Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 28-Jul-2005 15:32:46 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node4.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node3.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/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_final ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720_final ------------------------------------------------------------ Proton list: at5g39720_final - peakcheck: read prot at5g39720_final unknown=warn Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 HA QB HZ GLN 27 H HA QB QG ASP 28 H HA QB PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HB2 HZ ARG 54 HB2 HG2 QD LEU 55 HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 HB2 QG QD LEU 59 HA QB HG QQD TYR 60 H HA QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 HB2 QD1 MET 77 QE SER 81 HB2 ASP 82 HB2 GLU 83 HB2 HG2 GLU 85 HB2 ASN 86 HA QB LEU 87 H GLU 91 HA QB QG GLY 92 H ASN 93 HB2 GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HG2 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 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ 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 HA HB QG2 QG1 QD1 SER 166 HA QB HIS 167 HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 HG2 ASP 172 HB2 GLN 173 HA QB QG 253 missing chemical shifts, completeness 73.5%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720_final - peakcheck: read prot at5g39720_final unknown=skip Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum HB3 LEU 55 3.454 4.35 1.54 0.44 -1.40 2.43 HD2 ARG 97 0.926 7.21 3.09 0.30 1.67 4.03 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance - 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 : c13no Proton list: at5g39720_final - peakcheck: read prot at5g39720_final unknown=skip Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance - 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_final - peakcheck: read prot at5g39720_final unknown=skip Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 38 0.009 0.008 0.336 0.077 2 0.030 2 42 -0.007 -0.023 0.333 0.103 4 0.030 3 42 0.000 -0.031 2.613 0.533 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 136.493 135.187 2.613 4 HE1 HIS 139 7.438 7.106 0.336 6 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 42 1 -0.336 HE1 HIS 139 42 2 -0.332 HE1 HIS 139 42 3 -1.306 CE1 HIS 139 648 1 0.333 HE1 HIS 139 648 2 0.333 HE1 HIS 139 648 3 2.613 CE1 HIS 139 665 2 -0.333 HE1 HIS 139 665 3 -1.306 CE1 HIS 139 690 2 -0.333 HE1 HIS 139 690 3 -1.306 CE1 HIS 139 10 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: 32.96 27.80 5.16 0.998 0.002 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 27.76 4.49 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-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/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 8 s, f = 5.61713. Structure minimized in 7 s, f = 4.76029. Structure minimized in 8 s, f = 4.12891. Structure minimized in 7 s, f = 6.45351. Structure minimized in 8 s, f = 4.10621. Structure minimized in 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 8 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 9 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 7 s, f = 5.26811. Structure minimized in 8 s, f = 4.21259. Structure minimized in 6 s, f = 3.58504. Structure minimized in 9 s, f = 5.54098. Structure minimized in 8 s, f = 3.68780. Structure minimized in 7 s, f = 3.39807. Structure minimized in 7 s, f = 3.19954. Structure minimized in 9 s, f = 3.02514. Structure minimized in 7 s, f = 5.86823. Structure minimized in 7 s, f = 3.40485. Structure minimized in 6 s, f = 4.50323. Structure minimized in 8 s, f = 4.03138. Structure minimized in 7 s, f = 3.54384. Structure minimized in 7 s, f = 3.84446. Structure minimized in 7 s, f = 3.76985. Structure minimized in 7 s, f = 3.77972. Structure minimized in 7 s, f = 1.83043. Structure minimized in 7 s, f = 5.55058. Structure minimized in 7 s, f = 2.76405. Structure minimized in 7 s, f = 4.38612. Structure minimized in 8 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 6 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 8 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 6 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 105 s (1 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 27660 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 27660 upper limits, 27660 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq at5g39720.seq Sequence file "at5g39720.seq" read, 173 residues. - noeassign: calibration prot=at5g39720_final peaks=n15no,c13no,c13ar format= con stant= dref=4.0 - calibration: read prot at5g39720_final unknown=warn Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - calibration: read peaks n15no format= Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. - calibration: peaks select "** list=1" 1740 of 1740 peaks, 1740 of 1740 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1740 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% - calibration: read prot at5g39720_final unknown=warn append Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - calibration: read peaks c13no format= append Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. - calibration: peaks select "** list=2" 2162 of 3902 peaks, 2162 of 3902 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2162 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% - calibration: read prot at5g39720_final unknown=warn append Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - calibration: peaks select "** list=3" 566 of 4468 peaks, 566 of 4468 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 566 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% - calibration: peaks select ** 4468 of 4468 peaks, 4468 of 4468 assignments selected. - noeassign: peaks select none 0 of 4468 peaks, 0 of 4468 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4468 peaks deleted. - noeassign: peaks select "! *, *" 4468 of 4468 peaks, 4468 of 4468 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 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 1015 upper limits added, 1/32 at lower/upper bound, average 4.11 A. - noeassign: distance unique 30 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 450 of 985 distance constraints, 1398 of 2649 assignments selected. - noeassign: distance combine sort=individual equal 450 constraints: 2 unchanged, 448 combined, 0 deleted. - noeassign: distance select "*, *" 985 of 985 distance constraints, 4034 of 4034 assignments selected. - noeassign: distance multiple 159 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 826 upper limits, 3722 assignments. - noeassign: caltab Distance bounds: -2.99 A: 13 1.6% 3.00-3.99 A: 537 65.0% 4.00-4.99 A: 263 31.8% 5.00-5.99 A: 13 1.6% 6.00- A: 0 0.0% All: 826 100.0% - noeassign: structcalc constraints=cycle1.upl,at5g39720.