Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 27-Jul-2005 14:16:20 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node5.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (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, 1437 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 HD2 HE1 PHE 21 QR TYR 23 HB2 QR GLY 24 H QA SER 25 H HA QB PHE 26 HA QB QR 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 QR ARG 52 HB2 QG QD PHE 53 HB2 QR 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 HIS 72 HD2 HE1 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 TYR 95 QR 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 QR MET 117 HB2 QE TRP 118 HD1 HE3 HZ3 HZ2 HH2 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 HD1 HE3 HZ3 HZ2 HH2 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HD1 HE3 HZ3 HZ2 HH2 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 HE1 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 QR 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 HD2 HE1 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 275 missing chemical shifts, completeness 70.8%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720_final - peakcheck: read prot at5g39720_final unknown=skip Chemical shift list "at5g39720_final.prot" read, 1437 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, 1437 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, 1437 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 607 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. - 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 7 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 8 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 6 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 9 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 8 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 9 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 7 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 86 s (0 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, 1437 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, 1437 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, 1437 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. - calibration: peaks select "** list=3" 607 of 4509 peaks, 607 of 4509 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 607 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% - calibration: peaks select ** 4509 of 4509 peaks, 4509 of 4509 assignments selected. - noeassign: peaks select none 0 of 4509 peaks, 0 of 4509 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4509 peaks deleted. - noeassign: peaks select "! *, *" 4509 of 4509 peaks, 4509 of 4509 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 866 upper limits added, 1/10 at lower/upper bound, average 4.09 A. - noeassign: distance unique 24 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 389 of 842 distance constraints, 1230 of 2281 assignments selected. - noeassign: distance combine sort=individual equal 389 constraints: 1 unchanged, 388 combined, 0 deleted. - noeassign: distance select "*, *" 842 of 842 distance constraints, 3505 of 3505 assignments selected. - noeassign: distance multiple 126 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 716 upper limits, 3248 assignments. - noeassign: caltab Distance bounds: -2.99 A: 11 1.5% 3.00-3.99 A: 489 68.3% 4.00-4.99 A: 212 29.6% 5.00-5.99 A: 4 0.6% 6.00- A: 0 0.0% All: 716 100.0% - 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, 716 upper limits, 3248 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 80 s, f = 540.552. Structure annealed in 79 s, f = 702.569. Structure annealed in 82 s, f = 643.541. Structure annealed in 79 s, f = 595.885. Structure annealed in 82 s, f = 893.006. Structure annealed in 78 s, f = 570.275. Structure annealed in 83 s, f = 895.132. Structure annealed in 82 s, f = 571.772. Structure annealed in 83 s, f = 812.887. Structure annealed in 80 s, f = 624.393. Structure annealed in 80 s, f = 722.231. Structure annealed in 82 s, f = 779.457. Structure annealed in 85 s, f = 786.355. Structure annealed in 83 s, f = 661.741. Structure annealed in 84 s, f = 695.947. Structure annealed in 80 s, f = 635.413. Structure annealed in 78 s, f = 611.218. Structure annealed in 81 s, f = 656.645. Structure annealed in 80 s, f = 621.850. Structure annealed in 77 s, f = 594.835. Structure annealed in 79 s, f = 755.019. Structure annealed in 79 s, f = 694.949. Structure annealed in 83 s, f = 598.375. Structure annealed in 81 s, f = 500.118. Structure annealed in 81 s, f = 684.791. Structure annealed in 83 s, f = 687.667. Structure annealed in 78 s, f = 512.929. Structure annealed in 84 s, f = 801.059. Structure annealed in 81 s, f = 562.545. Structure annealed in 83 s, f = 773.498. Structure annealed in 79 s, f = 649.947. Structure annealed in 81 s, f = 864.220. Structure annealed in 81 s, f = 735.033. Structure annealed in 84 s, f = 791.899. Structure annealed in 81 s, f = 717.137. Structure annealed in 80 s, f = 632.101. Structure annealed in 82 s, f = 720.746. Structure annealed in 82 s, f = 700.095. Structure annealed in 81 s, f = 681.378. Structure annealed in 81 s, f = 528.458. Structure annealed in 80 s, f = 693.606. Structure annealed in 79 s, f = 678.727. Structure annealed in 82 s, f = 551.968. Structure annealed in 80 s, f = 760.638. Structure annealed in 80 s, f = 591.186. Structure annealed in 81 s, f = 595.162. Structure annealed in 82 s, f = 648.572. Structure annealed in 81 s, f = 660.054. Structure annealed in 81 s, f = 638.882. Structure annealed in 82 s, f = 627.657. Structure annealed in 83 s, f = 940.133. Structure annealed in 82 s, f = 648.755. Structure annealed in 82 s, f = 601.869. Structure annealed in 80 s, f = 588.199. Structure annealed in 81 s, f = 694.087. Structure annealed in 82 s, f = 723.096. Structure annealed in 82 s, f = 694.745. Structure annealed in 82 s, f = 673.745. Structure annealed in 81 s, f = 674.113. Structure annealed in 81 s, f = 673.510. Structure annealed in 79 s, f = 655.254. Structure annealed in 80 s, f = 561.632. Structure annealed in 84 s, f = 783.308. Structure annealed in 79 s, f = 560.907. Structure annealed in 82 s, f = 586.338. Structure annealed in 83 s, f = 663.666. Structure annealed in 82 s, f = 707.861. Structure annealed in 83 s, f = 664.450. Structure annealed in 80 s, f = 611.312. Structure annealed in 86 s, f = 782.716. Structure annealed in 80 s, f = 586.182. Structure annealed in 82 s, f = 765.960. Structure annealed in 79 s, f = 642.478. Structure annealed in 81 s, f = 720.493. Structure annealed in 81 s, f = 567.691. Structure annealed in 82 s, f = 683.568. Structure annealed in 82 s, f = 622.743. Structure annealed in 82 s, f = 664.393. Structure annealed in 81 s, f = 854.638. Structure annealed in 82 s, f = 669.992. Structure annealed in 81 s, f = 766.401. Structure annealed in 81 s, f = 664.637. Structure annealed in 81 s, f = 621.373. Structure annealed in 80 s, f = 506.155. Structure annealed in 84 s, f = 786.521. Structure annealed in 78 s, f = 504.917. Structure annealed in 82 s, f = 743.829. Structure annealed in 80 s, f = 583.368. Structure annealed in 81 s, f = 611.354. Structure annealed in 81 s, f = 665.506. Structure annealed in 78 s, f = 542.532. Structure annealed in 81 s, f = 728.132. Structure annealed in 83 s, f = 591.548. Structure annealed in 81 s, f = 564.864. Structure annealed in 83 s, f = 748.328. Structure annealed in 88 s, f = 525.096. Structure annealed in 86 s, f = 594.636. Structure annealed in 81 s, f = 676.286. Structure annealed in 77 s, f = 708.398. Structure annealed in 81 s, f = 672.859. 