Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 22-Dec-2005 11:17:44 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)... Executing hboot on n5 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n6 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n7 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n8 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n9 (cesg-node4.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... n5... n6... n7... n8... n9... 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 autoaco ======================= 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, 1640 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 HZ MET 35 HB2 HG2 LEU 36 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 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 TYR 60 HB2 QE PRO 61 QB QG QD CYS 62 HG GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LEU 76 QD1 SER 81 QB GLU 83 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 LYS 110 HD2 HE2 LYS 114 QG HE2 TYR 116 HB2 MET 117 HB2 LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HE3 ASN 131 HA QB PHE 132 QE HZ GLU 134 HB2 TRP 135 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 LYS 140 HB2 HG2 HD2 HE2 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 QG1 SER 166 H HA QB HIS 167 H VAL 168 QG1 LEU 169 HG QD1 ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 187 missing chemical shifts, completeness 81.0%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HG2 GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1501 0.005 0.005 0.034 0.013 2 0.030 2 1504 0.000 0.000 0.029 0.005 0 0.030 3 1504 0.001 0.010 0.276 0.055 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 ASP 106 2.757 2.787 0.032 2 H GLU 109 8.025 8.048 0.034 13 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 1771 1 0.034 H GLU 109 2208 1 0.032 HB2 ASP 106 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2929 0.003 0.003 0.030 0.013 0 0.030 2 2933 -0.003 -0.004 0.030 0.009 0 0.030 3 2933 0.000 -0.020 0.299 0.091 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 272 0.005 0.004 0.029 0.013 0 0.030 2 272 -0.006 -0.006 0.019 0.009 0 0.030 3 272 0.000 0.000 0.120 0.007 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: 32.96 27.95 5.01 0.999 0.001 trans 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: 32.24 27.95 4.30 1.000 0.000 trans PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.1/lib/cyana.lib Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 9 s, f = 5.45858. Structure minimized in 8 s, f = 4.99995. Structure minimized in 9 s, f = 4.60435. Structure minimized in 11 s, f = 7.17553. Structure minimized in 9 s, f = 4.65426. Structure minimized in 9 s, f = 3.04914. Structure minimized in 9 s, f = 2.44042. Structure minimized in 10 s, f = 4.37056. Structure minimized in 9 s, f = 3.22436. Structure minimized in 12 s, f = 4.93047. Structure minimized in 8 s, f = 3.16684. Structure minimized in 8 s, f = 3.81226. Structure minimized in 10 s, f = 4.07559. Structure minimized in 8 s, f = 3.36419. Structure minimized in 9 s, f = 5.15005. Structure minimized in 9 s, f = 3.88507. Structure minimized in 12 s, f = 4.30076. Structure minimized in 8 s, f = 5.88196. Structure minimized in 10 s, f = 3.38737. Structure minimized in 9 s, f = 5.70239. Structure minimized in 9 s, f = 6.90284. Structure minimized in 9 s, f = 5.33198. Structure minimized in 10 s, f = 4.60211. Structure minimized in 10 s, f = 3.96525. Structure minimized in 9 s, f = 7.55301. Structure minimized in 9 s, f = 3.68993. Structure minimized in 8 s, f = 4.11759. Structure minimized in 8 s, f = 3.83712. Structure minimized in 8 s, f = 2.02048. Structure minimized in 13 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 8 s, f = 5.69480. Structure minimized in 9 s, f = 2.75139. Structure minimized in 12 s, f = 5.95742. Structure minimized in 9 s, f = 6.19448. Structure minimized in 9 s, f = 7.10773. Structure minimized in 8 s, f = 7.48382. Structure minimized in 9 s, f = 4.90858. Structure minimized in 10 s, f = 10.0391. Structure minimized in 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 8 s, f = 3.96982. Structure minimized in 12 s, f = 2.13265. Structure minimized in 8 s, f = 5.63891. Structure minimized in 8 s, f = 2.86160. Structure minimized in 11 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 8 s, f = 3.88881. Structure minimized in 10 s, f = 3.40429. Structure minimized in 10 s, f = 6.32657. Structure minimized in 10 s, f = 4.35633. Structure minimized in 9 s, f = 2.65963. Structure minimized in 9 s, f = 3.29752. Structure minimized in 8 s, f = 4.95912. Structure minimized in 9 s, f = 2.14640. Structure minimized in 9 s, f = 2.30968. Structure minimized in 8 s, f = 2.99313. Structure minimized in 9 s, f = 7.07933. Structure minimized in 8 s, f = 5.06285. Structure minimized in 8 s, f = 4.48616. Structure minimized in 8 s, f = 3.88759. Structure minimized in 12 s, f = 7.27520. Structure minimized in 8 s, f = 4.28078. Structure minimized in 10 s, f = 3.78410. Structure minimized in 10 s, f = 3.52276. Structure minimized in 10 s, f = 6.54138. Structure minimized in 8 s, f = 2.97963. Structure minimized in 9 s, f = 3.62814. Structure minimized in 7 s, f = 3.64068. Structure minimized in 10 s, f = 3.80486. Structure minimized in 10 s, f = 4.59466. Structure minimized in 9 s, f = 4.03489. Structure minimized in 10 s, f = 4.92435. Structure minimized in 8 s, f = 2.31819. Structure minimized in 10 s, f = 6.71669. Structure minimized in 8 s, f = 3.21275. Structure minimized in 9 s, f = 3.45742. Structure minimized in 7 s, f = 2.48176. Structure minimized in 9 s, f = 2.71148. Structure minimized in 8 s, f = 6.65035. Structure minimized in 10 s, f = 2.94558. Structure minimized in 9 s, f = 4.54414. Structure minimized in 10 s, f = 3.38188. Structure minimized in 8 s, f = 2.59779. Structure minimized in 7 s, f = 4.88813. Structure minimized in 8 s, f = 4.56369. 100 structures finished in 61 s (0 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, 1640 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. - calibration: peaks select "** list=1" 1838 of 1838 peaks, 1838 of 1838 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1838 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - calibration: read peaks c13no format= append Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. - calibration: peaks select "** list=2" 3498 of 5336 peaks, 3498 of 5336 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 3498 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. - calibration: peaks select "** list=3" 570 of 5906 peaks, 570 of 5906 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 570 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% - calibration: peaks select ** 5906 of 5906 peaks, 5906 of 5906 assignments selected. - noeassign: peaks select none 0 of 5906 peaks, 0 of 5906 assignments selected. - noeassign: peak unassign "! / **" Assignment of 5906 peaks deleted. - noeassign: peaks select "! *, *" 5906 of 5906 peaks, 5906 of 5906 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 4080 upper limits added, 13/22 at lower/upper bound, average 3.99 A. - noeassign: distance unique 265 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 1094 of 3815 distance constraints, 3054 of 9075 assignments selected. - noeassign: distance combine sort=individual equal 1094 constraints: 2 unchanged, 1092 combined, 0 deleted. - noeassign: distance select "*, *" 3815 of 3815 distance constraints, 12125 of 12125 assignments selected. - noeassign: distance multiple 1036 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2779 upper limits, 10118 assignments. - noeassign: caltab Distance bounds: -2.99 A: 95 3.4% 3.00-3.99 A: 1798 64.7% 4.00-4.99 A: 829 29.8% 5.00-5.99 A: 56 2.0% 6.00- A: 