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/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, 826 upper limits, 3722 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 88 s, f = 837.277. Structure annealed in 89 s, f = 949.726. Structure annealed in 89 s, f = 874.056. Structure annealed in 87 s, f = 797.461. Structure annealed in 84 s, f = 639.298. Structure annealed in 91 s, f = 1186.76. Structure annealed in 87 s, f = 813.138. Structure annealed in 82 s, f = 681.046. Structure annealed in 88 s, f = 962.432. Structure annealed in 88 s, f = 877.803. Structure annealed in 86 s, f = 951.935. Structure annealed in 87 s, f = 751.650. Structure annealed in 89 s, f = 924.870. Structure annealed in 89 s, f = 819.317. Structure annealed in 86 s, f = 793.288. Structure annealed in 88 s, f = 989.197. Structure annealed in 88 s, f = 877.270. Structure annealed in 88 s, f = 1105.32. Structure annealed in 90 s, f = 923.620. Structure annealed in 87 s, f = 782.428. Structure annealed in 88 s, f = 722.681. Structure annealed in 86 s, f = 843.093. Structure annealed in 88 s, f = 942.372. Structure annealed in 87 s, f = 815.832. Structure annealed in 85 s, f = 732.921. Structure annealed in 87 s, f = 905.180. Structure annealed in 85 s, f = 821.822. Structure annealed in 89 s, f = 1098.67. Structure annealed in 88 s, f = 928.914. Structure annealed in 89 s, f = 1099.88. Structure annealed in 87 s, f = 806.435. Structure annealed in 87 s, f = 968.976. Structure annealed in 86 s, f = 790.093. Structure annealed in 85 s, f = 791.997. Structure annealed in 86 s, f = 690.694. Structure annealed in 88 s, f = 850.806. Structure annealed in 82 s, f = 826.824. Structure annealed in 89 s, f = 955.282. Structure annealed in 87 s, f = 988.808. Structure annealed in 89 s, f = 894.875. Structure annealed in 86 s, f = 922.231. Structure annealed in 86 s, f = 874.294. Structure annealed in 89 s, f = 1032.78. Structure annealed in 87 s, f = 896.331. Structure annealed in 87 s, f = 945.720. Structure annealed in 87 s, f = 902.539. Structure annealed in 88 s, f = 920.679. Structure annealed in 90 s, f = 816.898. Structure annealed in 88 s, f = 1011.66. Structure annealed in 86 s, f = 783.025. Structure annealed in 86 s, f = 820.962. Structure annealed in 86 s, f = 760.648. Structure annealed in 87 s, f = 893.614. Structure annealed in 84 s, f = 947.073. Structure annealed in 89 s, f = 993.038. Structure annealed in 88 s, f = 883.527. Structure annealed in 87 s, f = 858.167. Structure annealed in 87 s, f = 1046.52. Structure annealed in 86 s, f = 914.907. Structure annealed in 89 s, f = 1165.40. Structure annealed in 88 s, f = 1021.19. Structure annealed in 87 s, f = 834.472. Structure annealed in 86 s, f = 776.530. Structure annealed in 87 s, f = 804.246. Structure annealed in 86 s, f = 811.540. Structure annealed in 84 s, f = 651.560. Structure annealed in 86 s, f = 864.330. Structure annealed in 89 s, f = 817.527. Structure annealed in 87 s, f = 926.777. Structure annealed in 88 s, f = 900.460. Structure annealed in 89 s, f = 906.604. Structure annealed in 89 s, f = 920.563. Structure annealed in 87 s, f = 945.869. Structure annealed in 87 s, f = 1056.26. Structure annealed in 87 s, f = 846.486. Structure annealed in 86 s, f = 926.600. Structure annealed in 85 s, f = 850.847. Structure annealed in 87 s, f = 702.725. Structure annealed in 86 s, f = 770.346. Structure annealed in 89 s, f = 921.905. Structure annealed in 87 s, f = 794.880. Structure annealed in 87 s, f = 784.863. Structure annealed in 86 s, f = 816.337. Structure annealed in 86 s, f = 772.495. Structure annealed in 85 s, f = 771.889. Structure annealed in 86 s, f = 928.167. Structure annealed in 88 s, f = 910.817. Structure annealed in 86 s, f = 776.031. Structure annealed in 88 s, f = 813.101. Structure annealed in 89 s, f = 1071.37. Structure annealed in 87 s, f = 878.214. Structure annealed in 88 s, f = 723.190. Structure annealed in 90 s, f = 1184.76. Structure annealed in 91 s, f = 1193.60. Structure annealed in 86 s, f = 930.173. Structure annealed in 86 s, f = 778.556. Structure annealed in 71 s, f = 756.975. Structure annealed in 85 s, f = 839.678. Structure annealed in 87 s, f = 949.583. Structure annealed in 69 s, f = 791.241. 100 structures finished in 1134 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 639.30 36 0.2400 4.22 510 277.8 0.81 12123.1009 81.96 2 651.56 43 0.2398 3.97 476 258.2 1.02 12825.5806121.74 3 681.05 44 0.2409 2.94 570 302.9 1.07 12424.0227 91.47 4 690.69 39 0.2449 4.01 549 288.1 1.46 12224.4284123.44 5 702.72 41 0.2515 3.70 544 289.8 0.79 11226.1866126.11 6 722.68 47 0.2589 4.56 626 328.0 0.94 11522.3303 77.28 7 723.19 48 0.2476 3.19 649 343.1 1.04 12222.7825 80.36 8 732.92 54 0.2567 3.73 645 329.8 1.30 12423.0484 72.67 9 751.65 42 0.2540 3.91 649 341.6 1.11 11924.0556 89.35 10 756.98 57 0.2625 3.69 577 300.9 0.95 12426.0031 96.67 11 760.65 46 0.2479 3.48 692 351.2 1.02 13026.5313102.04 12 770.35 49 0.2566 3.31 604 321.0 0.99 13226.4030111.22 13 771.89 51 0.2684 4.75 659 334.5 1.05 12323.0626 97.54 14 772.49 44 0.2516 3.38 638 332.4 1.07 12426.8860117.84 15 776.03 36 0.2393 3.04 663 359.0 1.29 12126.9235121.24 16 776.53 52 0.2606 3.77 633 325.1 0.96 13225.8447 78.10 17 778.56 40 0.2481 3.70 679 350.4 0.97 12827.3797115.18 18 782.43 46 0.2565 4.44 636 340.0 1.06 12125.6028 84.29 19 783.02 46 0.2612 3.90 643 338.2 1.57 11325.5377 94.41 20 784.86 48 0.2693 3.60 645 340.6 1.19 12023.5136 87.81 Ave 740.48 45 0.2528 3.76 614 322.6 1.08 12324.9612 98.54 +/- 44.45 5 0.0090 0.47 57 26.6 0.19 5 1.5639 17.14 Min 639.30 36 0.2393 2.94 476 258.2 0.79 11222.3303 72.67 Max 784.86 57 0.2693 4.75 692 359.0 1.57 13227.3797126.11 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: 1182 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle1.upl" read, 826 upper limits, 3722 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1032 upper limits added, 2/23 at lower/upper bound, average 4.02 A. 139 duplicate distance constraints deleted. 363 of 893 distance constraints, 403 of 1030 assignments selected. 363 constraints: 3 unchanged, 360 combined, 0 deleted. 893 of 893 distance constraints, 1429 of 1429 assignments selected. 149 distance constraints deleted. Distance constraint file "cycle2.upl" written, 744 upper limits, 1251 assignments. Distance bounds: -2.99 A: 20 2.7% 3.00-3.99 A: 497 66.8% 4.00-4.99 A: 215 28.9% 5.00-5.99 A: 11 1.5% 6.00- A: 0 0.0% All: 744 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle2.upl" read, 744 upper limits, 1251 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 62 s, f = 263.503. Structure annealed in 60 s, f = 285.077. Structure annealed in 63 s, f = 339.612. Structure annealed in 62 s, f = 324.205. Structure annealed in 62 s, f = 259.300. Structure annealed in 61 s, f = 306.469. Structure annealed in 61 s, f = 273.251. Structure annealed in 61 s, f = 243.024. Structure annealed in 60 s, f = 275.180. Structure annealed in 64 s, f = 415.814. Structure annealed in 59 s, f = 259.353. Structure annealed in 59 s, f = 238.347. Structure annealed in 62 s, f = 242.629. Structure annealed in 61 s, f = 271.611. Structure annealed in 63 s, f = 260.598. Structure annealed in 62 s, f = 262.554. Structure annealed in 61 s, f = 281.266. Structure annealed in 60 s, f = 236.664. Structure annealed in 59 s, f = 276.331. Structure annealed in 62 s, f = 278.679. Structure annealed in 61 s, f = 233.866. Structure annealed in 61 s, f = 283.385. Structure annealed in 62 s, f = 281.212. Structure annealed in 61 s, f = 264.928. Structure annealed in 59 s, f = 248.590. Structure annealed in 62 s, f = 291.699. Structure annealed in 61 s, f = 274.868. Structure annealed in 60 s, f = 311.472. Structure annealed in 60 s, f = 288.815. Structure annealed in 60 s, f = 288.470. Structure annealed in 62 s, f = 308.212. Structure annealed in 60 s, f = 234.989. Structure annealed in 61 s, f = 389.872. Structure annealed in 60 s, f = 261.574. Structure annealed in 61 s, f = 276.151. Structure annealed in 61 s, f = 273.061. Structure annealed in 62 s, f = 261.655. Structure annealed in 63 s, f = 249.204. Structure annealed in 62 s, f = 301.330. Structure annealed in 63 s, f = 267.839. Structure annealed in 59 s, f = 301.690. Structure annealed in 61 s, f = 304.430. Structure annealed in 60 s, f = 267.436. Structure annealed in 61 s, f = 265.177. Structure annealed in 62 s, f = 335.773. Structure annealed in 62 s, f = 219.059. Structure annealed in 62 s, f = 309.625. Structure annealed in 60 s, f = 233.571. Structure annealed in 59 s, f = 296.033. Structure annealed in 60 s, f = 255.349. Structure annealed in 61 s, f = 352.884. Structure annealed in 61 s, f = 262.777. Structure annealed in 62 s, f = 369.489. Structure annealed in 61 s, f = 272.645. Structure annealed in 64 s, f = 315.180. Structure annealed in 63 s, f = 264.030. Structure annealed in 61 s, f = 288.574. Structure annealed in 61 s, f = 285.658. Structure annealed in 60 s, f = 308.301. Structure annealed in 62 s, f = 316.758. Structure annealed in 62 s, f = 288.863. Structure annealed in 62 s, f = 237.136. Structure annealed in 63 s, f = 285.036. Structure annealed in 63 s, f = 322.756. Structure annealed in 61 s, f = 307.735. Structure annealed in 62 s, f = 304.936. Structure annealed in 61 s, f = 310.102. Structure annealed in 61 s, f = 257.900. Structure annealed in 61 s, f = 283.871. Structure annealed in 61 s, f = 262.240. Structure annealed in 62 s, f = 282.220. Structure annealed in 60 s, f = 245.795. Structure annealed in 59 s, f = 334.303. Structure annealed in 62 s, f = 269.051. Structure annealed in 61 s, f = 260.057. Structure annealed in 62 s, f = 260.054. Structure annealed in 61 s, f = 299.810. Structure annealed in 62 s, f = 396.467. Structure annealed in 62 s, f = 244.177. Structure annealed in 62 s, f = 282.534. Structure annealed in 61 s, f = 338.211. Structure annealed in 62 s, f = 271.133. Structure annealed in 62 s, f = 411.375. Structure annealed in 62 s, f = 299.912. Structure annealed in 61 s, f = 328.360. Structure annealed in 62 s, f = 252.067. Structure annealed in 63 s, f = 250.500. Structure annealed in 63 s, f = 334.060. Structure annealed in 58 s, f = 343.817. Structure annealed in 62 s, f = 422.181. Structure annealed in 59 s, f = 244.973. Structure annealed in 62 s, f = 232.116. Structure annealed in 62 s, f = 334.440. Structure annealed in 62 s, f = 259.530. Structure annealed in 62 s, f = 271.573. Structure annealed in 60 s, f = 294.588. Structure annealed in 51 s, f = 258.730. Structure annealed in 61 s, f = 304.310. Structure annealed in 53 s, f = 268.467. Structure annealed in 59 s, f = 293.018. 100 structures finished in 804 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 219.06 39 0.2241 2.21 189 113.8 0.72 9414.7313 58.47 2 232.12 41 0.2281 2.49 202 120.2 0.78 10215.2809 57.69 3 233.57 47 0.2292 2.83 151 100.5 0.63 10016.7277 57.63 4 233.87 44 0.2318 2.51 158 103.5 0.76 9515.6063 60.05 5 234.99 41 0.2262 2.62 177 110.5 0.61 10916.4387 66.39 6 236.66 29 0.2161 2.81 179 114.4 0.72 10117.3352 74.86 7 237.14 47 0.2341 2.06 195 122.5 0.64 9315.1189 54.41 8 238.35 32 0.2193 2.15 200 118.8 0.69 8616.8491 82.42 9 242.63 45 0.2380 3.41 196 124.7 0.63 9315.3681 68.39 10 243.02 40 0.2321 3.11 168 114.3 0.62 9916.6037 65.61 11 244.18 31 0.2208 2.16 208 124.7 0.93 9416.8806 65.33 12 244.97 37 0.2193 2.46 219 127.9 0.61 10017.4868 81.75 13 245.79 48 0.2338 2.10 183 119.6 0.74 10316.3274 97.54 14 248.59 40 0.2218 2.08 195 123.8 0.85 9517.6382 82.09 15 249.20 36 0.2193 2.07 209 131.2 0.74 11017.0027 82.74 16 250.50 45 0.2353 2.29 197 125.7 0.67 9316.3508 69.05 17 252.07 33 0.2065 1.61 217 127.7 0.69 9119.0797 90.05 18 255.35 43 0.2254 2.21 199 125.3 0.69 11117.8922 99.22 19 257.90 44 0.2356 1.94 231 139.6 0.81 9015.6554 60.22 20 258.73 47 0.2290 2.17 196 118.8 0.67 9817.7747 78.91 Ave 242.93 40 0.2263 2.36 193 120.4 0.71 9816.6074 72.64 +/- 9.66 6 0.0078 0.41 19 8.9 0.08 7 1.0702 13.25 Min 219.06 29 0.2065 1.61 151 100.5 0.61 8614.7313 54.41 Max 258.73 48 0.2380 3.41 231 139.6 0.93 11119.0797 99.22 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: 850 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle2.upl" read, 744 upper limits, 1251 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 908 upper limits added, 2/18 at lower/upper bound, average 3.98 A. 133 duplicate distance constraints deleted. 148 distance constraints deleted. Distance constraint file "cycle3.upl" written, 627 upper limits, 702 assignments. Distance bounds: -2.99 A: 15 2.4% 3.00-3.99 A: 303 48.3% 4.00-4.99 A: 275 43.9% 5.00-5.99 A: 32 5.1% 6.00- A: 0 0.0% All: 627 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle3.upl" read, 627 upper limits, 702 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 60 s, f = 289.199. Structure annealed in 59 s, f = 228.894. Structure annealed in 59 s, f = 229.210. Structure annealed in 59 s, f = 300.384. Structure annealed in 58 s, f = 263.241. Structure annealed in 54 s, f = 189.087. Structure annealed in 59 s, f = 273.961. Structure annealed in 57 s, f = 233.378. Structure annealed in 56 s, f = 252.139. Structure annealed in 57 s, f = 265.936. Structure annealed in 59 s, f = 261.689. Structure annealed in 57 s, f = 196.871. Structure annealed in 58 s, f = 297.291. Structure annealed in 57 s, f = 301.330. Structure annealed in 57 s, f = 241.744. Structure annealed in 58 s, f = 205.747. Structure annealed in 54 s, f = 189.599. Structure annealed in 59 s, f = 238.464. Structure annealed in 56 s, f = 272.759. Structure annealed in 59 s, f = 233.944. Structure annealed in 57 s, f = 267.949. Structure annealed in 58 s, f = 256.574. Structure annealed in 59 s, f = 276.067. Structure annealed in 57 s, f = 264.435. Structure annealed in 57 s, f = 317.283. Structure annealed in 57 s, f = 328.287. Structure annealed in 57 s, f = 188.189. Structure annealed in 57 s, f = 229.481. Structure annealed in 59 s, f = 196.109. Structure annealed in 58 s, f = 271.824. Structure annealed in 58 s, f = 288.212. Structure annealed in 57 s, f = 237.196. Structure annealed in 55 s, f = 222.897. Structure annealed in 59 s, f = 251.484. Structure annealed in 60 s, f = 288.547. Structure annealed in 57 s, f = 240.656. Structure annealed in 59 s, f = 290.393. Structure annealed in 58 s, f = 284.280. Structure annealed in 59 s, f = 270.688. Structure annealed in 57 s, f = 263.336. Structure annealed in 57 s, f = 268.070. Structure annealed in 56 s, f = 229.898. Structure annealed in 57 s, f = 252.513. Structure annealed in 59 s, f = 379.716. Structure annealed in 56 s, f = 218.707. Structure annealed in 57 s, f = 195.305. Structure annealed in 58 s, f = 250.764. Structure annealed in 60 s, f = 268.952. Structure annealed in 58 s, f = 345.435. Structure annealed in 57 s, f = 269.291. Structure annealed in 58 s, f = 215.141. Structure annealed in 58 s, f = 333.275. Structure annealed in 58 s, f = 231.181. Structure annealed in 58 s, f = 205.489. Structure annealed in 58 s, f = 347.659. Structure annealed in 58 s, f = 200.723. Structure annealed in 57 s, f = 246.860. Structure annealed in 58 s, f = 256.201. Structure annealed in 56 s, f = 229.733. Structure