100 structures finished in 829 s (8 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 500.12 27 0.2277 3.48 401 215.8 0.76 13423.1097122.62 2 504.92 24 0.2259 2.95 398 218.3 0.79 11823.1871 73.44 3 506.15 24 0.2381 3.79 457 242.7 0.85 12220.2418 80.46 4 512.93 25 0.2267 4.50 413 224.0 0.92 11423.4409108.77 5 525.10 28 0.2298 3.67 367 212.2 0.86 13424.6313106.10 6 528.46 27 0.2352 3.64 449 244.1 0.80 10821.9017 88.37 7 540.55 30 0.2298 3.38 463 250.6 0.82 12724.0935 87.84 8 542.53 30 0.2262 2.73 494 282.2 1.16 11920.8112 70.24 9 551.97 28 0.2451 5.00 411 221.3 1.05 11723.9103106.94 10 560.91 35 0.2396 3.65 420 230.4 1.31 12223.5786 97.12 11 561.63 29 0.2412 3.48 427 233.3 0.99 12024.1288 82.11 12 562.55 38 0.2536 3.69 454 248.2 0.97 11721.0630 73.93 13 564.86 39 0.2480 4.13 413 228.8 0.84 12223.5257 77.67 14 567.69 35 0.2355 2.81 432 237.6 1.29 12824.6235 88.04 15 570.28 33 0.2387 2.88 486 269.1 1.23 12322.1585115.52 16 571.77 27 0.2300 3.32 529 277.2 1.20 13124.7932103.45 17 583.37 41 0.2550 3.92 426 230.1 0.77 12823.7960 76.70 18 586.18 31 0.2426 4.06 469 256.4 0.84 12624.4936 82.92 19 586.34 30 0.2465 3.80 490 269.4 1.08 12722.8689 78.05 20 588.20 28 0.2392 3.49 462 252.5 0.87 13825.2328 80.27 Ave 550.83 30 0.2377 3.62 443 242.2 0.97 12423.2795 90.03 +/- 28.35 5 0.0087 0.55 38 20.3 0.18 7 1.3607 15.08 Min 500.12 24 0.2259 2.73 367 212.2 0.76 10820.2418 70.24 Max 588.20 41 0.2550 5.00 529 282.2 1.31 13825.2328122.62 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: 875 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle1.upl" read, 716 upper limits, 3248 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 886 upper limits added, 1/7 at lower/upper bound, average 4.00 A. 118 duplicate distance constraints deleted. 303 of 768 distance constraints, 333 of 888 assignments selected. 303 constraints: 3 unchanged, 300 combined, 0 deleted. 768 of 768 distance constraints, 1217 of 1217 assignments selected. 124 distance constraints deleted. Distance constraint file "cycle2.upl" written, 644 upper limits, 1067 assignments. Distance bounds: -2.99 A: 18 2.8% 3.00-3.99 A: 433 67.2% 4.00-4.99 A: 188 29.2% 5.00-5.99 A: 4 0.6% 6.00- A: 0 0.0% All: 644 100.0% 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, 644 upper limits, 1067 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 = 186.399. Structure annealed in 57 s, f = 208.953. Structure annealed in 57 s, f = 260.479. Structure annealed in 57 s, f = 176.568. Structure annealed in 57 s, f = 177.390. Structure annealed in 58 s, f = 191.608. Structure annealed in 59 s, f = 208.394. Structure annealed in 59 s, f = 189.212. Structure annealed in 59 s, f = 207.901. Structure annealed in 59 s, f = 206.131. Structure annealed in 57 s, f = 178.017. Structure annealed in 57 s, f = 254.280. Structure annealed in 58 s, f = 193.634. Structure annealed in 57 s, f = 189.558. Structure annealed in 58 s, f = 237.970. Structure annealed in 58 s, f = 187.854. Structure annealed in 58 s, f = 183.916. Structure annealed in 61 s, f = 209.861. Structure annealed in 58 s, f = 190.462. Structure annealed in 57 s, f = 205.910. Structure annealed in 58 s, f = 270.599. Structure annealed in 58 s, f = 220.888. Structure annealed in 58 s, f = 218.098. Structure annealed in 58 s, f = 249.807. Structure annealed in 58 s, f = 210.211. Structure annealed in 58 s, f = 204.614. Structure annealed in 57 s, f = 191.541. Structure annealed in 58 s, f = 209.127. Structure annealed in 58 s, f = 206.160. Structure annealed in 57 s, f = 225.260. Structure annealed in 58 s, f = 177.877. Structure annealed in 55 s, f = 246.300. Structure annealed in 60 s, f = 295.242. Structure annealed in 58 s, f = 214.057. Structure annealed in 60 s, f = 202.422. Structure annealed in 56 s, f = 232.556. Structure annealed in 57 s, f = 233.329. Structure annealed in 60 s, f = 220.504. Structure annealed in 58 s, f = 196.660. Structure annealed in 61 s, f = 306.008. Structure annealed in 57 s, f = 207.684. Structure annealed in 58 s, f = 210.954. Structure annealed in 59 s, f = 217.419. Structure annealed in 58 s, f = 198.333. Structure annealed in 58 s, f = 209.428. Structure annealed in 59 s, f = 249.911. Structure annealed in 57 s, f = 219.902. Structure annealed in 61 s, f = 183.840. Structure annealed in 58 s, f = 269.956. Structure annealed in 63 s, f = 209.225. Structure annealed in 57 s, f = 217.842. Structure annealed in 58 s, f = 199.070. Structure annealed in 59 s, f = 181.039. Structure annealed in 57 s, f = 187.747. Structure annealed in 58 s, f = 191.832. Structure annealed in 58 s, f = 257.033. Structure annealed in 56 s, f = 192.737. Structure annealed in 60 s, f = 276.077. Structure annealed in 68 s, f = 198.289. Structure annealed in 67 s, f = 262.273. Structure annealed in 57 s, f = 198.727. Structure annealed in 56 s, f = 217.840. Structure annealed in 57 s, f = 185.137. Structure annealed in 59 s, f = 239.576. Structure annealed in 58 s, f = 254.013. Structure annealed in 58 s, f = 205.897. Structure annealed in 57 s, f = 187.105. Structure annealed in 58 s, f = 193.621. Structure annealed in 70 s, f = 227.845. Structure annealed in 69 s, f = 253.706. Structure annealed in 59 s, f = 209.311. Structure annealed in 57 s, f = 198.991. Structure annealed in 58 s, f = 237.402. Structure annealed in 57 s, f = 234.164. Structure annealed in 60 s, f = 215.399. Structure annealed in 61 s, f = 161.090. Structure annealed in 59 s, f = 218.408. Structure annealed in 58 s, f = 196.008. Structure annealed in 70 s, f = 220.562. Structure annealed in 69 s, f = 210.168. Structure annealed in 58 s, f = 203.801. Structure annealed in 59 s, f = 252.932. Structure annealed in 59 s, f = 266.900. Structure annealed in 59 s, f = 219.190. Structure annealed in 58 s, f = 224.866. Structure annealed in 59 s, f = 216.780. Structure annealed in 57 s, f = 192.419. Structure annealed in 59 s, f = 206.968. Structure annealed in 74 s, f = 241.898. Structure annealed in 70 s, f = 223.648. Structure annealed in 58 s, f = 270.440. Structure annealed in 56 s, f = 188.465. Structure annealed in 60 s, f = 210.129. Structure annealed in 57 s, f = 234.566. Structure annealed in 58 s, f = 187.860. Structure annealed in 58 s, f = 246.236. Structure annealed in 58 s, f = 201.147. Structure annealed in 58 s, f = 200.317. Structure annealed in 47 s, f = 262.227. Structure annealed in 48 s, f = 213.767. 