0 0.0% All: 2779 100.0% - noeassign: ramaaco Ramachandran angle constraints for 147 residues added. - noeassign: rotameraco Rotamer angle constraints for 260 residues added. - noeassign: write aco cycle.aco Angle constraint file "cycle.aco" written, 2838 constraints for 554 angles. - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco,cycle.aco prefix=cyc le1 - 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, 2779 upper limits, 10118 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 130 s, f = 217.621. Structure annealed in 134 s, f = 222.096. Structure annealed in 135 s, f = 249.626. Structure annealed in 133 s, f = 212.461. Structure annealed in 131 s, f = 194.271. Structure annealed in 136 s, f = 275.845. Structure annealed in 138 s, f = 686.703. Structure annealed in 132 s, f = 179.259. Structure annealed in 127 s, f = 309.563. Structure annealed in 132 s, f = 241.282. Structure annealed in 132 s, f = 342.726. Structure annealed in 133 s, f = 397.498. Structure annealed in 132 s, f = 223.911. Structure annealed in 137 s, f = 720.411. Structure annealed in 131 s, f = 227.958. Structure annealed in 141 s, f = 513.173. Structure annealed in 127 s, f = 215.721. Structure annealed in 126 s, f = 491.109. Structure annealed in 131 s, f = 172.623. Structure annealed in 132 s, f = 251.803. Structure annealed in 133 s, f = 569.370. Structure annealed in 139 s, f = 442.994. Structure annealed in 122 s, f = 221.991. Structure annealed in 133 s, f = 701.692. Structure annealed in 128 s, f = 210.886. Structure annealed in 125 s, f = 266.669. Structure annealed in 132 s, f = 272.104. Structure annealed in 130 s, f = 280.412. Structure annealed in 131 s, f = 371.374. Structure annealed in 128 s, f = 329.611. Structure annealed in 130 s, f = 223.098. Structure annealed in 130 s, f = 204.475. Structure annealed in 143 s, f = 644.518. Structure annealed in 128 s, f = 243.439. Structure annealed in 128 s, f = 231.182. Structure annealed in 140 s, f = 526.068. Structure annealed in 124 s, f = 255.996. Structure annealed in 127 s, f = 193.712. Structure annealed in 132 s, f = 713.803. Structure annealed in 135 s, f = 584.374. Structure annealed in 126 s, f = 301.801. Structure annealed in 140 s, f = 536.657. Structure annealed in 125 s, f = 200.137. Structure annealed in 128 s, f = 491.890. Structure annealed in 128 s, f = 217.130. Structure annealed in 137 s, f = 407.503. Structure annealed in 133 s, f = 242.524. Structure annealed in 128 s, f = 232.934. Structure annealed in 126 s, f = 208.740. Structure annealed in 133 s, f = 522.545. Structure annealed in 128 s, f = 343.786. Structure annealed in 129 s, f = 289.521. Structure annealed in 135 s, f = 560.620. Structure annealed in 132 s, f = 531.536. Structure annealed in 128 s, f = 263.937. Structure annealed in 133 s, f = 480.882. Structure annealed in 125 s, f = 383.574. Structure annealed in 131 s, f = 302.301. Structure annealed in 131 s, f = 270.765. Structure annealed in 136 s, f = 534.391. Structure annealed in 128 s, f = 297.977. Structure annealed in 135 s, f = 680.768. Structure annealed in 128 s, f = 415.427. Structure annealed in 127 s, f = 166.420. Structure annealed in 130 s, f = 345.930. Structure annealed in 128 s, f = 356.593. Structure annealed in 125 s, f = 210.736. Structure annealed in 133 s, f = 166.985. Structure annealed in 133 s, f = 543.723. Structure annealed in 131 s, f = 229.545. Structure annealed in 134 s, f = 660.499. Structure annealed in 125 s, f = 252.931. Structure annealed in 131 s, f = 737.871. Structure annealed in 131 s, f = 336.532. Structure annealed in 137 s, f = 558.682. Structure annealed in 138 s, f = 788.971. Structure annealed in 134 s, f = 363.068. Structure annealed in 128 s, f = 196.896. Structure annealed in 135 s, f = 230.481. Structure annealed in 128 s, f = 366.037. Structure annealed in 131 s, f = 501.310. Structure annealed in 126 s, f = 284.162. Structure annealed in 134 s, f = 461.047. Structure annealed in 129 s, f = 534.265. Structure annealed in 130 s, f = 251.471. Structure annealed in 127 s, f = 222.759. Structure annealed in 127 s, f = 186.488. Structure annealed in 125 s, f = 188.664. Structure annealed in 131 s, f = 466.907. Structure annealed in 126 s, f = 256.572. Structure annealed in 128 s, f = 146.359. Structure annealed in 130 s, f = 426.010. Structure annealed in 129 s, f = 240.302. Structure annealed in 127 s, f = 207.950. Structure annealed in 127 s, f = 282.348. Structure annealed in 127 s, f = 194.414. Structure annealed in 127 s, f = 442.780. Structure annealed in 124 s, f = 190.357. Structure annealed in 125 s, f = 330.557. Structure annealed in 123 s, f = 261.999. 100 structures finished in 682 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 146.36 2 0.0652 1.89 137 100.3 0.65 70 8.3556 36.96 2 166.42 7 0.0725 2.09 123 92.5 0.66 63 9.0316 48.92 3 166.98 4 0.0714 2.19 151 102.9 0.63 73 8.5633 39.60 4 172.62 9 0.0744 3.31 127 91.3 0.65 75 8.8270 40.21 5 179.26 7 0.0745 2.31 131 100.5 0.71 67 9.0081 43.03 6 186.49 7 0.0777 2.38 147 102.4 0.74 60 8.1133 39.68 7 188.66 7 0.0726 2.36 155 108.9 0.89 7710.3559 54.66 8 190.36 6 0.0746 2.25 145 107.1 0.73 7010.2181 57.53 9 193.71 8 0.0788 2.59 161 108.4 0.58 74 8.5274 38.94 10 194.27 5 0.0755 2.46 166 111.7 0.77 7510.4846 49.80 11 194.41 6 0.0791 3.59 145 98.3 0.51 76 9.9317 46.03 12 196.36 7 0.0785 2.30 181 118.1 0.62 77 8.1541 30.34 13 200.14 7 0.0777 2.64 154 112.9 0.84 8010.2138 39.57 14 204.48 5 0.0775 3.10 177 113.2 0.78 8110.5374 46.60 15 207.95 6 0.0801 3.37 180 118.9 0.94 70 9.0332 42.26 16 208.74 8 0.0794 2.92 160 109.0 0.62 7910.9947 42.31 17 210.74 5 0.0795 2.59 165 109.1 0.65 6610.4987 69.12 18 210.89 8 0.0779 2.37 189 120.9 0.66 7410.5152 53.01 19 212.46 7 0.0787 2.46 196 118.9 0.62 8710.9482 49.13 20 215.72 6 0.0809 2.79 183 115.2 0.66 7810.5261 48.90 Ave 192.35 6 0.0763 2.60 159 108.0 0.69 74 9.6419 45.83 +/- 17.92 2 0.0037 0.44 21 8.4 0.10 6 0.9747 8.37 Min 146.36 2 0.0652 1.89 123 91.3 0.51 60 8.1133 30.34 Max 215.72 9 0.0809 3.59 196 120.9 0.94 8710.9947 69.12 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: 771 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle1.upl" read, 2779 upper limits, 10118 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4232 upper limits added, 14/22 at lower/upper bound, average 3.98 A. 876 duplicate distance constraints deleted. 1031 of 3356 distance constraints, 1293 of 4362 assignments selected. 1031 constraints: 3 unchanged, 1028 combined, 0 deleted. 3356 of 3356 distance constraints, 5650 of 5650 assignments selected. 877 distance constraints deleted. Distance constraint file "cycle2.upl" written, 2479 upper limits, 4497 assignments. Distance bounds: -2.99 A: 105 4.2% 3.00-3.99 A: 1615 65.1% 4.00-4.99 A: 713 28.8% 5.00-5.99 A: 45 1.8% 6.00- A: 0 0.0% All: 2479 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, 2479 upper limits, 4497 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 93 s, f = 244.225. Structure annealed in 91 s, f = 88.3740. Structure annealed in 88 s, f = 83.6928. Structure annealed in 94 s, f = 103.154. Structure annealed in 90 s, f = 77.0499. Structure annealed in 90 s, f = 71.9327. Structure annealed in 91 s, f = 68.3237. Structure annealed in 91 s, f = 75.6000. Structure annealed in 96 s, f = 356.972. Structure annealed in 90 s, f = 103.012. Structure annealed in 90 s, f = 92.6843. Structure annealed in 92 s, f = 171.351. Structure annealed in 90 s, f = 73.4562. Structure annealed in 93 s, f = 74.6496. Structure annealed in 91 s, f = 92.5532. Structure annealed in 92 s, f = 72.4411. Structure annealed in 88 s, f = 75.2287. Structure annealed in 89 s, f = 71.2230. Structure annealed in 89 s, f = 63.4793. Structure annealed in 92 s, f = 226.264. Structure annealed in 92 s, f = 93.6357. Structure