Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 01-Aug-2005 22:52:32 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node9.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13ar prot=at5g39720 ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13ar format= prot=at5g39720 ------------------------------------------------------------ Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=warn Chemical shift list "at5g39720.prot" read, 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. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - peakcheck: read peaks c13ar format= Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 38 0.009 0.013 0.444 0.081 2 0.030 2 42 -0.007 -0.012 0.444 0.091 4 0.030 3 42 0.000 0.000 2.939 0.524 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 136.167 135.187 2.939 4 HE1 HIS 139 7.327 7.106 0.444 6 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 42 1 -0.225 HE1 HIS 139 42 2 -0.221 HE1 HIS 139 42 3 -0.980 CE1 HIS 139 648 1 0.444 HE1 HIS 139 648 2 0.444 HE1 HIS 139 648 3 2.939 CE1 HIS 139 665 2 -0.222 HE1 HIS 139 665 3 -0.980 CE1 HIS 139 690 2 -0.222 HE1 HIS 139 690 3 -0.980 CE1 HIS 139 10 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 9 s, f = 2.77463. Structure minimized in 6 s, f = 2.46132. Structure minimized in 10 s, f = 3.93361. Structure minimized in 7 s, f = 3.06293. Structure minimized in 8 s, f = 4.41831. Structure minimized in 7 s, f = 3.16780. Structure minimized in 9 s, f = 4.65197. Structure minimized in 7 s, f = 3.82603. Structure minimized in 7 s, f = 3.16478. Structure minimized in 8 s, f = 3.57470. Structure minimized in 8 s, f = 3.81915. Structure minimized in 9 s, f = 4.04989. Structure minimized in 7 s, f = 6.34101. Structure minimized in 6 s, f = 7.15494. Structure minimized in 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 7 s, f = 4.50323. Structure minimized in 8 s, f = 4.03138. Structure minimized in 7 s, f = 3.54384. Structure minimized in 7 s, f = 3.84446. Structure minimized in 7 s, f = 3.76985. Structure minimized in 7 s, f = 3.77972. Structure minimized in 7 s, f = 1.83043. Structure minimized in 7 s, f = 5.55058. Structure minimized in 7 s, f = 2.76405. Structure minimized in 7 s, f = 4.38612. Structure minimized in 8 s, f = 6.23807. Structure minimized in 7 s, f = 6.80458. Structure minimized in 8 s, f = 6.04598. Structure minimized in 8 s, f = 4.45200. Structure minimized in 8 s, f = 10.0427. Structure minimized in 8 s, f = 6.40977. Structure minimized in 8 s, f = 3.90653. Structure minimized in 7 s, f = 3.64440. Structure minimized in 7 s, f = 3.93287. Structure minimized in 8 s, f = 4.68917. Structure minimized in 10 s, f = 3.94471. Structure minimized in 8 s, f = 2.14316. Structure minimized in 8 s, f = 5.06843. Structure minimized in 7 s, f = 2.87036. Structure minimized in 7 s, f = 2.32681. Structure minimized in 10 s, f = 5.64584. Structure minimized in 7 s, f = 3.92429. Structure minimized in 7 s, f = 3.12728. Structure minimized in 8 s, f = 4.68513. Structure minimized in 6 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 8 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 7 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 6 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 9 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 6 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 94 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,c13ar 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: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. - calibration: read peaks c13ar format= append Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. - calibration: peaks select "** list=3" 566 of 4476 peaks, 566 of 4476 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 566 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% - calibration: peaks select ** 4476 of 4476 peaks, 4476 of 4476 assignments selected. - noeassign: peaks select none 0 of 4476 peaks, 0 of 4476 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4476 peaks deleted. - noeassign: peaks select "! *, *" 4476 of 4476 peaks, 4476 of 4476 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 2478 upper limits added, 5/48 at lower/upper bound, average 4.00 A. - noeassign: distance unique 156 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 710 of 2322 distance constraints, 2126 of 5689 assignments selected. - noeassign: distance combine sort=individual equal 710 constraints: 2 unchanged, 708 combined, 0 deleted. - noeassign: distance select "*, *" 2322 of 2322 distance constraints, 7809 of 7809 assignments selected. - noeassign: distance multiple 607 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1715 upper limits, 6648 assignments. - noeassign: caltab Distance bounds: -2.99 A: 58 3.4% 3.00-3.99 A: 1113 64.9% 4.00-4.99 A: 498 29.0% 5.00-5.99 A: 46 2.7% 6.00- A: 0 0.0% All: 1715 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, 1715 upper limits, 6648 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 100 s, f = 540.424. Structure annealed in 100 s, f = 552.719. Structure annealed in 100 s, f = 534.962. Structure annealed in 98 s, f = 539.451. Structure annealed in 99 s, f = 467.594. Structure annealed in 100 s, f = 584.933. Structure annealed in 98 s, f = 436.160. Structure annealed in 98 s, f = 578.445. Structure annealed in 81 s, f = 719.116. Structure annealed in 76 s, f = 392.845. Structure annealed in 104 s, f = 563.206. Structure annealed in 99 s, f = 464.144. Structure annealed in 98 s, f = 564.338. Structure annealed in 100 s, f = 412.558. Structure annealed in 97 s, f = 427.583. Structure annealed in 98 s, f = 559.705. Structure annealed in 96 s, f = 524.195. Structure annealed in 101 s, f = 455.683. Structure annealed in 76 s, f = 433.888. Structure annealed in 78 s, f = 494.299. Structure annealed in 100 s, f = 578.280. Structure annealed in 99 s, f = 552.503. Structure annealed in 98 s, f = 595.861. Structure annealed in 99 s, f = 474.092. Structure annealed in 97 s, f = 674.648. Structure annealed in 99 s, f = 574.986. Structure annealed in 97 s, f = 480.193. Structure annealed in 95 s, f = 401.035. Structure annealed in 99 s, f = 546.951. Structure annealed in 98 s, f = 617.713. Structure annealed in 103 s, f = 774.527. Structure annealed in 100 s, f = 612.672. Structure annealed in 98 s, f = 524.614. Structure annealed in 99 s, f = 501.216. Structure annealed in 98 s, f = 462.778. Structure annealed in 100 s, f = 607.243. Structure annealed in 79 s, f = 674.470. Structure annealed in 75 s, f = 492.887. Structure annealed in 98 s, f = 515.976. Structure annealed in 97 s, f = 412.297. Structure annealed in 98 s, f = 569.831. Structure annealed in 100 s, f = 559.855. Structure annealed in 102 s, f = 682.659. Structure annealed in 102 s, f = 602.480. Structure annealed in 100 s, f = 462.174. Structure annealed in 102 s, f = 749.624. Structure annealed in 75 s, f = 517.331. Structure annealed in 80 s, f = 669.525. Structure annealed in 99 s, f = 619.699. Structure annealed