100 structures finished in 629 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 161.09 22 0.2057 1.70 133 90.5 0.59 7913.8855 63.69 2 176.57 32 0.2146 1.51 126 84.6 0.60 9715.1412 66.90 3 177.39 23 0.2186 1.78 133 88.2 0.54 9115.2872 78.14 4 177.88 27 0.2287 2.20 125 85.9 0.67 7714.0810 59.56 5 178.02 28 0.2296 2.16 137 91.9 0.65 8913.6655 60.29 6 181.04 25 0.2045 1.48 133 93.3 0.53 8216.4747 65.87 7 183.84 29 0.2391 2.28 155 105.6 0.97 8812.5369 79.82 8 183.92 26 0.2199 1.61 122 84.0 0.72 9715.8734 59.09 9 185.14 32 0.2194 1.63 130 86.5 0.74 9215.3315 71.53 10 186.40 27 0.2226 1.65 137 95.5 0.56 9915.3774 68.29 11 187.10 29 0.2337 2.16 121 84.2 0.58 8714.9663 57.52 12 187.75 31 0.2259 1.83 129 87.6 0.57 7615.6322 86.72 13 187.85 20 0.2256 2.06 133 91.5 0.60 8515.4127 62.06 14 187.86 38 0.2354 1.80 125 87.4 0.68 9814.6496 60.36 15 188.47 36 0.2479 2.05 128 92.4 0.58 9513.3015 49.16 16 189.21 27 0.2223 2.34 123 84.8 0.74 10816.0737 68.48 17 189.56 30 0.2349 1.90 147 93.5 0.67 9314.3611 65.79 18 190.46 31 0.2243 2.57 153 99.5 0.55 8415.3074 66.28 19 191.54 32 0.2234 2.48 115 84.7 0.68 7616.0872 59.80 20 191.61 33 0.2374 2.25 153 98.8 0.61 7614.3093 76.63 Ave 184.13 29 0.2257 1.97 133 90.5 0.64 8814.8878 66.30 +/- 7.07 4 0.0105 0.32 11 5.8 0.10 9 0.9967 8.63 Min 161.09 20 0.2045 1.48 115 84.0 0.53 7612.5369 49.16 Max 191.61 38 0.2479 2.57 155 105.6 0.97 10816.4747 86.72 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: 674 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle2.upl" read, 644 upper limits, 1067 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 794 upper limits added, 2/5 at lower/upper bound, average 3.96 A. 120 duplicate distance constraints deleted. 121 distance constraints deleted. Distance constraint file "cycle3.upl" written, 553 upper limits, 614 assignments. Distance bounds: -2.99 A: 16 2.9% 3.00-3.99 A: 262 47.4% 4.00-4.99 A: 252 45.6% 5.00-5.99 A: 22 4.0% 6.00- A: 0 0.0% All: 553 100.0% 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, 553 upper limits, 614 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). *** ERROR: CHI2 TRP 130 changed by 97.4 degrees in step 1169. Structure annealed in 57 s, f = 226.006. Structure annealed in 55 s, f = 237.616. Structure annealed in 56 s, f = 171.657. Structure annealed in 57 s, f = 206.312. Structure annealed in 58 s, f = 269.417. Structure annealed in 55 s, f = 168.562. Structure annealed in 56 s, f = 222.015. Structure annealed in 57 s, f = 226.830. Structure annealed in 56 s, f = 213.299. Structure annealed in 55 s, f = 201.842. Structure annealed in 56 s, f = 216.623. Structure annealed in 56 s, f = 191.675. Structure annealed in 56 s, f = 174.057. Structure annealed in 56 s, f = 161.296. Structure annealed in 56 s, f = 208.092. Structure annealed in 55 s, f = 191.180. Structure annealed in 55 s, f = 177.444. Structure annealed in 58 s, f = 272.547. Structure annealed in 57 s, f = 265.176. Structure annealed in 55 s, f = 205.065. Structure annealed in 55 s, f = 151.444. Structure annealed in 57 s, f = 185.798. Structure annealed in 55 s, f = 232.252. Structure annealed in 58 s, f = 229.372. Structure annealed in 57 s, f = 224.834. Structure annealed in 57 s, f = 242.775. Structure annealed in 56 s, f = 207.333. Structure annealed in 56 s, f = 194.846. Structure annealed in 58 s, f = 212.337. Structure annealed in 58 s, f = 189.763. Structure annealed in 55 s, f = 156.276. Structure annealed in 56 s, f = 157.634. Structure annealed in 55 s, f = 197.253. Structure annealed in 56 s, f = 222.842. Structure annealed in 57 s, f = 241.972. Structure annealed in 57 s, f = 205.046. Structure annealed in 57 s, f = 200.672. Structure annealed in 56 s, f = 156.585. Structure annealed in 59 s, f = 255.317. Structure annealed in 55 s, f = 185.447. Structure annealed in 55 s, f = 241.395. Structure annealed in 57 s, f = 168.673. Structure annealed in 56 s, f = 162.537. Structure annealed in 55 s, f = 163.015. Structure annealed in 54 s, f = 200.898. Structure annealed in 56 s, f = 213.532. Structure annealed in 57 s, f = 208.272. Structure annealed in 56 s, f = 196.712. Structure annealed in 56 s, f = 230.480. Structure annealed in 58 s, f = 227.168. Structure annealed in 56 s, f = 197.753. Structure annealed in 56 s, f = 187.562. Structure annealed in 57 s, f = 196.884. Structure annealed in 56 s, f = 177.788. Structure annealed in 62 s, f = 208.062. Structure annealed in 57 s, f = 233.505. Structure annealed in 56 s, f = 175.291. Structure annealed in 56 s, f = 201.610. Structure annealed in 58 s, f = 173.222. Structure annealed in 54 s, f = 180.860. Structure annealed in 56 s, f = 170.900. Structure annealed in 56 s, f = 152.071. Structure annealed in 57 s, f = 200.615. Structure annealed in 55 s, f = 185.918. Structure annealed in 57 s, f = 159.779. Structure annealed in 56 s, f = 236.374. Structure annealed in 57 s, f = 229.197. Structure annealed in 65 s, f = 200.183. Structure annealed in 65 s, f = 169.011. Structure annealed in 55 s, f = 158.351. Structure annealed in 57 s, f = 208.424. Structure annealed in 57 s, f = 204.443. Structure annealed in 56 s, f = 206.931. Structure annealed in 55 s, f = 332.307. Structure annealed in 55 s, f = 171.935. Structure annealed in 57 s, f = 198.074. Structure annealed in 57 s, f = 208.077. Structure annealed in 56 s, f = 189.396. Structure annealed in 67 s, f = 154.911. Structure annealed in 68 s, f = 195.084. Structure annealed in 56 s, f = 180.568. Structure annealed in 57 s, f = 192.413. Structure annealed in 58 s, f = 193.472. Structure annealed in 57 s, f = 183.259. Structure annealed in 57 s, f = 172.624. Structure annealed in 55 s, f = 231.115. Structure annealed in 56 s, f = 227.644. Structure annealed in 56 s, f = 197.765. Structure annealed in 67 s, f = 179.961. Structure annealed in 70 s, f = 195.457. Structure annealed in 56 s, f = 207.477. Structure annealed in 56 s, f = 161.760. Structure annealed in 57 s, f = 169.581. Structure annealed in 56 s, f = 176.291. Structure annealed in 57 s, f = 204.173. Structure annealed in 55 s, f = 197.147. *** ERROR: CHI2 TRP 130 changed by 97.4 degrees in step 1169. Structure annealed in 56 s, f = 174.748. Structure annealed in 69 s, f = 245.163. Structure annealed in 70 s, f = 217.841. *** WARNING: Only 99 out of 100 structures finished. 99 structures selected. 