Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 02-Aug-2005 18:47:58 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 prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 H HA QB HZ GLN 27 H HA QB QG ASP 28 H HA QB PRO 29 QG QD MET 35 HB2 HG2 QE LEU 36 HB2 QD1 ARG 38 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HB2 HZ ARG 54 HB2 HG2 QD LEU 55 HG QQD LYS 56 H HA QB QG QD QE GLY 57 QA ARG 58 H HB2 QG QD LEU 59 HA QB HG QQD TYR 60 H HA QB QR PRO 61 QB QG QD CYS 62 HG PRO 65 QG QD GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HD2 LEU 76 HB2 QD1 MET 77 QE SER 81 HB2 ASP 82 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 91 H HA QB QG GLY 92 H GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 HA QB HIS 167 HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 252 missing chemical shifts, completeness 73.6%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 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 N GLY 57 93.540 4.06 109.42 3.91 99.10 120.10 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1100 0.007 0.006 0.139 0.015 1 0.030 2 1102 0.000 0.001 0.030 0.006 0 0.030 3 1102 0.013 0.046 41.184 1.242 1 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N GLY 57 93.540 134.724 41.184 1 HB2 CYS 62 2.793 2.932 0.139 1 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 934 1 0.139 HB2 CYS 62 1524 3 41.184 N GLY 57 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1177 0.005 0.003 0.206 0.019 26 0.030 2 1242 -0.004 -0.005 0.124 0.011 3 0.030 3 1242 -0.045 -3.496 961.974 61.160 28 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H SER 14 8.188 8.154 0.034 1 CB SER 14 63.879 64.213 0.334 2 H TYR 23 7.056 7.023 0.033 1 H ASP 37 8.469 8.443 0.049 5 CB SER 44 63.879 64.213 0.334 5 H PHE 50 7.286 7.254 0.051 4 H GLN 51 8.550 8.548 0.049 5 HB3 GLN 51 1.589 1.585 0.050 2 HB2 CYS 62 2.793 2.917 0.124 3 H LYS 68 8.300 8.269 0.032 3 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 H TYR 95 7.375 7.408 0.033 1 H ARG 97 8.915 8.832 0.174 2 H THR 99 8.564 8.375 0.190 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 H ARG 137 7.475 7.413 0.062 1 HE1 HIS 139 7.327 7.245 0.206 2 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.209 8.190 0.046 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 26 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 120 1 -0.051 H LEU 76 232 1 -0.049 H ASP 37 330 3 -961.974 CB PHE 53 334 3 -961.974 CB PHE 53 335 3 -961.974 CB PHE 53 336 3 -961.974 CB PHE 53 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 656 1 -0.031 H LYS 68 670 1 0.033 H TYR 95 686 1 -0.190 H THR 99 694 1 -0.189 H THR 99 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 1 0.043 HE1 HIS 139 996 1 -0.062 H ARG 137 1028 1 -0.206 HE1 HIS 139 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.039 H MET 151 1251 1 -0.051 H GLY 161 1299 1 -0.043 H PHE 50 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1344 1 -0.033 H TYR 23 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1639 2 0.124 HB2 CYS 62 1640 2 0.124 HB2 CYS 62 1641 2 0.124 HB2 CYS 62 1758 1 0.042 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2087 1 -0.042 H ILE 144 2163 1 -0.050 HB3 GLN 51 2331 3 0.423 CG2 VAL 71 2416 3 0.334 CB SER 44 2417 3 0.334 CB SER 44 2418 3 0.334 CB SER 44 2419 3 0.334 CB SER 44 2420 3 0.334 CB SER 44 2429 1 -0.046 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2521 3 -0.324 CA ASN 86 2523 1 -0.174 H ARG 97 57 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 29: no CB and/or CG shift PRO 40: 32.25 27.09 5.17 0.998 0.002 trans PRO 48: 32.88 26.94 5.93 0.973 0.027 trans PRO 61: no CB and/or CG shift PRO 65: no CB and/or CG shift PRO 124: 32.23 27.32 4.91 0.999 0.001 trans PRO 157: 32.30 28.08 4.22 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/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 8 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 8 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 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 8 s, f = 4.38612. Structure minimized in 8 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 8 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 8 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 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 8 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 10 s, f = 2.88623. Structure minimized in 9 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 8 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 97 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 peaks=n15no,c13no format= constant= dref= 4.0 - calibration: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. - calibration: peaks select "** list=1" 1736 of 1736 peaks, 1736 of 1736 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1736 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. - calibration: peaks select "** list=2" 2174 of 3910 peaks, 2174 of 3910 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2174 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% - calibration: peaks select ** 3910 of 3910 peaks, 3910 of 3910 assignments selected. - noeassign: peaks select none 0 of 3910 peaks, 0 of 3910 assignments selected. - noeassign: peak unassign "! / **" Assignment of 3910 peaks deleted. - noeassign: peaks select "! *, *" 3910 of 3910 peaks, 3910 of 3910 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 2298 upper limits added, 5/21 at lower/upper bound, average 3.99 A. - noeassign: distance unique 156 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 603 of 2142 distance constraints, 1802 of 5145 assignments selected. - noeassign: distance combine sort=individual equal 603 constraints: 3 unchanged, 600 combined, 0 deleted. - noeassign: distance select "*, *" 2142 of 2142 distance constraints, 6938 of 6938 assignments selected. - noeassign: distance multiple 571 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1571 upper limits, 5852 assignments. - noeassign: caltab Distance bounds: -2.99 A: 58 3.7% 3.00-3.99 A: 1013 64.5% 4.00-4.99 A: 461 29.3% 5.00-5.99 A: 39 2.5% 6.00- A: 0 0.0% All: 1571 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, 1571 upper limits, 5852 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 71 s, f = 419.975. Structure annealed in 89 s, f = 395.228. Structure annealed in 89 s, f = 367.087. Structure annealed in 92 s, f = 349.551. Structure annealed in 93 s, f = 453.627. Structure annealed in 92 s, f = 364.559. Structure annealed in 93 s, f = 527.982. Structure annealed in 92 s, f = 474.049. Structure annealed in 93 s, f = 518.342. Structure annealed in 77 s, f = 566.579. Structure annealed in 90 s, f = 365.806. Structure annealed in 93 s, f = 584.984. Structure annealed in 93 s, f = 465.249. Structure annealed in 91 s, f = 341.062. Structure annealed in 91 s, f = 298.655. Structure annealed in 92 s, f = 407.131. Structure annealed in 91 s, f = 360.202. Structure annealed in 92 s, f = 473.567. Structure annealed in 71 s, f = 283.401. Structure annealed in 74 s, f = 356.271. Structure annealed in 91 s, f = 397.423. Structure annealed in 92 s, f = 438.521. Structure annealed in 89 s, f = 332.009. Structure annealed in 88 s, f = 435.052. Structure annealed in 90 s, f = 276.938. Structure annealed in 92 s, f = 453.392. Structure annealed in 91 s, f = 362.498. Structure annealed in 89 s, f = 450.060. Structure annealed in 91 s, f = 345.854. Structure annealed in 92 s, f = 400.691. Structure annealed in 92 s, f = 438.424. Structure annealed in 94 s, f = 362.251. Structure annealed in 95 s, f = 535.813. Structure annealed in 90 s, f = 401.522. Structure annealed in 97 s, f = 650.980. Structure annealed in 92 s, f = 483.002. Structure annealed in 73 s, f = 370.153. Structure annealed in 75 s, f = 468.432. Structure annealed in 93 s, f = 499.883. Structure annealed in 90 s, f = 310.496. Structure annealed in 92 s, f = 350.086. Structure annealed in 90 s, f = 319.859. Structure annealed in 91 s, f = 443.550. Structure annealed in 92 s, f = 383.492. Structure annealed in 93 s, f = 442.673. Structure annealed in 91 s, f = 377.998. Structure annealed in 74 s, f = 462.597. Structure annealed in 73 s, f = 452.876. Structure annealed in 92 s, f = 328.502. Structure annealed in 90 s, f = 370.820. Structure annealed in 90 s, f = 402.968. Structure annealed in 91 s, f = 293.559. Structure annealed in 95 s, f = 563.069. Structure annealed in 94 s, f = 406.686. Structure annealed in 95 s, f = 492.157. Structure annealed in 89 s, f = 483.845. Structure annealed in 88 s, f = 386.216. Structure annealed in 91 s, f = 436.800. Structure annealed in 94 s, f = 473.879. Structure annealed in 93 s, f = 444.732. Structure annealed in 91 s, f = 302.222. Structure annealed in 91 s, f = 419.010. Structure annealed in 92 s, f = 453.013. Structure annealed in 90 s, f = 366.295. Structure annealed in 73 s, f = 447.504. Structure annealed in 74 s, f = 496.954. Structure annealed in 90 s, f = 332.620. Structure annealed in 89 s, f = 345.654. Structure annealed in 95 s, f = 383.478. Structure annealed in 91 s, f = 397.269. Structure annealed in 92 s, f = 406.223. Structure annealed in 91 s, f = 329.518. Structure annealed in 93 s, f = 413.920. Structure annealed in 88 s, f = 494.836. Structure annealed in 92 s, f = 546.658. Structure annealed in 94 s, f = 500.751. Structure annealed in 74 s, f = 440.959. Structure annealed in 90 s, f = 436.122. Structure annealed in 95 s, f = 451.228. Structure annealed in 92 s, f = 389.609. Structure annealed in 95 s, f = 549.245. Structure annealed in 70 s, f = 449.608. Structure annealed in 90 s, f = 489.567. Structure annealed in 92 s, f = 450.168. Structure annealed in 90 s, f = 447.993. Structure annealed in 93 s, f = 352.336. Structure annealed in 89 s, f = 322.165. Structure annealed in 88 s, f = 458.853. Structure annealed in 88 s, f = 376.038. Structure annealed in 100 s, f = 345.047. Structure annealed in 91 s, f = 473.235. Structure annealed in 95 s, f = 500.710. Structure annealed in 74 s, f = 413.078. Structure annealed in 74 s, f = 428.341. Structure annealed in 87 s, f = 398.368. Structure annealed in 90 s, f = 456.315. Structure annealed in 92 s, f = 493.206. Structure annealed in 90 s, f = 559.217. Structure annealed in 90 s, f = 336.384. Structure annealed in 86 s, f = 397.505. 100 structures finished in 1035 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 276.94 13 0.1255 2.26 213 133.4 0.75 9013.4560 57.52 2 283.40 14 0.1251 2.44 216 138.7 0.63 8614.5623 60.40 3 293.54 10 0.1276 2.66 245 144.5 0.71 8714.3125 64.45 4 298.65 13 0.1242 2.83 277 169.3 0.69 10114.1518 45.44 5 302.22 14 0.1289 2.48 242 159.7 1.06 9413.0568 59.59 6 310.50 12 0.1251 2.04 246 148.3 0.85 9516.2334 79.68 7 319.86 14 0.1330 2.48 281 168.1 0.79 9613.6933 48.07 8 322.16 12 0.1264 2.98 258 153.1 1.30 9716.0365 81.91 9 328.50 13 0.1336 2.73 230 145.6 0.82 10116.5196 62.17 10 329.52 12 0.1315 2.89 269 162.1 0.76 9615.7807 57.70 11 332.01 13 0.1232 2.15 265 151.8 0.93 10518.4064 70.07 12 332.62 9 0.1288 2.34 253 150.3 0.89 11117.7939 67.31 13 336.38 13 0.1322 2.77 300 176.9 0.89 9213.9581 53.03 14 341.06 19 0.1401 2.59 289 165.1 0.69 9114.0042 58.59 15 345.05 20 0.1369 2.55 327 185.6 0.86 9413.4520 54.41 16 345.65 13 0.1312 2.31 318 189.5 0.91 10015.2331 53.77 17 345.85 19 0.1335 2.82 243 152.0 0.98 9317.2266 80.75 18 349.55 23 0.1426 2.43 268 167.7 0.74 9414.0997 53.81 19 350.09 17 0.1369 2.25 270 159.8 0.83 11416.2351 69.34 20 352.34 18 0.1394 2.20 274 172.8 1.04 10315.1718 77.34 Ave 324.80 15 0.1313 2.51 264 159.7 0.86 9715.1692 62.77 +/- 22.65 3 0.0056 0.26 29 14.6 0.15 7 1.5076 10.58 Min 276.94 9 0.1232 2.04 213 133.4 0.63 8613.0568 45.44 Max 352.34 23 0.1426 2.98 327 189.5 1.30 11418.4064 81.91 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: 1084 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle1.upl" read, 1571 upper limits, 5852 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2264 upper limits added, 6/18 at lower/upper bound, average 3.97 A. 405 duplicate distance constraints deleted. 484 of 1859 distance constraints, 571 of 2286 assignments selected. 484 constraints: 0 unchanged, 484 combined, 0 deleted. 1859 of 1859 distance constraints, 2857 of 2857 assignments selected. 486 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1373 upper limits, 2263 assignments. Distance bounds: -2.99 A: 64 4.7% 3.00-3.99 A: 884 64.4% 4.00-4.99 A: 387 28.2% 5.00-5.99 A: 38 2.8% 6.00- A: 0 0.0% All: 1373 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, 1373 upper limits, 2263 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 116.166. Structure annealed in 63 s, f = 92.2999. Structure annealed in 63 s, f = 130.386. Structure annealed in 62 s, f = 103.405. Structure annealed in 62 s, f = 143.925. Structure annealed in 63 s, f = 133.574. Structure annealed in 62 s, f = 124.755. Structure annealed in 62 s, f = 147.983. Structure annealed in 62 s, f = 110.260. Structure annealed in 57 s, f = 175.277. Structure annealed in 51 s, f = 102.818. Structure annealed in 62 s, f = 130.232. Structure annealed in 60 s, f = 113.501. Structure annealed in 62 s, f = 103.340. Structure annealed in 63 s, f = 154.963. Structure annealed in 62 s, f = 122.179. Structure annealed in 63 s, f = 96.8578. Structure annealed in 62 s, f = 118.255. Structure annealed in 63 s, f = 111.971. Structure annealed in 55 s, f = 127.140. Structure annealed in 62 s, f = 95.4495. Structure annealed in 62 s, f = 117.844. Structure annealed in 62 s, f = 116.305. Structure annealed in 62 s, f = 143.157. Structure annealed in 59 s, f = 105.665. Structure annealed in 62 s, f = 130.824. Structure annealed in 62 s, f = 99.2694. Structure annealed in 62 s, f = 124.005. Structure annealed in 56 s, f = 156.564. Structure annealed in 61 s, f = 163.822. Structure annealed in 61 s, f = 134.406. Structure annealed in 61 s, f = 93.6109. Structure annealed in 62 s, f = 86.7034. Structure annealed in 61 s, f = 103.929. Structure annealed in 62 s, f = 130.789. Structure annealed in 62 s, f = 146.797. Structure annealed in 64 s, f = 169.818. Structure annealed in 55 s, f = 148.145. Structure annealed in 54 s, f = 153.041. Structure annealed in 62 s, f = 135.917. Structure annealed in 62 s, f = 99.4778. Structure annealed in 63 s, f = 148.080. Structure annealed in 62 s, f = 123.713. Structure annealed in 61 s, f = 88.5884. Structure annealed in 62 s, f = 177.535. Structure annealed in 62 s, f = 213.403. Structure annealed in 63 s, f = 119.771. Structure annealed in 56 s, f = 125.921. Structure annealed in 61 s, f = 106.053. Structure annealed in 63 s, f = 99.7648. Structure annealed in 63 s, f = 155.519. Structure annealed in 62 s, f = 136.970. Structure annealed in 62 s, f = 98.0214. Structure annealed in 62 s, f = 117.850. Structure annealed in 61 s, f = 165.734. Structure annealed in 62 s, f = 117.897. Structure annealed in 57 s, f = 134.166. Structure annealed in 62 s, f = 136.010. Structure annealed in 62 s, f = 84.0874. Structure annealed in 63 s, f = 111.109. Structure annealed in 62 s, f = 102.066. Structure annealed in 60 s, f = 126.642. Structure annealed in 52 s, f = 123.573. Structure annealed in 61 s, f = 74.2416. Structure annealed in 63 s, f = 86.4913. Structure annealed in 63 s, f = 123.547. Structure annealed in 62 s, f = 139.814. Structure annealed in 61 s, f = 113.219. Structure annealed in 57 s, f = 124.832. Structure annealed in 62 s, f = 147.231. Structure annealed in 64 s, f = 124.232. Structure annealed in 64 s, f = 139.996. Structure annealed in 65 s, f = 92.7815. Structure annealed in 55 s, f = 93.5240. Structure annealed in 66 s, f = 100.556. Structure annealed in 62 s, f = 85.5943. Structure annealed in 62 s, f = 166.296. Structure annealed in 61 s, f = 110.247. Structure annealed in 62 s, f = 110.647. Structure annealed in 64 s, f = 155.265. Structure annealed in 61 s, f = 115.669. Structure annealed in 70 s, f = 130.773. Structure annealed in 61 s, f = 89.9887. Structure annealed in 71 s, f = 107.906. Structure annealed in 60 s, f = 110.335. Structure annealed in 54 s, f = 102.867. Structure annealed in 60 s, f = 89.9679. Structure annealed in 63 s, f = 189.080. Structure annealed in 61 s, f = 92.5606. Structure annealed in 62 s, f = 116.844. Structure annealed in 62 s, f = 102.312. Structure annealed in 61 s, f = 100.650. Structure annealed in 72 s, f = 92.9306. Structure annealed in 71 s, f = 183.285. Structure annealed in 55 s, f = 110.270. Structure annealed in 51 s, f = 125.290. Structure annealed in 53 s, f = 150.330. Structure annealed in 63 s, f = 110.201. Structure annealed in 51 s, f = 137.618. Structure annealed in 63 s, f = 137.078. 100 structures finished in 695 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 74.24 9 0.1054 1.34 56 49.0 0.49 48 6.6899 37.88 2 84.09 10 0.1143 1.33 61 54.5 0.53 48 6.5021 31.41 3 85.59 13 0.1154 1.66 40 44.4 0.49 43 7.8379 48.02 4 86.49 10 0.1146 1.33 54 53.7 0.52 60 7.1296 29.02 5 86.70 11 0.1162 1.34 57 51.7 0.44 58 6.9074 28.65 6 88.59 12 0.1138 1.41 71 61.2 1.03 61 6.9568 34.60 7 89.97 19 0.1200 1.51 49 46.9 0.44 54 7.3910 43.89 8 89.99 14 0.1173 1.56 48 48.2 0.45 57 7.9244 40.08 9 92.30 14 0.1163 1.62 74 58.2 0.51 63 7.6251 30.21 10 92.56 16 0.1189 1.51 68 53.5 0.57 63 7.2229 28.27 11 92.78 17 0.1203 1.47 67 54.3 0.58 56 6.9909 27.50 12 92.93 19 0.1232 1.56 59 48.9 0.53 46 6.9089 43.39 13 93.52 15 0.1163 1.77 80 64.7 0.75 59 7.1637 27.84 14 93.61 11 0.1185 1.76 80 57.8 0.64 54 6.8644 29.25 15 95.45 17 0.1170 1.40 63 58.2 0.59 63 7.8917 31.12 16 96.86 13 0.1221 1.76 74 58.8 0.46 69 7.1544 25.62 17 98.02 15 0.1216 1.86 55 53.1 0.38 49 8.6637 63.09 18 99.27 17 0.1200 1.25 71 58.2 0.47 72 8.3274 36.80 19 99.48 20 0.1208 1.32 84 64.7 0.65 49 7.2016 46.49 20 99.76 16 0.1233 1.75 74 62.6 0.43 59 7.5963 37.77 Ave 91.61 14 0.1178 1.53 64 55.1 0.55 57 7.3475 36.04 +/- 6.09 3 0.0040 0.18 12 5.7 0.14 8 0.5434 9.12 Min 74.24 9 0.1054 1.25 40 44.4 0.38 43 6.5021 25.62 Max 99.76 20 0.1233 1.86 84 64.7 1.03 72 8.6637 63.09 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: 744 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle2.upl" read, 1373 upper limits, 2263 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2188 upper limits added, 6/17 at lower/upper bound, average 3.96 A. 431 duplicate distance constraints deleted. 479 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1278 upper limits, 1494 assignments. Distance bounds: -2.99 A: 53 4.1% 3.00-3.99 A: 620 48.5% 4.00-4.99 A: 525 41.1% 5.00-5.99 A: 79 6.2% 6.00- A: 0 0.0% All: 1278 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, 1278 upper limits, 1494 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 183.384. Structure annealed in 63 s, f = 224.552. Structure annealed in 61 s, f = 125.942. Structure annealed in 60 s, f = 153.688. Structure annealed in 59 s, f = 202.519. Structure annealed in 62 s, f = 209.365. Structure annealed in 61 s, f = 154.838. Structure annealed in 61 s, f = 164.082. Structure annealed in 60 s, f = 133.236. Structure annealed in 57 s, f = 150.647. Structure annealed in 60 s, f = 201.818. Structure annealed in 60 s, f = 234.924. Structure annealed in 53 s, f = 161.621. Structure annealed in 60 s, f = 140.759. Structure annealed in 60 s, f = 119.636. Structure annealed in 60 s, f = 136.828. Structure annealed in 58 s, f = 124.897. Structure annealed in 60 s, f = 176.718. Structure annealed in 59 s, f = 126.602. Structure annealed in 56 s, f = 131.985. Structure annealed in 56 s, f = 259.859. Structure annealed in 61 s, f = 205.658. Structure annealed in 58 s, f = 184.609. Structure annealed in 62 s, f = 214.754. Structure annealed in 63 s, f = 174.658. Structure annealed in 62 s, f = 187.297. Structure annealed in 58 s, f = 157.560. Structure annealed in 60 s, f = 143.523. Structure annealed in 61 s, f = 177.681. Structure annealed in 52 s, f = 204.623. Structure annealed in 59 s, f = 173.041. Structure annealed in 58 s, f = 150.127. Structure annealed in 61 s, f = 255.482. Structure annealed in 61 s, f = 181.062. Structure annealed in 60 s, f = 169.713. Structure annealed in 61 s, f = 226.688. Structure annealed in 60 s, f = 121.705. Structure annealed in 58 s, f = 172.253. Structure annealed in 49 s, f = 127.179. Structure annealed in 60 s, f = 175.321. Structure annealed in 60 s, f = 175.759. Structure annealed in 59 s, f = 179.720. Structure annealed in 61 s, f = 138.819. Structure annealed in 59 s, f = 101.149. Structure annealed in 60 s, f = 133.397. Structure annealed in 63 s, f = 212.689. Structure annealed in 62 s, f = 155.138. Structure annealed in 48 s, f = 157.955. Structure annealed in 59 s, f = 150.164. Structure annealed in 65 s, f = 149.692. Structure annealed in 59 s, f = 128.702. Structure annealed in 49 s, f = 174.646. Structure annealed in 60 s, f = 193.070. Structure annealed in 58 s, f = 191.391. Structure annealed in 63 s, f = 154.560. Structure annealed in 62 s, f = 175.491. Structure annealed in 59 s, f = 184.574. Structure annealed in 61 s, f = 235.066. Structure annealed in 60 s, f = 130.049. Structure annealed in 61 s, f = 227.860. Structure annealed in 69 s, f = 138.122. Structure annealed in 58 s, f = 152.431. Structure annealed in 60 s, f = 158.882. Structure annealed in 59 s, f = 137.915. Structure annealed in 65 s, f = 103.419. Structure annealed in 47 s, f = 142.661. Structure annealed in 47 s, f = 201.196. Structure annealed in 62 s, f = 223.336. Structure annealed in 59 s, f = 177.636. Structure annealed in 61 s, f = 169.388. Structure annealed in 58 s, f = 168.722. Structure annealed in 61 s, f = 188.629. Structure annealed in 61 s, f = 122.121. Structure annealed in 70 s, f = 125.716. Structure annealed in 71 s, f = 181.538. Structure annealed in 49 s, f = 128.136. Structure annealed in 59 s, f = 157.342. Structure annealed in 59 s, f = 150.440. Structure annealed in 60 s, f = 202.062. Structure annealed in 58 s, f = 117.241. Structure annealed in 61 s, f = 126.855. Structure annealed in 65 s, f = 392.379. Structure annealed in 48 s, f = 120.831. Structure annealed in 75 s, f = 138.719. Structure annealed in 73 s, f = 184.820. Structure annealed in 60 s, f = 201.916. Structure annealed in 61 s, f = 154.072. Structure annealed in 57 s, f = 134.515. Structure annealed in 58 s, f = 187.311. Structure annealed in 60 s, f = 144.723. Structure annealed in 59 s, f = 175.861. Structure annealed in 49 s, f = 184.582. Structure annealed in 73 s, f = 164.336. Structure annealed in 70 s, f = 158.075. Structure annealed in 50 s, f = 198.198. Structure annealed in 62 s, f = 156.903. Structure annealed in 61 s, f = 107.688. Structure annealed in 60 s, f = 160.942. Structure annealed in 60 s, f = 153.773. Structure annealed in 51 s, f = 194.985. 