in 99 s, f = 486.547. Structure annealed in 97 s, f = 460.261. Structure annealed in 101 s, f = 619.965. Structure annealed in 101 s, f = 539.893. Structure annealed in 99 s, f = 542.039. Structure annealed in 96 s, f = 468.402. Structure annealed in 100 s, f = 451.202. Structure annealed in 97 s, f = 522.989. Structure annealed in 99 s, f = 505.010. Structure annealed in 100 s, f = 430.907. Structure annealed in 100 s, f = 473.685. Structure annealed in 101 s, f = 517.659. Structure annealed in 98 s, f = 536.481. Structure annealed in 102 s, f = 624.850. Structure annealed in 96 s, f = 442.860. Structure annealed in 80 s, f = 687.942. Structure annealed in 78 s, f = 697.044. Structure annealed in 100 s, f = 751.872. Structure annealed in 98 s, f = 607.057. Structure annealed in 99 s, f = 527.919. Structure annealed in 100 s, f = 544.783. Structure annealed in 100 s, f = 487.967. Structure annealed in 100 s, f = 540.095. Structure annealed in 102 s, f = 563.491. Structure annealed in 99 s, f = 634.854. Structure annealed in 77 s, f = 491.173. Structure annealed in 80 s, f = 446.647. Structure annealed in 100 s, f = 501.136. Structure annealed in 100 s, f = 618.821. Structure annealed in 98 s, f = 536.286. Structure annealed in 101 s, f = 542.483. Structure annealed in 102 s, f = 628.558. Structure annealed in 102 s, f = 660.125. Structure annealed in 96 s, f = 311.369. Structure annealed in 99 s, f = 537.769. Structure annealed in 96 s, f = 509.554. Structure annealed in 98 s, f = 456.851. Structure annealed in 102 s, f = 665.407. Structure annealed in 102 s, f = 626.038. Structure annealed in 97 s, f = 572.272. Structure annealed in 101 s, f = 539.062. Structure annealed in 100 s, f = 766.353. Structure annealed in 99 s, f = 509.337. Structure annealed in 81 s, f = 675.639. Structure annealed in 77 s, f = 470.517. Structure annealed in 97 s, f = 443.171. Structure annealed in 99 s, f = 455.287. Structure annealed in 77 s, f = 558.047. Structure annealed in 79 s, f = 484.137. Structure annealed in 97 s, f = 602.826. Structure annealed in 99 s, f = 696.793. 100 structures finished in 1104 s (11 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 311.37 16 0.1215 2.69 278 163.0 0.62 10513.6477 62.33 2 392.85 20 0.1364 2.95 320 178.0 1.04 9715.3621 76.25 3 401.04 28 0.1402 2.38 310 182.4 0.73 10115.0621 54.47 4 412.30 26 0.1374 2.41 358 202.2 1.10 9514.6308 54.96 5 412.56 21 0.1366 3.10 374 203.8 0.77 11016.2122 69.94 6 427.58 22 0.1390 2.45 386 212.1 0.91 9816.4170 66.88 7 430.91 26 0.1352 2.69 345 184.3 0.83 10519.1855 65.96 8 433.89 25 0.1378 2.96 370 212.5 0.86 10016.3610 65.01 9 436.16 18 0.1358 3.30 388 209.9 1.17 9318.2292114.55 10 442.86 26 0.1391 2.89 299 182.3 0.91 10519.4515 67.79 11 443.17 16 0.1376 2.93 403 217.7 0.95 11417.4571 52.98 12 446.65 26 0.1475 6.27 282 176.8 0.75 10917.6056 66.34 13 451.20 23 0.1446 2.58 401 218.3 0.87 9816.0369 70.52 14 455.29 22 0.1459 3.04 390 204.3 0.83 12116.2738 68.55 15 455.68 19 0.1441 3.21 323 190.0 0.99 11018.7362 88.01 16 456.85 30 0.1435 2.79 413 231.2 1.14 9415.1049 52.63 17 460.26 25 0.1456 3.40 410 216.7 0.72 10116.7190 50.10 18 462.17 21 0.1429 3.55 443 235.3 0.92 11316.1048 55.28 19 462.78 22 0.1396 3.62 374 211.3 1.03 10918.9672 76.35 20 464.14 23 0.1407 3.10 372 218.4 0.94 11118.9447 81.54 Ave 432.99 23 0.1396 3.11 362 202.5 0.90 10416.8255 68.02 +/- 34.69 4 0.0055 0.80 45 19.1 0.14 7 1.6358 14.57 Min 311.37 16 0.1215 2.38 278 163.0 0.62 9313.6477 50.10 Max 464.14 30 0.1475 6.27 443 235.3 1.17 12119.4515114.55 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: 1159 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle1.upl" read, 1715 upper limits, 6648 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2443 upper limits added, 6/47 at lower/upper bound, average 3.98 A. 420 duplicate distance constraints deleted. 595 of 2023 distance constraints, 716 of 2524 assignments selected. 595 constraints: 3 unchanged, 592 combined, 0 deleted. 2023 of 2023 distance constraints, 3235 of 3235 assignments selected. 512 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1511 upper limits, 2599 assignments. Distance bounds: -2.99 A: 65 4.3% 3.00-3.99 A: 972 64.3% 4.00-4.99 A: 431 28.5% 5.00-5.99 A: 43 2.8% 6.00- A: 0 0.0% All: 1511 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, 1511 upper limits, 2599 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 68 s, f = 134.479. Structure annealed in 66 s, f = 88.2759. Structure annealed in 66 s, f = 69.0911. Structure annealed in 68 s, f = 141.963. Structure annealed in 68 s, f = 124.004. Structure annealed in 68 s, f = 130.162. Structure annealed in 63 s, f = 76.1694. Structure annealed in 66 s, f = 220.108. Structure annealed in 54 s, f = 159.055. Structure annealed in 54 s, f = 141.609. Structure annealed in 65 s, f = 143.616. Structure annealed in 68 s, f = 64.6056. Structure annealed in 64 s, f = 141.897. Structure annealed in 65 s, f = 108.811. Structure annealed in 69 s, f = 241.051. Structure annealed in 65 s, f = 108.929. Structure annealed in 67 s, f = 128.372. Structure annealed in 64 s, f = 71.9430. Structure annealed in 53 s, f = 118.583. Structure annealed in 53 s, f = 155.982. Structure annealed in 64 s, f = 180.994. Structure annealed in 66 s, f = 133.133. Structure annealed in 66 s, f = 86.0613. Structure annealed in 66 s, f = 165.838. Structure annealed in 68 s, f = 162.478. Structure annealed in 66 s, f = 118.637. Structure annealed in 66 s, f = 86.2911. Structure annealed in 65 s, f = 80.1720. Structure annealed in 65 s, f = 126.028. Structure annealed in 64 s, f = 95.7644. Structure annealed in 66 s, f = 194.665. Structure annealed in 65 s, f = 69.4740. Structure annealed in 68 s, f = 188.682. Structure annealed in 64 s, f = 90.8652. Structure annealed in 68 s, f = 159.510. Structure annealed in 64 s, f = 91.9966. Structure annealed in 54 s, f = 129.865. Structure annealed in 55 s, f = 117.392. Structure annealed in 66 s, f = 143.732. Structure annealed in 64 s, f = 106.003. Structure annealed in 65 s, f = 80.9316. Structure annealed in 65 s, f = 164.624. Structure annealed in 67 s, f = 112.633. Structure annealed in 66 s, f = 144.233. Structure annealed in 66 s, f = 85.9602. Structure annealed in 66 s, f = 96.4837. Structure annealed in 65 s, f = 103.840. Structure annealed in 55 s, f = 146.569. Structure annealed in 54 s, f = 167.375. Structure annealed in 66 s, f = 75.2169. Structure annealed in 67 s, f = 168.112. Structure annealed in 66 s, f = 139.192. Structure annealed in 66 s, f = 137.659. Structure annealed in 66 s, f = 142.021. Structure annealed in 66 s, f = 78.0457. Structure annealed in 65 s, f = 166.777. Structure annealed in 64 s, f = 167.513. Structure annealed in 68 s, f = 134.973. Structure annealed in 69 s, f = 191.329. Structure annealed in 66 s, f = 99.4009. Structure annealed in 64 s, f = 107.291. Structure annealed in 68 s, f = 153.747. Structure annealed in 66 s, f = 89.6714. Structure annealed in 64 s, f = 120.460. Structure annealed in 53 s, f = 