99 structures finished in 622 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 151.44 55 0.2734 2.46 145 95.2 0.65 7612.0702 53.63 2 152.07 60 0.2754 2.54 127 90.0 0.67 8412.4199 57.41 3 154.91 54 0.2725 2.35 129 88.2 0.70 8913.0035 63.41 4 156.28 54 0.2621 1.95 108 83.0 0.58 9114.3967 81.72 5 156.58 59 0.2786 1.98 110 81.3 0.50 9113.5791 43.68 6 157.63 61 0.2897 1.80 151 93.8 0.81 7811.4116 52.73 7 158.35 54 0.2719 2.19 118 85.3 0.59 8513.8670 72.91 8 159.78 64 0.2942 2.54 132 92.1 0.52 7511.9575 59.88 9 161.30 60 0.2711 2.01 118 87.2 0.48 8714.4396 54.43 10 161.76 60 0.2814 2.09 140 97.4 0.54 8212.9931 52.20 11 162.54 58 0.2817 1.91 126 95.6 0.69 8813.2282 52.31 12 163.02 64 0.2825 2.07 150 94.5 0.64 8912.8614 59.52 13 168.56 71 0.2943 2.59 125 91.0 0.59 9913.5014 53.36 14 168.67 60 0.2878 1.85 116 85.6 0.64 8814.0469 61.87 15 169.01 66 0.2881 2.33 136 92.8 0.63 10113.5216 43.66 16 169.58 63 0.2942 2.30 126 92.5 0.74 8413.4054 70.46 17 170.90 64 0.2944 2.26 130 95.0 0.60 9113.4879 65.70 18 171.66 69 0.2954 2.63 143 90.8 0.53 8413.5593 61.43 19 171.94 55 0.2976 2.51 141 98.3 0.59 9112.8078 51.31 20 172.62 52 0.2708 1.91 150 102.9 0.64 8814.6750 61.74 Ave 162.93 60 0.2829 2.21 131 91.6 0.61 8713.2616 58.67 +/- 6.79 5 0.0103 0.27 13 5.3 0.08 6 0.8307 9.14 Min 151.44 52 0.2621 1.80 108 81.3 0.48 7511.4116 43.66 Max 172.62 71 0.2976 2.63 151 102.9 0.81 10114.6750 81.72 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: 666 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle3.upl" read, 553 upper limits, 614 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 785 upper limits added, 1/34 at lower/upper bound, average 4.19 A. 123 duplicate distance constraints deleted. 123 distance constraints deleted. Distance constraint file "cycle4.upl" written, 539 upper limits, 597 assignments. Distance bounds: -2.99 A: 8 1.5% 3.00-3.99 A: 183 34.0% 4.00-4.99 A: 252 46.8% 5.00-5.99 A: 95 17.6% 6.00- A: 0 0.0% All: 539 100.0% 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, 539 upper limits, 597 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 = 132.729. Structure annealed in 52 s, f = 89.1792. Structure annealed in 53 s, f = 72.6077. Structure annealed in 53 s, f = 81.0139. Structure annealed in 55 s, f = 89.0663. Structure annealed in 55 s, f = 99.6050. Structure annealed in 52 s, f = 79.8339. Structure annealed in 54 s, f = 108.407. Structure annealed in 55 s, f = 146.645. Structure annealed in 54 s, f = 90.7554. Structure annealed in 53 s, f = 98.4374. Structure annealed in 52 s, f = 87.4708. Structure annealed in 55 s, f = 83.7816. Structure annealed in 54 s, f = 67.3002. Structure annealed in 54 s, f = 104.340. Structure annealed in 53 s, f = 63.8102. Structure annealed in 56 s, f = 69.1325. Structure annealed in 55 s, f = 94.8805. Structure annealed in 53 s, f = 85.4909. Structure annealed in 53 s, f = 85.1318. Structure annealed in 53 s, f = 111.012. Structure annealed in 54 s, f = 104.280. Structure annealed in 54 s, f = 108.610. Structure annealed in 55 s, f = 81.3200. Structure annealed in 55 s, f = 90.8802. Structure annealed in 54 s, f = 103.288. Structure annealed in 53 s, f = 87.2243. Structure annealed in 55 s, f = 89.4187. Structure annealed in 55 s, f = 102.252. Structure annealed in 55 s, f = 81.2989. Structure annealed in 56 s, f = 116.117. Structure annealed in 55 s, f = 90.2830. Structure annealed in 52 s, f = 103.868. Structure annealed in 54 s, f = 104.282. Structure annealed in 53 s, f = 74.7774. Structure annealed in 58 s, f = 127.283. Structure annealed in 56 s, f = 88.8315. Structure annealed in 55 s, f = 117.423. Structure annealed in 55 s, f = 88.1210. Structure annealed in 54 s, f = 86.2840. Structure annealed in 53 s, f = 77.7802. Structure annealed in 54 s, f = 100.495. Structure annealed in 62 s, f = 158.373. Structure annealed in 53 s, f = 84.6921. Structure annealed in 54 s, f = 93.1532. Structure annealed in 54 s, f = 71.0249. Structure annealed in 54 s, f = 82.7661. Structure annealed in 54 s, f = 66.3093. Structure annealed in 54 s, f = 103.771. Structure annealed in 62 s, f = 90.5451. Structure annealed in 53 s, f = 92.0488. Structure annealed in 53 s, f = 85.4940. Structure annealed in 52 s, f = 70.6665. Structure annealed in 52 s, f = 81.2710. Structure annealed in 54 s, f = 90.0524. Structure annealed in 52 s, f = 113.093. Structure annealed in 54 s, f = 90.3979. Structure annealed in 54 s, f = 68.9580. Structure annealed in 64 s, f = 96.9257. Structure annealed in 66 s, f = 78.5027. Structure annealed in 53 s, f = 90.0030. Structure annealed in 54 s, f = 85.3547. Structure annealed in 53 s, f = 74.2641. Structure annealed in 53 s, f = 130.706. Structure annealed in 55 s, f = 94.8919. Structure annealed in 54 s, f = 80.3150. Structure annealed in 54 s, f = 94.9580. Structure annealed in 54 s, f = 66.1088. Structure annealed in 63 s, f = 72.7844. Structure annealed in 67 s, f = 120.472. Structure annealed in 55 s, f = 125.433. Structure annealed in 54 s, f = 93.3511. Structure annealed in 53 s, f = 72.3729. Structure annealed in 53 s, f = 82.1533. Structure annealed in 55 s, f = 90.0584. Structure annealed in 55 s, f = 108.253. Structure annealed in 55 s, f = 85.9168. Structure annealed in 55 s, f = 115.222. Structure annealed in 68 s, f = 154.497. Structure annealed in 66 s, f = 80.5729. Structure annealed in 53 s, f = 71.4164. Structure annealed in 53 s, f = 108.570. Structure annealed in 54 s, f = 123.618. Structure annealed in 53 s, f = 84.9129. Structure annealed in 54 s, f = 83.3985. Structure annealed in 54 s, f = 100.927. Structure annealed in 55 s, f = 113.039. Structure annealed in 55 s, f = 87.0376. Structure annealed in 66 s, f = 111.621. Structure annealed in 54 s, f = 217.103. Structure annealed in 54 s, f = 119.080. Structure annealed in 54 s, f = 103.896. Structure annealed in 65 s, f = 107.440. Structure annealed in 54 s, f = 127.991. Structure annealed in 54 s, f = 134.407. Structure annealed in 54 s, f = 112.052. Structure annealed in 55 s, f = 100.409. Structure annealed in 55 s, f = 92.7061. Structure annealed in 45 s, f = 103.043. Structure annealed in 47 s, f = 170.398. 100 structures finished in 587 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 63.81 46 0.1614 2.01 73 56.0 0.47 65 8.6562 56.45 2 66.11 40 0.1379 1.35 44 46.4 0.45 7011.1405 53.48 3 66.31 37 0.1621 1.81 56 52.0 0.40 64 9.5446 54.59 4 67.30 35 0.1623 2.15 61 54.7 0.44 74 9.4267 49.18 5 68.96 53 0.1539 1.34 62 52.7 0.60 7110.1077 49.37 6 69.13 52 0.1654 1.43 78 61.8 0.53 58 8.5628 52.06 7 70.67 48 0.1436 1.38 62 54.6 0.48 7110.9804 51.99 8 71.02 45 0.1550 1.27 58 52.6 0.55 6110.5574 49.47 9 71.42 36 0.1394 1.75 68 51.5 0.52 6311.1724 54.43 10 72.37 43 0.1578 1.37 86 61.4 0.47 69 9.7818 46.89 11 72.61 47 0.1468 1.32 60 56.3 0.56 7111.1555 68.58 12 72.78 51 0.1624 1.68 78 59.7 0.56 69 9.7380 50.77 13 74.26 37 0.1532 1.54 66 59.3 0.49 7310.7920 42.81 14 74.78 54 0.1553 1.22 70 58.7 0.50 7310.9073 73.65 15 77.78 41 0.1423 1.54 68 58.2 0.54 7811.8838 44.65 16 78.50 60 0.1632 1.38 56 58.5 0.58 8911.1853 45.91 17 79.83 50 0.1693 2.74 84 60.0 0.57 7410.4438 39.98 18 80.32 63 0.1792 1.33 83 67.6 0.62 69 9.5246 46.61 19 80.57 48 0.1481 1.19 77 62.0 0.55 7611.7007 64.63 20 81.01 55 0.1577 1.15 62 54.2 0.59 7711.8834 50.31 Ave 72.98 47 0.1558 1.55 68 56.9 0.53 7110.4573 52.29 +/- 5.16 8 0.0103 0.38 11 4.7 0.06 7 0.9722 8.18 Min 63.81 35 0.1379 1.15 44 46.4 0.40 58 8.5628 39.98 Max 81.01 63 0.1792 2.74 86 67.6 0.62 8911.8838 73.65 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: 631 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle4.upl" read, 539 upper limits, 597 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 721 upper limits added, 2/44 at lower/upper bound, average 4.21 A. 120 duplicate distance constraints deleted. 