annealed in 93 s, f = 69.0961. Structure annealed in 92 s, f = 62.3292. Structure annealed in 91 s, f = 80.6679. Structure annealed in 89 s, f = 70.3942. Structure annealed in 91 s, f = 94.7045. Structure annealed in 90 s, f = 69.7052. Structure annealed in 89 s, f = 67.2702. Structure annealed in 91 s, f = 136.668. Structure annealed in 92 s, f = 109.824. Structure annealed in 93 s, f = 77.2926. Structure annealed in 90 s, f = 84.5741. Structure annealed in 88 s, f = 77.7823. Structure annealed in 88 s, f = 79.6226. Structure annealed in 87 s, f = 75.6550. Structure annealed in 92 s, f = 92.1552. Structure annealed in 95 s, f = 105.109. Structure annealed in 93 s, f = 65.3230. Structure annealed in 93 s, f = 172.423. Structure annealed in 89 s, f = 75.6247. Structure annealed in 92 s, f = 81.1387. Structure annealed in 94 s, f = 176.474. Structure annealed in 90 s, f = 66.2321. Structure annealed in 92 s, f = 75.6538. Structure annealed in 88 s, f = 69.7524. Structure annealed in 91 s, f = 78.7915. Structure annealed in 90 s, f = 69.9106. Structure annealed in 89 s, f = 80.6265. Structure annealed in 91 s, f = 70.6078. Structure annealed in 91 s, f = 87.4832. Structure annealed in 89 s, f = 87.9212. Structure annealed in 89 s, f = 61.2525. Structure annealed in 87 s, f = 65.9121. Structure annealed in 88 s, f = 67.0123. Structure annealed in 90 s, f = 92.8103. Structure annealed in 88 s, f = 63.7382. Structure annealed in 92 s, f = 106.854. Structure annealed in 91 s, f = 109.106. Structure annealed in 90 s, f = 64.7690. Structure annealed in 92 s, f = 78.2004. Structure annealed in 87 s, f = 86.2270. Structure annealed in 91 s, f = 85.4830. Structure annealed in 92 s, f = 65.0892. Structure annealed in 91 s, f = 96.2730. Structure annealed in 92 s, f = 82.7844. Structure annealed in 89 s, f = 76.1110. Structure annealed in 91 s, f = 67.2732. Structure annealed in 93 s, f = 72.4737. Structure annealed in 89 s, f = 72.2130. Structure annealed in 87 s, f = 77.7433. Structure annealed in 94 s, f = 174.280. Structure annealed in 93 s, f = 106.851. Structure annealed in 91 s, f = 157.839. Structure annealed in 92 s, f = 72.3294. Structure annealed in 90 s, f = 69.9219. Structure annealed in 90 s, f = 76.6694. Structure annealed in 85 s, f = 79.1240. Structure annealed in 92 s, f = 109.302. Structure annealed in 95 s, f = 208.344. Structure annealed in 96 s, f = 365.595. Structure annealed in 90 s, f = 79.2830. Structure annealed in 89 s, f = 79.7448. Structure annealed in 91 s, f = 63.8959. Structure annealed in 89 s, f = 67.8576. Structure annealed in 90 s, f = 71.2972. Structure annealed in 92 s, f = 68.5932. Structure annealed in 88 s, f = 73.3488. Structure annealed in 91 s, f = 65.0883. Structure annealed in 99 s, f = 71.7733. Structure annealed in 89 s, f = 72.5160. Structure annealed in 92 s, f = 105.621. Structure annealed in 89 s, f = 122.204. Structure annealed in 93 s, f = 93.5363. Structure annealed in 90 s, f = 80.2108. Structure annealed in 93 s, f = 165.599. Structure annealed in 93 s, f = 66.4071. Structure annealed in 89 s, f = 81.2271. Structure annealed in 106 s, f = 284.370. Structure annealed in 84 s, f = 78.0891. Structure annealed in 88 s, f = 80.9896. 100 structures finished in 487 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 61.25 9 0.0672 1.50 39 46.1 0.43 27 3.1935 11.83 2 62.33 9 0.0680 1.37 32 45.7 0.44 34 3.5178 11.96 3 63.48 10 0.0692 1.42 34 42.0 0.51 25 3.6313 15.64 4 63.74 6 0.0681 1.46 38 44.0 0.44 31 3.8346 22.61 5 63.90 5 0.0687 1.45 29 46.1 0.41 40 4.0117 16.10 6 64.77 6 0.0668 1.36 45 47.4 0.58 38 4.5468 26.90 7 65.09 8 0.0699 1.05 31 43.8 0.42 39 3.7846 13.42 8 65.09 7 0.0704 1.40 36 42.6 0.69 34 3.4240 12.64 9 65.32 10 0.0708 1.38 35 42.8 0.50 23 3.0231 11.13 10 65.91 6 0.0676 1.34 46 46.9 0.70 27 3.6873 16.77 11 66.23 6 0.0672 1.40 50 49.6 0.55 41 4.1657 24.39 12 66.41 11 0.0709 1.39 38 45.3 0.42 34 3.5548 15.78 13 67.01 4 0.0692 1.39 45 49.1 0.51 37 4.0343 19.16 14 67.27 7 0.0701 1.16 34 44.9 0.36 44 4.6975 25.20 15 67.27 11 0.0694 1.18 42 50.3 0.72 26 3.7037 19.49 16 67.86 7 0.0694 1.08 47 52.1 0.55 33 3.4784 17.05 17 68.32 7 0.0695 1.19 59 51.5 0.38 44 3.9433 14.39 18 68.59 7 0.0678 1.30 58 51.6 0.56 34 4.3218 22.71 19 69.10 6 0.0706 2.18 38 46.4 0.52 38 4.4721 24.82 20 69.71 6 0.0689 1.36 46 48.3 0.54 26 5.0372 39.76 Ave 65.93 7 0.0690 1.37 41 46.8 0.51 34 3.9032 19.09 +/- 2.22 2 0.0012 0.22 8 3.0 0.10 6 0.5033 6.77 Min 61.25 4 0.0668 1.05 29 42.0 0.36 23 3.0231 11.13 Max 69.71 11 0.0709 2.18 59 52.1 0.72 44 5.0372 39.76 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: 541 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle2.upl" read, 2479 upper limits, 4497 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4122 upper limits added, 14/21 at lower/upper bound, average 3.98 A. 968 duplicate distance constraints deleted. 842 distance constraints deleted. Distance constraint file "cycle3.upl" written, 2312 upper limits, 2771 assignments. Distance bounds: -2.99 A: 76 3.3% 3.00-3.99 A: 1116 48.3% 4.00-4.99 A: 1015 43.9% 5.00-5.99 A: 103 4.5% 6.00- A: 0 0.0% All: 2312 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, 2312 upper limits, 2771 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 81 s, f = 114.821. Structure annealed in 80 s, f = 111.084. Structure annealed in 82 s, f = 120.530. Structure annealed in 81 s, f = 122.634. Structure annealed in 77 s, f = 118.547. Structure annealed in 83 s, f = 138.998. Structure annealed in 81 s, f = 102.629. Structure annealed in 82 s, f = 129.400. Structure annealed in 79 s, f = 129.825. Structure annealed in 77 s, f = 109.384. Structure annealed in 83 s, f = 126.329. Structure annealed in 82 s, f = 104.773. Structure annealed in 95 s, f = 1339.13. Structure annealed in 82 s, f = 184.468. Structure annealed in 81 s, f = 144.730. Structure annealed in 80 s, f = 101.078. Structure annealed in 80 s, f = 107.882. Structure annealed in 80 s, f = 121.958. Structure annealed in 81 s, f = 112.592. Structure annealed in 81 s, f = 100.660. Structure annealed in 81 s, f = 110.209. Structure annealed in 81 s, f = 122.220. Structure annealed in 81 s, f = 109.319. Structure annealed in 79 s, f = 119.385. Structure annealed in 80 s, f = 119.316. Structure annealed in 82 s, f = 122.639. Structure annealed in 81 s, f = 135.207. Structure annealed in 80 s, f = 109.698. Structure annealed in 80 s, f = 113.852. Structure annealed in 79 s, f = 111.233. Structure annealed in 84 s, f = 184.364. Structure annealed in 82 s, f = 109.958. Structure annealed in 82 s, f = 112.072. Structure annealed in 81 s, f = 103.537. Structure annealed in 82 s, f = 113.189. Structure annealed in 84 s, f = 224.819. Structure annealed in 80 s, f = 107.235. Structure annealed in 80 s, f = 123.721. Structure annealed in 81 s, f = 132.444. Structure annealed in 83 s, f = 116.682. Structure annealed in 84 s, f = 179.191. Structure annealed in 79 s, f = 111.587. Structure annealed in 79 s, f = 102.533. Structure annealed in 84 s, f = 219.356. Structure annealed in 81 s, f = 149.456. Structure annealed in 87 s, f = 136.831. Structure annealed in 80 s, f = 103.821. Structure annealed in 86 s, f = 141.387. Structure annealed in 81 s, f = 241.818. Structure annealed in 80 s, f = 144.389. Structure annealed in 82 s, f = 107.812. Structure annealed in 83 s, f = 127.987. Structure annealed in 79 s, f = 116.590. Structure annealed in 83 s, f = 130.761. Structure annealed in 85 s, f = 125.789. Structure annealed in 81 s, f = 140.740. Structure annealed in 78 s, f = 127.661. Structure annealed in 84 s, f = 102.294. Structure annealed in 81 s, f = 125.331. Structure annealed in 82 s, f = 133.833. Structure annealed in 80 s, f = 161.335. Structure annealed in 80 s, f = 111.868. Structure annealed in 81 s, f = 