Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 25-Jul-2005 21:01:06 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node4.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node3.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node2.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... 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 8 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 8 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 8 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 7 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 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 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 7 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 7 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 137 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, 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 83 s, f = 540.552. Structure annealed in 82 s, f = 702.569. Structure annealed in 79 s, f = 643.541. Structure annealed in 79 s, f = 595.885. Structure annealed in 82 s, f = 893.006. Structure annealed in 80 s, f = 570.275. Structure annealed in 84 s, f = 895.132. Structure annealed in 81 s, f = 571.772. Structure annealed in 82 s, f = 812.887. Structure annealed in 79 s, f = 624.393. Structure annealed in 82 s, f = 722.231. Structure annealed in 82 s, f = 779.457. Structure annealed in 84 s, f = 786.355. Structure annealed in 83 s, f = 661.741. Structure annealed in 83 s, f = 695.947. Structure annealed in 79 s, f = 635.413. Structure annealed in 74 s, f = 611.218. Structure annealed in 82 s, f = 656.645. Structure annealed in 81 s, f = 621.850. Structure annealed in 79 s, f = 594.835. Structure annealed in 82 s, f = 755.019. Structure annealed in 78 s, f = 694.949. Structure annealed in 82 s, f = 598.375. Structure annealed in 77 s, f = 500.118. Structure annealed in 82 s, f = 684.791. Structure annealed in 83 s, f = 687.667. Structure annealed in 79 s, f = 512.929. Structure annealed in 83 s, f = 801.059. Structure annealed in 78 s, f = 562.545. Structure annealed in 83 s, f = 773.498. Structure annealed in 80 s, f = 649.947. Structure annealed in 80 s, f = 864.220. Structure annealed in 81 s, f = 735.033. Structure annealed in 79 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 81 s, f = 700.095. Structure annealed in 80 s, f = 681.378. Structure annealed in 79 s, f = 528.458. Structure annealed in 81 s, f = 693.606. Structure annealed in 81 s, f = 678.727. Structure annealed in 81 s, f = 551.968. Structure annealed in 80 s, f = 760.638. Structure annealed in 80 s, f = 591.186. Structure annealed in 78 s, f = 595.162. Structure annealed in 80 s, f = 648.572. Structure annealed in 81 s, f = 660.054. Structure annealed in 82 s, f = 638.882. Structure annealed in 82 s, f = 627.657. Structure annealed in 84 s, f = 940.133. Structure annealed in 81 s, f = 648.755. Structure annealed in 80 s, f = 601.869. Structure annealed in 81 s, f = 588.199. Structure annealed in 80 s, f = 694.087. Structure annealed in 81 s, f = 723.096. Structure annealed in 82 s, f = 694.745. Structure annealed in 83 s, f = 673.745. Structure annealed in 81 s, f = 674.113. Structure annealed in 81 s, f = 673.510. Structure annealed in 81 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 82 s, f = 663.666. Structure annealed in 81 s, f = 707.861. Structure annealed in 78 s, f = 664.450. Structure annealed in 80 s, f = 611.312. Structure annealed in 83 s, f = 782.716. Structure annealed in 82 s, f = 586.182. Structure annealed in 83 s, f = 765.960. Structure annealed in 79 s, f = 642.478. Structure annealed in 82 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 81 s, f = 669.992. Structure annealed in 83 s, f = 766.401. Structure annealed in 80 s, f = 664.637. Structure annealed in 82 s, f = 621.373. Structure annealed in 82 s, f = 506.155. Structure annealed in 81 s, f = 786.521. Structure annealed in 79 s, f = 504.917. Structure annealed in 82 s, f = 743.829. Structure annealed in 80 s, f = 583.368. Structure annealed in 79 s, f = 611.354. Structure annealed in 82 s, f = 665.506. Structure annealed in 80 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 84 s, f = 748.328. Structure annealed in 81 s, f = 525.096. Structure annealed in 66 s, f = 594.636. Structure annealed in 81 s, f = 676.286. Structure annealed in 80 s, f = 708.398. Structure annealed in 64 s, f = 672.859. 100 structures finished in 1385 s (13 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: 1431 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). Terminated