121 distance constraints deleted. Distance constraint file "cycle5.upl" written, 480 upper limits, 518 assignments. Distance bounds: -2.99 A: 8 1.7% 3.00-3.99 A: 162 33.8% 4.00-4.99 A: 214 44.6% 5.00-5.99 A: 95 19.8% 6.00- A: 0 0.0% All: 480 100.0% 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, 480 upper limits, 518 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 51 s, f = 38.1004. Structure annealed in 51 s, f = 34.0146. Structure annealed in 52 s, f = 46.6813. Structure annealed in 53 s, f = 57.5639. Structure annealed in 50 s, f = 25.2737. Structure annealed in 53 s, f = 44.0412. Structure annealed in 52 s, f = 37.6395. Structure annealed in 52 s, f = 35.7265. Structure annealed in 49 s, f = 31.6042. Structure annealed in 49 s, f = 30.5682. Structure annealed in 49 s, f = 27.4418. Structure annealed in 52 s, f = 60.3918. Structure annealed in 52 s, f = 44.2998. Structure annealed in 51 s, f = 31.5613. Structure annealed in 50 s, f = 28.1432. Structure annealed in 52 s, f = 32.8210. Structure annealed in 51 s, f = 35.0915. Structure annealed in 52 s, f = 34.1018. Structure annealed in 52 s, f = 45.5974. Structure annealed in 52 s, f = 35.4634. Structure annealed in 51 s, f = 42.8439. Structure annealed in 50 s, f = 30.7060. Structure annealed in 50 s, f = 37.9545. Structure annealed in 50 s, f = 33.5696. Structure annealed in 50 s, f = 46.6285. Structure annealed in 51 s, f = 30.4787. Structure annealed in 52 s, f = 38.1641. Structure annealed in 51 s, f = 31.3486. Structure annealed in 52 s, f = 39.2648. Structure annealed in 50 s, f = 30.6257. Structure annealed in 51 s, f = 54.1002. Structure annealed in 51 s, f = 52.5341. Structure annealed in 51 s, f = 62.5860. Structure annealed in 51 s, f = 46.3355. Structure annealed in 51 s, f = 41.3421. Structure annealed in 51 s, f = 44.1456. Structure annealed in 51 s, f = 37.7870. Structure annealed in 50 s, f = 22.3123. Structure annealed in 50 s, f = 59.8018. Structure annealed in 51 s, f = 39.9480. Structure annealed in 51 s, f = 76.0179. Structure annealed in 49 s, f = 40.4487. Structure annealed in 50 s, f = 46.8028. Structure annealed in 50 s, f = 60.5413. Structure annealed in 51 s, f = 59.0605. Structure annealed in 53 s, f = 50.3987. Structure annealed in 50 s, f = 35.3130. Structure annealed in 49 s, f = 29.7154. Structure annealed in 52 s, f = 39.4614. Structure annealed in 50 s, f = 23.4121. Structure annealed in 50 s, f = 41.9404. Structure annealed in 52 s, f = 34.1185. Structure annealed in 52 s, f = 52.8856. Structure annealed in 51 s, f = 26.9756. Structure annealed in 50 s, f = 26.0082. Structure annealed in 49 s, f = 28.2249. Structure annealed in 49 s, f = 41.8720. Structure annealed in 51 s, f = 32.9104. Structure annealed in 52 s, f = 26.2392. Structure annealed in 54 s, f = 34.0530. Structure annealed in 51 s, f = 31.1928. Structure annealed in 49 s, f = 54.3328. Structure annealed in 52 s, f = 41.3626. Structure annealed in 50 s, f = 33.8226. Structure annealed in 51 s, f = 33.5770. Structure annealed in 49 s, f = 32.3701. Structure annealed in 51 s, f = 45.4292. Structure annealed in 51 s, f = 37.7801. Structure annealed in 59 s, f = 25.6382. Structure annealed in 58 s, f = 27.0286. Structure annealed in 51 s, f = 58.6749. Structure annealed in 50 s, f = 22.5838. Structure annealed in 52 s, f = 78.0053. Structure annealed in 51 s, f = 30.1081. Structure annealed in 51 s, f = 31.3060. Structure annealed in 50 s, f = 29.1483. Structure annealed in 50 s, f = 28.5730. Structure annealed in 51 s, f = 34.2298. Structure annealed in 61 s, f = 39.0753. Structure annealed in 61 s, f = 33.7208. Structure annealed in 49 s, f = 44.4250. Structure annealed in 51 s, f = 40.5374. Structure annealed in 50 s, f = 47.3226. Structure annealed in 51 s, f = 31.9038. Structure annealed in 49 s, f = 25.6651. Structure annealed in 50 s, f = 50.5716. Structure annealed in 51 s, f = 35.0597. Structure annealed in 50 s, f = 37.5939. Structure annealed in 62 s, f = 22.8987. Structure annealed in 63 s, f = 39.6155. Structure annealed in 52 s, f = 55.5758. Structure annealed in 51 s, f = 40.9827. Structure annealed in 50 s, f = 29.8036. Structure annealed in 52 s, f = 47.7571. Structure annealed in 50 s, f = 33.7230. Structure annealed in 52 s, f = 63.2863. Structure annealed in 52 s, f = 22.5083. Structure annealed in 50 s, f = 67.2248. Structure annealed in 61 s, f = 40.8945. Structure annealed in 63 s, f = 24.2928. 100 structures finished in 565 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 22.31 45 0.0811 1.40 16 21.1 0.47 34 6.4378 52.15 2 22.51 39 0.0885 1.39 22 24.9 0.49 30 5.8183 50.39 3 22.58 43 0.0705 1.29 17 22.3 0.54 34 6.6292 48.80 4 22.90 43 0.0688 0.57 16 27.2 0.33 34 6.6294 42.07 5 23.41 37 0.0894 1.31 21 22.1 0.54 30 6.1393 47.95 6 24.29 46 0.0796 0.87 24 27.0 0.32 27 6.4936 37.50 7 25.27 40 0.0688 0.81 18 27.6 0.74 30 6.8281 51.18 8 25.64 41 0.0689 1.12 28 28.7 0.54 39 6.7611 43.61 9 25.67 62 0.0843 1.01 26 28.1 0.41 35 6.4005 33.90 10 26.01 41 0.0650 0.75 19 25.3 0.77 33 7.1503 52.76 11 26.24 44 0.0898 1.67 15 21.1 0.51 33 6.9733 51.55 12 26.98 37 0.0968 1.32 22 23.6 0.50 31 6.6883 51.66 13 27.03 53 0.0977 1.40 25 27.7 0.49 37 6.4887 50.83 14 27.44 41 0.0826 0.97 24 28.0 0.62 34 6.7099 52.77 15 28.14 48 0.0937 1.27 30 30.5 0.53 44 6.5203 49.52 16 28.22 40 0.0951 1.38 28 29.7 0.47 37 6.7112 34.60 17 28.57 51 0.0935 1.20 25 28.5 0.57 46 6.9333 53.96 18 29.15 44 0.0922 1.32 24 28.5 0.47 45 7.2472 52.60 19 29.72 51 0.1130 1.41 20 26.6 0.49 34 6.5321 48.96 20 29.80 49 0.0753 0.76 23 27.3 0.50 38 7.8696 51.12 Ave 26.09 45 0.0847 1.16 22 26.3 0.52 35 6.6981 47.89 +/- 2.41 6 0.0122 0.28 4 2.8 0.11 5 0.4140 6.02 Min 22.31 37 0.0650 0.57 15 21.1 0.32 27 5.8183 33.90 Max 29.80 62 0.1130 1.67 30 30.5 0.77 46 7.8696 53.96 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: 609 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle5.upl" read, 480 upper limits, 518 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 692 upper limits added, 2/41 at lower/upper bound, average 4.18 A. 118 duplicate distance constraints deleted. 