85.8676. Structure annealed in 54 s, f = 148.966. Structure annealed in 65 s, f = 88.4556. Structure annealed in 66 s, f = 121.689. Structure annealed in 63 s, f = 146.461. Structure annealed in 65 s, f = 82.0391. Structure annealed in 69 s, f = 194.007. Structure annealed in 65 s, f = 97.8539. Structure annealed in 69 s, f = 169.274. Structure annealed in 68 s, f = 106.178. Structure annealed in 66 s, f = 182.750. Structure annealed in 66 s, f = 175.058. Structure annealed in 66 s, f = 86.6438. Structure annealed in 67 s, f = 187.328. Structure annealed in 65 s, f = 111.441. Structure annealed in 63 s, f = 73.0526. Structure annealed in 66 s, f = 90.7864. Structure annealed in 64 s, f = 115.695. Structure annealed in 54 s, f = 140.870. Structure annealed in 53 s, f = 125.303. Structure annealed in 64 s, f = 105.131. Structure annealed in 65 s, f = 102.659. Structure annealed in 68 s, f = 162.152. Structure annealed in 64 s, f = 89.0555. Structure annealed in 67 s, f = 167.846. Structure annealed in 66 s, f = 86.3949. Structure annealed in 68 s, f = 180.538. Structure annealed in 66 s, f = 114.192. Structure annealed in 54 s, f = 103.115. Structure annealed in 54 s, f = 110.947. Structure annealed in 65 s, f = 73.0279. Structure annealed in 64 s, f = 124.725. Structure annealed in 69 s, f = 231.905. Structure annealed in 67 s, f = 128.820. Structure annealed in 66 s, f = 114.623. Structure annealed in 66 s, f = 76.9791. 100 structures finished in 762 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 64.61 7 0.0873 1.69 42 45.4 0.49 45 6.3592 33.43 2 69.09 8 0.0909 1.77 57 51.8 0.56 45 5.9280 35.95 3 69.47 8 0.0921 1.70 47 48.6 0.87 59 6.0370 28.49 4 71.94 11 0.0933 1.51 53 51.8 0.95 48 5.6810 22.22 5 73.03 13 0.0962 1.74 54 52.4 0.50 40 5.3837 26.11 6 73.05 9 0.0954 1.57 52 50.3 0.66 45 5.9026 40.35 7 75.22 7 0.0970 1.77 53 52.8 0.47 47 5.8287 26.48 8 76.17 6 0.0924 1.54 62 61.7 0.54 54 6.5598 36.64 9 76.98 8 0.0925 1.69 58 55.0 0.53 59 7.3756 38.77 10 78.05 11 0.0993 2.04 54 57.3 0.46 47 5.8284 25.92 11 80.17 11 0.1003 1.60 65 57.0 0.45 46 6.0650 26.55 12 80.93 10 0.0999 1.63 71 56.3 0.58 54 6.0859 28.39 13 82.04 12 0.0994 1.65 64 58.0 0.53 57 6.5427 23.68 14 85.87 10 0.1026 1.81 64 57.1 0.72 53 6.3826 34.18 15 85.96 12 0.1011 1.56 66 64.0 0.55 51 6.6395 29.36 16 86.06 13 0.1047 1.82 56 52.7 0.65 59 6.7072 28.44 17 86.29 18 0.1054 1.59 61 58.1 0.57 51 6.0696 34.97 18 86.39 13 0.1034 1.89 76 62.0 0.61 49 5.9207 23.30 19 86.64 10 0.0999 1.60 77 63.5 0.51 58 6.7448 30.53 20 88.28 14 0.1055 2.01 65 55.9 0.46 50 6.5198 26.85 Ave 78.81 11 0.0979 1.71 60 55.6 0.58 51 6.2281 30.03 +/- 6.91 3 0.0051 0.15 9 4.8 0.13 5 0.4499 5.18 Min 64.61 6 0.0873 1.51 42 45.4 0.45 40 5.3837 22.22 Max 88.28 18 0.1055 2.04 77 64.0 0.95 59 7.3756 40.35 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: 812 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle2.upl" read, 1511 upper limits, 2599 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2382 upper limits added, 6/44 at lower/upper bound, average 3.97 A. 459 duplicate distance constraints deleted. 499 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1424 upper limits, 1674 assignments. Distance bounds: -2.99 A: 54 3.8% 3.00-3.99 A: 693 48.7% 4.00-4.99 A: 580 40.7% 5.00-5.99 A: 96 6.7% 6.00- A: 0 0.0% All: 1424 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, 1424 upper limits, 1674 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 63 s, f = 84.5995. Structure annealed in 63 s, f = 106.223. Structure annealed in 64 s, f = 174.174. Structure annealed in 64 s, f = 160.445. Structure annealed in 64 s, f = 181.909. Structure annealed in 63 s, f = 89.7980. Structure annealed in 63 s, f = 138.791. Structure annealed in 65 s, f = 281.585. Structure annealed in 51 s, f = 82.3039. Structure annealed in 51 s, f = 111.095. Structure annealed in 62 s, f = 139.629. Structure annealed in 63 s, f = 86.3861. Structure annealed in 62 s, f = 136.146. Structure annealed in 61 s, f = 88.4077. Structure annealed in 64 s, f = 145.280. Structure annealed in 63 s, f = 116.334. Structure annealed in 64 s, f = 219.661. Structure annealed in 66 s, f = 440.055. Structure annealed in 52 s, f = 117.181. Structure annealed in 50 s, f = 82.0991. Structure annealed in 63 s, f = 131.127. Structure annealed in 61 s, f = 132.823. Structure annealed in 63 s, f = 93.6753. Structure annealed in 62 s, f = 100.089. Structure annealed in 63 s, f = 94.2385. Structure annealed in 62 s, f = 97.6240. Structure annealed in 64 s, f = 117.853. Structure annealed in 62 s, f = 107.071. Structure annealed in 62 s, f = 185.619. Structure annealed in 62 s, f = 105.445. Structure annealed in 63 s, f = 101.352. Structure annealed in 65 s, f = 427.820. Structure annealed in 64 s, f = 96.1498. Structure annealed in 60 s, f = 85.0756. Structure annealed in 65 s, f = 151.874. Structure annealed in 61 s, f = 108.428. Structure annealed in 51 s, f = 93.9107. Structure annealed in 52 s, f = 134.021. Structure annealed in 60 s, f = 102.177. Structure annealed in 64 s, f = 119.900. Structure annealed in 62 s, f = 91.4521. Structure annealed in 62 s, f = 95.0217. Structure annealed in 60 s, f = 79.4772. Structure annealed in 64 s, f = 92.7815. Structure annealed in 62 s, f = 117.727. Structure annealed in 61 s, f = 145.185. Structure annealed in 51 s, f = 147.659. Structure annealed in 51 s, f = 120.290. Structure annealed in 59 s, f = 89.4771. Structure annealed in 63 s, f = 120.461. Structure annealed in 64 s, f = 169.236. Structure annealed in 63 s, f = 92.2573. Structure annealed in 62 s, f = 83.6635. Structure annealed in 63 s, f = 318.298. Structure annealed in 61 s, f = 112.401. Structure annealed in 64 s, f = 206.439. Structure annealed in 64 s, f = 211.924. Structure annealed in 64 s, f = 205.850. Structure annealed in 66 s, f = 444.380. Structure annealed in 60 s, f = 85.4325. Structure annealed in 62 s, f = 102.578. Structure annealed in 61 s, f = 75.4613. Structure annealed in 63 s, f = 111.050. Structure annealed in 64 s, f = 207.519. Structure annealed in 50 s, f = 86.7449. Structure annealed in 48 s, f = 89.5776. Structure annealed in 61 s, f = 118.438. Structure annealed in 63 s, f = 84.3166. Structure annealed in 64 s, f = 216.736. Structure annealed in 62 s, f = 117.081. Structure annealed in 67 s, f = 420.334. Structure annealed in 62 s, f = 101.614. Structure annealed in 63 s, f = 112.578. Structure annealed in 62 s, f = 120.152. Structure annealed in 62 s, f = 85.4085. Structure annealed in 65 s, f = 198.971. Structure annealed in 62 s, f = 82.4607. Structure annealed in 62 s, f = 86.0616. Structure annealed in 62 s, f = 88.1756. Structure annealed in 59 s, f = 90.4658. Structure annealed in 62 s, f = 113.917. Structure annealed in 66 s, f = 398.854. Structure annealed in 52 s, f = 215.623. Structure annealed in 52 s, f = 296.124. Structure annealed in 60 s, f = 94.6269. Structure annealed in 64 s, f = 403.025. Structure annealed in 62 s, f = 399.214. Structure annealed in 63 s, f = 96.3596. Structure annealed in 61 s, f = 81.2311. Structure annealed in 65 s, f = 183.584. Structure annealed in 65 s, f = 207.563. Structure annealed in 62 s, f = 171.329. Structure annealed in 49 s, f = 107.398. Structure annealed in 51 s, f = 162.650. Structure annealed in 61 s, f = 198.245. Structure annealed in 61 s, f = 155.216. Structure annealed in 62 s, f = 82.4644. Structure annealed in 50 s, f = 85.1900. Structure annealed in 60 s, f = 166.373. Structure annealed in 51 s, f = 111.726. 