131.234. Structure annealed in 79 s, f = 103.646. Structure annealed in 84 s, f = 105.475. Structure annealed in 78 s, f = 259.825. Structure annealed in 81 s, f = 191.217. Structure annealed in 83 s, f = 143.861. Structure annealed in 80 s, f = 115.747. Structure annealed in 84 s, f = 110.615. Structure annealed in 81 s, f = 128.193. Structure annealed in 80 s, f = 112.553. Structure annealed in 78 s, f = 115.500. Structure annealed in 79 s, f = 99.4082. Structure annealed in 96 s, f = 135.667. Structure annealed in 98 s, f = 132.395. Structure annealed in 81 s, f = 97.8915. Structure annealed in 83 s, f = 117.200. Structure annealed in 83 s, f = 95.8639. Structure annealed in 82 s, f = 125.289. Structure annealed in 78 s, f = 106.297. Structure annealed in 79 s, f = 114.112. Structure annealed in 80 s, f = 105.108. Structure annealed in 78 s, f = 103.667. Structure annealed in 79 s, f = 97.0023. Structure annealed in 79 s, f = 109.631. Structure annealed in 80 s, f = 108.925. Structure annealed in 79 s, f = 135.191. Structure annealed in 92 s, f = 1465.17. Structure annealed in 81 s, f = 123.981. Structure annealed in 81 s, f = 174.535. Structure annealed in 81 s, f = 95.4327. Structure annealed in 83 s, f = 119.199. Structure annealed in 78 s, f = 103.074. Structure annealed in 81 s, f = 108.755. Structure annealed in 80 s, f = 126.497. Structure annealed in 81 s, f = 208.818. Structure annealed in 77 s, f = 195.692. Structure annealed in 103 s, f = 136.401. Structure annealed in 103 s, f = 122.436. 100 structures finished in 456 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 95.43 49 0.1092 1.56 57 59.4 0.86 40 4.5971 19.66 2 95.86 42 0.1099 1.44 76 62.9 0.63 36 4.0623 19.97 3 97.00 47 0.1112 1.52 58 61.6 0.64 37 4.5579 23.36 4 97.89 50 0.1115 1.43 69 61.2 0.56 35 4.4526 20.73 5 99.41 49 0.1097 1.82 67 63.8 0.89 49 4.8764 24.42 6 100.66 60 0.1140 1.68 73 62.5 0.62 33 4.0654 18.60 7 101.07 50 0.1155 2.46 58 58.3 0.58 43 4.3560 16.58 8 102.29 52 0.1117 1.36 77 64.0 0.71 36 4.7643 20.73 9 102.53 69 0.1147 1.52 64 60.0 0.51 39 4.9937 22.36 10 102.63 56 0.1159 1.50 66 63.4 0.53 32 4.3321 21.48 11 103.07 62 0.1169 1.61 63 57.7 0.52 40 4.4181 18.92 12 103.54 59 0.1139 1.84 76 66.9 0.53 39 5.2105 24.72 13 103.65 62 0.1180 1.58 69 62.1 0.54 33 3.6640 14.83 14 103.67 60 0.1159 1.40 76 63.7 0.60 37 4.2810 20.59 15 103.82 58 0.1160 1.40 72 62.2 0.65 33 4.0894 15.62 16 104.77 58 0.1166 1.79 67 59.6 0.68 43 4.7016 18.66 17 105.11 55 0.1149 1.78 87 65.9 0.64 38 4.5049 18.71 18 105.47 51 0.1100 1.38 56 60.5 0.58 42 7.6536 49.72 19 106.30 64 0.1168 1.98 71 63.1 0.58 41 4.6770 23.77 20 107.24 63 0.1171 1.71 73 69.1 0.68 37 4.3624 23.14 Ave 102.07 56 0.1140 1.64 69 62.4 0.63 38 4.6310 21.83 +/- 3.32 7 0.0028 0.26 8 2.8 0.10 4 0.7752 6.95 Min 95.43 42 0.1092 1.36 56 57.7 0.51 32 3.6640 14.83 Max 107.24 69 0.1180 2.46 87 69.1 0.89 49 7.6536 49.72 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: 505 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle3.upl" read, 2312 upper limits, 2771 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4132 upper limits added, 11/65 at lower/upper bound, average 4.08 A. 1008 duplicate distance constraints deleted. 853 distance constraints deleted. Distance constraint file "cycle4.upl" written, 2271 upper limits, 2702 assignments. Distance bounds: -2.99 A: 57 2.5% 3.00-3.99 A: 918 40.4% 4.00-4.99 A: 1042 45.9% 5.00-5.99 A: 252 11.1% 6.00- A: 0 0.0% All: 2271 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, 2271 upper limits, 2702 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 77 s, f = 16.6857. Structure annealed in 81 s, f = 32.8663. Structure annealed in 80 s, f = 32.1792. Structure annealed in 77 s, f = 13.9596. Structure annealed in 77 s, f = 49.4544. Structure annealed in 78 s, f = 24.6249. Structure annealed in 76 s, f = 26.5659. Structure annealed in 76 s, f = 29.3765. Structure annealed in 72 s, f = 27.0913. Structure annealed in 72 s, f = 31.1284. Structure annealed in 78 s, f = 17.2567. Structure annealed in 78 s, f = 19.6298. Structure annealed in 78 s, f = 23.6067. Structure annealed in 76 s, f = 16.8037. Structure annealed in 86 s, f = 549.689. Structure annealed in 80 s, f = 21.4153. Structure annealed in 77 s, f = 18.4077. Structure annealed in 76 s, f = 15.2078. Structure annealed in 78 s, f = 29.6431. Structure annealed in 77 s, f = 33.2077. Structure annealed in 75 s, f = 35.1085. Structure annealed in 76 s, f = 47.6017. Structure annealed in 74 s, f = 23.0768. Structure annealed in 80 s, f = 38.9049. Structure annealed in 77 s, f = 19.0257. Structure annealed in 77 s, f = 21.7627. Structure annealed in 78 s, f = 28.6247. Structure annealed in 77 s, f = 18.2929. Structure annealed in 78 s, f = 30.3523. Structure annealed in 78 s, f = 21.0104. Structure annealed in 80 s, f = 36.4621. Structure annealed in 78 s, f = 31.7760. Structure annealed in 79 s, f = 32.3797. Structure annealed in 76 s, f = 24.0225. Structure annealed in 76 s, f = 20.9394. Structure annealed in 77 s, f = 20.0042. Structure annealed in 77 s, f = 44.5922. Structure annealed in 75 s, f = 53.8941. Structure annealed in 80 s, f = 157.324. Structure annealed in 74 s, f = 24.0344. Structure annealed in 76 s, f = 24.7977. Structure annealed in 80 s, f = 84.4323. Structure annealed in 90 s, f = 1139.28. Structure annealed in 78 s, f = 36.7578. Structure annealed in 74 s, f = 16.0890. Structure annealed in 77 s, f = 16.7902. Structure annealed in 74 s, f = 10.4081. Structure annealed in 77 s, f = 22.1749. Structure annealed in 76 s, f = 45.9544. Structure annealed in 77 s, f = 34.2637. Structure annealed in 79 s, f = 35.0080. Structure annealed in 78 s, f = 18.7621. Structure annealed in 81 s, f = 35.3801. Structure annealed in 77 s, f = 27.5396. Structure annealed in 78 s, f = 123.483. Structure annealed in 76 s, f = 36.8526. Structure annealed in 76 s, f = 17.6665. Structure annealed in 79 s, f = 28.4136. Structure annealed in 80 s, f = 17.9786. Structure annealed in 83 s, f = 16.4098. Structure annealed in 78 s, f = 28.4352. Structure annealed in 76 s, f = 34.9976. Structure annealed in 79 s, f = 24.9167. Structure annealed in 70 s, f = 33.4590. Structure annealed in 78 s, f = 22.5731. Structure annealed in 78 s, f = 21.6896. Structure annealed in 76 s, f = 17.0631. Structure annealed in 77 s, f = 18.6874. Structure annealed in 78 s, f = 14.4002. Structure annealed in 78 s, f = 26.9016. Structure annealed in 77 s, f = 22.6796. Structure annealed in 79 s, f = 14.4991. Structure annealed in 79 s, f = 25.7800. Structure annealed in 77 s, f = 108.589. Structure annealed in 78 s, f = 18.3087. Structure annealed in 79 s, f = 16.1913. Structure annealed in 74 s, f = 19.2744. Structure annealed in 75 s, f = 52.7543. Structure annealed in 89 s, f = 14.8024. Structure annealed in 95 s, f = 22.6621. Structure annealed in 75 s, f = 23.0903. Structure annealed in 73 s, f = 20.2973. Structure annealed in 77 s, f = 24.4644. Structure annealed in 75 s, f = 36.7657. Structure annealed in 78 s, f = 22.0287. Structure annealed in 77 s, f = 29.7729. Structure annealed in 76 s, f = 40.6504. Structure annealed in 78 s, f = 20.9316. Structure annealed in 78 s, f = 40.8188. Structure annealed in 77 s, f = 11.1881. Structure annealed in 79 s, f = 139.372. Structure annealed in 78 s, f = 55.7145. Structure annealed in 83 s, f = 250.277. Structure annealed in 76 s, f = 16.6280. Structure annealed in 77 s, f = 61.7759. Structure annealed in 78 s, f = 47.9847. Structure annealed in 75 s, f = 22.1725. Structure annealed in 78 s, f = 30.1285. Structure annealed in 105 s, f = 16.1137. Structure annealed in 99 s, f = 31.4893. 