122 distance constraints deleted. Distance constraint file "cycle6.upl" written, 452 upper limits, 482 assignments. Distance bounds: -2.99 A: 9 2.0% 3.00-3.99 A: 151 33.4% 4.00-4.99 A: 202 44.7% 5.00-5.99 A: 89 19.7% 6.00- A: 0 0.0% All: 452 100.0% 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, 452 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 51 s, f = 17.2879. Structure annealed in 51 s, f = 34.7256. Structure annealed in 49 s, f = 18.4219. Structure annealed in 52 s, f = 42.4554. Structure annealed in 50 s, f = 17.8265. Structure annealed in 49 s, f = 13.1964. Structure annealed in 48 s, f = 17.7966. Structure annealed in 49 s, f = 26.0935. Structure annealed in 51 s, f = 50.6072. Structure annealed in 51 s, f = 36.7793. Structure annealed in 49 s, f = 28.2836. Structure annealed in 51 s, f = 29.1014. Structure annealed in 51 s, f = 50.6993. Structure annealed in 50 s, f = 26.2883. Structure annealed in 49 s, f = 18.8799. Structure annealed in 50 s, f = 40.9461. Structure annealed in 51 s, f = 38.5332. Structure annealed in 51 s, f = 35.4456. Structure annealed in 51 s, f = 47.8954. Structure annealed in 49 s, f = 16.5175. Structure annealed in 47 s, f = 10.8351. Structure annealed in 50 s, f = 18.4506. Structure annealed in 50 s, f = 27.1730. Structure annealed in 50 s, f = 20.7053. Structure annealed in 48 s, f = 21.4573. Structure annealed in 51 s, f = 42.3043. Structure annealed in 50 s, f = 14.4846. Structure annealed in 48 s, f = 13.6755. Structure annealed in 50 s, f = 16.1614. Structure annealed in 48 s, f = 17.5495. Structure annealed in 51 s, f = 15.7000. Structure annealed in 50 s, f = 25.8184. Structure annealed in 50 s, f = 12.0983. Structure annealed in 52 s, f = 38.1636. Structure annealed in 52 s, f = 47.3421. Structure annealed in 48 s, f = 17.6014. Structure annealed in 51 s, f = 48.2012. Structure annealed in 49 s, f = 26.6883. Structure annealed in 52 s, f = 35.8567. Structure annealed in 50 s, f = 24.9922. Structure annealed in 56 s, f = 16.0577. Structure annealed in 51 s, f = 37.8603. Structure annealed in 51 s, f = 27.8353. Structure annealed in 51 s, f = 52.9552. Structure annealed in 50 s, f = 16.6082. Structure annealed in 50 s, f = 40.9400. Structure annealed in 57 s, f = 26.3155. Structure annealed in 51 s, f = 32.4383. Structure annealed in 51 s, f = 52.1924. Structure annealed in 49 s, f = 13.7958. Structure annealed in 49 s, f = 16.2711. Structure annealed in 49 s, f = 43.8935. Structure annealed in 50 s, f = 18.7597. Structure annealed in 49 s, f = 14.9350. Structure annealed in 50 s, f = 34.0350. Structure annealed in 59 s, f = 47.1721. Structure annealed in 49 s, f = 16.8589. Structure annealed in 50 s, f = 18.9410. Structure annealed in 50 s, f = 13.2572. Structure annealed in 59 s, f = 19.3256. Structure annealed in 52 s, f = 34.6346. Structure annealed in 52 s, f = 29.0940. Structure annealed in 48 s, f = 22.3100. Structure annealed in 48 s, f = 18.8456. Structure annealed in 50 s, f = 36.5321. Structure annealed in 49 s, f = 27.3864. Structure annealed in 49 s, f = 33.7932. Structure annealed in 50 s, f = 19.2758. Structure annealed in 61 s, f = 21.7462. Structure annealed in 61 s, f = 14.0981. Structure annealed in 50 s, f = 26.6986. Structure annealed in 50 s, f = 45.1763. Structure annealed in 51 s, f = 62.3374. Structure annealed in 50 s, f = 23.2329. Structure annealed in 50 s, f = 39.1917. Structure annealed in 50 s, f = 42.7124. Structure annealed in 50 s, f = 13.6302. Structure annealed in 49 s, f = 31.0387. Structure annealed in 65 s, f = 66.6124. Structure annealed in 61 s, f = 14.4105. Structure annealed in 49 s, f = 18.6890. Structure annealed in 50 s, f = 13.3534. Structure annealed in 51 s, f = 40.6439. Structure annealed in 49 s, f = 24.4629. Structure annealed in 50 s, f = 17.4479. Structure annealed in 49 s, f = 9.04193. Structure annealed in 49 s, f = 25.4994. Structure annealed in 50 s, f = 20.6271. Structure annealed in 63 s, f = 39.3936. Structure annealed in 63 s, f = 32.2695. Structure annealed in 49 s, f = 12.3748. Structure annealed in 49 s, f = 30.0341. Structure annealed in 49 s, f = 27.6956. Structure annealed in 50 s, f = 36.1682. Structure annealed in 49 s, f = 25.1403. Structure annealed in 52 s, f = 49.7632. Structure annealed in 50 s, f = 20.6117. Structure annealed in 51 s, f = 19.3282. Structure annealed in 50 s, f = 20.5176. Structure annealed in 50 s, f = 23.6715. 100 structures finished in 555 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.04 20 0.0395 0.55 6 12.2 0.33 21 4.3040 27.65 2 10.84 25 0.0530 0.76 9 13.7 0.38 19 4.3927 27.36 3 12.10 23 0.0449 0.55 14 17.4 0.32 28 4.7651 28.17 4 12.37 19 0.0550 0.83 13 18.7 0.35 19 4.3899 28.86 5 13.20 21 0.0463 0.59 14 17.2 0.46 24 5.0257 35.96 6 13.26 26 0.0550 0.80 18 17.2 0.47 26 4.7281 30.18 7 13.35 28 0.0631 0.73 15 18.1 0.46 18 4.3879 26.80 8 13.63 32 0.0577 0.82 14 18.9 0.47 29 4.7619 29.98 9 13.68 22 0.0572 0.87 20 17.4 0.47 24 4.7794 30.22 10 13.80 30 0.0654 0.91 11 17.1 0.31 30 4.8759 27.45 11 14.10 26 0.0767 1.00 13 17.0 0.35 23 4.4508 26.32 12 14.41 34 0.0573 0.73 19 21.5 0.47 31 4.4889 22.97 13 14.48 36 0.0615 0.57 17 22.4 0.35 22 4.8324 32.54 14 14.94 27 0.0474 0.49 14 21.7 0.40 36 5.2696 26.86 15 15.70 31 0.0637 0.71 13 18.4 0.33 28 5.4535 26.19 16 16.06 34 0.0631 0.63 13 20.6 0.46 32 5.3327 26.93 17 16.16 36 0.0669 0.72 24 23.2 0.33 26 4.8307 27.26 18 16.27 33 0.0714 0.74 21 22.4 0.45 28 4.5938 22.23 19 16.52 36 0.0669 0.63 13 20.8 0.47 29 5.2980 29.08 20 16.61 40 0.0673 0.83 24 25.5 0.44 25 4.6622 28.93 Ave 14.03 29 0.0590 0.72 15 19.1 0.40 26 4.7812 28.10 +/- 1.93 6 0.0093 0.13 5 3.1 0.06 5 0.3368 2.92 Min 9.04 19 0.0395 0.49 6 12.2 0.31 18 4.3040 22.23 Max 16.61 40 0.0767 1.00 24 25.5 0.47 36 5.4535 35.96 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: 597 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, 1437 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, 1437 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, 1437 chemical shifts. Peak list "c13ar.peaks" read, 607 peaks, 0 assignments. 607 of 4509 peaks, 607 of 4509 assignments selected. Volume of 607 peaks set. Calibration constant for peak list 3: 3.54E+06 Upper limit set for 607 peaks. Distance bounds: -2.99 A: 73 12.0% 3.00-3.99 A: 257 42.3% 4.00-4.99 A: 250 41.2% 5.00-5.99 A: 26 4.3% 6.00- A: 0 0.0% All: 607 100.0% 4509 of 4509 peaks, 4509 of 4509 assignments selected. 0 of 4509 peaks, 0 of 4509 assignments selected. Assignment of 4509 peaks deleted. 4509 of 4509 peaks, 4509 of 4509 assignments selected. Distance constraint file "cycle6.upl" read, 452 upper limits, 482 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1740 of 4509 peaks, 3246 of 7364 assignments selected. Peak list "n15no-cycle7.peaks" written, 1740 peaks, 2048 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1740 peaks, 0 assignments. 2162 of 4509 peaks, 3511 of 7364 assignments selected. Peak list "c13no-cycle7.peaks" written, 2162 peaks, 1698 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2162 peaks, 0 assignments. 