100 structures finished in 719 s (7 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 75.46 35 0.1261 1.56 53 55.2 0.72 51 5.6203 23.09 2 79.48 33 0.1260 1.53 70 59.3 0.58 53 5.8595 23.77 3 81.23 36 0.1258 1.24 77 65.4 0.73 58 5.9199 25.77 4 82.10 42 0.1268 1.37 73 63.2 0.68 55 6.0641 21.59 5 82.30 38 0.1263 1.18 80 65.7 0.70 56 5.8833 20.59 6 82.46 43 0.1293 1.25 71 61.8 0.61 50 5.8215 22.79 7 82.46 42 0.1313 1.40 70 61.0 0.70 45 5.3372 18.76 8 83.66 42 0.1271 1.12 76 64.7 0.67 55 6.4404 32.02 9 84.32 40 0.1216 1.18 85 69.6 0.72 58 6.8786 31.06 10 84.60 39 0.1299 1.29 79 64.9 0.75 55 5.6806 17.26 11 85.08 40 0.1327 1.55 63 60.0 0.59 55 6.2355 27.85 12 85.19 35 0.1276 1.43 76 65.2 0.64 57 6.3554 23.00 13 85.41 34 0.1294 1.80 73 64.4 0.69 55 6.3930 34.17 14 85.43 43 0.1326 1.57 64 61.2 0.67 49 5.6726 21.83 15 86.06 37 0.1257 1.56 84 68.1 0.72 60 6.7724 25.38 16 86.39 47 0.1321 1.40 66 65.0 0.57 57 6.0407 20.40 17 86.74 39 0.1327 1.77 68 61.9 0.69 60 6.0378 21.54 18 88.18 43 0.1317 1.48 68 63.4 0.73 50 6.2370 26.22 19 88.41 35 0.1214 1.20 58 59.5 0.68 57 9.2177 72.25 20 89.48 42 0.1324 1.35 78 68.6 0.71 61 6.2382 21.18 Ave 84.22 39 0.1284 1.41 72 63.4 0.68 55 6.2353 26.53 +/- 3.18 4 0.0034 0.19 8 3.4 0.05 4 0.7788 11.33 Min 75.46 33 0.1214 1.12 53 55.2 0.57 45 5.3372 17.26 Max 89.48 47 0.1327 1.80 85 69.6 0.75 61 9.2177 72.25 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: 766 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle3.upl" read, 1424 upper limits, 1674 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2380 upper limits added, 4/71 at lower/upper bound, average 4.09 A. 469 duplicate distance constraints deleted. 498 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1413 upper limits, 1645 assignments. Distance bounds: -2.99 A: 38 2.7% 3.00-3.99 A: 548 38.8% 4.00-4.99 A: 629 44.5% 5.00-5.99 A: 197 13.9% 6.00- A: 0 0.0% All: 1413 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, 1413 upper limits, 1645 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 13.8468. Structure annealed in 58 s, f = 29.4924. Structure annealed in 62 s, f = 62.6460. Structure annealed in 61 s, f = 97.2990. Structure annealed in 59 s, f = 21.0660. Structure annealed in 60 s, f = 13.2667. Structure annealed in 56 s, f = 24.1434. Structure annealed in 62 s, f = 140.224. Structure annealed in 48 s, f = 18.0922. Structure annealed in 50 s, f = 53.1775. Structure annealed in 63 s, f = 317.381. Structure annealed in 55 s, f = 21.9803. Structure annealed in 57 s, f = 17.5362. Structure annealed in 59 s, f = 33.2677. Structure annealed in 61 s, f = 123.806. Structure annealed in 61 s, f = 61.9051. Structure annealed in 57 s, f = 24.2883. Structure annealed in 64 s, f = 338.083. Structure annealed in 51 s, f = 150.625. Structure annealed in 48 s, f = 16.4565. Structure annealed in 61 s, f = 56.4360. Structure annealed in 62 s, f = 73.8705. Structure annealed in 59 s, f = 21.5244. Structure annealed in 57 s, f = 17.5898. Structure annealed in 58 s, f = 48.9448. Structure annealed in 64 s, f = 321.845. Structure annealed in 61 s, f = 51.9457. Structure annealed in 60 s, f = 65.2390. Structure annealed in 57 s, f = 23.9314. Structure annealed in 60 s, f = 74.6520. Structure annealed in 60 s, f = 105.375. Structure annealed in 58 s, f = 19.4977. Structure annealed in 58 s, f = 39.4048. Structure annealed in 59 s, f = 28.0023. Structure annealed in 64 s, f = 268.748. Structure annealed in 59 s, f = 23.9387. Structure annealed in 50 s, f = 77.4719. Structure annealed in 47 s, f = 21.5756. Structure annealed in 61 s, f = 62.1701. Structure annealed in 61 s, f = 38.9382. Structure annealed in 59 s, f = 35.5998. Structure annealed in 60 s, f = 25.5068. Structure annealed in 58 s, f = 50.2869. Structure annealed in 63 s, f = 277.900. Structure annealed in 58 s, f = 14.9175. Structure annealed in 60 s, f = 26.9066. Structure annealed in 59 s, f = 17.0396. Structure annealed in 47 s, f = 65.5324. Structure annealed in 59 s, f = 23.1176. Structure annealed in 59 s, f = 27.1174. Structure annealed in 49 s, f = 30.2459. Structure annealed in 59 s, f = 24.3394. Structure annealed in 61 s, f = 44.5689. Structure annealed in 59 s, f = 32.8801. Structure annealed in 59 s, f = 27.3537. Structure annealed in 59 s, f = 31.8311. Structure annealed in 61 s, f = 272.115. Structure annealed in 62 s, f = 314.623. Structure annealed in 58 s, f = 93.6304. Structure annealed in 60 s, f = 12.7237. Structure annealed in 59 s, f = 21.5268. Structure annealed in 63 s, f = 349.408. Structure annealed in 61 s, f = 33.6392. Structure annealed in 60 s, f = 46.3448. Structure annealed in 49 s, f = 34.8233. Structure annealed in 48 s, f = 53.9542. Structure annealed in 60 s, f = 152.024. Structure annealed in 61 s, f = 82.7658. Structure annealed in 59 s, f = 20.2422. Structure annealed in 62 s, f = 289.885. Structure annealed in 62 s, f = 124.584. Structure annealed in 60 s, f = 30.4989. Structure annealed in 58 s, f = 15.5822. Structure annealed in 60 s, f = 63.1477. Structure annealed in 59 s, f = 20.7867. Structure annealed in 62 s, f = 75.5341. Structure annealed in 60 s, f = 22.4706. Structure annealed in 56 s, f = 16.2600. Structure annealed in 60 s, f = 53.1262. Structure annealed in 61 s, f = 118.716. Structure annealed in 58 s, f = 24.2289. Structure annealed in 61 s, f = 37.4603. Structure annealed in 51 s, f = 286.013. Structure annealed in 48 s, f = 23.8997. Structure annealed in 60 s, f = 76.8688. Structure annealed in 61 s, f = 28.1595. Structure annealed in 59 s, f = 57.8638. Structure annealed in 61 s, f = 67.5653. Structure annealed in 59 s, f = 14.9739. Structure annealed in 61 s, f = 75.1315. Structure annealed in 60 s, f = 56.3841. Structure annealed in 59 s, f = 40.2106. Structure annealed in 50 s, f = 54.1313. Structure annealed in 49 s, f = 24.5119. Structure annealed in 50 s, f = 24.2122. Structure annealed in 51 s, f = 26.3067. Structure annealed in 59 s, f = 49.4831. Structure annealed in 60 s, f = 19.1673. Structure annealed in 60 s, f = 25.9685. Structure annealed in 60 s, f = 34.0170. 