100 structures finished in 450 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 10.41 7 0.0254 0.42 13 22.8 0.32 11 2.3264 12.36 2 11.19 13 0.0272 0.57 18 23.8 0.35 12 2.0711 9.19 3 13.96 21 0.0324 0.79 20 24.6 0.39 16 2.4107 10.48 4 14.40 20 0.0351 1.16 17 24.3 0.40 13 2.1632 9.24 5 14.50 19 0.0357 1.08 16 25.4 0.39 10 1.9780 8.85 6 14.80 16 0.0346 0.90 21 28.2 0.41 6 1.7396 8.31 7 15.21 19 0.0365 0.90 19 26.1 0.37 8 1.8901 8.61 8 16.09 17 0.0336 1.22 24 29.7 0.40 13 2.5007 13.03 9 16.11 12 0.0399 1.58 14 24.3 0.41 9 2.1647 11.10 10 16.19 17 0.0351 0.78 17 27.6 0.46 12 2.5547 16.78 11 16.41 16 0.0359 1.01 23 28.2 0.41 10 2.2224 13.35 12 16.63 22 0.0391 1.48 22 26.2 0.33 12 2.3209 13.73 13 16.69 20 0.0397 1.14 18 24.7 0.38 14 2.2499 9.54 14 16.79 18 0.0388 1.56 20 24.3 0.54 13 2.4308 14.84 15 16.80 13 0.0408 1.57 19 26.0 0.46 8 1.9955 8.98 16 17.06 21 0.0362 1.18 25 27.3 0.61 18 2.6715 14.13 17 17.26 17 0.0391 1.12 22 26.5 0.41 13 2.5637 11.28 18 17.67 16 0.0357 1.11 26 29.6 0.39 13 2.4826 12.45 19 17.98 18 0.0357 1.11 24 29.3 0.47 20 3.1977 20.83 20 18.29 19 0.0430 1.46 19 28.8 0.31 7 1.9446 10.76 Ave 15.72 17 0.0360 1.11 20 26.4 0.41 12 2.2939 11.89 +/- 2.01 4 0.0041 0.32 3 2.1 0.07 3 0.3228 3.08 Min 10.41 7 0.0254 0.42 13 22.8 0.31 6 1.7396 8.31 Max 18.29 22 0.0430 1.58 26 29.7 0.61 20 3.1977 20.83 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: 497 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle4.upl" read, 2271 upper limits, 2702 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4098 upper limits added, 12/91 at lower/upper bound, average 4.09 A. 1070 duplicate distance constraints deleted. 830 distance constraints deleted. Distance constraint file "cycle5.upl" written, 2198 upper limits, 2496 assignments. Distance bounds: -2.99 A: 56 2.5% 3.00-3.99 A: 878 39.9% 4.00-4.99 A: 976 44.4% 5.00-5.99 A: 287 13.1% 6.00- A: 0 0.0% All: 2198 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, 2198 upper limits, 2496 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 76 s, f = 13.9753. Structure annealed in 73 s, f = 10.3771. Structure annealed in 77 s, f = 82.4993. Structure annealed in 77 s, f = 12.7197. Structure annealed in 77 s, f = 28.2876. Structure annealed in 76 s, f = 21.6595. Structure annealed in 77 s, f = 8.99216. Structure annealed in 77 s, f = 40.4888. Structure annealed in 75 s, f = 16.8231. Structure annealed in 73 s, f = 27.6322. Structure annealed in 78 s, f = 41.0931. Structure annealed in 74 s, f = 12.6029. Structure annealed in 74 s, f = 18.2736. Structure annealed in 74 s, f = 18.4646. Structure annealed in 77 s, f = 25.0072. Structure annealed in 78 s, f = 33.7929. Structure annealed in 76 s, f = 7.69562. Structure annealed in 77 s, f = 28.0459. Structure annealed in 77 s, f = 57.1673. Structure annealed in 78 s, f = 42.2471. Structure annealed in 90 s, f = 857.021. Structure annealed in 86 s, f = 1041.15. Structure annealed in 79 s, f = 27.1894. Structure annealed in 77 s, f = 52.0754. Structure annealed in 78 s, f = 13.2727. Structure annealed in 76 s, f = 13.1103. Structure annealed in 74 s, f = 11.4033. Structure annealed in 77 s, f = 16.0537. Structure annealed in 77 s, f = 22.4643. Structure annealed in 77 s, f = 18.1441. Structure annealed in 75 s, f = 12.2195. Structure annealed in 76 s, f = 10.1180. Structure annealed in 75 s, f = 10.7084. Structure annealed in 75 s, f = 12.7874. Structure annealed in 74 s, f = 18.5037. Structure annealed in 77 s, f = 12.5466. Structure annealed in 74 s, f = 11.8092. Structure annealed in 77 s, f = 13.8489. Structure annealed in 74 s, f = 17.9167. Structure annealed in 76 s, f = 17.6669. Structure annealed in 77 s, f = 28.3383. Structure annealed in 72 s, f = 13.3154. Structure annealed in 77 s, f = 16.9522. Structure annealed in 77 s, f = 45.5296. Structure annealed in 78 s, f = 36.1533. Structure annealed in 75 s, f = 12.5794. Structure annealed in 74 s, f = 37.8379. Structure annealed in 77 s, f = 26.2571. Structure annealed in 76 s, f = 14.7309. Structure annealed in 74 s, f = 8.17270. Structure annealed in 74 s, f = 16.4737. Structure annealed in 75 s, f = 20.3150. Structure annealed in 76 s, f = 13.9940. Structure annealed in 73 s, f = 24.3978. Structure annealed in 81 s, f = 24.7947. Structure annealed in 80 s, f = 19.8604. Structure annealed in 81 s, f = 534.382. Structure annealed in 75 s, f = 24.8098. Structure annealed in 74 s, f = 27.5203. Structure annealed in 77 s, f = 43.9283. Structure annealed in 74 s, f = 22.3515. Structure annealed in 74 s, f = 22.0826. Structure annealed in 76 s, f = 43.3785. Structure annealed in 74 s, f = 9.56919. Structure annealed in 77 s, f = 19.9891. Structure annealed in 75 s, f = 16.1241. Structure annealed in 76 s, f = 11.4144. Structure annealed in 79 s, f = 10.0745. Structure annealed in 73 s, f = 12.1617. Structure annealed in 75 s, f = 85.7126. Structure annealed in 75 s, f = 25.9147. Structure annealed in 77 s, f = 13.7881. Structure annealed in 75 s, f = 11.7316. Structure annealed in 79 s, f = 20.1429. Structure annealed in 74 s, f = 14.8090. Structure annealed in 77 s, f = 30.6596. Structure annealed in 93 s, f = 10.4513. Structure annealed in 93 s, f = 16.0565. Structure annealed in 74 s, f = 13.3807. Structure annealed in 73 s, f = 16.8502. Structure annealed in 75 s, f = 12.4562. Structure annealed in 82 s, f = 393.110. Structure annealed in 72 s, f = 12.4741. Structure annealed in 76 s, f = 12.7577. Structure annealed in 73 s, f = 11.1463. Structure annealed in 76 s, f = 14.3573. Structure annealed in 76 s, f = 19.2845. Structure annealed in 75 s, f = 19.2355. Structure annealed in 76 s, f = 17.2635. Structure annealed in 76 s, f = 17.6810. Structure annealed in 71 s, f = 7.63576. Structure annealed in 77 s, f = 16.7007. Structure annealed in 74 s, f = 14.7708. Structure annealed in 75 s, f = 15.4372. Structure annealed in 75 s, f = 24.7023. Structure annealed in 77 s, f = 13.2969. Structure annealed in 84 s, f = 712.676. Structure annealed in 76 s, f = 27.9460. Structure annealed in 102 s, f = 19.0444. Structure annealed in 98 s, f = 15.8434. 100 structures finished in 438 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.64 37 0.0263 1.35 9 15.9 0.31 7 1.7312 5.97 2 7.70 29 0.0211 0.79 14 17.3 0.40 9 1.8905 9.74 3 8.17 46 0.0259 0.75 7 18.6 0.29 9 1.8895 9.16 4 8.99 54 0.0247 0.76 14 20.7 0.34 10 2.1662 11.28 5 9.57 43 0.0316 1.40 9 17.4 0.28 10 1.8093 7.70 6 10.07 57 0.0316 0.89 11 18.9 0.31 9 1.9736 10.32 7 10.12 71 0.0290 0.78 11 19.5 0.34 14 2.1844 11.85 8 10.38 50 0.0330 1.35 7 17.8 0.30 11 2.0282 10.17 9 10.45 47 0.0289 0.95 17 21.0 0.41 11 2.0060 8.11 10 10.71 55 0.0335 1.32 12 17.9 0.42 10 1.8137 7.10 11 11.15 64 0.0322 1.10 12 20.3 0.37 12 2.0374 8.69 12 11.40 58 0.0313 1.20 14 22.1 0.36 9 1.9337 8.49 13 11.41 51 0.0314 1.06 13 22.4 0.40 10 2.1682 14.89 14 11.73 55 0.0370 1.35 8 18.5 0.38 7 1.7281 7.99 15 11.81 52 0.0341 1.12 12 21.2 0.40 10 1.8741 8.45 16 12.16 66 0.0341 0.91 13 20.9 0.33 13 2.0998 9.27 17 12.22 50 0.0330 0.98 12 22.7 0.34 9 2.2857 15.54 18 12.46 72 0.0346 0.88 16 21.2 0.30 12 2.2789 13.28 19 12.47 60 0.0357 1.38 8 20.1 0.40 13 2.2597 16.87 20 12.55 51 0.0361 1.40 10 20.8 0.41 14 2.0829 8.19 Ave 10.66 53 0.0313 1.09 11 19.8 0.35 10 2.0120 10.15 +/- 1.54 10 0.0040 0.23 3 1.8 0.05 2 0.1725 2.88 Min 7.64 29 0.0211 0.75 7 15.9 0.28 7 1.7281 5.97 Max 12.55 72 0.0370 1.40 17 22.7 0.42 14 2.2857 16.87 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: 487 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle5.upl" read, 2198 upper limits, 2496 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 4068 upper limits added, 11/96 at lower/upper bound, average 4.09 A. 1100 duplicate distance constraints deleted. 