Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 04-Aug-2005 22:23:33 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node12.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node4.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node3.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, 1493 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 QE HZ 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 H HA QB QG QD LEU 55 H HA QB HG QQD LYS 56 H HA QB QG QD QE GLY 57 H QA ARG 58 QB QG QD TYR 60 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 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 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 QE HZ 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 HIS 139 HD2 HE1 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 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 H HA QB HIS 167 H 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 240 missing chemical shifts, completeness 75.0%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 N GLY 92 93.314 4.12 109.42 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 1116 0.006 0.006 0.045 0.014 3 0.030 2 1128 0.000 0.000 0.039 0.005 1 0.030 3 1128 0.007 0.038 41.410 1.270 2 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks H GLY 49 8.568 8.565 0.045 13 QE PHE 53 7.143 7.173 0.030 1 H ARG 58 8.176 8.137 0.039 2 N GLY 92 93.314 134.724 41.410 1 N THR 99 118.766 118.766 10.020 5 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 737 1 -0.045 H GLY 49 910 1 0.030 QE PHE 53 1185 3 -10.020 N THR 99 1524 3 41.410 N GLY 92 1883 1 -0.038 H ARG 58 1883 2 -0.039 H ARG 58 6 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1181 0.005 0.003 0.174 0.016 21 0.030 2 1283 -0.004 -0.005 0.244 0.015 3 0.030 3 1283 -0.045 -0.388 961.117 27.128 26 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 QD PHE 26 6.900 6.946 0.046 1 H GLN 27 6.971 6.972 0.047 3 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 1.549 1.585 0.082 2 H LYS 68 8.300 8.273 0.032 2 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 ARG 97 8.915 8.832 0.174 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 CA GLY 128 45.751 45.104 0.647 2 HB2 PHE 132 3.127 3.371 0.244 3 H ARG 137 7.475 7.413 0.062 1 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.216 8.190 0.053 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 37 329 1 -0.047 H GLN 27 382 1 -0.032 H LYS 68 617 1 -0.031 H ASP 88 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 2 0.244 HB2 PHE 132 971 2 0.244 HB2 PHE 132 973 2 0.244 HB2 PHE 132 996 1 -0.062 H ARG 137 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.046 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 1422 1 0.046 QD PHE 26 1529 1 -0.051 H PHE 50 1574 1 -0.049 H GLN 51 1758 1 0.082 HB3 GLN 51 1837 3 0.423 CG2 VAL 71 1897 3 -961.117 CG GLU 94 2087 1 -0.042 H ILE 144 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 -0.053 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 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 50 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 164 0.006 0.004 0.029 0.014 0 0.030 2 161 -0.007 -0.008 0.019 0.009 0 0.030 3 161 0.000 -0.010 0.396 0.062 4 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 PHE 53 131.523 131.127 0.396 5 1 shift with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 207 3 -0.396 CE1 PHE 53 208 3 -0.396 CE1 PHE 53 209 3 -0.396 CE1 PHE 53 695 3 -0.396 CE1 PHE 53 4 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 8 s, f = 5.54980. Structure minimized in 7 s, f = 6.77945. Structure minimized in 7 s, f = 5.26811. Structure minimized in 8 s, f = 4.21259. Structure minimized in 6 s, f = 3.58504. Structure minimized in 9 s, f = 5.54098. Structure minimized in 8 s, f = 3.68780. Structure minimized in 7 s, f = 3.39807. Structure minimized in 7 s, f = 