100 structures finished in 692 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 12.72 9 0.0350 0.59 20 23.1 0.51 18 3.3759 20.31 2 13.27 10 0.0394 0.73 15 24.3 0.34 19 3.2303 14.27 3 13.85 13 0.0391 0.62 20 24.7 0.52 16 3.1526 13.96 4 14.92 11 0.0415 0.80 18 28.4 0.36 17 3.2169 15.37 5 14.97 10 0.0405 0.74 23 26.8 0.37 21 3.3638 14.19 6 15.58 14 0.0406 0.68 17 27.1 0.37 22 3.6741 16.16 7 16.26 13 0.0417 0.85 26 32.0 0.51 20 3.1271 14.14 8 16.46 16 0.0455 0.88 21 26.1 0.52 18 3.4194 15.71 9 17.04 18 0.0468 0.93 17 28.3 0.54 20 3.2813 17.62 10 17.54 16 0.0485 0.85 21 26.2 0.52 20 3.6224 18.50 11 17.59 15 0.0460 0.94 22 29.8 0.33 26 3.6054 16.08 12 18.09 18 0.0511 1.05 20 28.1 0.36 27 3.4089 14.79 13 19.17 16 0.0457 0.85 23 32.8 0.44 25 3.8166 19.25 14 19.50 19 0.0461 0.89 29 33.1 0.47 29 3.8069 14.00 15 20.24 16 0.0481 1.16 31 32.6 0.43 23 3.8459 17.98 16 20.79 21 0.0495 0.80 28 35.1 0.42 22 3.7734 19.94 17 21.07 17 0.0494 0.90 31 31.6 0.50 24 3.8239 25.14 18 21.52 19 0.0480 0.74 30 38.9 0.41 22 3.7280 22.93 19 21.53 18 0.0493 1.01 36 32.0 0.50 24 4.1103 27.23 20 21.58 17 0.0542 1.65 23 33.2 0.46 23 3.8300 14.36 Ave 17.68 15 0.0453 0.88 24 29.7 0.44 22 3.5606 17.60 +/- 2.83 3 0.0047 0.22 6 4.0 0.07 3 0.2756 3.79 Min 12.72 9 0.0350 0.59 15 23.1 0.33 16 3.1271 13.96 Max 21.58 21 0.0542 1.65 36 38.9 0.54 29 4.1103 27.23 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: 738 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle4.upl" read, 1413 upper limits, 1645 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2343 upper limits added, 3/92 at lower/upper bound, average 4.11 A. 483 duplicate distance constraints deleted. 498 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1362 upper limits, 1517 assignments. Distance bounds: -2.99 A: 37 2.7% 3.00-3.99 A: 504 37.0% 4.00-4.99 A: 606 44.5% 5.00-5.99 A: 215 15.8% 6.00- A: 0 0.0% All: 1362 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, 1362 upper limits, 1517 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 28.3513. Structure annealed in 60 s, f = 25.7054. Structure annealed in 58 s, f = 6.56633. Structure annealed in 59 s, f = 18.9061. Structure annealed in 57 s, f = 9.74410. Structure annealed in 58 s, f = 10.7207. Structure annealed in 57 s, f = 10.0629. Structure annealed in 59 s, f = 12.3920. Structure annealed in 55 s, f = 9.49636. Structure annealed in 52 s, f = 9.78446. Structure annealed in 58 s, f = 26.4532. Structure annealed in 58 s, f = 14.8483. Structure annealed in 52 s, f = 26.8651. Structure annealed in 58 s, f = 7.34759. Structure annealed in 61 s, f = 78.8441. Structure annealed in 56 s, f = 27.8963. Structure annealed in 58 s, f = 21.4924. Structure annealed in 61 s, f = 70.9172. Structure annealed in 58 s, f = 6.69866. Structure annealed in 54 s, f = 68.9990. Structure annealed in 57 s, f = 45.3466. Structure annealed in 63 s, f = 330.941. Structure annealed in 58 s, f = 53.4528. Structure annealed in 59 s, f = 16.9720. Structure annealed in 57 s, f = 12.0360. Structure annealed in 59 s, f = 26.3347. Structure annealed in 53 s, f = 15.3152. Structure annealed in 57 s, f = 6.99958. Structure annealed in 57 s, f = 8.72960. Structure annealed in 62 s, f = 268.221. Structure annealed in 59 s, f = 21.2288. Structure annealed in 58 s, f = 44.1269. Structure annealed in 59 s, f = 105.937. Structure annealed in 59 s, f = 46.6298. Structure annealed in 56 s, f = 9.29282. Structure annealed in 58 s, f = 30.9773. Structure annealed in 64 s, f = 375.934. Structure annealed in 52 s, f = 58.6539. Structure annealed in 53 s, f = 10.5118. Structure annealed in 62 s, f = 253.530. Structure annealed in 56 s, f = 7.45706. Structure annealed in 58 s, f = 9.46985. Structure annealed in 57 s, f = 12.3897. Structure annealed in 56 s, f = 25.7401. Structure annealed in 59 s, f = 9.46164. Structure annealed in 59 s, f = 11.6896. Structure annealed in 49 s, f = 12.1835. Structure annealed in 57 s, f = 8.67339. Structure annealed in 61 s, f = 104.718. Structure annealed in 62 s, f = 126.560. Structure annealed in 58 s, f = 21.8227. Structure annealed in 59 s, f = 52.2475. Structure annealed in 52 s, f = 17.1596. Structure annealed in 58 s, f = 78.7386. Structure annealed in 59 s, f = 22.2532. Structure annealed in 56 s, f = 17.9204. Structure annealed in 59 s, f = 13.7370. Structure annealed in 55 s, f = 68.0575. Structure annealed in 55 s, f = 15.7607. Structure annealed in 56 s, f = 23.3737. Structure annealed in 57 s, f = 16.6931. Structure annealed in 57 s, f = 15.3721. Structure annealed in 57 s, f = 46.4733. Structure annealed in 60 s, f = 62.5369. Structure annealed in 58 s, f = 10.6713. Structure annealed in 58 s, f = 8.17747. Structure annealed in 53 s, f = 275.419. Structure annealed in 51 s, f = 11.2579. Structure annealed in 56 s, f = 53.9027. Structure annealed in 56 s, f = 12.8447. Structure annealed in 57 s, f = 26.0313. Structure annealed in 59 s, f = 9.79054. Structure annealed in 60 s, f = 116.689. Structure annealed in 61 s, f = 58.6277. Structure annealed in 58 s, f = 22.3223. Structure annealed in 58 s, f = 13.3539. Structure annealed in 46 s, f = 15.5340. Structure annealed in 58 s, f = 17.8168. Structure annealed in 59 s, f = 20.7895. Structure annealed in 58 s, f = 41.9122. Structure annealed in 57 s, f = 26.1975. Structure annealed in 59 s, f = 21.9497. Structure annealed in 57 s, f = 9.25109. Structure annealed in 58 s, f = 15.2670. Structure annealed in 48 s, f = 12.8586. Structure annealed in 60 s, f = 59.6042. Structure annealed in 59 s, f = 62.1399. Structure annealed in 58 s, f = 11.3758. Structure annealed in 58 s, f = 6.46327. Structure annealed in 56 s, f = 7.21351. Structure annealed in 48 s, f = 51.8806. Structure annealed in 58 s, f = 5.89757. Structure annealed in 58 s, f = 45.5214. Structure annealed in 60 s, f = 85.0948. Structure annealed in 60 s, f = 252.782. Structure annealed in 44 s, f = 14.1263. Structure annealed in 56 s, f = 14.6933. Structure annealed in 59 s, f = 51.1209. Structure annealed in 59 s, f = 8.42462. Structure annealed in 57 s, f = 53.5661. 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 5.90 20 0.0223 0.79 9 13.4 0.34 9 2.4414 14.61 2 6.46 31 0.0212 0.43 13 16.7 0.31 10 2.3344 15.76 3 6.57 28 0.0250 0.83 9 14.0 0.33 9 2.5684 15.77 4 6.70 43 0.0252 0.51 9 17.6 0.30 11 2.1857 11.66 5 7.00 35 0.0257 0.52 10 16.8 0.32 8 2.3112 12.33 6 7.21 26 0.0226 0.47 9 17.0 0.31 15 2.7566 15.40 7 7.35 34 0.0248 0.87 11 17.0 0.31 11 2.5588 13.56 8 7.46 26 0.0271 0.89 10 16.3 0.31 12 2.6901 13.05 9 8.18 41 0.0274 0.50 9 19.3 0.47 10 2.4617 12.05 10 8.42 33 0.0297 0.79 12 15.6 0.31 12 3.0895 15.73 11 8.67 41 0.0288 0.58 14 20.0 0.33 7 2.4411 15.10 12 8.73 41 0.0300 0.90 11 19.8 0.30 14 2.7676 13.87 13 9.25 46 0.0285 0.50 14 20.2 0.38 11 2.6916 15.23 14 9.29 39 0.0323 0.80 13 18.3 0.35 13 2.7963 19.40 15 9.46 43 0.0283 0.54 19 21.9 0.40 13 2.6045 13.19 16 9.47 43 0.0332 0.84 17 21.0 0.33 11 2.5805 16.37 17 9.50 43 0.0293 0.59 19 22.6 0.47 11 2.3632 11.28 18 9.74 26 0.0256 0.67 16 17.6 0.46 11 3.1390 29.33 19 9.78 35 0.0272 0.84 18 22.4 0.48 12 2.6764 14.06 20 9.79 36 0.0302 0.85 21 20.7 0.31 11 2.6988 14.95 Ave 8.25 36 0.0272 0.69 13 18.4 0.36 11 2.6078 15.14 +/- 1.27 7 0.0031 0.16 4 2.6 0.06 2 0.2352 3.74 Min 5.90 20 0.0212 0.43 9 13.4 0.30 7 2.1857 11.28 Max 9.79 46 0.0332 0.90 21 22.6 0.48 15 3.1390 29.33 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: 692 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle5.upl" read, 1362 upper limits, 1517 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2307 upper limits added, 4/105 at lower/upper bound, average 4.12 A. 488 duplicate distance constraints deleted. 