818 distance constraints deleted. Distance constraint file "cycle6.upl" written, 2150 upper limits, 2379 assignments. Distance bounds: -2.99 A: 58 2.7% 3.00-3.99 A: 851 39.6% 4.00-4.99 A: 931 43.3% 5.00-5.99 A: 310 14.4% 6.00- A: 0 0.0% All: 2150 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, 2150 upper limits, 2379 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 72 s, f = 8.44047. Structure annealed in 77 s, f = 7.71845. Structure annealed in 75 s, f = 7.42932. Structure annealed in 73 s, f = 6.11889. Structure annealed in 76 s, f = 6.35267. Structure annealed in 75 s, f = 6.43832. Structure annealed in 74 s, f = 4.26954. Structure annealed in 77 s, f = 6.86680. Structure annealed in 75 s, f = 4.05377. Structure annealed in 74 s, f = 20.6678. Structure annealed in 75 s, f = 10.7984. Structure annealed in 75 s, f = 4.68865. Structure annealed in 76 s, f = 20.3907. Structure annealed in 74 s, f = 4.37455. Structure annealed in 73 s, f = 21.7884. Structure annealed in 76 s, f = 36.8313. Structure annealed in 73 s, f = 4.39067. Structure annealed in 72 s, f = 8.46677. Structure annealed in 74 s, f = 7.51851. Structure annealed in 73 s, f = 6.61764. Structure annealed in 72 s, f = 9.81165. Structure annealed in 73 s, f = 29.1641. Structure annealed in 74 s, f = 10.5963. Structure annealed in 76 s, f = 9.58840. Structure annealed in 70 s, f = 7.93796. Structure annealed in 74 s, f = 5.30181. Structure annealed in 75 s, f = 8.99431. Structure annealed in 74 s, f = 11.3377. Structure annealed in 74 s, f = 25.4524. Structure annealed in 73 s, f = 8.12292. Structure annealed in 73 s, f = 9.20238. Structure annealed in 72 s, f = 3.96844. Structure annealed in 79 s, f = 16.8843. Structure annealed in 70 s, f = 8.39395. Structure annealed in 76 s, f = 5.22795. Structure annealed in 79 s, f = 192.313. Structure annealed in 75 s, f = 92.0856. Structure annealed in 75 s, f = 27.5199. Structure annealed in 74 s, f = 10.0754. Structure annealed in 74 s, f = 7.50690. Structure annealed in 72 s, f = 5.26923. Structure annealed in 78 s, f = 64.0467. Structure annealed in 79 s, f = 12.1723. Structure annealed in 74 s, f = 4.61624. Structure annealed in 75 s, f = 4.50380. Structure annealed in 73 s, f = 4.77528. Structure annealed in 77 s, f = 135.574. Structure annealed in 74 s, f = 10.4837. Structure annealed in 73 s, f = 17.5783. Structure annealed in 73 s, f = 8.18660. Structure annealed in 74 s, f = 6.72902. Structure annealed in 74 s, f = 5.25542. Structure annealed in 73 s, f = 8.52469. Structure annealed in 74 s, f = 6.00192. Structure annealed in 73 s, f = 5.43232. Structure annealed in 84 s, f = 12.5303. Structure annealed in 90 s, f = 984.133. Structure annealed in 72 s, f = 13.7974. Structure annealed in 74 s, f = 10.4019. Structure annealed in 76 s, f = 21.8944. Structure annealed in 75 s, f = 9.50457. Structure annealed in 75 s, f = 5.51926. Structure annealed in 74 s, f = 24.9358. Structure annealed in 73 s, f = 4.12196. Structure annealed in 72 s, f = 5.46809. Structure annealed in 73 s, f = 5.32632. Structure annealed in 74 s, f = 6.97745. Structure annealed in 77 s, f = 32.4758. Structure annealed in 75 s, f = 4.25464. Structure annealed in 76 s, f = 9.70089. Structure annealed in 77 s, f = 5.58172. Structure annealed in 75 s, f = 4.54556. Structure annealed in 74 s, f = 3.59838. Structure annealed in 75 s, f = 30.0717. Structure annealed in 76 s, f = 15.4175. Structure annealed in 88 s, f = 6.94996. Structure annealed in 73 s, f = 4.38912. Structure annealed in 73 s, f = 25.4696. Structure annealed in 90 s, f = 5.97817. Structure annealed in 74 s, f = 19.5384. Structure annealed in 71 s, f = 5.88373. Structure annealed in 74 s, f = 11.6227. Structure annealed in 74 s, f = 18.5496. Structure annealed in 74 s, f = 4.64027. Structure annealed in 72 s, f = 4.25691. Structure annealed in 76 s, f = 28.8372. Structure annealed in 69 s, f = 4.13350. Structure annealed in 74 s, f = 5.22845. Structure annealed in 74 s, f = 4.33729. Structure annealed in 75 s, f = 14.0634. Structure annealed in 74 s, f = 19.3555. Structure annealed in 73 s, f = 7.69497. Structure annealed in 75 s, f = 31.0662. Structure annealed in 76 s, f = 6.21998. Structure annealed in 75 s, f = 16.9761. Structure annealed in 72 s, f = 9.49902. Structure annealed in 74 s, f = 24.0128. Structure annealed in 96 s, f = 8.60671. Structure annealed in 69 s, f = 28.7681. Structure annealed in 96 s, f = 8.66727. 100 structures finished in 428 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.60 11 0.0114 0.43 8 12.8 0.33 3 1.3479 8.08 2 3.97 23 0.0126 0.30 6 12.6 0.41 4 1.5165 7.74 3 4.05 13 0.0148 0.67 8 12.2 0.32 6 1.5161 8.46 4 4.12 21 0.0175 0.70 6 11.6 0.35 6 1.3787 6.98 5 4.13 23 0.0150 0.47 5 12.7 0.36 5 1.3635 8.42 6 4.25 23 0.0184 0.68 5 11.4 0.40 3 1.2637 5.88 7 4.26 18 0.0125 0.28 6 13.9 0.40 5 1.4816 7.17 8 4.27 15 0.0154 0.59 6 13.1 0.30 6 1.3838 6.38 9 4.34 20 0.0153 0.66 8 12.4 0.39 4 1.4294 6.91 10 4.37 25 0.0174 0.68 3 12.4 0.33 5 1.3977 7.17 11 4.39 20 0.0206 0.74 5 10.4 0.31 5 1.3450 6.76 12 4.39 31 0.0193 0.45 5 12.2 0.30 3 1.2781 9.94 13 4.50 16 0.0158 0.64 7 13.7 0.33 4 1.3756 7.01 14 4.55 29 0.0149 0.40 8 12.8 0.34 5 1.6285 9.83 15 4.62 24 0.0196 0.68 3 13.8 0.24 5 1.4917 8.25 16 4.64 25 0.0161 0.58 6 14.1 0.33 5 1.5840 8.26 17 4.69 23 0.0164 0.60 7 14.3 0.33 6 1.5019 9.24 18 4.78 19 0.0161 0.59 5 14.4 0.35 4 1.4628 7.97 19 5.23 26 0.0215 0.67 5 13.6 0.27 4 1.2475 7.19 20 5.23 29 0.0168 0.41 6 15.0 0.44 6 1.6167 7.97 Ave 4.42 22 0.0164 0.56 6 13.0 0.34 5 1.4305 7.78 +/- 0.38 5 0.0026 0.14 1 1.1 0.05 1 0.1088 1.05 Min 3.60 11 0.0114 0.28 3 10.4 0.24 3 1.2475 5.88 Max 5.23 31 0.0215 0.74 8 15.0 0.44 6 1.6285 9.94 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: 476 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, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. 1838 of 1838 peaks, 1838 of 1838 assignments selected. Volume of 1838 peaks set. Calibration constant for peak list 1: 4.18E+06 Upper limit set for 1838 peaks. Distance bounds: -2.99 A: 197 10.7% 3.00-3.99 A: 807 43.9% 4.00-4.99 A: 739 40.2% 5.00-5.99 A: 94 5.1% 6.00- A: 0 0.0% All: 1838 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13no.peaks" read, 3498 peaks, 2929 assignments. 3498 of 5336 peaks, 3498 of 5336 assignments selected. Volume of 3498 peaks set. Calibration constant for peak list 2: 7.59E+06 Upper limit set for 3498 peaks. Distance bounds: -2.99 A: 553 15.8% 3.00-3.99 A: 1407 40.2% 4.00-4.99 A: 1381 39.5% 5.00-5.99 A: 154 4.4% 6.00- A: 0 0.0% All: 3498 100.0% Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. Peak list "c13ar.peaks" read, 570 peaks, 272 assignments. 570 of 5906 peaks, 570 of 5906 assignments selected. Volume of 570 peaks set. Calibration constant for peak list 3: 3.65E+06 Upper limit set for 570 peaks. Distance bounds: -2.99 A: 67 11.8% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 251 44.0% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 570 100.0% 5906 of 5906 peaks, 5906 of 5906 assignments selected. 0 of 5906 peaks, 0 of 5906 assignments selected. Assignment of 5906 peaks deleted. 5906 of 5906 peaks, 5906 of 5906 assignments selected. Distance constraint file "cycle6.upl" read, 2150 upper limits, 2379 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 10093 upper limits, 10093 assignments. 1838 of 5906 peaks, 1955 of 6436 assignments selected. Peak list "n15no-cycle7.peaks" written, 1838 peaks, 1598 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1838 peaks, 1501 assignments. 3498 of 5906 peaks, 3898 of 6436 assignments selected. Peak list "c13no-cycle7.peaks" written, 3498 peaks, 3317 assignments. Peak list "c13no-cycle7-ref.peaks" written, 3498 peaks, 2929 assignments. 570 of 5906 peaks, 583 of 6436 assignments selected. Peak list "c13ar-cycle7.peaks" written, 570 peaks, 295 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 570 peaks, 272 assignments. 4048 upper limits added, 11/111 at lower/upper bound, average 4.09 A. 1093 duplicate distance constraints deleted. 