3.19954. Structure minimized in 9 s, f = 3.02514. Structure minimized in 7 s, f = 5.86823. Structure minimized in 7 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 5 s, f = 4.28666. Structure minimized in 8 s, f = 3.69030. Structure minimized in 7 s, f = 3.28672. Structure minimized in 7 s, f = 6.20815. Structure minimized in 9 s, f = 4.17883. Structure minimized in 7 s, f = 2.78186. Structure minimized in 7 s, f = 6.04575. Structure minimized in 9 s, f = 5.22960. Structure minimized in 8 s, f = 2.29863. Structure minimized in 7 s, f = 2.24125. Structure minimized in 7 s, f = 3.04872. Structure minimized in 8 s, f = 6.69503. Structure minimized in 9 s, f = 5.12600. Structure minimized in 8 s, f = 5.15226. Structure minimized in 7 s, f = 3.65869. Structure minimized in 8 s, f = 7.16443. Structure minimized in 8 s, f = 4.27290. Structure minimized in 8 s, f = 5.54915. Structure minimized in 7 s, f = 3.57834. Structure minimized in 7 s, f = 4.04079. Structure minimized in 6 s, f = 2.78318. Structure minimized in 7 s, f = 3.63507. Structure minimized in 6 s, f = 2.92138. Structure minimized in 9 s, f = 4.04800. Structure minimized in 9 s, f = 3.80815. Structure minimized in 8 s, f = 3.51680. Structure minimized in 8 s, f = 4.88162. Structure minimized in 6 s, f = 2.25832. Structure minimized in 8 s, f = 4.69085. Structure minimized in 7 s, f = 3.13208. Structure minimized in 7 s, f = 3.05921. Structure minimized in 6 s, f = 4.43021. Structure minimized in 7 s, f = 2.63823. Structure minimized in 8 s, f = 6.61333. Structure minimized in 9 s, f = 2.88623. Structure minimized in 8 s, f = 4.60691. Structure minimized in 6 s, f = 3.60859. Structure minimized in 7 s, f = 3.21106. Structure minimized in 7 s, f = 4.49697. Structure minimized in 7 s, f = 4.49870. 100 structures finished in 85 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, 1493 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. - calibration: peaks select "** list=1" 1735 of 1735 peaks, 1735 of 1735 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1735 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. - calibration: peaks select "** list=2" 2218 of 3953 peaks, 2218 of 3953 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2218 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. - calibration: peaks select "** list=3" 568 of 4521 peaks, 568 of 4521 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 568 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% - calibration: peaks select ** 4521 of 4521 peaks, 4521 of 4521 assignments selected. - noeassign: peaks select none 0 of 4521 peaks, 0 of 4521 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4521 peaks deleted. - noeassign: peaks select "! *, *" 4521 of 4521 peaks, 4521 of 4521 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 2642 upper limits added, 8/31 at lower/upper bound, average 4.00 A. - noeassign: distance unique 157 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 734 of 2485 distance constraints, 2126 of 5905 assignments selected. - noeassign: distance combine sort=individual equal 734 constraints: 2 unchanged, 732 combined, 0 deleted. - noeassign: distance select "*, *" 2485 of 2485 distance constraints, 8025 of 8025 assignments selected. - noeassign: distance multiple 674 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1811 upper limits, 6779 assignments. - noeassign: caltab Distance bounds: -2.99 A: 64 3.5% 3.00-3.99 A: 1149 63.4% 4.00-4.99 A: 557 30.8% 5.00-5.99 A: 41 2.3% 6.00- A: 0 0.0% All: 1811 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, 1811 upper limits, 6779 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 97 s, f = 437.924. Structure annealed in 97 s, f = 403.383. Structure annealed in 93 s, f = 375.778. Structure annealed in 94 s, f = 431.077. Structure annealed in 95 s, f = 