496 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1323 upper limits, 1435 assignments. Distance bounds: -2.99 A: 37 2.8% 3.00-3.99 A: 492 37.2% 4.00-4.99 A: 563 42.6% 5.00-5.99 A: 231 17.5% 6.00- A: 0 0.0% All: 1323 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, 1323 upper limits, 1435 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 4.79418. Structure annealed in 58 s, f = 5.26307. Structure annealed in 57 s, f = 5.15763. Structure annealed in 55 s, f = 4.39445. Structure annealed in 55 s, f = 12.3541. Structure annealed in 61 s, f = 294.099. Structure annealed in 57 s, f = 5.57291. Structure annealed in 57 s, f = 8.91403. Structure annealed in 51 s, f = 308.333. Structure annealed in 45 s, f = 3.17890. Structure annealed in 57 s, f = 22.1750. Structure annealed in 58 s, f = 59.9751. Structure annealed in 57 s, f = 4.28436. Structure annealed in 57 s, f = 31.0329. Structure annealed in 57 s, f = 26.9042. Structure annealed in 57 s, f = 87.9662. Structure annealed in 57 s, f = 10.9455. Structure annealed in 58 s, f = 43.4345. Structure annealed in 50 s, f = 74.1647. Structure annealed in 47 s, f = 4.86506. Structure annealed in 56 s, f = 43.9393. Structure annealed in 53 s, f = 6.29742. Structure annealed in 58 s, f = 7.82479. Structure annealed in 56 s, f = 3.43751. Structure annealed in 54 s, f = 3.99589. Structure annealed in 61 s, f = 229.771. Structure annealed in 57 s, f = 20.4642. Structure annealed in 54 s, f = 7.52857. Structure annealed in 56 s, f = 10.9246. Structure annealed in 59 s, f = 74.0682. Structure annealed in 59 s, f = 55.6639. Structure annealed in 57 s, f = 79.5140. Structure annealed in 56 s, f = 6.33092. Structure annealed in 61 s, f = 172.939. Structure annealed in 58 s, f = 69.0780. Structure annealed in 56 s, f = 6.88322. Structure annealed in 46 s, f = 6.76951. Structure annealed in 45 s, f = 21.4921. Structure annealed in 58 s, f = 4.39703. Structure annealed in 57 s, f = 3.03095. Structure annealed in 57 s, f = 9.79021. Structure annealed in 55 s, f = 7.76737. Structure annealed in 57 s, f = 7.28938. Structure annealed in 57 s, f = 4.17870. Structure annealed in 59 s, f = 71.1510. Structure annealed in 59 s, f = 37.7518. Structure annealed in 58 s, f = 17.8159. Structure annealed in 59 s, f = 273.980. Structure annealed in 45 s, f = 4.25485. Structure annealed in 47 s, f = 5.92598. Structure annealed in 55 s, f = 4.81109. Structure annealed in 60 s, f = 217.018. Structure annealed in 59 s, f = 58.8389. Structure annealed in 55 s, f = 9.93106. Structure annealed in 55 s, f = 8.73314. Structure annealed in 58 s, f = 21.7268. Structure annealed in 59 s, f = 99.9616. Structure annealed in 59 s, f = 8.49103. Structure annealed in 57 s, f = 5.32454. Structure annealed in 61 s, f = 97.4713. Structure annealed in 56 s, f = 19.1541. Structure annealed in 55 s, f = 7.70058. Structure annealed in 56 s, f = 19.8831. Structure annealed in 58 s, f = 57.0768. Structure annealed in 45 s, f = 3.51039. Structure annealed in 47 s, f = 35.4801. Structure annealed in 57 s, f = 9.14928. Structure annealed in 57 s, f = 47.4912. Structure annealed in 60 s, f = 61.8671. Structure annealed in 58 s, f = 45.6864. Structure annealed in 59 s, f = 282.031. Structure annealed in 54 s, f = 5.09169. Structure annealed in 55 s, f = 13.0066. Structure annealed in 56 s, f = 5.12078. Structure annealed in 61 s, f = 241.018. Structure annealed in 58 s, f = 22.3169. Structure annealed in 56 s, f = 4.36057. Structure annealed in 56 s, f = 9.09495. Structure annealed in 61 s, f = 273.775. Structure annealed in 58 s, f = 9.11940. Structure annealed in 55 s, f = 7.25426. Structure annealed in 58 s, f = 7.42347. Structure annealed in 49 s, f = 68.2179. Structure annealed in 46 s, f = 8.92195. Structure annealed in 55 s, f = 6.22407. Structure annealed in 58 s, f = 18.3041. Structure annealed in 58 s, f = 70.0526. Structure annealed in 55 s, f = 3.67057. Structure annealed in 58 s, f = 44.1058. Structure annealed in 56 s, f = 13.6781. Structure annealed in 57 s, f = 11.1051. Structure annealed in 56 s, f = 4.11558. Structure annealed in 47 s, f = 5.25342. Structure annealed in 47 s, f = 12.6370. Structure annealed in 47 s, f = 15.2081. Structure annealed in 49 s, f = 46.5765. Structure annealed in 59 s, f = 53.3400. Structure annealed in 56 s, f = 21.5438. Structure annealed in 56 s, f = 22.0777. Structure annealed in 55 s, f = 7.29509. 100 structures finished in 663 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.03 8 0.0149 0.47 4 9.7 0.30 4 1.4538 9.39 2 3.18 13 0.0171 0.51 3 10.6 0.30 2 1.2379 8.36 3 3.44 18 0.0174 0.30 4 11.3 0.25 6 1.4647 8.07 4 3.51 11 0.0159 0.49 6 10.7 0.30 5 1.6134 10.70 5 3.67 16 0.0168 0.44 6 12.4 0.27 3 1.3426 8.35 6 4.00 14 0.0170 0.50 6 12.8 0.31 5 1.5544 8.22 7 4.12 19 0.0171 0.35 7 13.1 0.33 5 1.5587 8.31 8 4.18 8 0.0170 0.43 9 11.8 0.32 5 1.7580 10.15 9 4.25 24 0.0251 0.61 3 12.1 0.28 3 1.3139 7.43 10 4.28 17 0.0207 0.62 6 12.7 0.30 6 1.6288 8.52 11 4.36 16 0.0198 0.43 6 11.9 0.28 10 1.9953 12.15 12 4.39 17 0.0166 0.29 9 13.6 0.33 5 1.6321 9.78 13 4.40 19 0.0207 0.46 7 12.1 0.33 5 1.6189 9.98 14 4.79 25 0.0197 0.41 9 13.5 0.30 8 2.0482 10.36 15 4.81 21 0.0245 0.59 4 13.0 0.32 5 1.7365 9.89 16 4.87 8 0.0161 0.50 14 13.4 0.37 5 1.5959 10.19 17 5.09 28 0.0223 0.44 5 14.6 0.26 6 1.9576 9.46 18 5.12 17 0.0231 0.59 7 13.6 0.30 5 1.6813 10.16 19 5.16 21 0.0280 0.95 5 12.4 0.33 4 1.5430 10.38 20 5.25 31 0.0246 0.52 8 15.9 0.26 5 1.7287 9.05 Ave 4.30 18 0.0197 0.50 6 12.6 0.30 5 1.6232 9.44 +/- 0.65 6 0.0037 0.14 3 1.4 0.03 2 0.2085 1.12 Min 3.03 8 0.0149 0.29 3 9.7 0.25 2 1.2379 7.43 Max 5.25 31 0.0280 0.95 14 15.9 0.37 10 2.0482 12.15 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: 707 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% Chemical shift list "at5g39720.prot" read, 1464 chemical shifts. Peak list "c13ar.peaks" read, 566 peaks, 38 assignments. 566 of 4476 peaks, 566 of 4476 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 1.16E+08 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 56 9.9% 3.00-3.99 A: 247 43.6% 4.00-4.99 A: 201 35.5% 5.00-5.99 A: 61 10.8% 6.00- A: 0 0.0% All: 566 100.0% 4476 of 4476 peaks, 4476 of 4476 assignments selected. 0 of 4476 peaks, 0 of 4476 assignments selected. Assignment of 4476 peaks deleted. 4476 of 4476 peaks, 4476 of 4476 assignments selected. Distance constraint file "cycle6.upl" read, 1323 upper limits, 1435 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1736 of 4476 peaks, 2131 of 6046 assignments selected. Peak list "n15no-cycle7.peaks" written, 1736 peaks, 1507 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1736 peaks, 1100 assignments. 2174 of 4476 peaks, 3143 of 6046 assignments selected. Peak list "c13no-cycle7.peaks" written, 2174 peaks, 2393 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2174 peaks, 1175 assignments. 