310 ambiguous distance constraints replaced by 525 unambiguous ones. 1008 distance constraints deleted. Distance constraint file "cycle7.upl" written, 2162 upper limits, 2162 assignments. Distance bounds: -2.99 A: 60 2.8% 3.00-3.99 A: 816 37.7% 4.00-4.99 A: 910 42.1% 5.00-5.99 A: 376 17.4% 6.00- A: 0 0.0% All: 2162 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, 2162 upper limits, 2162 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "cycle.aco" read, 2838 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 74 s, f = 4.82808. Structure annealed in 73 s, f = 9.76424. Structure annealed in 68 s, f = 21.8267. Structure annealed in 76 s, f = 18.2613. Structure annealed in 74 s, f = 11.6560. Structure annealed in 73 s, f = 4.82909. Structure annealed in 74 s, f = 4.42574. Structure annealed in 74 s, f = 17.8849. Structure annealed in 73 s, f = 41.7299. Structure annealed in 75 s, f = 10.9399. Structure annealed in 73 s, f = 5.65043. Structure annealed in 89 s, f = 971.780. Structure annealed in 73 s, f = 4.41059. Structure annealed in 75 s, f = 8.02407. Structure annealed in 69 s, f = 43.5089. Structure annealed in 76 s, f = 4.03245. Structure annealed in 74 s, f = 14.4810. Structure annealed in 71 s, f = 5.44972. Structure annealed in 75 s, f = 7.46052. Structure annealed in 73 s, f = 8.75994. Structure annealed in 71 s, f = 5.54160. Structure annealed in 75 s, f = 4.43685. Structure annealed in 73 s, f = 62.7571. Structure annealed in 72 s, f = 7.46306. Structure annealed in 73 s, f = 5.96733. Structure annealed in 76 s, f = 6.65354. Structure annealed in 72 s, f = 6.59279. Structure annealed in 73 s, f = 20.6918. Structure annealed in 72 s, f = 4.39942. Structure annealed in 72 s, f = 51.7564. Structure annealed in 76 s, f = 10.9446. Structure annealed in 72 s, f = 22.6768. Structure annealed in 69 s, f = 4.96307. Structure annealed in 72 s, f = 6.45541. Structure annealed in 75 s, f = 4.68653. Structure annealed in 74 s, f = 106.443. Structure annealed in 71 s, f = 9.13683. Structure annealed in 74 s, f = 5.63958. Structure annealed in 74 s, f = 8.08400. Structure annealed in 72 s, f = 2.96669. Structure annealed in 72 s, f = 7.92049. Structure annealed in 75 s, f = 10.3893. Structure annealed in 73 s, f = 2.82223. Structure annealed in 76 s, f = 7.50733. Structure annealed in 77 s, f = 28.4750. Structure annealed in 88 s, f = 1117.10. Structure annealed in 75 s, f = 4.89328. Structure annealed in 73 s, f = 9.37835. Structure annealed in 74 s, f = 44.4085. Structure annealed in 74 s, f = 18.3714. Structure annealed in 73 s, f = 5.01020. Structure annealed in 76 s, f = 62.7667. Structure annealed in 74 s, f = 12.1958. Structure annealed in 71 s, f = 9.07764. Structure annealed in 76 s, f = 9.81770. Structure annealed in 73 s, f = 11.2650. Structure annealed in 76 s, f = 40.4208. Structure annealed in 71 s, f = 3.99837. Structure annealed in 79 s, f = 7.11839. Structure annealed in 71 s, f = 43.3925. Structure annealed in 75 s, f = 4.77300. Structure annealed in 73 s, f = 13.9242. Structure annealed in 75 s, f = 9.79343. Structure annealed in 70 s, f = 11.0263. Structure annealed in 72 s, f = 3.39136. Structure annealed in 72 s, f = 41.9506. Structure annealed in 74 s, f = 6.06541. Structure annealed in 72 s, f = 9.48714. Structure annealed in 70 s, f = 28.3941. Structure annealed in 91 s, f = 5.40779. Structure annealed in 73 s, f = 18.6966. Structure annealed in 75 s, f = 5.52530. Structure annealed in 74 s, f = 6.19013. Structure annealed in 72 s, f = 5.35640. Structure annealed in 74 s, f = 10.2430. Structure annealed in 74 s, f = 19.9269. Structure annealed in 73 s, f = 7.38636. Structure annealed in 89 s, f = 9.51048. Structure annealed in 75 s, f = 19.4712. Structure annealed in 74 s, f = 9.79613. Structure annealed in 70 s, f = 7.60282. Structure annealed in 71 s, f = 7.77008. Structure annealed in 72 s, f = 4.01784. Structure annealed in 73 s, f = 5.71775. Structure annealed in 72 s, f = 8.87354. Structure annealed in 73 s, f = 9.94493. Structure annealed in 75 s, f = 4.18528. Structure annealed in 74 s, f = 37.5237. Structure annealed in 73 s, f = 5.59565. Structure annealed in 73 s, f = 7.06556. Structure annealed in 72 s, f = 11.5516. Structure annealed in 72 s, f = 6.17811. Structure annealed in 71 s, f = 18.6868. Structure annealed in 72 s, f = 18.4083. Structure annealed in 71 s, f = 10.8102. Structure annealed in 74 s, f = 35.4842. Structure annealed in 69 s, f = 17.0840. Structure annealed in 71 s, f = 7.01356. Structure annealed in 93 s, f = 16.3165. Structure annealed in 95 s, f = 11.8445. 100 structures finished in 425 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.82 19 0.0149 0.55 4 9.5 0.27 3 1.0005 6.12 2 2.97 13 0.0131 0.55 3 10.3 0.45 1 0.9957 5.25 3 3.39 18 0.0147 0.53 3 11.8 0.33 3 1.1447 6.08 4 4.00 16 0.0164 0.53 8 11.3 0.43 3 1.1846 5.71 5 4.02 13 0.0204 0.98 4 9.6 0.40 2 1.1015 5.24 6 4.03 22 0.0182 0.58 4 12.7 0.33 0 1.0890 4.51 7 4.19 21 0.0198 0.71 7 11.2 0.27 3 1.1934 6.68 8 4.40 24 0.0230 1.13 5 10.1 0.40 1 0.9840 5.20 9 4.41 18 0.0214 1.04 6 11.5 0.28 3 1.1503 6.17 10 4.43 23 0.0201 0.56 7 11.6 0.29 5 1.2404 7.56 11 4.44 23 0.0181 0.58 6 12.9 0.31 3 1.2876 7.96 12 4.69 25 0.0231 0.59 4 10.7 0.25 4 1.3489 8.33 13 4.77 25 0.0227 0.74 5 11.4 0.25 3 1.3038 7.63 14 4.83 22 0.0217 0.99 7 12.7 0.32 3 1.0801 6.45 15 4.83 14 0.0213 1.02 11 12.6 0.29 3 1.1221 7.36 16 4.89 22 0.0211 0.78 9 12.9 0.36 3 1.1299 5.46 17 4.96 22 0.0236 1.04 4 12.0 0.30 4 1.2352 6.91 18 5.01 30 0.0186 0.56 7 13.9 0.29 6 1.6438 12.16 19 5.36 26 0.0216 0.76 10 14.0 0.40 2 1.1298 5.39 20 5.41 22 0.0247 1.02 7 12.1 0.29 3 1.2915 7.58 Ave 4.39 21 0.0199 0.76 6 11.7 0.33 3 1.1828 6.69 +/- 0.69 4 0.0031 0.21 2 1.3 0.06 1 0.1465 1.63 Min 2.82 13 0.0131 0.53 3 9.5 0.25 0 0.9840 4.51 Max 5.41 30 0.0247 1.13 11 14.0 0.45 6 1.6438 12.16 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: 472 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, 2162 upper limits, 2162 assignments. Chemical shift list "at5g39720.prot" read, 1640 chemical shifts. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 1698 not found in chemical shift list. *** WARNING: Assignment of peak 1700 not found in chemical shift list. *** WARNING: Assignment of peak 1718 not found in chemical shift list. *** WARNING: Assignment of peak 1719 not found in chemical shift list. *** WARNING: Assignment of peak 1721 not found in chemical shift list. *** WARNING: Assignment of peak 1772 not found in chemical shift list. *** WARNING: Assignment of peak 2079 not found in chemical shift list. *** WARNING: Assignment of peak 2214 not found in chemical shift list. *** WARNING: Assignment of peak 2215 not found in chemical shift list. Peak list "n15no.peaks" read, 1838 peaks, 1501 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.5273 20 ******************** swapped 18 HIS HB2 HB3 1.5387 20 ******************** swapped 20 VAL QG1 QG2 4.4963 20 ******************** swapped 21 PHE HB2 HB3 0.2249 20 -------------------- as input 29 PRO HG2 HG3 0.2357 20 ******************** swapped 33 ASN HB2 HB3 1.3954 20 ******************** swapped 34 VAL QG1 QG2 2.8873 20 ******************** swapped 40 PRO HG2 HG3 2.1582 20 ******************** swapped 40 PRO HD2 HD3 1.1395 20 ******************** swapped 42 ILE HG12 HG13 0.3556 20 ******************** swapped 43 VAL QG1 QG2 8.5887 20 ******************** swapped 47 LEU HB2 HB3 0.6584 20 -------------------- as input 48 PRO HG2 HG3 0.2491 20 -------------------- as input 50 PHE HB2 HB3 0.9878 20 -------------------- as input 51 GLN HB2 HB3 0.7292 20 -------------------- as input 51 GLN HG2 HG3 0.8712 20 ******************** swapped 63 ILE HG12 HG13 0.5360 20 ******************** swapped 64 VAL QG1 QG2 13.9093 20 -------------------- as input 65 PRO