100 structures finished in 689 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 101.15 46 0.1492 1.96 80 64.0 0.86 49 7.7863 34.60 2 103.42 40 0.1506 2.14 88 64.1 0.67 58 8.1469 32.94 3 107.69 43 0.1538 1.94 86 66.6 0.62 53 8.3163 40.93 4 117.24 62 0.1680 1.53 85 70.7 0.90 64 7.8764 31.97 5 119.64 58 0.1630 1.87 104 73.1 0.67 54 8.0311 41.90 6 120.83 55 0.1696 1.78 107 69.6 0.48 66 8.2861 32.20 7 121.70 61 0.1657 2.20 110 78.8 0.78 51 8.4594 35.00 8 122.12 59 0.1631 1.71 94 71.4 0.68 60 9.0299 42.94 9 124.90 62 0.1672 1.50 116 79.7 0.69 67 8.5615 42.39 10 125.72 59 0.1723 1.94 97 71.9 0.57 62 8.3574 35.94 11 125.94 64 0.1678 2.10 99 76.2 0.54 66 9.1414 50.33 12 126.60 53 0.1637 2.20 117 78.8 0.79 50 8.6759 38.91 13 126.86 57 0.1743 2.01 98 71.1 0.61 55 8.4406 34.74 14 127.18 48 0.1632 2.07 112 78.7 0.92 62 9.6005 54.18 15 128.13 55 0.1674 2.09 95 71.3 0.60 66 9.6254 48.97 16 128.70 66 0.1710 1.98 118 79.3 0.55 70 9.0492 32.52 17 130.05 59 0.1691 1.65 124 84.0 0.62 73 8.5434 39.37 18 131.99 62 0.1647 1.82 121 83.5 0.72 69 9.6156 41.67 19 133.24 67 0.1765 2.29 106 75.7 0.64 60 8.7765 38.72 20 133.40 60 0.1729 1.60 131 85.9 0.64 53 7.7237 42.39 Ave 122.82 57 0.1656 1.92 104 74.7 0.68 60 8.6022 39.63 +/- 8.98 7 0.0071 0.22 14 6.2 0.12 7 0.5732 6.10 Min 101.15 40 0.1492 1.50 80 64.0 0.48 49 7.7237 31.97 Max 133.40 67 0.1765 2.29 131 85.9 0.92 73 9.6254 54.18 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: 733 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle3.upl" read, 1278 upper limits, 1494 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2188 upper limits added, 5/65 at lower/upper bound, average 4.09 A. 451 duplicate distance constraints deleted. 478 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1259 upper limits, 1453 assignments. Distance bounds: -2.99 A: 39 3.1% 3.00-3.99 A: 479 38.0% 4.00-4.99 A: 555 44.1% 5.00-5.99 A: 186 14.8% 6.00- A: 0 0.0% All: 1259 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, 1259 upper limits, 1453 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 49 s, f = 145.417. Structure annealed in 57 s, f = 44.4974. Structure annealed in 61 s, f = 84.7950. Structure annealed in 58 s, f = 100.034. Structure annealed in 58 s, f = 70.6606. Structure annealed in 57 s, f = 46.3552. Structure annealed in 56 s, f = 95.3587. Structure annealed in 59 s, f = 88.7452. Structure annealed in 58 s, f = 79.0827. Structure annealed in 46 s, f = 32.3716. Structure annealed in 57 s, f = 55.8200. Structure annealed in 56 s, f = 49.1644. Structure annealed in 58 s, f = 100.478. Structure annealed in 57 s, f = 40.4619. Structure annealed in 56 s, f = 67.4130. Structure annealed in 57 s, f = 79.6398. Structure annealed in 56 s, f = 64.2827. Structure annealed in 59 s, f = 120.306. Structure annealed in 46 s, f = 73.1217. Structure annealed in 48 s, f = 77.0789. Structure annealed in 56 s, f = 45.2592. Structure annealed in 59 s, f = 99.1269. Structure annealed in 57 s, f = 94.5530. Structure annealed in 56 s, f = 60.2448. Structure annealed in 60 s, f = 81.2837. Structure annealed in 56 s, f = 46.7867. Structure annealed in 58 s, f = 65.1738. Structure annealed in 57 s, f = 76.9164. Structure annealed in 56 s, f = 66.8731. Structure annealed in 60 s, f = 128.264. Structure annealed in 57 s, f = 105.153. Structure annealed in 59 s, f = 95.7597. Structure annealed in 58 s, f = 81.4060. Structure annealed in 57 s, f = 55.7760. Structure annealed in 57 s, f = 46.9135. Structure annealed in 57 s, f = 90.6823. Structure annealed in 49 s, f = 146.172. Structure annealed in 47 s, f = 70.6460. Structure annealed in 57 s, f = 69.0405. Structure annealed in 58 s, f = 56.7557. Structure annealed in 61 s, f = 108.508. Structure annealed in 60 s, f = 83.6188. Structure annealed in 57 s, f = 45.6767. Structure annealed in 55 s, f = 83.1852. Structure annealed in 58 s, f = 94.8251. Structure annealed in 57 s, f = 57.5866. Structure annealed in 57 s, f = 92.6703. Structure annealed in 48 s, f = 89.0819. Structure annealed in 48 s, f = 56.6210. Structure annealed in 59 s, f = 97.6857. Structure annealed in 56 s, f = 60.8466. Structure annealed in 60 s, f = 114.311. Structure annealed in 58 s, f = 83.5435. Structure annealed in 66 s, f = 97.6762. Structure annealed in 60 s, f = 154.510. Structure annealed in 65 s, f = 97.1707. Structure annealed in 58 s, f = 96.1685. Structure annealed in 58 s, f = 74.8774. Structure annealed in 56 s, f = 79.6628. Structure annealed in 57 s, f = 55.5986. Structure annealed in 60 s, f = 103.152. Structure annealed in 57 s, f = 113.778. Structure annealed in 66 s, f = 68.6771. Structure annealed in 69 s, f = 96.4115. Structure annealed in 47 s, f = 71.2909. Structure annealed in 47 s, f = 54.0878. Structure annealed in 57 s, f = 74.7330. Structure annealed in 58 s, f = 65.9045. Structure annealed in 58 s, f = 103.662. Structure annealed in 57 s, f = 38.6047. Structure annealed in 57 s, f = 86.1009. Structure annealed in 58 s, f = 55.1860. Structure annealed in 68 s, f = 67.8437. Structure annealed in 71 s, f = 70.8107. Structure annealed in 58 s, f = 118.842. Structure annealed in 57 s, f = 65.2907. Structure annealed in 57 s, f = 64.4555. Structure annealed in 57 s, f = 79.9105. Structure annealed in 59 s, f = 125.336. Structure annealed in 58 s, f = 92.9197. Structure annealed in 49 s, f = 132.783. Structure annealed in 48 s, f = 106.105. Structure annealed in 72 s, f = 124.680. Structure annealed in 70 s, f = 33.9987. Structure annealed in 56 s, f = 81.4291. Structure annealed in 59 s, f = 89.0529. Structure annealed in 58 s, f = 56.1784. Structure annealed in 57 s, f = 101.993. Structure annealed in 59 s, f = 110.048. Structure annealed in 59 s, f = 65.3689. Structure annealed in 71 s, f = 107.350. Structure annealed in 57 s, f = 134.218. Structure annealed in 46 s, f = 49.2158. Structure annealed in 47 s, f = 50.8322. Structure annealed in 71 s, f = 73.0731. Structure annealed in 57 s, f = 96.3728. Structure annealed in 60 s, f = 68.2125. Structure annealed in 57 s, f = 134.059. Structure annealed in 56 s, f = 47.2845. Structure annealed in 54 s, f = 66.8457. 