566 of 4476 peaks, 772 of 6046 assignments selected. Peak list "c13ar-cycle7.peaks" written, 566 peaks, 374 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 566 peaks, 35 assignments. 2280 upper limits added, 4/114 at lower/upper bound, average 4.11 A. 491 duplicate distance constraints deleted. 161 ambiguous distance constraints replaced by 275 unambiguous ones. 569 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1334 upper limits, 1334 assignments. Distance bounds: -2.99 A: 33 2.5% 3.00-3.99 A: 492 36.9% 4.00-4.99 A: 546 40.9% 5.00-5.99 A: 263 19.7% 6.00- A: 0 0.0% All: 1334 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, 1334 upper limits, 1334 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 20.2152. Structure annealed in 55 s, f = 7.58412. Structure annealed in 61 s, f = 281.990. Structure annealed in 55 s, f = 11.6179. Structure annealed in 57 s, f = 19.9143. Structure annealed in 56 s, f = 33.9557. Structure annealed in 54 s, f = 12.5245. Structure annealed in 58 s, f = 47.6129. Structure annealed in 44 s, f = 8.25696. Structure annealed in 50 s, f = 222.782. Structure annealed in 55 s, f = 17.3892. Structure annealed in 54 s, f = 2.70397. Structure annealed in 57 s, f = 20.5853. Structure annealed in 56 s, f = 20.6064. Structure annealed in 55 s, f = 3.83711. Structure annealed in 55 s, f = 5.89862. Structure annealed in 55 s, f = 3.83908. Structure annealed in 60 s, f = 74.0117. Structure annealed in 45 s, f = 4.75745. Structure annealed in 47 s, f = 14.5850. Structure annealed in 54 s, f = 12.1462. Structure annealed in 56 s, f = 104.002. Structure annealed in 56 s, f = 5.31898. Structure annealed in 57 s, f = 43.8694. Structure annealed in 59 s, f = 123.576. Structure annealed in 58 s, f = 18.7922. Structure annealed in 59 s, f = 114.430. Structure annealed in 55 s, f = 20.5617. Structure annealed in 55 s, f = 25.3724. Structure annealed in 59 s, f = 66.5905. Structure annealed in 55 s, f = 2.46301. Structure annealed in 58 s, f = 37.6677. Structure annealed in 55 s, f = 3.47770. Structure annealed in 57 s, f = 37.0720. Structure annealed in 56 s, f = 5.71525. Structure annealed in 60 s, f = 57.7390. Structure annealed in 48 s, f = 77.4499. Structure annealed in 46 s, f = 4.80290. Structure annealed in 55 s, f = 13.0664. Structure annealed in 56 s, f = 11.9619. Structure annealed in 55 s, f = 3.39433. Structure annealed in 58 s, f = 69.4277. Structure annealed in 57 s, f = 32.1214. Structure annealed in 54 s, f = 6.74070. Structure annealed in 57 s, f = 24.0258. Structure annealed in 57 s, f = 7.78453. Structure annealed in 56 s, f = 18.2865. Structure annealed in 54 s, f = 12.8706. Structure annealed in 56 s, f = 8.79175. Structure annealed in 46 s, f = 4.72530. Structure annealed in 47 s, f = 7.30859. Structure annealed in 56 s, f = 4.52551. Structure annealed in 61 s, f = 272.891. Structure annealed in 56 s, f = 29.6455. Structure annealed in 56 s, f = 4.57682. Structure annealed in 56 s, f = 33.6051. Structure annealed in 57 s, f = 54.6961. Structure annealed in 56 s, f = 17.4532. Structure annealed in 56 s, f = 6.61627. Structure annealed in 56 s, f = 8.32452. Structure annealed in 55 s, f = 3.09478. Structure annealed in 56 s, f = 15.0633. Structure annealed in 57 s, f = 9.19433. Structure annealed in 56 s, f = 41.9651. Structure annealed in 49 s, f = 227.859. Structure annealed in 46 s, f = 14.2138. Structure annealed in 56 s, f = 33.7399. Structure annealed in 54 s, f = 10.1389. Structure annealed in 54 s, f = 2.99299. Structure annealed in 62 s, f = 297.640. Structure annealed in 57 s, f = 241.799. Structure annealed in 56 s, f = 4.59969. Structure annealed in 57 s, f = 43.3539. Structure annealed in 57 s, f = 20.6590. Structure annealed in 56 s, f = 15.2471. Structure annealed in 55 s, f = 4.68694. Structure annealed in 55 s, f = 3.54195. Structure annealed in 57 s, f = 14.2692. Structure annealed in 61 s, f = 278.709. Structure annealed in 54 s, f = 4.57490. Structure annealed in 57 s, f = 26.9660. Structure annealed in 56 s, f = 10.6660. Structure annealed in 48 s, f = 43.8645. Structure annealed in 48 s, f = 63.6475. Structure annealed in 53 s, f = 6.52848. Structure annealed in 54 s, f = 2.64946. Structure annealed in 55 s, f = 9.19143. Structure annealed in 56 s, f = 8.12632. Structure annealed in 55 s, f = 23.5093. Structure annealed in 56 s, f = 10.4851. Structure annealed in 55 s, f = 4.51017. Structure annealed in 58 s, f = 68.0530. Structure annealed in 53 s, f = 310.252. Structure annealed in 50 s, f = 66.8477. Structure annealed in 55 s, f = 33.0112. Structure annealed in 46 s, f = 5.08767. Structure annealed in 46 s, f = 7.87950. Structure annealed in 55 s, f = 6.10778. Structure annealed in 56 s, f = 45.7809. Structure annealed in 55 s, f = 48.8156. 100 structures finished in 664 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.46 8 0.0129 0.29 5 9.9 0.25 1 1.1234 6.05 2 2.65 10 0.0162 0.48 4 9.9 0.22 2 1.0250 5.19 3 2.70 8 0.0121 0.30 7 9.4 0.31 2 0.8863 6.29 4 2.99 14 0.0158 0.30 6 10.1 0.30 2 1.1145 6.44 5 3.09 7 0.0167 0.57 5 10.4 0.30 2 1.2586 7.11 6 3.39 22 0.0201 0.48 4 11.5 0.30 3 1.0926 6.11 7 3.48 9 0.0145 0.48 9 11.5 0.30 4 1.1736 6.65 8 3.54 9 0.0140 0.27 8 12.5 0.51 1 1.2553 9.41 9 3.84 19 0.0231 0.55 5 11.3 0.30 6 1.4813 7.25 10 3.84 20 0.0198 0.35 8 13.0 0.31 3 1.1510 5.35 11 4.51 24 0.0233 0.64 9 13.9 0.32 5 1.2445 6.22 12 4.53 17 0.0280 0.55 3 11.6 0.29 3 1.2386 6.00 13 4.57 20 0.0288 0.56 6 10.9 0.31 3 1.1131 6.85 14 4.58 18 0.0186 0.46 9 13.5 0.33 7 1.7062 7.76 15 4.60 17 0.0209 0.55 9 13.1 0.37 4 1.4225 7.25 16 4.69 19 0.0226 0.47 7 14.0 0.31 1 1.2965 7.57 17 4.73 27 0.0277 0.49 7 12.3 0.29 3 1.2254 6.46 18 4.76 25 0.0205 0.35 6 14.1 0.30 9 1.8059 7.46 19 4.80 23 0.0241 0.69 8 13.1 0.30 6 1.6543 9.31 20 5.09 20 0.0231 0.54 10 14.2 0.51 1 1.1472 5.08 Ave 3.94 17 0.0201 0.47 7 12.0 0.32 3 1.2708 6.79 +/- 0.82 6 0.0049 0.12 2 1.5 0.07 2 0.2286 1.14 Min 2.46 7 0.0121 0.27 3 9.4 0.22 1 0.8863 5.08 Max 5.09 27 0.0288 0.69 10 14.2 0.51 9 1.8059 9.41 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: 710 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, 1334 upper limits, 1334 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 17 LEU HB2 HB3 0.5231 20 ******************** swapped 18 HIS HB2 HB3 0.2629 20 ******************** swapped 40 PRO HB2 HB3 1.5330 20 ******************** swapped 40 PRO HG2 HG3 0.2760 20 ******************** swapped 42 ILE HG12 HG13 1.5028 20 -------------------- as input 48 PRO HG2 HG3 0.5155 20 -------------------- as input 48 PRO HD2 HD3 2.2427 20 -------------------- as input 50 PHE HB2 HB3 0.3889 20 -------------------- as input 77 MET HB2 HB3 0.6321 20 ******************** swapped 78 GLY HA2 HA3 0.2759 20 ******************** swapped 83 GLU HB2 HB3 0.6494 20 ******************** swapped 98 VAL QG1 QG2 6.0082 20 -------------------- as input 100 VAL QG1 QG2 3.8862 20 ******************** swapped 104 ARG HB2 HB3 0.3341 20 ******************** swapped 104 ARG