HD2 HD3 0.4840 20 -------------------- as input 74 LYS HG2 HG3 0.6190 20 -------------------- as input 76 LEU HB2 HB3 0.3016 20 -------------------- as input 77 MET HB2 HB3 0.6237 20 -------------------- as input 77 MET HG2 HG3 0.8243 20 ******************** swapped 78 GLY HA2 HA3 0.3004 20 ******************** swapped 83 GLU HB2 HB3 1.6380 20 ******************** swapped 87 LEU HB2 HB3 0.5404 20 -------------------- as input 97 ARG HB2 HB3 1.1278 20 ******************** swapped 98 VAL QG1 QG2 6.1290 20 -------------------- as input 116 TYR HB2 HB3 0.6514 20 -------------------- as input 118 TRP HB2 HB3 0.8904 20 ******************** swapped 124 PRO HG2 HG3 0.2834 20 ******************** swapped 126 MET HB2 HB3 1.1402 20 ******************** swapped 126 MET HG2 HG3 1.8247 20 -------------------- as input 138 LEU QD1 QD2 7.1856 20 -------------------- as input 150 ILE HG12 HG13 0.6157 20 -------------------- as input 154 LYS HB2 HB3 0.8231 20 ******************** swapped 36 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1640 chemical shifts. Macro file "finalstereo.cya" written, 36 stereospecific assignments. Number of modified constraints: 2254 Distance constraint file "final.upl" written, 2254 upper limits, 2254 assignments. Distance bounds: -2.99 A: 69 3.1% 3.00-3.99 A: 884 39.2% 4.00-4.99 A: 952 42.2% 5.00-5.99 A: 345 15.3% 6.00- A: 4 0.2% All: 2254 100.0% Ramachandran angle constraints for 147 residues added. Rotamer angle constraints for 260 residues added. Angle constraint file "final.aco" written, 1662 constraints for 554 angles. Library file "/s/src/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 36 stereospecific assignments defined. Distance constraint file "final.upl" read, 2254 upper limits, 2254 assignments. Angle constraint file "at5g39720.aco" read, 201 constraints for 201 angles. Angle constraint file "final.aco" read, 1662 constraints for 554 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 75 s, f = 2.77791. Structure annealed in 75 s, f = 4.37613. Structure annealed in 76 s, f = 2.86540. Structure annealed in 74 s, f = 2.09989. Structure annealed in 76 s, f = 4.03301. Structure annealed in 74 s, f = 2.56512. Structure annealed in 74 s, f = 2.68667. Structure annealed in 73 s, f = 3.50862. Structure annealed in 76 s, f = 3.39194. Structure annealed in 76 s, f = 2.55639. Structure annealed in 71 s, f = 2.47786. Structure annealed in 75 s, f = 2.01196. Structure annealed in 72 s, f = 2.26581. Structure annealed in 79 s, f = 85.0409. Structure annealed in 77 s, f = 3.30756. Structure annealed in 69 s, f = 3.65357. Structure annealed in 71 s, f = 3.55919. Structure annealed in 75 s, f = 16.7334. Structure annealed in 77 s, f = 20.3261. Structure annealed in 74 s, f = 4.15527. Structure annealed in 86 s, f = 802.932. Structure annealed in 71 s, f = 3.39333. Structure annealed in 76 s, f = 3.77717. Structure annealed in 74 s, f = 1.99189. Structure annealed in 72 s, f = 3.73188. Structure annealed in 77 s, f = 4.65017. Structure annealed in 78 s, f = 2.74135. Structure annealed in 74 s, f = 2.01682. Structure annealed in 76 s, f = 5.60571. Structure annealed in 74 s, f = 2.80014. Structure annealed in 76 s, f = 2.59792. Structure annealed in 77 s, f = 3.93069. Structure annealed in 72 s, f = 4.15088. Structure annealed in 74 s, f = 1.34250. Structure annealed in 76 s, f = 2.37327. Structure annealed in 73 s, f = 16.2880. Structure annealed in 73 s, f = 1.74919. Structure annealed in 81 s, f = 4.32035. Structure annealed in 77 s, f = 1.72087. Structure annealed in 76 s, f = 15.7786. Structure annealed in 86 s, f = 3.77439. Structure annealed in 75 s, f = 2.95039. Structure annealed in 75 s, f = 4.11233. Structure annealed in 73 s, f = 2.32067. Structure annealed in 77 s, f = 3.27005. Structure annealed in 74 s, f = 19.0903. Structure annealed in 73 s, f = 15.1420. Structure annealed in 68 s, f = 2.40486. Structure annealed in 75 s, f = 1.72433. Structure annealed in 74 s, f = 4.72694. Structure annealed in 75 s, f = 35.7735. Structure annealed in 74 s, f = 1.54030. Structure annealed in 74 s, f = 7.51478. Structure annealed in 78 s, f = 5.95491. Structure annealed in 76 s, f = 3.36998. Structure annealed in 76 s, f = 13.0753. Structure annealed in 74 s, f = 3.75284. Structure annealed in 76 s, f = 5.11353. Structure annealed in 76 s, f = 3.23797. Structure annealed in 90 s, f = 14.7796. Structure annealed in 74 s, f = 1.89136. Structure annealed in 72 s, f = 5.80324. Structure annealed in 74 s, f = 1.88380. Structure annealed in 76 s, f = 13.3540. Structure annealed in 69 s, f = 2.17821. Structure annealed in 78 s, f = 3.06474. Structure annealed in 78 s, f = 3.04457. Structure annealed in 73 s, f = 6.40795. Structure annealed in 77 s, f = 2.35360. Structure annealed in 76 s, f = 3.10976. Structure annealed in 73 s, f = 2.93288. Structure annealed in 76 s, f = 34.5950. Structure annealed in 76 s, f = 11.4433. Structure annealed in 93 s, f = 1.90994. Structure annealed in 72 s, f = 4.13453. Structure annealed in 78 s, f = 4.81179. Structure annealed in 76 s, f = 4.00327. Structure annealed in 74 s, f = 3.96896. Structure annealed in 76 s, f = 1.81875. Structure annealed in 98 s, f = 3.13404. Structure annealed in 72 s, f = 2.25514. Structure annealed in 72 s, f = 3.78046. Structure annealed in 77 s, f = 21.3949. Structure annealed in 74 s, f = 2.69900. Structure annealed in 73 s, f = 9.86436. Structure annealed in 73 s, f = 2.70757. Structure annealed in 71 s, f = 3.33747. Structure annealed in 73 s, f = 3.16763. Structure annealed in 74 s, f = 3.12889. Structure annealed in 78 s, f = 4.54503. Structure annealed in 81 s, f = 49.6091. Structure annealed in 72 s, f = 3.41548. Structure annealed in 77 s, f = 4.08258. Structure annealed in 76 s, f = 2.91813. Structure annealed in 74 s, f = 9.46046. Structure annealed in 71 s, f = 4.97511. Structure annealed in 71 s, f = 2.80883. Structure annealed in 75 s, f = 8.61191. Structure annealed in 97 s, f = 2.98868. Structure annealed in 84 s, f = 1.74935. 100 structures finished in 440 s (4 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.34 4 0.0075 0.51 1 5.6 0.21 0 0.7403 4.20 2 1.54 2 0.0074 0.50 3 6.0 0.29 0 0.7873 4.38 3 1.72 4 0.0082 0.50 3 6.3 0.30 0 0.7687 4.26 4 1.72 6 0.0097 0.50 1 6.6 0.23 0 0.7649 4.02 5 1.75 5 0.0092 0.51 4 5.3 0.29 1 0.7379 6.07 6 1.75 9 0.0088 0.50 2 6.5 0.22 3 1.0365 7.90 7 1.82 11 0.0109 0.50 0 6.5 0.19 0 0.7935 4.22 8 1.88 5 0.0078 0.50 4 6.9 0.30 1 0.7786 5.98 9 1.89 8 0.0098 0.51 1 6.4 0.24 3 1.0028 6.26 10 1.91 6 0.0093 0.51 4 6.4 0.27 0 0.7923 4.27 11 1.99 8 0.0090 0.53 1 7.7 0.25 2 0.9079 5.41 12 2.01 7 0.0106 0.50 1 6.5 0.30 1 0.9848 6.75 13 2.02 4 0.0082 0.50 3 7.8 0.29 2 0.9637 5.17 14 2.10 10 0.0097 0.51 3 7.9 0.29 0 0.8596 3.99 15 2.18 5 0.0087 0.50 6 7.8 0.25 3 0.9706 5.45 16 2.26 6 0.0089 0.51 5 8.1 0.29 0 0.8674 4.97 17 2.27 7 0.0093 0.49 4 8.0 0.30 0 0.8646 4.44 18 2.32 6 0.0100 0.50 4 7.8 0.28 1 0.9848 6.98 19 2.35 11 0.0111 0.51 4 7.5 0.24 1 0.8742 5.83 20 2.37 8 0.0100 0.50 4 7.9 0.30 0 0.8127 4.65 Ave 1.96 7 0.0092 0.51 3 7.0 0.27 1 0.8647 5.26 +/- 0.27 2 0.0010 0.01 2 0.9 0.03 1 0.0942 1.09 Min 1.34 2 0.0074 0.49 0 5.3 0.19 0 0.7379 3.99 Max 2.37 11 0.0111 0.53 6 8.1 0.30 3 1.0365 7.90 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 ------ --- --- --- --- 1 124 29 0 0 2 131 21 1 0 3 123 29 1 0 4 127 25 1 0 5 128 25 0 0 6 126 27 0 0 7 129 24 0 0 8 128 25 0 0 9 122 30 1 0 10 128 24 0 1 (LYS 156) 11 127 24 1 1 (LYS 156) 12 123 30 0 0 13 127 24 2 0 14 131 22 0 0 15 126 27 0 0 16 129 24 0 0 17 119 30 4 0 18 126 27 0 0 19 128 25 0 0 20 132 19 1 1 (LYS 156) all 82.8% 16.7% 0.4% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 484 s Total computation time: 4337 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 22-Dec-2005 12:31:05