370.032. Structure annealed in 97 s, f = 259.426. Structure annealed in 95 s, f = 391.890. Structure annealed in 96 s, f = 297.485. Structure annealed in 92 s, f = 368.286. Structure annealed in 93 s, f = 373.157. Structure annealed in 93 s, f = 277.357. Structure annealed in 90 s, f = 381.048. Structure annealed in 95 s, f = 271.154. Structure annealed in 98 s, f = 543.875. Structure annealed in 97 s, f = 358.226. Structure annealed in 91 s, f = 344.430. Structure annealed in 99 s, f = 424.087. Structure annealed in 98 s, f = 442.870. Structure annealed in 94 s, f = 412.347. Structure annealed in 96 s, f = 406.343. Structure annealed in 92 s, f = 452.633. Structure annealed in 96 s, f = 391.954. Structure annealed in 95 s, f = 420.154. Structure annealed in 91 s, f = 360.382. Structure annealed in 95 s, f = 418.095. Structure annealed in 96 s, f = 462.419. Structure annealed in 96 s, f = 311.180. Structure annealed in 95 s, f = 417.572. Structure annealed in 96 s, f = 336.922. Structure annealed in 96 s, f = 440.139. Structure annealed in 93 s, f = 336.836. Structure annealed in 91 s, f = 386.084. Structure annealed in 92 s, f = 366.539. Structure annealed in 98 s, f = 638.498. Structure annealed in 95 s, f = 357.651. Structure annealed in 96 s, f = 381.304. Structure annealed in 95 s, f = 377.382. Structure annealed in 96 s, f = 461.536. Structure annealed in 98 s, f = 397.351. Structure annealed in 96 s, f = 428.955. Structure annealed in 97 s, f = 481.302. Structure annealed in 94 s, f = 356.199. Structure annealed in 97 s, f = 548.495. Structure annealed in 96 s, f = 371.199. Structure annealed in 94 s, f = 378.098. Structure annealed in 95 s, f = 330.624. Structure annealed in 97 s, f = 534.556. Structure annealed in 95 s, f = 382.946. Structure annealed in 96 s, f = 342.147. Structure annealed in 96 s, f = 341.024. Structure annealed in 102 s, f = 420.777. Structure annealed in 98 s, f = 336.187. Structure annealed in 93 s, f = 394.436. Structure annealed in 91 s, f = 397.025. Structure annealed in 94 s, f = 286.915. Structure annealed in 95 s, f = 348.109. Structure annealed in 99 s, f = 431.056. Structure annealed in 94 s, f = 318.474. Structure annealed in 94 s, f = 360.526. Structure annealed in 96 s, f = 362.261. Structure annealed in 95 s, f = 347.639. Structure annealed in 95 s, f = 387.883. Structure annealed in 100 s, f = 301.213. Structure annealed in 103 s, f = 362.969. Structure annealed in 97 s, f = 313.022. Structure annealed in 95 s, f = 313.385. Structure annealed in 96 s, f = 379.900. Structure annealed in 96 s, f = 372.772. Structure annealed in 98 s, f = 397.338. Structure annealed in 96 s, f = 384.010. Structure annealed in 93 s, f = 350.808. Structure annealed in 92 s, f = 369.323. Structure annealed in 96 s, f = 378.927. Structure annealed in 103 s, f = 392.398. Structure annealed in 95 s, f = 456.537. Structure annealed in 94 s, f = 389.810. Structure annealed in 95 s, f = 428.846. Structure annealed in 106 s, f = 429.067. Structure annealed in 95 s, f = 329.054. Structure annealed in 92 s, f = 295.536. Structure annealed in 93 s, f = 314.612. Structure annealed in 95 s, f = 316.597. Structure annealed in 97 s, f = 432.028. Structure annealed in 99 s, f = 661.055. Structure annealed in 96 s, f = 325.730. Structure annealed in 94 s, f = 457.758. Structure annealed in 106 s, f = 363.508. Structure annealed in 98 s, f = 476.543. Structure annealed in 95 s, f = 258.741. Structure annealed in 104 s, f = 393.134. Structure annealed in 94 s, f = 398.159. Structure annealed in 92 s, f = 387.183. Structure annealed in 92 s, f = 377.425. Structure annealed in 95 s, f = 410.073. Structure annealed in 97 s, f = 506.622. Structure annealed in 97 s, f = 413.953. Structure annealed in 93 s, f = 331.762. Structure annealed in 95 s, f = 376.670. Structure annealed in 106 s, f = 465.478. Structure annealed in 101 s, f = 424.326. 