100 structures finished in 673 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 32.37 34 0.0740 1.40 45 36.8 0.49 37 4.9365 27.90 2 34.00 33 0.0766 1.20 35 35.6 0.42 30 5.5744 31.24 3 38.60 34 0.0817 1.26 45 40.3 0.58 36 5.6407 23.79 4 40.46 45 0.0796 1.19 53 41.4 0.51 36 6.3281 33.18 5 44.50 43 0.0863 1.53 48 40.5 0.62 32 6.4849 33.13 6 45.26 43 0.0887 1.39 57 45.4 0.62 37 5.6693 24.05 7 45.68 42 0.0903 1.20 55 44.3 0.70 29 5.8044 29.23 8 46.36 45 0.0955 1.49 45 41.7 0.49 34 6.0135 32.87 9 46.79 37 0.0908 1.74 51 42.3 0.55 40 6.4925 34.91 10 46.91 52 0.0910 1.24 60 47.9 0.49 46 5.8649 27.36 11 47.28 50 0.0955 1.46 54 47.3 0.52 44 5.6597 23.20 12 49.16 43 0.0954 1.52 55 42.3 0.55 34 6.4200 30.90 13 49.22 37 0.0937 1.60 61 43.5 0.67 39 5.7468 28.69 14 50.83 52 0.0950 1.69 56 53.6 0.57 48 6.0097 28.16 15 54.09 46 0.0970 1.47 72 49.9 0.64 40 6.1080 30.17 16 55.19 46 0.0923 1.54 69 52.5 0.78 38 6.7642 39.15 17 55.60 48 0.1010 1.43 67 51.5 0.89 48 5.9064 29.45 18 55.78 62 0.1090 1.85 49 48.0 0.56 50 6.0438 28.12 19 55.82 55 0.1080 1.59 53 44.1 0.48 42 6.3538 28.19 20 56.18 55 0.0999 1.48 75 57.4 0.60 48 6.1782 27.35 Ave 47.50 45 0.0921 1.47 55 45.3 0.59 39 6.0000 29.55 +/- 6.92 8 0.0090 0.18 10 5.5 0.11 6 0.4070 3.78 Min 32.37 33 0.0740 1.19 35 35.6 0.42 29 4.9365 23.20 Max 56.18 62 0.1090 1.85 75 57.4 0.89 50 6.7642 39.15 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: 718 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle4.upl" read, 1259 upper limits, 1453 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2137 upper limits added, 3/88 at lower/upper bound, average 4.11 A. 454 duplicate distance constraints deleted. 477 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1206 upper limits, 1352 assignments. Distance bounds: -2.99 A: 38 3.2% 3.00-3.99 A: 460 38.1% 4.00-4.99 A: 495 41.0% 5.00-5.99 A: 213 17.7% 6.00- A: 0 0.0% All: 1206 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, 1206 upper limits, 1352 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 44 s, f = 48.8130. Structure annealed in 53 s, f = 34.8383. Structure annealed in 53 s, f = 63.6897. Structure annealed in 57 s, f = 53.1107. Structure annealed in 56 s, f = 18.1214. Structure annealed in 54 s, f = 32.2908. Structure annealed in 55 s, f = 14.8179. Structure annealed in 55 s, f = 34.6278. Structure annealed in 56 s, f = 57.2510. Structure annealed in 44 s, f = 34.5823. Structure annealed in 54 s, f = 24.8520. Structure annealed in 55 s, f = 30.6103. Structure annealed in 54 s, f = 14.5711. Structure annealed in 56 s, f = 49.6942. Structure annealed in 57 s, f = 39.8539. Structure annealed in 54 s, f = 21.1176. Structure annealed in 54 s, f = 22.8558. Structure annealed in 56 s, f = 23.4982. Structure annealed in 46 s, f = 26.7325. Structure annealed in 45 s, f = 27.0021. Structure annealed in 56 s, f = 23.7479. Structure annealed in 56 s, f = 41.4462. Structure annealed in 55 s, f = 40.3577. Structure annealed in 56 s, f = 96.2205. Structure annealed in 55 s, f = 31.9409. Structure annealed in 57 s, f = 80.1149. Structure annealed in 53 s, f = 22.9029. Structure annealed in 55 s, f = 28.1777. Structure annealed in 56 s, f = 27.7627. Structure annealed in 56 s, f = 70.1150. Structure annealed in 54 s, f = 33.8616. Structure annealed in 55 s, f = 33.5309. Structure annealed in 55 s, f = 60.8730. Structure annealed in 53 s, f = 32.0089. Structure annealed in 55 s, f = 39.0363. Structure annealed in 55 s, f = 64.1346. Structure annealed in 45 s, f = 51.1993. Structure annealed in 47 s, f = 45.0545. Structure annealed in 55 s, f = 52.7052. Structure annealed in 53 s, f = 14.8108. Structure annealed in 57 s, f = 43.3557. Structure annealed in 56 s, f = 43.7843. Structure annealed in 59 s, f = 112.992. Structure annealed in 60 s, f = 42.0543. Structure annealed in 55 s, f = 54.6976. Structure annealed in 57 s, f = 46.9129. Structure annealed in 46 s, f = 32.1755. Structure annealed in 46 s, f = 44.8603. Structure annealed in 54 s, f = 30.7170. Structure annealed in 54 s, f = 30.3510. Structure annealed in 57 s, f = 44.6221. Structure annealed in 55 s, f = 60.8519. Structure annealed in 56 s, f = 22.5366. Structure annealed in 65 s, f = 63.0037. Structure annealed in 56 s, f = 32.7130. Structure annealed in 64 s, f = 23.0399. Structure annealed in 56 s, f = 91.7341. Structure annealed in 56 s, f = 52.3059. Structure annealed in 56 s, f = 48.8637. Structure annealed in 57 s, f = 40.5282. Structure annealed in 56 s, f = 19.8963. Structure annealed in 56 s, f = 43.3177. Structure annealed in 69 s, f = 89.4385. Structure annealed in 66 s, f = 13.4274. Structure annealed in 46 s, f = 25.0818. Structure annealed in 45 s, f = 42.2067. Structure annealed in 57 s, f = 50.4573. Structure annealed in 54 s, f = 32.9905. Structure annealed in 54 s, f = 28.8218. Structure annealed in 56 s, f = 33.4875. Structure annealed in 53 s, f = 22.2784. Structure annealed in 55 s, f = 25.6064. Structure annealed in 68 s, f = 53.6854. Structure annealed in 69 s, f = 35.4532. Structure annealed in 53 s, f = 40.4789. Structure annealed in 54 s, f = 45.8393. Structure annealed in 55 s, f = 27.4497. Structure annealed in 56 s, f = 44.8528. Structure annealed in 57 s, f = 92.4063. Structure annealed in 56 s, f = 68.9745. Structure annealed in 45 s, f = 19.2527. Structure annealed in 46 s, f = 33.6611. Structure annealed in 68 s, f = 96.2689. Structure annealed in 69 s, f = 56.2453. Structure annealed in 55 s, f = 42.4365. Structure annealed in 54 s, f = 78.3172. Structure annealed in 54 s, f = 27.3809. Structure annealed in 56 s, f = 36.6132. Structure annealed in 57 s, f = 47.4522. Structure annealed in 56 s, f = 43.2572. Structure annealed in 46 s, f = 24.6633. Structure annealed in 46 s, f = 68.2876. Structure annealed in 55 s, f = 25.3072. Structure annealed in 54 s, f = 103.449. Structure annealed in 53 s, f = 35.3558. Structure annealed in 69 s, f = 31.3127. Structure annealed in 54 s, f = 36.3931. Structure annealed in 67 s, f = 48.7472. Structure annealed in 55 s, f = 46.2059. Structure annealed in 53 s, f = 30.6578. 100 structures finished in 646 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 13.43 56 0.0464 0.68 19 22.8 0.42 17 3.0275 17.55 2 14.57 52 0.0483 0.94 20 22.2 0.37 14 3.3496 18.12 3 14.81 57 0.0480 0.71 20 26.1 0.33 21 3.2605 21.19 4 14.82 43 0.0422 0.80 27 25.5 0.40 18 3.5286 19.46 5 18.12 75 0.0555 1.02 19 27.6 0.42 20 3.6358 19.92 6 19.25 72 0.0568 0.92 31 27.6 0.44 23 3.8212 20.02 7 19.90 63 0.0671 1.47 19 24.2 0.46 19 3.3526 17.11 8 21.12 78 0.0601 0.86 27 29.6 0.40 28 4.0992 23.37 9 22.28 88 0.0605 0.78 32 31.5 0.50 30 4.2458 20.86 10 22.54 73 0.0603 0.84 26 29.7 0.37 33 4.7109 24.98 11 22.86 75 0.0638 1.20 20 27.3 0.40 33 4.7164 23.37 12 22.90 80 0.0632 0.79 29 26.7 0.36 26 4.6299 23.80 13 23.04 79 0.0611 0.86 34 31.4 0.49 30 4.1432 19.11 14 23.50 75 0.0663 1.33 19 26.2 0.47 33 4.8368 26.18 15 23.75 75 0.0628 0.83 34 32.0 0.44 32 4.4533 25.20 16 24.66 84 0.0638 1.01 32 31.8 0.51 34 4.6796 22.62 17 24.85 83 0.0695 0.94 27 28.2 0.50 35 4.4540 20.01 18 25.08 78 0.0618 1.08 45 36.0 0.45 31 4.2854 23.18 19 25.31 55 0.0639 1.14 27 28.7 0.37 35 5.4263 27.79 20 25.61 69 0.0657 0.84 29 28.7 0.46 29 5.0186 25.65 Ave 21.12 71 0.0594 0.95 27 28.2 0.43 27 4.1838 21.97 +/- 3.88 12 0.0074 0.20 7 3.3 0.05 7 0.6434 3.00 Min 13.43 43 0.0422 0.68 19 22.2 0.33 14 3.0275 17.11 Max 25.61 88 0.0695 1.47 45 36.0 0.51 35 5.4263 27.79 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: 690 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle5.upl" read, 1206 upper limits, 1352 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2109 upper limits added, 3/105 at lower/upper bound, average 4.11 A. 463 duplicate distance constraints deleted. 