HG2 HG3 1.3438 20 ******************** swapped 111 MET HB2 HB3 1.4950 20 -------------------- as input 114 LYS HB2 HB3 1.3037 20 ******************** swapped 17 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1464 chemical shifts. Macro file "finalstereo.cya" written, 17 stereospecific assignments. Number of modified constraints: 1345 Distance constraint file "final.upl" written, 1345 upper limits, 1345 assignments. Distance bounds: -2.99 A: 40 3.0% 3.00-3.99 A: 512 38.1% 4.00-4.99 A: 558 41.5% 5.00-5.99 A: 231 17.2% 6.00- A: 4 0.3% All: 1345 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 17 stereospecific assignments defined. Distance constraint file "final.upl" read, 1345 upper limits, 1345 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 15.6233. Structure annealed in 56 s, f = 1.87876. Structure annealed in 56 s, f = 10.6566. Structure annealed in 58 s, f = 5.99719. Structure annealed in 58 s, f = 2.93489. Structure annealed in 59 s, f = 66.3379. Structure annealed in 56 s, f = 4.00234. Structure annealed in 60 s, f = 24.1808. Structure annealed in 45 s, f = 17.4368. Structure annealed in 48 s, f = 41.4111. Structure annealed in 58 s, f = 2.91672. Structure annealed in 57 s, f = 4.37695. Structure annealed in 60 s, f = 45.9350. Structure annealed in 56 s, f = 2.75339. Structure annealed in 60 s, f = 35.3756. Structure annealed in 58 s, f = 5.19423. Structure annealed in 57 s, f = 3.05790. Structure annealed in 57 s, f = 12.4282. Structure annealed in 49 s, f = 11.7930. Structure annealed in 45 s, f = 1.84121. Structure annealed in 57 s, f = 1.29547. Structure annealed in 58 s, f = 6.72293. Structure annealed in 61 s, f = 216.356. Structure annealed in 59 s, f = 110.878. Structure annealed in 59 s, f = 5.30451. Structure annealed in 58 s, f = 36.3604. Structure annealed in 57 s, f = 6.28548. Structure annealed in 59 s, f = 12.6947. Structure annealed in 57 s, f = 3.33683. Structure annealed in 58 s, f = 58.8256. Structure annealed in 59 s, f = 2.03272. Structure annealed in 57 s, f = 3.45207. Structure annealed in 58 s, f = 1.90176. Structure annealed in 58 s, f = 16.4478. Structure annealed in 59 s, f = 7.56207. Structure annealed in 58 s, f = 1.85757. Structure annealed in 46 s, f = 4.73368. Structure annealed in 47 s, f = 7.56795. Structure annealed in 57 s, f = 6.86954. Structure annealed in 58 s, f = 6.15964. Structure annealed in 56 s, f = 13.7356. Structure annealed in 59 s, f = 47.8445. Structure annealed in 58 s, f = 19.1979. Structure annealed in 64 s, f = 253.060. Structure annealed in 56 s, f = 3.92857. Structure annealed in 58 s, f = 13.1148. Structure annealed in 48 s, f = 2.28871. Structure annealed in 51 s, f = 228.575. Structure annealed in 61 s, f = 228.524. Structure annealed in 58 s, f = 42.0205. Structure annealed in 57 s, f = 22.6469. Structure annealed in 56 s, f = 1.84021. Structure annealed in 58 s, f = 2.15777. Structure annealed in 57 s, f = 1.03104. Structure annealed in 59 s, f = 3.31876. Structure annealed in 57 s, f = 1.94929. Structure annealed in 57 s, f = 2.46471. Structure annealed in 57 s, f = 3.31115. Structure annealed in 59 s, f = 94.7820. Structure annealed in 55 s, f = 9.08093. Structure annealed in 56 s, f = 3.98964. Structure annealed in 57 s, f = 40.0093. Structure annealed in 58 s, f = 34.3444. Structure annealed in 58 s, f = 4.43443. Structure annealed in 48 s, f = 4.55123. Structure annealed in 48 s, f = 1.55535. Structure annealed in 59 s, f = 16.8284. Structure annealed in 54 s, f = 3.84266. Structure annealed in 55 s, f = 1.75708. Structure annealed in 58 s, f = 3.95354. Structure annealed in 59 s, f = 81.1037. Structure annealed in 57 s, f = 6.05883. Structure annealed in 61 s, f = 59.2241. Structure annealed in 59 s, f = 10.2254. Structure annealed in 57 s, f = 2.10138. Structure annealed in 60 s, f = 214.139. Structure annealed in 55 s, f = 12.5903. Structure annealed in 57 s, f = 38.9700. Structure annealed in 58 s, f = 11.6003. Structure annealed in 62 s, f = 220.956. Structure annealed in 57 s, f = 1.98939. Structure annealed in 57 s, f = 12.7492. Structure annealed in 49 s, f = 30.3305. Structure annealed in 46 s, f = 1.66475. Structure annealed in 56 s, f = 2.23454. Structure annealed in 56 s, f = 11.5399. Structure annealed in 58 s, f = 3.20455. Structure annealed in 59 s, f = 81.4125. Structure annealed in 62 s, f = 76.3575. Structure annealed in 58 s, f = 50.4130. Structure annealed in 58 s, f = 27.6929. Structure annealed in 56 s, f = 1.69922. Structure annealed in 56 s, f = 2.01134. Structure annealed in 52 s, f = 208.068. Structure annealed in 48 s, f = 45.4145. Structure annealed in 51 s, f = 53.6285. Structure annealed in 58 s, f = 32.7521. Structure annealed in 56 s, f = 3.05922. Structure annealed in 57 s, f = 2.60885. Structure annealed in 45 s, f = 2.65815. 100 structures finished in 676 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.03 4 0.0061 0.24 1 5.1 0.21 0 0.4881 3.44 2 1.30 2 0.0050 0.23 1 6.0 0.33 0 0.6568 4.34 3 1.56 4 0.0076 0.24 2 6.9 0.30 0 0.7927 4.88 4 1.66 5 0.0092 0.28 2 6.5 0.30 0 1.0046 4.89 5 1.70 5 0.0062 0.22 1 7.6 0.30 0 1.0140 4.62 6 1.76 1 0.0050 0.15 3 7.7 0.30 0 0.9789 4.85 7 1.84 6 0.0087 0.28 4 6.9 0.26 1 0.9555 6.90 8 1.84 4 0.0067 0.25 3 7.0 0.49 0 0.7897 4.66 9 1.86 9 0.0103 0.27 3 6.2 0.33 1 0.8276 6.45 10 1.88 7 0.0081 0.24 3 7.6 0.28 0 0.8406 3.66 11 1.90 9 0.0099 0.26 3 7.2 0.38 0 0.5820 4.57 12 1.95 7 0.0097 0.30 1 8.2 0.30 1 1.0915 5.56 13 1.99 3 0.0068 0.24 4 8.9 0.33 1 0.8492 5.08 14 2.01 10 0.0112 0.28 2 8.3 0.30 0 0.8204 4.34 15 2.03 9 0.0100 0.27 1 8.3 0.30 2 1.2225 9.47 16 2.10 5 0.0082 0.34 3 8.5 0.33 1 1.0208 6.02 17 2.16 6 0.0079 0.23 2 9.6 0.30 0 0.8034 3.95 18 2.23 7 0.0077 0.23 4 8.7 0.28 2 1.1757 5.58 19 2.29 12 0.0113 0.27 6 8.7 0.30 0 0.6965 3.69 20 2.46 7 0.0093 0.25 3 8.9 0.30 2 1.2914 5.94 Ave 1.88 6 0.0083 0.25 3 7.6 0.31 1 0.8951 5.14 +/- 0.32 3 0.0018 0.04 1 1.1 0.05 1 0.2049 1.35 Min 1.03 1 0.0050 0.15 1 5.1 0.21 0 0.4881 3.44 Max 2.46 12 0.0113 0.34 6 9.6 0.49 2 1.2914 9.47 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 ------ --- --- --- --- 1 110 30 9 4 (ASP 28, LYS 121, ALA 122, PHE 127) 2 113 30 8 2 (LYS 121, GLN 158) 3 115 28 9 1 (GLN 27) 4 113 30 9 1 (ARG 104) 5 105 36 10 2 (LEU 59, ILE 165) 6 107 35 6 5 (TYR 60, LYS 121, GLU 129, GLN 160, ASN 162) 7 121 27 5 0 8 111 35 6 1 (MET 126) 9 105 36 11 1 (ASP 123) 10 104 35 11 3 (ASP 123, ASP 125, ASP 172) 11 112 28 7 6 (HIS 7, PHE 26, GLN 27, LEU 55, LYS 121, ASN 162) 12 113 30 7 3 (GLN 27, LYS 121, ASP 123) 13 111 37 4 1 (LYS 155) 14 117 25 7 4 (ASP 13, SER 25, LYS 121, ASN 131) 15 113 31 9 0 16 111 30 10 2 (ARG 58, SER 166) 17 113 31 6 3 (LYS 56, ARG 58, LYS 155) 18 108 37 6 2 (ASP 125, MET 126) 19 110 29 13 1 (LYS 121) 20 114 26 9 4 (LYS 121, ALA 122, LYS 155, LYS 156) all 72.7% 20.5% 5.3% 1.5% Postscript file "rama.ps" written. Computation time for final structure calculation: 718 s Total computation time: 6440 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 02-Aug-2005 00:40:19