annealed in 57 s, f = 227.518. Structure annealed in 59 s, f = 250.882. Structure annealed in 56 s, f = 198.420. Structure annealed in 59 s, f = 261.093. Structure annealed in 59 s, f = 310.054. Structure annealed in 57 s, f = 255.489. Structure annealed in 58 s, f = 225.730. Structure annealed in 58 s, f = 268.285. Structure annealed in 60 s, f = 352.461. Structure annealed in 58 s, f = 213.634. Structure annealed in 58 s, f = 235.893. Structure annealed in 57 s, f = 176.715. Structure annealed in 57 s, f = 265.850. Structure annealed in 57 s, f = 196.460. Structure annealed in 59 s, f = 246.173. Structure annealed in 57 s, f = 240.999. Structure annealed in 58 s, f = 252.166. Structure annealed in 58 s, f = 253.550. Structure annealed in 59 s, f = 274.438. Structure annealed in 58 s, f = 222.112. Structure annealed in 58 s, f = 246.510. Structure annealed in 57 s, f = 270.011. Structure annealed in 57 s, f = 209.271. Structure annealed in 56 s, f = 212.306. Structure annealed in 59 s, f = 286.554. Structure annealed in 56 s, f = 292.139. Structure annealed in 56 s, f = 308.859. Structure annealed in 56 s, f = 206.654. Structure annealed in 58 s, f = 296.454. Structure annealed in 56 s, f = 243.678. Structure annealed in 55 s, f = 248.763. Structure annealed in 59 s, f = 235.412. Structure annealed in 59 s, f = 411.479. Structure annealed in 58 s, f = 247.815. Structure annealed in 59 s, f = 385.820. Structure annealed in 57 s, f = 200.829. Structure annealed in 58 s, f = 183.549. Structure annealed in 48 s, f = 251.027. Structure annealed in 58 s, f = 295.065. Structure annealed in 57 s, f = 297.784. Structure annealed in 47 s, f = 369.903. 100 structures finished in 755 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 176.72 73 0.2664 1.83 146 97.3 0.80 9613.9938 82.14 2 183.55 62 0.2548 2.34 132 93.0 0.93 8215.7177 85.41 3 188.19 49 0.2535 2.34 140 98.6 0.66 10316.2976 82.82 4 189.09 65 0.2672 3.04 147 95.9 0.85 7914.8547 84.59 5 189.59 65 0.2498 1.85 153 100.8 0.84 9315.8144 73.37 6 195.30 68 0.2852 2.62 160 110.9 0.77 8913.4789 62.70 7 196.11 60 0.2683 2.57 176 106.6 0.76 9315.2869 70.10 8 196.46 62 0.2505 1.90 172 109.0 0.65 8616.5342 62.91 9 196.87 63 0.2435 2.08 162 106.6 0.73 9717.1289 78.31 10 198.42 70 0.2583 2.75 139 97.0 0.72 10116.7310 62.29 11 200.72 65 0.2575 1.56 156 100.1 0.73 8716.9287 70.37 12 200.83 58 0.2598 2.20 160 105.8 0.85 10116.4325 75.05 13 205.49 73 0.2759 1.87 183 117.6 0.82 9015.0145 94.05 14 205.75 64 0.2521 2.01 181 116.9 0.80 10216.9712 69.38 15 206.65 71 0.2758 2.22 157 106.3 0.70 9415.9142 72.52 16 209.27 77 0.2820 2.03 170 101.6 0.57 10416.2417 82.34 17 212.31 76 0.2943 2.68 158 107.1 0.65 9415.1342 53.64 18 213.63 65 0.2778 2.01 170 107.2 0.63 10316.5302 62.41 19 215.14 67 0.2681 2.02 136 95.6 0.73 9918.1704 84.78 20 218.71 74 0.3050 2.93 166 106.9 0.68 9314.7628 75.54 Ave 199.94 66 0.2673 2.24 158 104.0 0.74 9415.8969 74.24 +/- 10.85 7 0.0157 0.39 14 6.7 0.09 7 1.1088 9.96 Min 176.72 49 0.2435 1.56 132 93.0 0.57 7913.4789 53.64 Max 218.71 77 0.3050 3.04 183 117.6 0.93 10418.1704 94.05 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: 799 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle3.upl" read, 627 upper limits, 702 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 899 upper limits added, 2/40 at lower/upper bound, average 4.18 A. 136 duplicate distance constraints deleted. 151 distance constraints deleted. Distance constraint file "cycle4.upl" written, 612 upper limits, 682 assignments. Distance bounds: -2.99 A: 9 1.5% 3.00-3.99 A: 207 33.8% 4.00-4.99 A: 300 49.0% 5.00-5.99 A: 96 15.7% 6.00- A: 0 0.0% All: 612 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle4.upl" read, 612 upper limits, 682 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 110.993. Structure annealed in 58 s, f = 207.920. Structure annealed in 54 s, f = 148.892. Structure annealed in 55 s, f = 99.3210. Structure annealed in 56 s, f = 135.246. Structure annealed in 56 s, f = 136.854. Structure annealed in 57 s, f = 221.565. Structure annealed in 56 s, f = 97.8705. Structure annealed in 53 s, f = 80.5420. Structure annealed in 56 s, f = 133.450. Structure annealed in 58 s, f = 182.706. Structure annealed in 56 s, f = 112.192. Structure annealed in 58 s, f = 213.385. Structure annealed in 54 s, f = 109.386. Structure annealed in 57 s, f = 158.730. Structure annealed in 56 s, f = 186.973. Structure annealed in 57 s, f = 187.033. Structure annealed in 54 s, f = 180.281. Structure annealed in 56 s, f = 152.779. Structure annealed in 57 s, f = 177.905. Structure annealed in 56 s, f = 110.492. Structure annealed in 56 s, f = 166.937. Structure annealed in 57 s, f = 174.605. Structure annealed in 58 s, f = 252.824. Structure annealed in 56 s, f = 247.259. Structure annealed in 57 s, f = 175.554. Structure annealed in 54 s, f = 100.184. Structure annealed in 57 s, f = 192.719. Structure annealed in 57 s, f = 122.758. Structure annealed in 57 s, f = 146.087. Structure annealed in 58 s, f = 182.460. Structure annealed in 54 s, f = 101.037. Structure annealed in 56 s, f = 142.138. Structure annealed in 56 s, f = 156.309. Structure annealed in 54 s, f = 150.459. Structure annealed in 55 s, f = 203.194. Structure annealed in 55 s, f = 192.398. Structure annealed in 56 s, f = 99.4892. Structure annealed in 57 s, f = 186.907. Structure annealed in 57 s, f = 141.048. Structure annealed in 56 s, f = 164.332. Structure annealed in 54 s, f = 100.134. Structure annealed in 57 s, f = 143.269. Structure annealed in 53 s, f = 142.731. Structure annealed in 54 s, f = 110.219. Structure annealed in 55 s, f = 140.404. Structure annealed in 56 s, f = 107.493. Structure annealed in 57 s, f = 203.529. Structure annealed in 56 s, f = 131.789. Structure annealed in 54 s, f = 190.217. Structure annealed in 57 s, f = 101.914. Structure annealed in 56 s, f = 243.579. Structure annealed in 54 s, f = 130.020. Structure annealed in 56 s, f = 153.013. Structure annealed in 54 s, f = 171.765. Structure annealed in 56 s, f = 219.081. Structure annealed in 53 s, f = 92.1041. Structure annealed in 56 s, f = 106.371. Structure annealed in 56 s, f = 144.945. Structure annealed in 55 s, f = 141.401. Structure annealed in 56 s, f = 178.850. Structure annealed in 56 s, f = 143.697. Structure annealed in 56 s, f = 151.455. Structure annealed in 53 s, f = 106.545. Structure annealed in 58 s, f = 225.599. Structure annealed in 55 s, f = 139.712. Structure annealed in 56 s, f = 103.677. Structure annealed in 57 s, f = 157.148. Structure annealed in 55 s, f = 128.276. Structure annealed in 56 s, f = 149.881. Structure annealed in 56 s, f = 123.001. Structure annealed in 55 s, f = 177.234. Structure annealed in 55 s, f = 112.162. Structure annealed in 56 s, f = 203.089. Structure annealed in 54 s, f = 167.634. Structure annealed in 56 s, f = 121.042. Structure annealed in 57 s, f = 129.993. Structure annealed in 56 s, f = 104.146. Structure annealed in 53 s, f = 118.641. Structure annealed in 55 s, f = 97.4239. Structure annealed in 55 s, f = 111.096. Structure annealed in 54 s, f = 113.176. Structure annealed in 57 s, f = 176.160. Structure annealed in 54 s, f = 151.614. Structure annealed in 55 s, f = 126.106. Structure annealed in 54 s, f = 109.972. Structure annealed in 55 s, f = 124.122. Structure annealed in 57 s, f = 183.953. Structure annealed in 53 s, f = 117.600. Structure annealed in 56 s, f = 112.967. Structure annealed in 56 s, f = 136.648. Structure annealed in 55 s, f = 185.514. Structure annealed in 56 s, f = 191.798. Structure annealed in 59 s, f = 226.625. Structure annealed in 56 s, f = 114.210. Structure annealed in 55 s, f = 168.428. Structure annealed in 55 s, f = 164.811. Structure annealed in 47 s, f = 199.734. Structure annealed in 44 s, f = 124.582. Structure annealed in 54 s, f = 110.515. 