471 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1175 upper limits, 1286 assignments. Distance bounds: -2.99 A: 40 3.4% 3.00-3.99 A: 448 38.1% 4.00-4.99 A: 470 40.0% 5.00-5.99 A: 217 18.5% 6.00- A: 0 0.0% All: 1175 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, 1175 upper limits, 1286 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 41.3482. Structure annealed in 54 s, f = 25.1722. Structure annealed in 53 s, f = 40.3841. Structure annealed in 54 s, f = 57.4064. Structure annealed in 54 s, f = 14.9043. Structure annealed in 53 s, f = 57.7287. Structure annealed in 55 s, f = 14.5329. Structure annealed in 54 s, f = 15.1782. Structure annealed in 45 s, f = 36.4868. Structure annealed in 45 s, f = 8.34051. Structure annealed in 54 s, f = 14.0564. Structure annealed in 54 s, f = 23.5091. Structure annealed in 57 s, f = 30.0506. Structure annealed in 55 s, f = 88.6488. Structure annealed in 52 s, f = 10.8370. Structure annealed in 54 s, f = 41.2039. Structure annealed in 52 s, f = 18.0076. Structure annealed in 54 s, f = 27.0917. Structure annealed in 44 s, f = 14.8312. Structure annealed in 44 s, f = 16.3231. Structure annealed in 55 s, f = 39.2422. Structure annealed in 56 s, f = 54.3521. Structure annealed in 53 s, f = 14.5311. Structure annealed in 53 s, f = 19.1622. Structure annealed in 54 s, f = 9.14725. Structure annealed in 54 s, f = 16.2783. Structure annealed in 54 s, f = 36.7606. Structure annealed in 54 s, f = 35.3111. Structure annealed in 54 s, f = 8.67128. Structure annealed in 56 s, f = 70.6550. Structure annealed in 52 s, f = 13.8541. Structure annealed in 56 s, f = 54.7862. Structure annealed in 53 s, f = 22.9713. Structure annealed in 56 s, f = 49.0582. Structure annealed in 57 s, f = 40.1865. Structure annealed in 53 s, f = 9.95522. Structure annealed in 45 s, f = 61.3372. Structure annealed in 46 s, f = 43.9408. Structure annealed in 55 s, f = 25.8371. Structure annealed in 54 s, f = 15.0690. Structure annealed in 54 s, f = 16.7264. Structure annealed in 54 s, f = 58.6880. Structure annealed in 61 s, f = 28.1307. Structure annealed in 56 s, f = 52.6635. Structure annealed in 55 s, f = 10.2153. Structure annealed in 62 s, f = 58.8225. Structure annealed in 56 s, f = 46.1985. Structure annealed in 44 s, f = 20.6270. Structure annealed in 43 s, f = 20.9431. Structure annealed in 54 s, f = 47.0328. Structure annealed in 55 s, f = 31.6216. Structure annealed in 54 s, f = 14.2721. Structure annealed in 54 s, f = 20.4470. Structure annealed in 54 s, f = 30.0172. Structure annealed in 65 s, f = 40.8589. Structure annealed in 65 s, f = 31.5657. Structure annealed in 56 s, f = 35.5512. Structure annealed in 55 s, f = 27.8861. Structure annealed in 56 s, f = 21.1604. Structure annealed in 56 s, f = 37.1851. Structure annealed in 54 s, f = 37.1919. Structure annealed in 53 s, f = 21.5887. Structure annealed in 67 s, f = 50.4188. Structure annealed in 67 s, f = 34.8081. Structure annealed in 43 s, f = 13.8148. Structure annealed in 45 s, f = 38.8521. Structure annealed in 54 s, f = 57.0900. Structure annealed in 53 s, f = 15.1195. Structure annealed in 55 s, f = 41.0239. Structure annealed in 54 s, f = 11.0667. Structure annealed in 56 s, f = 43.3740. Structure annealed in 55 s, f = 23.5580. Structure annealed in 70 s, f = 8.83418. Structure annealed in 67 s, f = 18.5116. Structure annealed in 53 s, f = 23.4354. Structure annealed in 55 s, f = 18.3708. Structure annealed in 55 s, f = 49.4871. Structure annealed in 54 s, f = 39.7625. Structure annealed in 56 s, f = 63.9437. Structure annealed in 55 s, f = 74.6694. Structure annealed in 45 s, f = 13.1243. Structure annealed in 44 s, f = 30.5309. Structure annealed in 68 s, f = 47.8268. Structure annealed in 52 s, f = 11.8474. Structure annealed in 55 s, f = 56.5116. Structure annealed in 70 s, f = 54.2675. Structure annealed in 54 s, f = 25.8049. Structure annealed in 53 s, f = 11.6503. Structure annealed in 55 s, f = 69.1793. Structure annealed in 54 s, f = 15.7702. Structure annealed in 45 s, f = 13.9887. Structure annealed in 44 s, f = 9.98590. Structure annealed in 52 s, f = 12.8166. Structure annealed in 53 s, f = 16.0660. Structure annealed in 54 s, f = 41.3253. Structure annealed in 54 s, f = 25.7143. Structure annealed in 54 s, f = 18.8871. Structure annealed in 55 s, f = 85.8209. Structure annealed in 69 s, f = 61.9006. Structure annealed in 65 s, f = 34.9098. 100 structures finished in 636 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.34 47 0.0384 0.68 11 16.9 0.49 9 2.0230 10.50 2 8.67 45 0.0360 0.60 12 15.6 0.46 12 2.7188 15.75 3 8.83 50 0.0362 0.66 14 19.7 0.31 11 2.3379 13.64 4 9.15 51 0.0330 0.56 6 18.3 0.42 15 3.1567 18.60 5 9.96 38 0.0400 0.68 14 15.5 0.31 11 3.0300 20.62 6 9.99 35 0.0384 0.97 14 17.2 0.40 14 3.1917 17.16 7 10.22 51 0.0337 0.44 18 22.1 0.32 15 3.0606 19.25 8 10.84 46 0.0337 0.58 21 23.6 0.44 15 2.7083 16.42 9 11.07 35 0.0408 0.85 16 17.0 0.33 10 3.3880 23.98 10 11.65 40 0.0404 0.83 15 18.7 0.38 14 3.4666 16.78 11 11.85 51 0.0419 0.61 17 21.3 0.32 21 3.1929 15.69 12 12.82 59 0.0494 0.87 18 17.6 0.35 15 3.1818 16.90 13 13.12 51 0.0432 0.73 16 18.2 0.44 14 3.7947 25.60 14 13.81 52 0.0477 0.78 23 20.2 0.45 16 3.5716 24.24 15 13.85 52 0.0469 0.88 17 17.9 0.35 19 3.9282 23.89 16 13.99 58 0.0524 1.03 19 18.5 0.32 12 3.3890 19.25 17 14.06 44 0.0539 0.90 10 19.6 0.28 16 3.4436 18.62 18 14.27 55 0.0488 1.03 21 21.9 0.57 16 3.0117 17.40 19 14.53 64 0.0472 0.72 21 20.4 0.42 20 3.7751 20.21 20 14.53 51 0.0545 1.08 21 20.0 0.49 15 3.1492 18.82 Ave 11.78 49 0.0428 0.77 16 19.0 0.39 15 3.1760 18.67 +/- 2.12 8 0.0067 0.17 4 2.1 0.07 3 0.4601 3.65 Min 8.34 35 0.0330 0.44 6 15.5 0.28 9 2.0230 10.50 Max 14.53 64 0.0545 1.08 23 23.6 0.57 21 3.9282 25.60 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: 679 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.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. 1736 of 1736 peaks, 1736 of 1736 assignments selected. Volume of 1736 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1736 peaks. Distance bounds: -2.99 A: 194 11.2% 3.00-3.99 A: 752 43.3% 4.00-4.99 A: 705 40.6% 5.00-5.99 A: 82 4.7% 6.00- A: 0 0.0% All: 1736 100.0% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 330 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 330. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 334. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 335. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 336. *** WARNING: Inconsistent heavy atom assignment for peak 1543. *** WARNING: Assignment of peak 1897 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1897. *** WARNING: Inconsistent heavy atom assignment for peak 2444. *** WARNING: Inconsistent heavy atom assignment for peak 2445. *** WARNING: Inconsistent heavy atom assignment for peak 2446. *** WARNING: Inconsistent heavy atom assignment for peak 2447. *** WARNING: Inconsistent heavy atom assignment for peak 2448. *** WARNING: Inconsistent heavy atom assignment for peak 2449. *** WARNING: Inconsistent heavy atom assignment for peak 2450. Peak list "c13no.peaks" read, 2174 peaks, 1175 assignments. 