607 of 4509 peaks, 607 of 7364 assignments selected. Peak list "c13ar-cycle7.peaks" written, 607 peaks, 0 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 607 peaks, 0 assignments. 670 upper limits added, 2/40 at lower/upper bound, average 4.17 A. 117 duplicate distance constraints deleted. 38 ambiguous distance constraints replaced by 65 unambiguous ones. 132 distance constraints deleted. Distance constraint file "cycle7.upl" written, 448 upper limits, 448 assignments. Distance bounds: -2.99 A: 5 1.1% 3.00-3.99 A: 142 31.7% 4.00-4.99 A: 214 47.8% 5.00-5.99 A: 86 19.2% 6.00- A: 0 0.0% All: 448 100.0% 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, 448 upper limits, 448 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 = 9.07650. Structure annealed in 47 s, f = 8.00072. Structure annealed in 47 s, f = 5.38033. Structure annealed in 51 s, f = 25.1443. Structure annealed in 50 s, f = 13.6036. Structure annealed in 49 s, f = 10.0811. Structure annealed in 48 s, f = 8.21387. Structure annealed in 48 s, f = 6.73592. Structure annealed in 48 s, f = 8.70287. Structure annealed in 48 s, f = 10.0861. Structure annealed in 49 s, f = 37.0477. Structure annealed in 48 s, f = 18.5921. Structure annealed in 49 s, f = 9.49933. Structure annealed in 47 s, f = 8.09368. Structure annealed in 49 s, f = 10.9291. Structure annealed in 50 s, f = 14.6126. Structure annealed in 49 s, f = 7.41630. Structure annealed in 48 s, f = 16.5384. Structure annealed in 49 s, f = 27.4980. Structure annealed in 49 s, f = 13.8060. Structure annealed in 49 s, f = 11.8243. Structure annealed in 48 s, f = 7.23136. Structure annealed in 50 s, f = 24.4366. Structure annealed in 50 s, f = 18.9625. Structure annealed in 49 s, f = 8.46433. Structure annealed in 50 s, f = 8.01205. Structure annealed in 49 s, f = 12.3522. Structure annealed in 50 s, f = 15.1704. Structure annealed in 49 s, f = 4.48503. Structure annealed in 50 s, f = 7.35503. Structure annealed in 49 s, f = 8.46373. Structure annealed in 48 s, f = 14.0812. Structure annealed in 47 s, f = 10.7540. Structure annealed in 48 s, f = 5.73170. Structure annealed in 48 s, f = 10.7186. Structure annealed in 50 s, f = 18.5434. Structure annealed in 49 s, f = 19.7409. Structure annealed in 51 s, f = 25.5452. Structure annealed in 50 s, f = 16.0053. Structure annealed in 49 s, f = 28.0403. Structure annealed in 50 s, f = 17.4716. Structure annealed in 49 s, f = 27.6754. Structure annealed in 49 s, f = 23.7362. Structure annealed in 48 s, f = 10.7937. Structure annealed in 49 s, f = 6.27692. Structure annealed in 50 s, f = 23.3878. Structure annealed in 48 s, f = 10.7451. Structure annealed in 49 s, f = 19.4992. Structure annealed in 49 s, f = 9.55764. Structure annealed in 49 s, f = 12.9667. Structure annealed in 47 s, f = 7.12332. Structure annealed in 49 s, f = 32.6644. Structure annealed in 49 s, f = 6.65743. Structure annealed in 51 s, f = 9.05658. Structure annealed in 49 s, f = 36.1686. Structure annealed in 51 s, f = 31.4341. Structure annealed in 50 s, f = 5.89070. Structure annealed in 49 s, f = 15.7133. Structure annealed in 48 s, f = 10.1471. Structure annealed in 48 s, f = 5.43620. Structure annealed in 48 s, f = 15.5967. Structure annealed in 48 s, f = 7.13506. Structure annealed in 48 s, f = 20.9031. Structure annealed in 49 s, f = 5.60225. Structure annealed in 52 s, f = 10.7262. Structure annealed in 47 s, f = 23.9358. Structure annealed in 49 s, f = 8.66313. Structure annealed in 50 s, f = 13.1331. Structure annealed in 49 s, f = 28.3161. Structure annealed in 55 s, f = 15.8241. Structure annealed in 49 s, f = 4.75345. Structure annealed in 48 s, f = 7.17095. Structure annealed in 50 s, f = 6.11245. Structure annealed in 48 s, f = 13.1378. Structure annealed in 49 s, f = 15.8556. Structure annealed in 57 s, f = 10.8581. Structure annealed in 49 s, f = 6.42700. Structure annealed in 51 s, f = 27.0830. Structure annealed in 50 s, f = 24.9663. Structure annealed in 56 s, f = 8.67523. Structure annealed in 49 s, f = 12.1648. Structure annealed in 49 s, f = 6.40041. Structure annealed in 47 s, f = 9.78561. Structure annealed in 49 s, f = 14.9560. Structure annealed in 47 s, f = 7.79152. Structure annealed in 48 s, f = 18.3551. Structure annealed in 49 s, f = 16.3793. Structure annealed in 49 s, f = 25.9669. Structure annealed in 58 s, f = 7.77090. Structure annealed in 60 s, f = 43.9240. Structure annealed in 48 s, f = 7.01713. Structure annealed in 49 s, f = 7.97642. Structure annealed in 49 s, f = 33.3199. Structure annealed in 48 s, f = 13.7020. Structure annealed in 48 s, f = 29.2752. Structure annealed in 48 s, f = 20.9598. Structure annealed in 48 s, f = 35.6680. Structure annealed in 47 s, f = 6.40420. Structure annealed in 59 s, f = 5.87123. Structure annealed in 59 s, f = 7.45537. 100 structures finished in 537 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.49 13 0.0265 0.27 5 10.2 0.31 19 2.6998 12.29 2 4.75 14 0.0334 0.45 6 10.8 0.33 19 2.4712 14.44 3 5.38 14 0.0312 0.39 8 10.8 0.38 21 2.8231 12.90 4 5.44 15 0.0454 0.60 5 11.3 0.33 18 2.5410 13.28 5 5.60 9 0.0284 0.34 7 10.7 0.47 18 2.8937 16.99 6 5.73 15 0.0293 0.44 10 11.7 0.44 23 2.7945 12.55 7 5.87 13 0.0236 0.24 11 12.7 0.45 17 2.7350 15.05 8 5.89 16 0.0329 0.42 9 14.3 0.47 17 2.6295 14.06 9 6.11 22 0.0427 0.50 6 11.9 0.30 17 2.9033 18.47 10 6.28 16 0.0438 0.63 10 13.0 0.33 16 2.6016 15.41 11 6.40 21 0.0451 0.73 9 13.4 0.27 14 2.6918 15.32 12 6.40 15 0.0301 0.37 12 14.1 0.43 15 2.5970 14.34 13 6.43 19 0.0515 0.69 9 12.1 0.30 14 2.5270 15.91 14 6.66 13 0.0300 0.44 12 13.8 0.46 14 2.6274 15.14 15 6.74 23 0.0474 0.55 5 11.0 0.31 16 3.1997 20.59 16 7.02 20 0.0468 0.50 9 13.1 0.43 20 2.9532 13.68 17 7.12 19 0.0461 0.56 8 13.4 0.33 19 3.0548 14.84 18 7.14 19 0.0434 0.60 11 15.7 0.32 19 2.9273 20.24 19 7.17 19 0.0453 0.56 9 13.3 0.42 22 3.0104 13.47 20 7.23 13 0.0348 0.43 10 13.5 0.45 22 3.3092 14.54 Ave 6.19 16 0.0379 0.49 9 12.5 0.38 18 2.7995 15.17 +/- 0.78 4 0.0083 0.13 2 1.4 0.07 3 0.2240 2.26 Min 4.49 9 0.0236 0.24 5 10.2 0.27 14 2.4712 12.29 Max 7.23 23 0.0515 0.73 12 15.7 0.47 23 3.3092 20.59 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: 578 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, 448 upper limits, 448 assignments. Chemical shift list "at5g39720_final.prot" read, 1437 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 20 145 GLU HB2 HB3 0.8673 20 -------------------- as input 1 stereo pair assigned. Chemical shift list "at5g39720_final-final.prot" written, 1437 chemical shifts. Macro file "finalstereo.cya" written, 1 stereospecific assignments. Number of modified constraints: 438 Distance constraint file "final.upl" written, 438 upper limits, 438 assignments. Distance bounds: -2.99 A: 8 1.8% 3.00-3.99 A: 151 34.5% 4.00-4.99 A: 209 47.7% 5.00-5.99 A: 70 16.0% 6.00- A: 