100 structures finished in 727 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 80.54 48 0.1153 1.26 52 54.2 0.43 6913.2454 79.70 2 92.10 50 0.1409 1.90 84 67.3 0.70 5912.6755 65.37 3 97.42 40 0.1358 1.76 75 61.4 0.65 6513.8721 67.36 4 97.87 49 0.1716 2.02 89 69.6 0.56 7211.6218 57.94 5 99.32 51 0.1394 1.42 79 63.6 0.50 7313.9335 65.42 6 99.49 59 0.1492 1.30 80 67.5 0.80 7513.3201 67.82 7 100.13 58 0.1434 1.81 87 68.2 0.54 7713.6645 61.58 8 100.18 64 0.1658 1.82 82 66.7 0.52 6612.6341 64.57 9 101.04 56 0.1666 1.81 98 62.8 0.50 7312.6009 69.61 10 101.91 47 0.1438 1.44 86 69.3 0.48 7113.9402 67.09 11 103.68 62 0.1717 1.78 108 82.5 0.57 7511.6754 56.96 12 104.15 68 0.1825 1.55 97 74.2 0.55 7111.8910 76.61 13 106.37 51 0.1467 1.46 78 65.8 0.64 7314.2197 57.22 14 106.55 55 0.1791 2.40 80 66.5 0.55 6112.7754 60.03 15 107.49 49 0.1288 1.35 96 72.5 0.51 9214.9652 75.20 16 109.39 56 0.1606 1.51 104 68.5 0.53 5213.9912 71.75 17 109.97 51 0.1703 2.08 80 69.4 0.73 7313.5686 55.63 18 110.22 50 0.1544 1.94 85 70.8 0.54 7114.3999 97.92 19 110.49 59 0.1514 1.28 91 70.8 0.58 8114.3949 66.74 20 110.52 51 0.1498 1.49 125 79.0 0.66 7813.7956 54.18 Ave 102.44 54 0.1534 1.67 88 68.5 0.58 7113.3592 66.93 +/- 7.15 6 0.0171 0.30 14 5.9 0.09 8 0.9237 9.92 Min 80.54 40 0.1153 1.26 52 54.2 0.43 5211.6218 54.18 Max 110.52 68 0.1825 2.40 125 82.5 0.80 9214.9652 97.92 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: 772 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle4.upl" read, 612 upper limits, 682 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 844 upper limits added, 2/54 at lower/upper bound, average 4.19 A. 135 duplicate distance constraints deleted. 146 distance constraints deleted. Distance constraint file "cycle5.upl" written, 563 upper limits, 612 assignments. Distance bounds: -2.99 A: 10 1.8% 3.00-3.99 A: 187 33.2% 4.00-4.99 A: 265 47.1% 5.00-5.99 A: 101 17.9% 6.00- A: 0 0.0% All: 563 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle5.upl" read, 563 upper limits, 612 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 52 s, f = 61.0704. Structure annealed in 54 s, f = 99.9559. Structure annealed in 53 s, f = 55.3882. Structure annealed in 53 s, f = 110.922. Structure annealed in 52 s, f = 74.2749. Structure annealed in 54 s, f = 65.4722. Structure annealed in 54 s, f = 106.345. Structure annealed in 54 s, f = 100.575. Structure annealed in 52 s, f = 119.301. Structure annealed in 53 s, f = 62.6529. Structure annealed in 53 s, f = 90.8994. Structure annealed in 53 s, f = 105.810. Structure annealed in 51 s, f = 65.3110. Structure annealed in 53 s, f = 55.2050. Structure annealed in 54 s, f = 111.845. Structure annealed in 53 s, f = 80.1314. Structure annealed in 53 s, f = 81.3864. Structure annealed in 54 s, f = 91.8223. Structure annealed in 54 s, f = 84.8955. Structure annealed in 54 s, f = 108.143. Structure annealed in 53 s, f = 88.8488. Structure annealed in 52 s, f = 80.9702. Structure annealed in 52 s, f = 90.4133. Structure annealed in 54 s, f = 79.3366. Structure annealed in 52 s, f = 64.8885. Structure annealed in 55 s, f = 106.192. Structure annealed in 53 s, f = 85.2877. Structure annealed in 54 s, f = 71.6397. Structure annealed in 52 s, f = 100.967. Structure annealed in 53 s, f = 52.2469. Structure annealed in 53 s, f = 57.8419. Structure annealed in 53 s, f = 73.4504. Structure annealed in 55 s, f = 75.6727. Structure annealed in 52 s, f = 136.693. Structure annealed in 56 s, f = 122.018. Structure annealed in 54 s, f = 94.1571. Structure annealed in 54 s, f = 51.9718. Structure annealed in 56 s, f = 167.605. Structure annealed in 53 s, f = 118.128. Structure annealed in 52 s, f = 63.1226. Structure annealed in 54 s, f = 114.108. Structure annealed in 53 s, f = 53.7862. Structure annealed in 53 s, f = 110.197. Structure annealed in 54 s, f = 97.7153. Structure annealed in 53 s, f = 56.7457. Structure annealed in 53 s, f = 106.949. Structure annealed in 53 s, f = 95.0649. Structure annealed in 54 s, f = 84.5686. Structure annealed in 53 s, f = 93.1566. Structure annealed in 53 s, f = 69.8794. Structure annealed in 55 s, f = 93.3156. Structure annealed in 54 s, f = 86.7311. Structure annealed in 51 s, f = 63.6493. Structure annealed in 54 s, f = 63.0564. Structure annealed in 53 s, f = 57.7690. Structure annealed in 56 s, f = 153.991. Structure annealed in 53 s, f = 90.4157. Structure annealed in 53 s, f = 98.7898. Structure annealed in 52 s, f = 79.1233. Structure annealed in 54 s, f = 85.0445. Structure annealed in 54 s, f = 57.7556. Structure annealed in 53 s, f = 90.1274. Structure annealed in 52 s, f = 71.8388. Structure annealed in 52 s, f = 65.4977. Structure annealed in 54 s, f = 95.1610. Structure annealed in 52 s, f = 89.4253. Structure annealed in 52 s, f = 93.1093. Structure annealed in 52 s, f = 73.5606. Structure annealed in 55 s, f = 79.3154. Structure annealed in 52 s, f = 101.730. Structure annealed in 55 s, f = 86.0303. Structure annealed in 54 s, f = 77.4499. Structure annealed in 54 s, f = 66.1037. Structure annealed in 55 s, f = 114.923. Structure annealed in 54 s, f = 72.2383. Structure annealed in 53 s, f = 75.2570. Structure annealed in 55 s, f = 100.761. Structure annealed in 53 s, f = 116.975. Structure annealed in 55 s, f = 120.424. Structure annealed in 53 s, f = 141.569. Structure annealed in 54 s, f = 88.1945. Structure annealed in 54 s, f = 81.2286. Structure annealed in 55 s, f = 111.412. Structure annealed in 52 s, f = 93.0695. Structure annealed in 54 s, f = 90.6119. Structure annealed in 56 s, f = 122.179. Structure annealed in 56 s, f = 114.473. Structure annealed in 53 s, f = 63.0699. Structure annealed in 55 s, f = 142.487. Structure annealed in 53 s, f = 76.3097. Structure annealed in 53 s, f = 82.0739. Structure annealed in 52 s, f = 50.8943. Structure annealed in 55 s, f = 103.742. Structure annealed in 54 s, f = 94.2623. Structure annealed in 55 s, f = 73.1558. Structure annealed in 52 s, f = 69.8678. Structure annealed in 53 s, f = 82.8890. Structure annealed in 54 s, f = 62.5587. Structure annealed in 55 s, f = 131.018. Structure annealed in 55 s, f = 76.7014. 