2174 of 3910 peaks, 2174 of 3910 assignments selected. Volume of 2174 peaks set. Calibration constant for peak list 2: 1.02E+07 Upper limit set for 2174 peaks. Distance bounds: -2.99 A: 345 15.9% 3.00-3.99 A: 873 40.2% 4.00-4.99 A: 812 37.4% 5.00-5.99 A: 143 6.6% 6.00- A: 0 0.0% All: 2174 100.0% 3910 of 3910 peaks, 3910 of 3910 assignments selected. 0 of 3910 peaks, 0 of 3910 assignments selected. Assignment of 3910 peaks deleted. 3910 of 3910 peaks, 3910 of 3910 assignments selected. Distance constraint file "cycle6.upl" read, 1175 upper limits, 1286 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1736 of 3910 peaks, 2266 of 5521 assignments selected. Peak list "n15no-cycle7.peaks" written, 1736 peaks, 1611 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1736 peaks, 1100 assignments. 2174 of 3910 peaks, 3255 of 5521 assignments selected. Peak list "c13no-cycle7.peaks" written, 2174 peaks, 2471 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2174 peaks, 1175 assignments. 2078 upper limits added, 3/105 at lower/upper bound, average 4.11 A. 461 duplicate distance constraints deleted. 139 ambiguous distance constraints replaced by 245 unambiguous ones. 541 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1182 upper limits, 1182 assignments. Distance bounds: -2.99 A: 32 2.7% 3.00-3.99 A: 438 37.1% 4.00-4.99 A: 461 39.0% 5.00-5.99 A: 251 21.2% 6.00- A: 0 0.0% All: 1182 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, 1182 upper limits, 1182 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 71.8836. Structure annealed in 56 s, f = 68.6130. Structure annealed in 56 s, f = 51.8827. Structure annealed in 55 s, f = 43.2550. Structure annealed in 53 s, f = 16.5339. Structure annealed in 53 s, f = 15.8696. Structure annealed in 53 s, f = 8.74224. Structure annealed in 53 s, f = 13.0785. Structure annealed in 48 s, f = 16.2599. Structure annealed in 52 s, f = 22.7325. Structure annealed in 48 s, f = 46.6485. Structure annealed in 52 s, f = 9.96279. Structure annealed in 52 s, f = 66.6474. Structure annealed in 52 s, f = 12.9744. Structure annealed in 55 s, f = 29.8745. Structure annealed in 53 s, f = 26.9716. Structure annealed in 54 s, f = 23.2902. Structure annealed in 53 s, f = 16.5882. Structure annealed in 52 s, f = 8.22367. Structure annealed in 50 s, f = 14.5564. Structure annealed in 46 s, f = 13.0412. Structure annealed in 52 s, f = 20.1251. Structure annealed in 55 s, f = 9.76511. Structure annealed in 52 s, f = 10.0376. Structure annealed in 53 s, f = 15.5968. Structure annealed in 51 s, f = 26.4811. Structure annealed in 55 s, f = 30.2563. Structure annealed in 55 s, f = 91.9887. Structure annealed in 53 s, f = 10.5532. Structure annealed in 59 s, f = 67.3569. Structure annealed in 54 s, f = 11.4103. Structure annealed in 53 s, f = 11.0798. Structure annealed in 54 s, f = 14.3906. Structure annealed in 48 s, f = 76.8975. Structure annealed in 53 s, f = 13.2111. Structure annealed in 54 s, f = 56.5415. Structure annealed in 56 s, f = 11.4943. Structure annealed in 53 s, f = 16.0477. Structure annealed in 50 s, f = 79.9850. Structure annealed in 53 s, f = 42.5273. Structure annealed in 51 s, f = 9.17712. Structure annealed in 54 s, f = 12.4305. Structure annealed in 54 s, f = 40.4525. Structure annealed in 64 s, f = 19.2980. Structure annealed in 53 s, f = 14.1353. Structure annealed in 53 s, f = 13.4765. Structure annealed in 49 s, f = 16.2487. Structure annealed in 61 s, f = 22.7119. Structure annealed in 48 s, f = 78.8390. Structure annealed in 55 s, f = 63.6816. Structure annealed in 55 s, f = 37.4623. Structure annealed in 56 s, f = 50.8816. Structure annealed in 55 s, f = 47.6958. Structure annealed in 54 s, f = 10.7667. Structure annealed in 52 s, f = 21.8457. Structure annealed in 65 s, f = 24.9418. Structure annealed in 66 s, f = 42.3220. Structure annealed in 47 s, f = 16.4499. Structure annealed in 53 s, f = 68.3097. Structure annealed in 55 s, f = 54.5800. Structure annealed in 53 s, f = 9.21608. Structure annealed in 56 s, f = 65.3906. Structure annealed in 53 s, f = 20.2393. Structure annealed in 53 s, f = 10.5489. Structure annealed in 70 s, f = 61.3065. Structure annealed in 47 s, f = 12.0108. Structure annealed in 67 s, f = 14.9459. Structure annealed in 53 s, f = 51.0974. Structure annealed in 53 s, f = 12.8576. Structure annealed in 52 s, f = 13.8868. Structure annealed in 54 s, f = 35.5736. Structure annealed in 54 s, f = 52.9021. Structure annealed in 55 s, f = 46.1731. Structure annealed in 55 s, f = 38.0032. Structure annealed in 46 s, f = 12.9501. Structure annealed in 68 s, f = 14.2502. Structure annealed in 69 s, f = 50.2491. Structure annealed in 53 s, f = 14.1333. Structure annealed in 55 s, f = 93.0658. Structure annealed in 54 s, f = 14.6233. Structure annealed in 52 s, f = 11.0839. Structure annealed in 54 s, f = 29.9045. Structure annealed in 53 s, f = 16.0313. Structure annealed in 44 s, f = 21.3681. Structure annealed in 46 s, f = 66.0265. Structure annealed in 52 s, f = 18.2639. Structure annealed in 54 s, f = 10.1574. Structure annealed in 54 s, f = 57.8141. Structure annealed in 70 s, f = 77.6004. Structure annealed in 53 s, f = 7.64215. Structure annealed in 54 s, f = 38.1769. Structure annealed in 54 s, f = 11.5083. Structure annealed in 65 s, f = 13.8655. Structure annealed in 53 s, f = 47.4164. Structure annealed in 54 s, f = 22.0570. Structure annealed in 52 s, f = 18.8258. Structure annealed in 53 s, f = 38.2196. Structure annealed in 55 s, f = 45.1431. Structure annealed in 45 s, f = 11.0169. Structure annealed in 51 s, f = 10.5430. 100 structures finished in 603 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.64 32 0.0357 0.51 15 12.6 0.37 6 2.6371 19.87 2 8.22 35 0.0398 0.57 14 13.7 0.33 8 2.5212 19.05 3 8.74 34 0.0396 0.75 10 14.9 0.32 9 2.8038 21.88 4 9.18 34 0.0377 0.59 11 14.5 0.33 16 3.2845 20.38 5 9.22 27 0.0418 0.83 10 13.9 0.33 11 2.9246 14.38 6 9.77 40 0.0414 0.80 16 16.5 0.37 10 2.8356 22.88 7 9.96 55 0.0423 1.01 12 16.9 0.37 13 2.7726 18.87 8 10.04 44 0.0490 1.34 10 16.4 0.33 9 2.3841 12.13 9 10.16 36 0.0446 0.74 15 14.6 0.33 9 3.0118 20.25 10 10.54 45 0.0437 0.92 14 16.1 0.33 17 3.0612 20.66 11 10.55 29 0.0432 0.82 10 15.2 0.27 15 3.5475 25.19 12 10.55 34 0.0385 0.75 18 17.4 0.33 15 3.1699 23.39 13 10.77 44 0.0426 0.70 15 17.9 0.38 13 3.1382 21.22 14 11.02 41 0.0442 0.81 15 17.7 0.40 16 3.2163 17.20 15 11.08 37 0.0450 0.78 16 16.6 0.32 15 3.0415 21.44 16 11.08 46 0.0491 1.02 22 17.7 0.33 10 2.3583 13.81 17 11.41 38 0.0442 0.58 17 16.5 0.37 14 3.0918 15.13 18 11.49 35 0.0424 0.87 17 18.9 0.44 17 3.1834 20.39 19 11.51 49 0.0456 0.75 17 18.6 0.38 22 3.1134 19.77 20 12.01 52 0.0508 1.19 14 20.0 0.32 15 2.6657 12.41 Ave 10.25 39 0.0431 0.82 14 16.3 0.35 13 2.9381 19.02 +/- 1.14 7 0.0037 0.20 3 1.9 0.03 4 0.3038 3.60 Min 7.64 27 0.0357 0.51 10 12.6 0.27 6 2.3583 12.13 Max 12.01 55 0.0508 1.34 22 20.0 0.44 22 3.5475 25.19 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: 647 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, 1182 upper limits, 1182 assignments. Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1736 peaks, 1100 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 29 PRO HB2 HB3 0.2077 20 -------------------- as input 42 ILE HG12 HG13 1.6206 20 ******************** swapped 48 PRO HG2 HG3 0.6901 20 -------------------- as input 48 PRO HD2 HD3 0.9641 20 -------------------- as input 86 ASN HB2 HB3 1.6368 20 -------------------- as input 104 ARG HG2 HG3 0.7993 20 -------------------- as input 138 LEU QD1 QD2 1.3232 20 ******************** swapped 7 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1464 chemical shifts. Macro file "finalstereo.cya" written, 7 stereospecific assignments. Number of modified constraints: 1179 Distance constraint file "final.upl" written, 1179 upper limits, 1179 assignments. Distance bounds: -2.99 A: 41 3.5% 3.00-3.99 A: 459 38.9% 4.00-4.99 A: 465 39.4% 5.00-5.99 A: 214 18.2% 6.00- A: 0 0.0% All: 1179 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 7 stereospecific assignments defined. Distance constraint file "final.upl" read, 1179 upper limits, 1179 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 50 s, f = 69.1465. Structure annealed in 55 s, f = 38.0277. Structure annealed in 54 s, f = 17.9468. Structure annealed in 55 s, f = 51.7451. Structure annealed in 58 s, f = 46.6865. Structure annealed in 55 s, f = 7.04348. Structure annealed in 55 s, f = 13.0248. Structure annealed in 53 s, f = 6.94062. Structure annealed in 54 s, f = 21.6195. Structure annealed in 50 s, f = 9.24773. Structure annealed in 56 s, f = 48.5091. Structure annealed in 54 s, f = 55.9948. Structure annealed in 57 s, f = 27.2891. Structure annealed in 55 s, f = 4.80959. Structure annealed in 54 s, f = 5.27394. Structure annealed in 54 s, f = 26.0462. Structure annealed in 55 s, f = 10.6121. Structure annealed in 53 s, f = 22.9456. Structure annealed in 47 s, f = 25.9477. Structure annealed in 45 s, f = 27.6459. Structure annealed in 57 s, f = 5.76685. Structure annealed in 54 s, f = 9.97174. Structure annealed in 55 s, f = 5.31829. Structure annealed in 55 s, f = 54.7466. Structure annealed in 56 s, f = 10.5290. Structure annealed in 58 s, f = 35.6455. Structure annealed in 55 s, f = 13.1249. Structure annealed in 57 s, f = 74.3357. Structure annealed in 53 s, f = 7.16301. Structure annealed in 56 s, f = 13.6379. Structure annealed in 53 s, f = 6.60855. Structure annealed in 54 s, f = 11.4682. Structure annealed in 56 s, f = 91.1310. Structure annealed in 54 s, f = 23.7192. Structure annealed in 47 s, f = 15.0241. Structure annealed in 54 s, f = 12.1982. Structure annealed in 56 s, f = 10.2887. Structure annealed in 46 s, f = 13.0568. Structure annealed in 56 s, f = 19.8388. Structure annealed in 53 s, f = 7.85081. Structure annealed in 55 s, f = 31.2344. Structure annealed in 54 s, f = 5.24659. Structure annealed in 54 s, f = 36.8007. Structure annealed in 55 s, f = 41.9168. Structure annealed in 54 s, f = 34.5899. Structure annealed in 59 s, f = 15.9390. Structure annealed in 45 s, f = 34.1810. Structure annealed in 54 s, f = 106.151. Structure annealed in 60 s, f = 9.45765. Structure annealed in 56 s, f = 30.4785. Structure annealed in 56 s, f = 9.79394. Structure annealed in 54 s, f = 5.03638. Structure annealed in 57 s, f = 64.7832. Structure annealed in 47 s, f = 23.5645. Structure annealed in 57 s, f = 25.4897. Structure annealed in 63 s, f = 26.5939. Structure annealed in 56 s, f = 23.9848. Structure annealed in 57 s, f = 44.8695. Structure annealed in 57 s, f = 17.5655. Structure annealed in 55 s, f = 9.30691. Structure annealed in 63 s, f = 12.8049. Structure annealed in 56 s, f = 12.8145. Structure annealed in 58 s, f = 49.3946. Structure annealed in 66 s, f = 19.6181. Structure annealed in 46 s, f = 6.18051. Structure annealed in 44 s, f = 7.15052. Structure annealed in 53 s, f = 21.0239. Structure annealed in 56 s, f = 41.7167. Structure annealed in 54 s, f = 6.76755. Structure annealed in 54 s, f = 12.0456. Structure annealed in 54 s, f = 5.63876. Structure annealed in 55 s, f = 12.4349. Structure annealed in 70 s, f = 8.77421. Structure annealed in 67 s, f = 6.09172. Structure annealed in 53 s, f = 5.83550. Structure annealed in 56 s, f = 44.4866. Structure annealed in 55 s, f = 5.89329. Structure annealed in 56 s, f = 86.0357. Structure annealed in 53 s, f = 9.19618. Structure annealed in 44 s, f = 9.42632. Structure annealed in 54 s, f = 10.1944. Structure annealed in 46 s, f = 5.44582. Structure annealed in 68 s, f = 13.4783. Structure annealed in 55 s, f = 49.5723. Structure annealed in 68 s, f = 6.51054. Structure annealed in 55 s, f = 6.32399. Structure annealed in 56 s, f = 30.4437. Structure annealed in 54 s, f = 32.4901. Structure annealed in 53 s, f = 11.0358. Structure annealed in 53 s, f = 9.44835. Structure annealed in 66 s, f = 9.03671. Structure annealed in 45 s, f = 34.2860. Structure annealed in 55 s, f = 10.2552. Structure annealed in 45 s, f = 20.9057. Structure annealed in 55 s, f = 19.5624. Structure annealed in 55 s, f = 21.1025. Structure annealed in 56 s, f = 16.4495. Structure annealed in 54 s, f = 6.58692. Structure annealed in 52 s, f = 20.6745. Structure annealed in 58 s, f = 7.67584. 100 structures finished in 639 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.81 17 0.0180 0.40 8 10.0 0.30 6 2.3173 16.00 2 5.04 17 0.0187 0.42 10 9.5 0.27 12 2.5366 16.20 3 5.25 20 0.0216 0.52 5 9.8 0.24 6 2.5517 19.70 4 5.27 17 0.0184 0.37 6 9.1 0.31 11 2.7646 18.27 5 5.32 17 0.0175 0.31 10 11.2 0.27 8 2.4814 17.14 6 5.45 19 0.0170 0.38 6 11.8 0.30 14 2.7604 18.11 7 5.64 18 0.0188 0.45 12 10.5 0.27 12 2.7343 19.13 8 5.77 25 0.0196 0.41 7 11.7 0.31 11 2.7899 16.68 9 5.84 20 0.0229 0.58 11 9.4 0.32 7 2.5533 19.94 10 5.89 24 0.0210 0.42 7 10.2 0.32 9 2.6943 15.52 11 6.09 27 0.0259 0.96 9 12.9 0.33 7 2.0944 13.64 12 6.18 29 0.0214 0.45 11 12.3 0.43 14 2.6123 16.31 13 6.32 22 0.0211 0.42 6 10.7 0.41 11 2.8546 17.52 14 6.51 22 0.0234 0.46 8 11.3 0.42 9 2.6954 18.68 15 6.59 29 0.0266 1.10 13 13.8 0.33 9 2.1076 12.55 16 6.61 27 0.0281 1.07 8 12.5 0.33 8 2.1043 13.41 17 6.77 30 0.0225 0.52 10 12.1 0.29 13 3.0686 17.96 18 6.94 27 0.0233 0.48 13 12.8 0.42 10 2.6132 16.28 19 7.04 29 0.0244 0.49 7 12.3 0.31 8 2.9552 21.06 20 7.15 29 0.0300 0.78 10 10.9 0.31 13 2.4096 11.16 Ave 6.02 23 0.0220 0.55 9 11.2 0.33 10 2.5849 16.76 +/- 0.69 5 0.0036 0.23 2 1.3 0.05 3 0.2659 2.51 Min 4.81 17 0.0170 0.31 5 9.1 0.24 6 2.0944 11.16 Max 7.15 30 0.0300 1.10 13 13.8 0.43 14 3.0686 21.06 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 ------ --- --- --- --- 1 105 39 4 5 (ASP 13, PHE 53, GLU 91, LYS 121, ASP 123) 2 101 39 11 2 (SER 25, LYS 56) 3 109 31 11 2 (TYR 60, GLU 91) 4 102 36 12 3 (HIS 6, ARG 58, TYR 60) 5 105 33 14 1 (LEU 169) 6 106 35 10 2 (ASP 13, ASP 123) 7 103 39 8 3 (ASP 13, PHE 53, GLU 171) 8 104 37 8 4 (GLU 91, ALA 122, ASP 123, GLU 171) 9 117 31 4 1 (GLU 129) 10 108 34 8 3 (GLN 27, VAL 79, GLU 91) 11 102 41 8 2 (HIS 7, SER 14) 12 102 38 11 2 (PHE 26, SER 166) 13 108 35 4 6 (ASP 13, PHE 53, LEU 55, GLU 91, GLU 129, ASP 172) 14 102 37 11 3 (ASP 13, GLU 91, GLU 94) 15 109 35 8 1 (GLU 91) 16 108 32 9 4 (HIS 7, PHE 26, GLU 91, ASP 123) 17 106 39 7 1 (ASN 162) 18 101 40 8 4 (ASP 13, GLU 91, PHE 127, ASN 131) 19 99 45 3 6 (ASP 13, TYR 60, VAL 79, ASP 123, ASN 131, VAL 168) 20 107 35 5 6 (PHE 53, TYR 60, GLU 70, LYS 121, ASP 123, ILE 165) all 68.8% 23.9% 5.4% 2.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 680 s Total computation time: 6116 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 02-Aug-2005 20:30:21