100 structures finished in 1000 s (10 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 258.74 6 0.1101 2.07 205 131.3 0.70 9512.7070 56.11 2 259.43 8 0.1096 3.13 224 132.9 0.75 9212.3700 53.42 3 271.15 10 0.1088 2.73 213 140.3 0.67 8814.1268 57.16 4 277.36 10 0.1126 3.33 214 132.8 0.73 7914.1460 60.26 5 286.91 15 0.1163 2.86 232 143.1 0.62 8913.0009 56.36 6 295.54 12 0.1183 3.40 207 136.7 0.91 7913.6030 50.72 7 297.48 14 0.1155 2.87 242 147.9 0.66 9414.3099 59.10 8 301.21 15 0.1194 2.99 204 141.2 0.86 9513.0881 48.29 9 311.18 15 0.1193 2.36 236 138.1 0.75 9215.0098 87.95 10 313.02 16 0.1191 2.92 238 149.9 0.93 9214.1823 48.20 11 313.38 13 0.1188 3.04 247 152.1 0.86 9614.0430 62.71 12 314.61 14 0.1165 2.69 229 143.7 0.78 10116.0990 84.62 13 316.60 12 0.1198 3.06 232 151.3 0.70 9515.1680116.56 14 318.47 14 0.1204 2.94 262 157.3 0.74 9314.6397 90.66 15 325.73 11 0.1172 3.01 305 178.7 1.15 9513.9994 57.54 16 329.05 18 0.1235 2.66 254 154.2 0.95 8913.8907 70.64 17 330.62 15 0.1163 2.76 235 145.4 0.74 9419.1486158.20 18 331.76 10 0.1190 2.51 256 150.4 0.71 9917.3007108.51 19 336.19 19 0.1218 3.48 257 150.0 0.78 9215.8939 67.41 20 336.84 14 0.1233 2.59 300 172.0 0.68 10414.0778 50.30 Ave 306.26 13 0.1173 2.87 240 147.5 0.78 9314.5402 72.24 +/- 24.01 3 0.0041 0.34 27 11.8 0.12 6 1.5629 27.61 Min 258.74 6 0.1088 2.07 204 131.3 0.62 7912.3700 48.20 Max 336.84 19 0.1235 3.48 305 178.7 1.15 10419.1486158.20 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: 1057 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle1.upl" read, 1811 upper limits, 6779 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2623 upper limits added, 9/26 at lower/upper bound, average 3.99 A. 461 duplicate distance constraints deleted. 625 of 2162 distance constraints, 743 of 2700 assignments selected. 625 constraints: 1 unchanged, 624 combined, 0 deleted. 2162 of 2162 distance constraints, 3441 of 3441 assignments selected. 566 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1596 upper limits, 2728 assignments. Distance bounds: -2.99 A: 70 4.4% 3.00-3.99 A: 1028 64.4% 4.00-4.99 A: 460 28.8% 5.00-5.99 A: 38 2.4% 6.00- A: 0 0.0% All: 1596 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, 1596 upper limits, 2728 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 66 s, f = 144.915. Structure annealed in 67 s, f = 152.942. Structure annealed in 63 s, f = 158.387. Structure annealed in 62 s, f = 128.242. Structure annealed in 65 s, f = 146.319. Structure annealed in 64 s, f = 100.441. Structure annealed in 64 s, f = 83.8718. Structure annealed in 64 s, f = 148.269. Structure annealed in 63 s, f = 127.797. Structure annealed in 61 s, f = 168.412. Structure annealed in 62 s, f = 110.657. Structure annealed in 66 s, f = 162.024. Structure annealed in 64 s, f = 163.513. Structure annealed in 62 s, f = 144.055. Structure annealed in 65 s, f = 157.094. Structure annealed in 65 s, f = 139.434. Structure annealed in 66 s, f = 156.817. Structure annealed in 63 s, f = 145.372. Structure annealed in 65 s, f = 119.928. Structure annealed in 64 s, f = 92.2052. Structure annealed in 63 s, f = 158.582. Structure annealed in 64 s, f = 158.466. Structure annealed in 63 s, f = 159.008. Structure annealed in 64 s, f = 103.458. Structure annealed in 62 s, f = 87.9003. Structure annealed in 65 s, f = 129.674. Structure annealed in 64 s, f = 153.788. Structure annealed in 66 s, f = 161.491. Structure annealed in 66 s, f = 174.751. Structure annealed in 66 s, f = 126.880. Structure annealed in 63 s, f = 147.968. Structure annealed in 62 s, f = 157.248. Structure annealed in 64 s, f = 90.6269. Structure annealed in 64 s, f = 105.771. Structure annealed in 63 s, f = 102.387. Structure annealed in 65 s, f = 126.870. Structure annealed in 63 s, f = 116.880. Structure