100 structures finished in 701 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 50.89 53 0.0760 0.92 33 39.8 0.49 5710.8425 65.34 2 51.97 61 0.0928 1.05 30 40.9 0.40 4710.7168 54.16 3 52.25 72 0.1329 1.45 43 46.8 0.41 58 8.3687 41.48 4 53.79 70 0.1213 1.70 41 46.1 0.49 56 9.2816 43.68 5 55.21 68 0.1145 1.66 46 49.2 0.61 53 9.5743 40.63 6 55.39 75 0.1187 1.49 62 54.5 0.55 64 8.9070 42.79 7 56.75 65 0.0928 0.96 45 51.1 0.44 6710.7422 61.00 8 57.76 64 0.1192 1.63 57 50.5 0.56 64 9.7273 57.62 9 57.77 64 0.0867 0.85 36 44.7 0.39 6611.6216 61.24 10 57.84 61 0.1063 1.72 43 42.3 0.46 6110.8894 58.03 11 61.07 70 0.1390 1.63 49 50.1 0.60 57 9.3930 48.86 12 62.56 65 0.1015 1.43 47 45.9 0.59 5811.5120 59.96 13 62.65 55 0.1062 1.48 46 43.4 0.48 5711.4831 58.48 14 63.06 72 0.1087 1.26 37 40.9 0.40 5911.7942 56.39 15 63.07 71 0.1464 1.37 58 50.2 0.57 50 8.9743 47.13 16 63.12 71 0.1089 1.19 45 45.6 0.39 5911.4913 57.91 17 63.65 68 0.1065 1.52 35 45.1 0.54 5511.7379 66.51 18 64.89 60 0.1342 1.74 53 45.4 0.55 5710.5458 60.82 19 65.31 51 0.0898 1.65 36 42.7 0.48 5812.5085 66.38 20 65.47 56 0.1067 1.64 50 47.0 0.60 5911.6074 61.76 Ave 59.22 65 0.1104 1.42 45 46.1 0.50 5810.5859 55.51 +/- 4.70 7 0.0179 0.28 8 3.8 0.08 5 1.1511 8.21 Min 50.89 51 0.0760 0.85 30 39.8 0.39 47 8.3687 40.63 Max 65.47 75 0.1464 1.74 62 54.5 0.61 6712.5085 66.51 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: 743 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle5.upl" read, 563 upper limits, 612 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 798 upper limits added, 2/55 at lower/upper bound, average 4.19 A. 136 duplicate distance constraints deleted. 147 distance constraints deleted. Distance constraint file "cycle6.upl" written, 515 upper limits, 552 assignments. Distance bounds: -2.99 A: 10 1.9% 3.00-3.99 A: 168 32.6% 4.00-4.99 A: 246 47.8% 5.00-5.99 A: 91 17.7% 6.00- A: 0 0.0% All: 515 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle6.upl" read, 515 upper limits, 552 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 53 s, f = 110.863. Structure annealed in 52 s, f = 61.6207. Structure annealed in 50 s, f = 31.9275. Structure annealed in 52 s, f = 54.3659. Structure annealed in 51 s, f = 56.1186. Structure annealed in 51 s, f = 38.0633. Structure annealed in 53 s, f = 73.7902. Structure annealed in 51 s, f = 30.1899. Structure annealed in 52 s, f = 41.3706. Structure annealed in 53 s, f = 75.4216. Structure annealed in 51 s, f = 42.5576. Structure annealed in 52 s, f = 50.7992. Structure annealed in 53 s, f = 40.1273. Structure annealed in 51 s, f = 59.5206. Structure annealed in 52 s, f = 43.4579. Structure annealed in 51 s, f = 50.5253. Structure annealed in 52 s, f = 38.5216. Structure annealed in 51 s, f = 44.4646. Structure annealed in 52 s, f = 33.9246. Structure annealed in 52 s, f = 71.8165. Structure annealed in 51 s, f = 42.4351. Structure annealed in 52 s, f = 42.9773. Structure annealed in 52 s, f = 67.8155. Structure annealed in 52 s, f = 46.7606. Structure annealed in 52 s, f = 89.6954. Structure annealed in 52 s, f = 39.5569. Structure annealed in 52 s, f = 61.8921. Structure annealed in 53 s, f = 72.7442. Structure annealed in 50 s, f = 35.7929. Structure annealed in 50 s, f = 45.2816. Structure annealed in 51 s, f = 34.9496. Structure annealed in 53 s, f = 32.5993. Structure annealed in 53 s, f = 54.7451. Structure annealed in 53 s, f = 44.6090. Structure annealed in 54 s, f = 62.8026. Structure annealed in 53 s, f = 74.7146. Structure annealed in 53 s, f = 56.2779. Structure annealed in 54 s, f = 74.8939. Structure annealed in 52 s, f = 46.7924. Structure annealed in 53 s, f = 59.2478. Structure annealed in 51 s, f = 50.9004. Structure annealed in 51 s, f = 54.4618. Structure annealed in 53 s, f = 65.3760. Structure annealed in 51 s, f = 42.8831. Structure annealed in 52 s, f = 32.0956. Structure annealed in 52 s, f = 54.3921. Structure annealed in 54 s, f = 70.1816. Structure annealed in 52 s, f = 47.3337. Structure annealed in 51 s, f = 35.4155. Structure annealed in 52 s, f = 44.4695. Structure annealed in 53 s, f = 37.9310. Structure annealed in 52 s, f = 30.1827. Structure annealed in 53 s, f = 45.7003. Structure annealed in 51 s, f = 33.1293. Structure annealed in 52 s, f = 49.9135. Structure annealed in 54 s, f = 79.1507. Structure annealed in 50 s, f = 28.4035. Structure annealed in 50 s, f = 54.2578. Structure annealed in 53 s, f = 76.7976. Structure annealed in 53 s, f = 69.0927. Structure annealed in 53 s, f = 46.0712. Structure annealed in 54 s, f = 79.3157. Structure annealed in 52 s, f = 67.5982. Structure annealed in 54 s, f = 50.0200. Structure annealed in 50 s, f = 52.8675. Structure annealed in 53 s, f = 67.3480. Structure annealed in 53 s, f = 50.2010. Structure annealed in 53 s, f = 70.1441. Structure annealed in 53 s, f = 47.3957. Structure annealed in 54 s, f = 61.2257. Structure annealed in 52 s, f = 44.9052. Structure annealed in 53 s, f = 38.2038. Structure annealed in 52 s, f = 41.0308. Structure annealed in 53 s, f = 69.4635. Structure annealed in 54 s, f = 39.9535. Structure annealed in 52 s, f = 58.0038. Structure annealed in 54 s, f = 82.0204. Structure annealed in 51 s, f = 39.3374. Structure annealed in 53 s, f = 30.5970. Structure annealed in 51 s, f = 45.3882. Structure annealed in 53 s, f = 81.1987. Structure annealed in 53 s, f = 64.7151. Structure annealed in 53 s, f = 37.1471. Structure annealed in 53 s, f = 46.8448. Structure annealed in 52 s, f = 55.7223. Structure annealed in 52 s, f = 26.9362. Structure annealed in 53 s, f = 33.2573. Structure annealed in 52 s, f = 37.8995. Structure annealed in 52 s, f = 69.7270. Structure annealed in 51 s, f = 69.9159. Structure annealed in 50 s, f = 68.3842. Structure annealed in 53 s, f = 69.1505. Structure annealed in 53 s, f = 55.7166. Structure annealed in 51 s, f = 40.8402. Structure annealed in 52 s, f = 62.1121. Structure annealed in 52 s, f = 49.1891. Structure annealed in 53 s, f = 52.9702. Structure annealed in 44 s, f = 39.7317. Structure annealed in 51 s, f = 29.6764. Structure annealed in 43 s, f = 58.4018. 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 26.94 42 0.0836 1.06 17 25.3 0.31 42 7.1250 41.09 2 28.40 43 0.0831 1.16 29 26.9 0.52 40 6.8810 39.73 3 29.68 48 0.1004 1.46 20 28.0 0.35 38 6.8242 44.62 4 30.18 47 0.0964 1.25 24 28.2 0.47 36 6.8663 39.24 5 30.19 52 0.0972 1.08 35 33.3 0.34 41 6.5241 45.85 6 30.60 52 0.0848 1.16 26 33.5 0.39 40 7.2590 44.51 7 31.93 60 0.1045 1.09 24 33.4 0.33 40 6.9576 39.88 8 32.10 44 0.0835 0.96 25 27.0 0.54 35 8.0065 66.86 9 32.60 56 0.0930 1.08 28 31.5 0.45 41 7.5176 43.68 10 33.13 27 0.0569 0.80 20 26.8 0.37 43 9.1213 59.86 11 33.26 57 0.0964 1.06 29 34.0 0.45 48 7.2908 41.81 12 33.92 57 0.1014 1.07 39 40.3 0.39 41 6.8263 39.76 13 34.95 55 0.1078 1.56 20 32.7 0.44 55 7.2933 38.83 14 35.42 53 0.1136 1.63 21 33.8 0.30 43 7.2049 41.68 15 35.79 40 0.0697 0.97 27 26.2 0.37 39 9.2296 60.71 16 37.15 56 0.1039 1.54 36 38.9 0.46 52 7.5341 39.71 17 37.90 45 0.1103 1.11 34 33.1 0.64 40 7.5229 44.84 18 37.93 60 0.1086 1.04 31 37.7 0.39 52 7.6487 44.68 19 38.06 58 0.1205 1.62 31 34.0 0.50 39 7.2281 39.61 20 38.20 54 0.1160 1.26 23 36.0 0.33 41 7.6032 44.51 Ave 33.42 50 0.0966 1.20 27 32.0 0.42 42 7.4232 45.07 +/- 3.36 8 0.0155 0.23 6 4.3 0.09 5 0.6776 7.73 Min 26.94 27 0.0569 0.80 17 25.3 0.30 35 6.5241 38.83 Max 38.20 60 0.1205 1.63 39 40.3 0.64 55 9.2296 66.86 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: 726 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. 1740 of 1740 peaks, 1740 of 1740 assignments selected. Volume of 1740 peaks set. Calibration constant for peak list 1: 6.19E+06 Upper limit set for 1740 peaks. Distance bounds: -2.99 A: 193 11.1% 3.00-3.99 A: 754 43.3% 4.00-4.99 A: 697 40.1% 5.00-5.99 A: 94 5.4% 6.00- A: 0 0.0% All: 1740 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13no.peaks" read, 2162 peaks, 0 assignments. 