0 0.0% All: 438 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 1 stereospecific assignments defined. Distance constraint file "final.upl" read, 438 upper limits, 438 assignments. Angle constraint file "at5g39720.aco" read, 191 constraints for 191 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 48 s, f = 6.00013. Structure annealed in 51 s, f = 22.5209. Structure annealed in 50 s, f = 23.9249. Structure annealed in 51 s, f = 6.20033. Structure annealed in 51 s, f = 29.7720. Structure annealed in 48 s, f = 11.9390. Structure annealed in 48 s, f = 27.5445. Structure annealed in 49 s, f = 16.8989. Structure annealed in 49 s, f = 6.07126. Structure annealed in 49 s, f = 24.7301. Structure annealed in 49 s, f = 19.5694. Structure annealed in 51 s, f = 13.6897. Structure annealed in 49 s, f = 5.57886. Structure annealed in 47 s, f = 7.21666. Structure annealed in 49 s, f = 7.49831. Structure annealed in 50 s, f = 18.4967. Structure annealed in 48 s, f = 8.65818. Structure annealed in 48 s, f = 7.36069. Structure annealed in 51 s, f = 25.6585. Structure annealed in 49 s, f = 5.58056. Structure annealed in 50 s, f = 9.13728. Structure annealed in 50 s, f = 10.7180. Structure annealed in 51 s, f = 26.7144. Structure annealed in 47 s, f = 10.6825. Structure annealed in 51 s, f = 13.1179. Structure annealed in 52 s, f = 25.2582. Structure annealed in 48 s, f = 16.4481. Structure annealed in 50 s, f = 6.95593. Structure annealed in 49 s, f = 19.8792. Structure annealed in 47 s, f = 7.84199. Structure annealed in 50 s, f = 10.5958. Structure annealed in 56 s, f = 6.19331. Structure annealed in 49 s, f = 6.47799. Structure annealed in 50 s, f = 16.4098. Structure annealed in 56 s, f = 6.39365. Structure annealed in 48 s, f = 21.9151. Structure annealed in 49 s, f = 24.4091. Structure annealed in 49 s, f = 20.7220. Structure annealed in 50 s, f = 13.0658. Structure annealed in 51 s, f = 14.6130. Structure annealed in 48 s, f = 9.93608. Structure annealed in 49 s, f = 5.86182. Structure annealed in 51 s, f = 19.6234. Structure annealed in 49 s, f = 17.1495. Structure annealed in 48 s, f = 7.79360. Structure annealed in 47 s, f = 5.42811. Structure annealed in 50 s, f = 6.29295. Structure annealed in 48 s, f = 8.85144. Structure annealed in 57 s, f = 7.00952. Structure annealed in 60 s, f = 10.2707. Structure annealed in 49 s, f = 29.1904. Structure annealed in 48 s, f = 6.99249. Structure annealed in 49 s, f = 8.73381. Structure annealed in 48 s, f = 6.54618. Structure annealed in 50 s, f = 12.3875. Structure annealed in 47 s, f = 10.2597. Structure annealed in 49 s, f = 12.0353. Structure annealed in 50 s, f = 34.8653. Structure annealed in 59 s, f = 4.79598. Structure annealed in 62 s, f = 23.2148. Structure annealed in 49 s, f = 6.76461. Structure annealed in 50 s, f = 5.67974. Structure annealed in 49 s, f = 6.97319. Structure annealed in 48 s, f = 9.14025. Structure annealed in 49 s, f = 5.00248. Structure annealed in 49 s, f = 5.08749. Structure annealed in 49 s, f = 8.04115. Structure annealed in 50 s, f = 12.6816. Structure annealed in 63 s, f = 39.7498. Structure annealed in 64 s, f = 23.6669. Structure annealed in 49 s, f = 7.67913. Structure annealed in 49 s, f = 14.5654. Structure annealed in 48 s, f = 8.05089. Structure annealed in 49 s, f = 7.12057. Structure annealed in 50 s, f = 48.6732. Structure annealed in 47 s, f = 7.08194. Structure annealed in 47 s, f = 6.95580. Structure annealed in 49 s, f = 10.9528. Structure annealed in 62 s, f = 8.24044. Structure annealed in 48 s, f = 19.9401. Structure annealed in 49 s, f = 8.45974. Structure annealed in 65 s, f = 9.66774. Structure annealed in 49 s, f = 16.1589. Structure annealed in 49 s, f = 7.02930. Structure annealed in 47 s, f = 7.73567. Structure annealed in 49 s, f = 27.6444. Structure annealed in 48 s, f = 25.5192. Structure annealed in 50 s, f = 31.1295. Structure annealed in 49 s, f = 18.6265. Structure annealed in 50 s, f = 6.86380. Structure annealed in 50 s, f = 7.38260. Structure annealed in 50 s, f = 27.5877. Structure annealed in 50 s, f = 36.4496. Structure annealed in 49 s, f = 34.5142. Structure annealed in 62 s, f = 18.4723. Structure annealed in 48 s, f = 7.82295. Structure annealed in 47 s, f = 3.88147. Structure annealed in 56 s, f = 7.63626. Structure annealed in 41 s, f = 23.1343. Structure annealed in 41 s, f = 13.4001. 100 structures finished in 538 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.88 9 0.0190 0.32 2 8.7 0.26 14 2.6296 14.79 2 4.80 15 0.0235 0.33 8 11.2 0.33 15 2.4749 12.37 3 5.00 13 0.0207 0.31 8 10.1 0.47 16 2.5169 15.02 4 5.09 13 0.0196 0.30 8 12.2 0.39 16 2.4906 13.85 5 5.43 16 0.0235 0.33 8 10.6 0.47 20 2.7963 12.24 6 5.58 16 0.0319 0.63 9 13.0 0.29 14 2.5086 17.22 7 5.58 11 0.0212 0.31 10 11.9 0.46 11 2.6455 16.43 8 5.68 10 0.0194 0.33 15 13.3 0.44 17 2.4237 11.42 9 5.86 13 0.0193 0.23 10 13.7 0.31 18 2.8416 17.13 10 6.00 14 0.0303 0.54 8 12.2 0.47 20 2.6430 12.62 11 6.07 17 0.0294 0.43 10 14.5 0.29 14 2.7307 14.66 12 6.19 20 0.0327 0.44 9 13.6 0.36 13 2.4764 13.65 13 6.20 13 0.0310 0.64 8 11.3 0.30 20 3.0589 19.93 14 6.29 14 0.0218 0.32 11 13.8 0.32 27 3.1528 12.59 15 6.39 13 0.0255 0.48 11 13.3 0.45 18 2.7161 10.96 16 6.48 15 0.0262 0.42 11 11.9 0.38 24 3.0868 14.83 17 6.55 12 0.0264 0.41 6 13.2 0.35 20 3.0194 15.03 18 6.76 11 0.0233 0.43 17 14.3 0.47 13 2.6271 14.95 19 6.86 18 0.0389 0.68 10 13.8 0.45 16 2.6572 12.47 20 6.96 14 0.0272 0.42 11 13.2 0.28 22 3.2606 15.46 Ave 5.88 14 0.0255 0.42 10 12.5 0.38 17 2.7378 14.38 +/- 0.75 3 0.0053 0.12 3 1.5 0.08 4 0.2461 2.16 Min 3.88 9 0.0190 0.23 2 8.7 0.26 11 2.4237 10.96 Max 6.96 20 0.0389 0.68 17 14.5 0.47 27 3.2606 19.93 Cut 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 113 28 9 3 (ARG 38, ARG 58, ASP 125) 2 112 28 7 6 (PHE 26, VAL 79, LYS 121, ASP 125, GLU 129, LYS 156) 3 106 35 8 4 (ASP 37, PHE 53, LYS 121, GLU 171) 4 111 31 6 5 (HIS 2, LEU 15, ARG 38, ASN 93, LYS 121) 5 117 28 6 2 (LYS 56, GLU 109) 6 110 33 6 4 (GLU 94, LYS 121, ASP 125, LYS 156) 7 110 30 10 3 (ARG 38, ARG 58, LYS 121) 8 104 38 7 4 (HIS 5, ASP 13, LYS 121, LYS 156) 9 102 36 11 4 (ASP 37, LEU 59, MET 126, LYS 156) 10 111 33 5 4 (ASP 13, ARG 38, GLU 41, PHE 127) 11 105 35 10 3 (ASP 13, ARG 104, LYS 156) 12 109 34 7 3 (TYR 23, ASP 37, GLU 94) 13 109 36 4 4 (GLU 94, GLU 109, ASP 125, PHE 127) 14 103 36 10 4 (LEU 15, PHE 26, ASP 37, PHE 53) 15 99 38 12 4 (HIS 4, GLU 9, LYS 121, LYS 156) 16 117 26 9 1 (TYR 60) 17 101 38 7 7 (GLU 9, CYS 10, ASP 13, ARG 38, LEU 55, ASP 125, MET 126) 18 105 34 11 3 (LEU 59, LYS 121, GLU 129) 19 109 28 11 5 (ASP 13, PHE 53, LYS 121, PHE 127, GLN 158) 20 110 32 9 2 (TYR 60, SER 166) all 70.7% 21.5% 5.4% 2.5% Postscript file "rama.ps" written. Computation time for final structure calculation: 580 s Total computation time: 5340 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 27-Jul-2005 15:45:46