annealed in 68 s, f = 218.331. Structure annealed in 64 s, f = 102.984. Structure annealed in 64 s, f = 117.928. Structure annealed in 61 s, f = 137.884. Structure annealed in 64 s, f = 115.339. Structure annealed in 64 s, f = 119.653. Structure annealed in 64 s, f = 102.599. Structure annealed in 65 s, f = 143.284. Structure annealed in 64 s, f = 158.534. Structure annealed in 69 s, f = 132.780. Structure annealed in 65 s, f = 125.962. Structure annealed in 66 s, f = 242.717. Structure annealed in 67 s, f = 175.839. Structure annealed in 63 s, f = 97.3510. Structure annealed in 63 s, f = 127.515. Structure annealed in 71 s, f = 114.619. Structure annealed in 65 s, f = 132.162. Structure annealed in 62 s, f = 105.009. Structure annealed in 65 s, f = 125.875. Structure annealed in 66 s, f = 172.664. Structure annealed in 65 s, f = 191.872. Structure annealed in 72 s, f = 98.9092. Structure annealed in 66 s, f = 163.844. Structure annealed in 62 s, f = 109.066. Structure annealed in 64 s, f = 154.345. Structure annealed in 66 s, f = 156.598. Structure annealed in 67 s, f = 156.435. Structure annealed in 72 s, f = 93.9571. Structure annealed in 66 s, f = 156.956. Structure annealed in 64 s, f = 97.9871. Structure annealed in 65 s, f = 174.361. Structure annealed in 67 s, f = 146.530. Structure annealed in 76 s, f = 108.723. Structure annealed in 65 s, f = 219.699. Structure annealed in 65 s, f = 206.352. Structure annealed in 66 s, f = 182.949. Structure annealed in 66 s, f = 98.1026. Structure annealed in 67 s, f = 170.524. Structure annealed in 66 s, f = 139.270. Structure annealed in 67 s, f = 140.197. Structure annealed in 76 s, f = 101.384. Structure annealed in 66 s, f = 157.862. Structure annealed in 76 s, f = 102.913. Structure annealed in 62 s, f = 106.160. Structure annealed in 63 s, f = 128.237. Structure annealed in 65 s, f = 120.783. Structure annealed in 66 s, f = 96.2093. Structure annealed in 67 s, f = 218.069. Structure annealed in 65 s, f = 103.211. Structure annealed in 64 s, f = 101.309. Structure annealed in 65 s, f = 116.183. Structure annealed in 73 s, f = 106.399. Structure annealed in 78 s, f = 163.821. Structure annealed in 62 s, f = 94.9755. Structure annealed in 64 s, f = 98.4935. Structure annealed in 64 s, f = 183.631. Structure annealed in 64 s, f = 115.188. Structure annealed in 65 s, f = 138.668. Structure annealed in 63 s, f = 99.9246. Structure annealed in 66 s, f = 136.327. Structure annealed in 63 s, f = 101.900. Structure annealed in 63 s, f = 162.613. Structure annealed in 53 s, f = 146.724. 100 structures finished in 686 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 83.87 17 0.1015 1.69 72 54.6 0.56 38 5.3987 43.24 2 87.90 15 0.1006 1.88 59 59.8 0.51 39 6.6848 46.91 3 90.63 14 0.1076 1.64 68 59.4 0.54 46 4.9135 25.64 4 92.21 16 0.1062 1.85 72 56.6 0.53 46 5.9555 41.20 5 93.96 16 0.1064 1.86 70 58.1 0.50 41 5.9888 43.40 6 94.98 15 0.1091 1.84 78 61.9 0.60 50 5.2021 19.67 7 96.21 19 0.1096 1.85 72 57.9 0.63 42 5.9180 40.88 8 97.35 19 0.1065 1.63 84 60.4 0.72 55 6.7541 34.57 9 97.99 20 0.1096 1.70 85 63.3 0.50 50 5.8310 27.14 10 98.10 19 0.1115 1.81 82 62.3 0.61 45 5.3158 35.67 11 98.49 18 0.1126 1.89 69 57.0 0.59 51 5.2061 22.18 12 98.91 14 0.1086 1.77 79 65.9 0.55 48 6.1271 37.95 13 99.92 24 0.1124 1.93 68 57.4 0.54 42 5.9884 37.53 14 100.44 24 0.1135 1.89 81 59.8 0.52 37 5.4189 34.48 15 101.31 17 0.1128 1.91 60 54.2 0.68 42 6.6988 43.87 16 101.38 18 0.1161 1.83 65 63.0 0.49 49 5.2591 19.50 17 101.90 23 0.1097 1.72 88 63.1 0.50 46 6.6651 43.49 18 102.39 17 0.1109 1.78 75 59.7 0.60 43 6.7872 32.09 19 102.60 19 0.1126 1.91 90 65.4 0.62 45 5.3932 22.14 20 102.91 14 0.1098 1.86 73 60.3 0.57 53 7.5422 44.37 Ave 97.17 18 0.1094 1.81 75 60.0 0.57 45 5.9524 34.80 +/- 5.09 3 0.0038 0.09 9 3.2 0.06 5 0.6895 8.86 Min 83.87 14 0.1006 1.63 59 54.2 0.49 37 4.9135 19.50 Max 102.91 24 0.1161 1.93 90 65.9 0.72 55 7.5422 46.91 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: 735 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle2.upl" read, 1596 upper limits, 2728 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2510 upper limits added, 9/26 at lower/upper bound, average 3.97 A. 484 duplicate distance constraints deleted. 