2162 of 3902 peaks, 2162 of 3902 assignments selected. Volume of 2162 peaks set. Calibration constant for peak list 2: 1.06E+07 Upper limit set for 2162 peaks. Distance bounds: -2.99 A: 329 15.2% 3.00-3.99 A: 877 40.6% 4.00-4.99 A: 810 37.5% 5.00-5.99 A: 144 6.7% 6.00- A: 0 0.0% All: 2162 100.0% Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4468 peaks, 566 of 4468 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4468 of 4468 peaks, 4468 of 4468 assignments selected. 0 of 4468 peaks, 0 of 4468 assignments selected. Assignment of 4468 peaks deleted. 4468 of 4468 peaks, 4468 of 4468 assignments selected. Distance constraint file "cycle6.upl" read, 515 upper limits, 552 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1740 of 4468 peaks, 3427 of 7855 assignments selected. Peak list "n15no-cycle7.peaks" written, 1740 peaks, 2240 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1740 peaks, 0 assignments. 2162 of 4468 peaks, 3447 of 7855 assignments selected. Peak list "c13no-cycle7.peaks" written, 2162 peaks, 1645 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2162 peaks, 0 assignments. 566 of 4468 peaks, 981 of 7855 assignments selected. Peak list "c13ar-cycle7.peaks" written, 566 peaks, 511 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 566 peaks, 35 assignments. 756 upper limits added, 2/54 at lower/upper bound, average 4.17 A. 134 duplicate distance constraints deleted. 44 ambiguous distance constraints replaced by 71 unambiguous ones. 167 distance constraints deleted. Distance constraint file "cycle7.upl" written, 482 upper limits, 482 assignments. Distance bounds: -2.99 A: 8 1.7% 3.00-3.99 A: 157 32.6% 4.00-4.99 A: 220 45.6% 5.00-5.99 A: 97 20.1% 6.00- A: 0 0.0% All: 482 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "cycle7.upl" read, 482 upper limits, 482 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 50 s, f = 17.3884. Structure annealed in 53 s, f = 24.4559. Structure annealed in 51 s, f = 12.9919. Structure annealed in 49 s, f = 15.4348. Structure annealed in 50 s, f = 16.4824. Structure annealed in 50 s, f = 28.3311. Structure annealed in 51 s, f = 58.8795. Structure annealed in 51 s, f = 37.9601. Structure annealed in 49 s, f = 25.0028. Structure annealed in 50 s, f = 14.1892. Structure annealed in 49 s, f = 16.5590. Structure annealed in 48 s, f = 13.8031. Structure annealed in 50 s, f = 13.7253. Structure annealed in 50 s, f = 26.6510. Structure annealed in 51 s, f = 27.1125. Structure annealed in 51 s, f = 17.5557. Structure annealed in 48 s, f = 20.7019. Structure annealed in 49 s, f = 19.7686. Structure annealed in 48 s, f = 20.2915. Structure annealed in 50 s, f = 25.0273. Structure annealed in 48 s, f = 11.6313. Structure annealed in 51 s, f = 20.7408. Structure annealed in 50 s, f = 13.9534. Structure annealed in 52 s, f = 19.8769. Structure annealed in 50 s, f = 13.7635. Structure annealed in 50 s, f = 15.9644. Structure annealed in 50 s, f = 28.5061. Structure annealed in 50 s, f = 21.8391. Structure annealed in 51 s, f = 15.7106. Structure annealed in 48 s, f = 13.2780. Structure annealed in 49 s, f = 15.8597. Structure annealed in 51 s, f = 25.9129. Structure annealed in 49 s, f = 16.2465. Structure annealed in 49 s, f = 25.8984. Structure annealed in 51 s, f = 32.2194. Structure annealed in 50 s, f = 19.1570. Structure annealed in 52 s, f = 37.2389. Structure annealed in 50 s, f = 17.2418. Structure annealed in 50 s, f = 18.5515. Structure annealed in 51 s, f = 19.2665. Structure annealed in 49 s, f = 14.2665. Structure annealed in 50 s, f = 12.4204. Structure annealed in 49 s, f = 18.1989. Structure annealed in 50 s, f = 17.2369. Structure annealed in 51 s, f = 24.7301. Structure annealed in 49 s, f = 24.8777. Structure annealed in 50 s, f = 27.9269. Structure annealed in 52 s, f = 22.1710. Structure annealed in 49 s, f = 17.7633. Structure annealed in 50 s, f = 16.6401. Structure annealed in 51 s, f = 20.1772. Structure annealed in 51 s, f = 30.8252. Structure annealed in 50 s, f = 15.7817. Structure annealed in 51 s, f = 14.8828. Structure annealed in 48 s, f = 20.3177. Structure annealed in 51 s, f = 17.6271. Structure annealed in 49 s, f = 14.4292. Structure annealed in 50 s, f = 22.8824. Structure annealed in 50 s, f = 16.8197. Structure annealed in 50 s, f = 25.1293. Structure annealed in 49 s, f = 14.0682. Structure annealed in 50 s, f = 30.2664. Structure annealed in 51 s, f = 46.3821. Structure annealed in 50 s, f = 14.8601. Structure annealed in 49 s, f = 11.5995. Structure annealed in 51 s, f = 25.1104. Structure annealed in 49 s, f = 34.3961. Structure annealed in 50 s, f = 16.2270. Structure annealed in 48 s, f = 15.7901. Structure annealed in 49 s, f = 40.2812. Structure annealed in 49 s, f = 17.5058. Structure annealed in 51 s, f = 15.8305. Structure annealed in 49 s, f = 17.8008. Structure annealed in 51 s, f = 17.3559. Structure annealed in 49 s, f = 27.8272. Structure annealed in 48 s, f = 13.7553. Structure annealed in 50 s, f = 16.0829. Structure annealed in 50 s, f = 28.3934. Structure annealed in 49 s, f = 27.6979. Structure annealed in 50 s, f = 22.2445. Structure annealed in 49 s, f = 34.1571. Structure annealed in 51 s, f = 47.8086. Structure annealed in 50 s, f = 16.2039. Structure annealed in 49 s, f = 11.2400. Structure annealed in 50 s, f = 14.5472. Structure annealed in 49 s, f = 22.7636. Structure annealed in 51 s, f = 17.6633. Structure annealed in 50 s, f = 19.0054. Structure annealed in 49 s, f = 17.5924. Structure annealed in 50 s, f = 35.4103. Structure annealed in 50 s, f = 18.8250. Structure annealed in 51 s, f = 21.8241. Structure annealed in 49 s, f = 14.8246. Structure annealed in 49 s, f = 44.8627. Structure annealed in 51 s, f = 14.8752. Structure annealed in 52 s, f = 17.0512. Structure annealed in 44 s, f = 21.5993. Structure annealed in 49 s, f = 15.2798. Structure annealed in 41 s, f = 19.0798. Structure annealed in 51 s, f = 17.3883. 100 structures finished in 656 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.24 15 0.0322 0.39 6 14.1 0.32 20 5.1041 43.96 2 11.60 20 0.0417 0.70 4 16.6 0.28 14 4.9874 43.65 3 11.63 8 0.0320 0.60 8 13.6 0.30 19 5.2810 44.35 4 12.42 22 0.0381 0.51 10 13.9 0.28 20 5.3815 41.19 5 12.99 18 0.0418 0.58 8 15.9 0.34 25 5.2461 46.34 6 13.28 25 0.0393 0.48 15 20.3 0.31 19 5.0344 42.26 7 13.73 18 0.0448 0.60 10 18.9 0.30 22 5.2109 40.41 8 13.76 17 0.0265 0.27 16 18.4 0.34 19 5.4371 34.97 9 13.76 24 0.0450 0.50 5 18.5 0.30 19 5.3592 44.49 10 13.80 15 0.0356 0.56 10 17.3 0.33 22 5.4971 34.87 11 13.95 18 0.0349 0.49 14 17.1 0.41 24 5.5851 35.24 12 14.07 22 0.0464 0.55 16 18.3 0.35 24 5.2734 43.35 13 14.19 18 0.0444 0.65 16 18.6 0.52 19 4.9851 34.10 14 14.27 24 0.0496 0.71 17 18.6 0.35 17 5.2125 43.15 15 14.43 29 0.0570 0.95 7 16.6 0.40 19 5.3825 43.45 16 14.55 29 0.0386 0.31 15 17.6 0.32 23 5.6952 36.00 17 14.82 29 0.0585 0.78 9 15.9 0.39 22 5.3883 43.53 18 14.86 21 0.0453 0.90 14 18.4 0.34 23 5.4760 39.17 19 14.88 33 0.0582 0.66 10 18.0 0.32 22 5.2871 43.46 20 14.88 15 0.0438 0.76 15 19.0 0.47 23 5.4012 29.21 Ave 13.66 21 0.0427 0.60 11 17.3 0.35 21 5.3113 40.36 +/- 1.11 6 0.0084 0.17 4 1.8 0.06 3 0.1849 4.54 Min 11.24 8 0.0265 0.27 4 13.6 0.28 14 4.9851 29.21 Max 14.88 33 0.0585 0.95 17 20.3 0.52 25 5.6952 46.34 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: 700 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/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, 482 upper limits, 482 assignments. Chemical shift list "at5g39720_final.prot" read, 1506 chemical shifts. Peak list "n15no.peaks" read, 1740 peaks, 0 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 0 stereo pairs assigned. Chemical shift list "at5g39720_final-final.prot" written, 1506 chemical shifts. Macro file "finalstereo.cya" written, 0 stereospecific assignments. Number of modified constraints: 469 Distance constraint file "final.upl" written, 469 upper limits, 469 assignments. Distance bounds: -2.99 A: 11 2.3% 3.00-3.99 A: 160 34.1% 4.00-4.99 A: 224 47.8% 5.00-5.99 A: 74 15.8% 6.00- A: 0 0.0% All: 469 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 0 stereospecific assignments defined. Distance constraint file "final.upl" read, 469 upper limits, 469 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 50 s, f = 13.6299. Structure annealed in 50 s, f = 35.1627. Structure annealed in 51 s, f = 12.9496. Structure annealed in 49 s, f = 22.8527. Structure annealed in 50 s, f = 17.5175. Structure annealed in 51 s, f = 11.9896. Structure annealed in 50 s, f = 12.3869. Structure annealed in 48 s, f = 10.2241. Structure annealed in 48 s, f = 12.7187. Structure annealed in 50 s, f = 9.98968. Structure annealed in 49 s, f = 12.9790. Structure annealed in 48 s, f = 10.6567. Structure annealed in 49 s, f = 55.9033. Structure annealed in 50 s, f = 15.0422. Structure annealed in 50 s, f = 12.7253. Structure annealed in 51 s, f = 20.3569. Structure annealed in 49 s, f = 12.3866. Structure annealed in 51 s, f = 13.4609. Structure annealed in 50 s, f = 12.9838. Structure annealed in 49 s, f = 13.3559. Structure annealed in 48 s, f = 17.3534. Structure annealed in 50 s, f = 16.4145. Structure annealed in 50 s, f = 19.6490. Structure annealed in 51 s, f = 12.7976. Structure annealed in 48 s, f = 12.1518. Structure annealed in 48 s, f = 14.0486. Structure annealed in 49 s, f = 19.5597. Structure annealed in 51 s, f = 19.4889. Structure annealed in 49 s, f = 11.0474. Structure annealed in 51 s, f = 13.5577. Structure annealed in 51 s, f = 13.5727. Structure annealed in 50 s, f = 24.8777. Structure annealed in 48 s, f = 29.6616. Structure annealed in 52 s, f = 15.9633. Structure annealed in 49 s, f = 14.0189. Structure annealed in 50 s, f = 21.0682. Structure annealed in 49 s, f = 10.0191. Structure annealed in 52 s, f = 15.2600. Structure annealed in 48 s, f = 10.6599. Structure annealed in 49 s, f = 15.1075. Structure annealed in 50 s, f = 11.0509. Structure annealed in 50 s, f = 12.9876. Structure annealed in 49 s, f = 10.9557. Structure annealed in 52 s, f = 31.1172. Structure annealed in 48 s, f = 10.8773. Structure annealed in 49 s, f = 14.1432. Structure annealed in 51 s, f = 13.8234. Structure annealed in 51 s, f = 21.8327. Structure annealed in 49 s, f = 25.6797. Structure annealed in 48 s, f = 18.5262. Structure annealed in 48 s, f = 14.2676. Structure annealed in 49 s, f = 13.9035. Structure annealed in 50 s, f = 11.7626. Structure annealed in 50 s, f = 26.9355. Structure annealed in 52 s, f = 24.6099. Structure annealed in 50 s, f = 18.7376. Structure annealed in 49 s, f = 12.3768. Structure annealed in 49 s, f = 11.2451. Structure annealed in 49 s, f = 22.6733. Structure annealed in 51 s, f = 28.4342. Structure annealed in 49 s, f = 14.1424. Structure annealed in 49 s, f = 19.5394. Structure annealed in 50 s, f = 11.6883. Structure annealed in 50 s, f = 13.1078. Structure annealed in 51 s, f = 24.3361. Structure annealed in 50 s, f = 23.9157. Structure annealed in 48 s, f = 25.5930. Structure annealed in 49 s, f = 10.8781. Structure annealed in 49 s, f = 28.9696. Structure annealed in 51 s, f = 17.2080. Structure annealed in 51 s, f = 20.6904. Structure annealed in 51 s, f = 23.1706. Structure annealed in 49 s, f = 19.5636. Structure annealed in 48 s, f = 11.0772. Structure annealed in 49 s, f = 18.4145. Structure annealed in 50 s, f = 10.2477. Structure annealed in 48 s, f = 10.8445. Structure annealed in 48 s, f = 10.5872. Structure annealed in 50 s, f = 21.0962. Structure annealed in 50 s, f = 14.5865. Structure annealed in 51 s, f = 12.3123. Structure annealed in 49 s, f = 17.0745. Structure annealed in 50 s, f = 11.8437. Structure annealed in 49 s, f = 28.1050. Structure annealed in 52 s, f = 17.9220. Structure annealed in 50 s, f = 13.4783. Structure annealed in 51 s, f = 17.6417. Structure annealed in 50 s, f = 12.3020. Structure annealed in 48 s, f = 11.2626. Structure annealed in 50 s, f = 16.2367. Structure annealed in 50 s, f = 15.4997. Structure annealed in 49 s, f = 25.6041. Structure annealed in 49 s, f = 16.8051. Structure annealed in 50 s, f = 14.3141. Structure annealed in 50 s, f = 17.9156. Structure annealed in 50 s, f = 15.8452. Structure annealed in 45 s, f = 15.6077. Structure annealed in 43 s, f = 13.0223. Structure annealed in 43 s, f = 15.3320. Structure annealed in 43 s, f = 17.5407. 100 structures finished in 642 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.99 8 0.0148 0.25 6 14.7 0.30 15 4.8416 44.04 2 10.02 17 0.0218 0.31 7 11.5 0.27 14 4.9256 41.46 3 10.22 9 0.0196 0.39 8 10.5 0.33 10 5.0812 39.14 4 10.25 15 0.0208 0.29 5 14.3 0.29 12 4.9091 44.78 5 10.59 14 0.0175 0.23 7 14.6 0.28 20 5.0534 43.32 6 10.66 9 0.0219 0.48 8 13.8 0.29 15 4.9564 43.76 7 10.66 14 0.0236 0.39 6 12.7 0.29 16 5.0233 43.02 8 10.84 10 0.0164 0.25 9 14.5 0.28 14 4.9896 43.65 9 10.88 13 0.0210 0.45 5 14.8 0.28 23 5.0652 43.26 10 10.88 8 0.0195 0.39 9 14.8 0.41 14 4.8770 42.32 11 10.96 14 0.0247 0.39 8 13.6 0.29 20 5.0455 42.42 12 11.05 9 0.0251 0.64 13 12.8 0.40 16 4.9687 41.04 13 11.05 13 0.0195 0.41 9 14.8 0.30 19 5.0735 43.53 14 11.08 13 0.0237 0.45 9 14.7 0.30 17 5.0008 40.39 15 11.25 11 0.0152 0.22 16 13.9 0.29 11 5.1367 42.01 16 11.26 12 0.0237 0.48 13 13.6 0.30 11 5.0816 42.39 17 11.69 15 0.0300 0.54 9 15.1 0.36 19 4.9675 40.93 18 11.76 15 0.0263 0.38 7 14.9 0.41 22 5.1768 43.86 19 11.84 12 0.0248 0.47 9 13.8 0.29 18 5.3195 44.21 20 11.99 13 0.0283 0.45 14 13.4 0.39 14 5.1119 44.03 Ave 10.95 12 0.0219 0.39 9 13.8 0.32 16 5.0303 42.68 +/- 0.57 3 0.0040 0.11 3 1.2 0.05 4 0.1079 1.44 Min 9.99 8 0.0148 0.22 5 10.5 0.27 10 4.8416 39.14 Max 11.99 17 0.0300 0.64 16 15.1 0.41 23 5.3195 44.78 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 ------ --- --- --- --- 1 104 37 10 2 (LYS 121, PHE 127) 2 100 45 6 2 (PHE 26, ASP 172) 3 99 45 6 3 (LYS 68, GLU 94, LYS 121) 4 109 36 2 6 (GLU 41, TYR 60, VAL 79, LYS 121, ASP 125, GLU 129) 5 107 31 11 4 (HIS 2, PHE 26, ASP 28, LYS 156) 6 102 41 6 4 (ASP 13, TYR 23, ASP 28, ASP 125) 7 104 39 10 0 8 108 31 9 5 (ASP 13, PHE 26, LEU 59, LYS 121, GLU 171) 9 100 41 8 4 (LYS 121, ASP 125, LYS 156, GLN 160) 10 102 37 10 4 (SER 25, LEU 59, ASN 162, VAL 168) 11 102 40 8 3 (ASP 13, ASP 28, ASN 131) 12 102 39 8 4 (HIS 3, SER 14, GLU 109, LYS 155) 13 106 31 11 5 (HIS 3, ASP 13, LEU 15, ARG 58, ASP 123) 14 101 40 9 3 (HIS 5, LEU 59, TRP 130) 15 112 29 9 3 (VAL 79, TRP 130, LYS 155) 16 105 32 10 6 (GLU 9, ASP 13, ARG 38, VAL 79, TRP 130, GLN 160) 17 105 38 6 4 (HIS 6, LEU 59, ASP 123, HIS 167) 18 104 36 9 4 (PHE 26, ALA 122, TRP 130, GLN 160) 19 102 38 8 5 (LEU 8, ASP 13, SER 14, LYS 155, SER 166) 20 107 36 7 3 (ARG 58, GLU 129, ASN 131) all 68.0% 24.2% 5.3% 2.4% Postscript file "rama.ps" written. Computation time for final structure calculation: 684 s Total computation time: 6604 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 28-Jul-2005 17:23:11