560 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1466 upper limits, 1712 assignments. Distance bounds: -2.99 A: 55 3.8% 3.00-3.99 A: 714 48.7% 4.00-4.99 A: 614 41.9% 5.00-5.99 A: 83 5.7% 6.00- A: 0 0.0% All: 1466 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, 1466 upper limits, 1712 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 58 s, f = 97.0928. Structure annealed in 60 s, f = 96.5955. Structure annealed in 57 s, f = 98.4588. Structure annealed in 56 s, f = 120.634. Structure annealed in 63 s, f = 318.337. Structure annealed in 65 s, f = 530.974. Structure annealed in 63 s, f = 369.154. Structure annealed in 60 s, f = 95.3161. Structure annealed in 62 s, f = 448.074. Structure annealed in 58 s, f = 107.142. Structure annealed in 58 s, f = 86.7548. Structure annealed in 54 s, f = 76.0789. Structure annealed in 60 s, f = 92.3041. Structure annealed in 61 s, f = 354.801. Structure annealed in 62 s, f = 276.973. Structure annealed in 58 s, f = 95.0665. Structure annealed in 59 s, f = 120.011. Structure annealed in 62 s, f = 148.016. Structure annealed in 63 s, f = 456.472. Structure annealed in 59 s, f = 103.702. Structure annealed in 60 s, f = 360.430. Structure annealed in 57 s, f = 99.0420. Structure annealed in 58 s, f = 79.7435. Structure annealed in 61 s, f = 90.1370. Structure annealed in 59 s, f = 363.383. Structure annealed in 58 s, f = 114.283. Structure annealed in 57 s, f = 96.8156. Structure annealed in 59 s, f = 105.811. Structure annealed in 59 s, f = 93.8110. Structure annealed in 61 s, f = 113.352. Structure annealed in 59 s, f = 358.604. Structure annealed in 59 s, f = 85.3538. Structure annealed in 60 s, f = 97.7201. Structure annealed in 58 s, f = 99.8366. Structure annealed in 62 s, f = 355.199. Structure annealed in 58 s, f = 100.958. Structure annealed in 58 s, f = 85.3597. Structure annealed in 59 s, f = 82.4874. Structure annealed in 59 s, f = 112.284. Structure annealed in 60 s, f = 353.119. Structure annealed in 61 s, f = 105.220. Structure annealed in 62 s, f = 90.9002. Structure annealed in 64 s, f = 350.780. Structure annealed in 60 s, f = 103.534. Structure annealed in 64 s, f = 460.127. Structure annealed in 57 s, f = 94.9800. Structure annealed in 59 s, f = 93.3402. Structure annealed in 63 s, f = 339.873. Structure annealed in 62 s, f = 444.183. Structure annealed in 58 s, f = 77.9484. Structure annealed in 65 s, f = 74.7817. Structure annealed in 61 s, f = 423.036. Structure annealed in 66 s, f = 86.9167. Structure annealed in 58 s, f = 82.3928. Structure annealed in 60 s, f = 100.506. Structure annealed in 62 s, f = 349.761. Structure annealed in 61 s, f = 429.703. Structure annealed in 59 s, f = 80.2126. Structure annealed in 59 s, f = 77.9370. Structure annealed in 57 s, f = 116.331. Structure annealed in 61 s, f = 148.632. Structure annealed in 60 s, f = 327.157. Structure annealed in 61 s, f = 384.745. Structure annealed in 71 s, f = 200.778. Structure annealed in 73 s, f = 481.773. Structure annealed in 61 s, f = 135.719. Structure annealed in 59 s, f = 103.396. Structure annealed in 60 s, f = 118.391. Structure annealed in 58 s, f = 84.8206. Structure annealed in 61 s, f = 86.4875. Structure annealed in 57 s, f = 96.7903. Structure annealed in 58 s, f = 148.413. Structure annealed in 59 s, f = 81.8511. Structure annealed in 59 s, f = 91.2990. Structure annealed in 60 s, f = 409.130. Structure annealed in 62 s, f = 411.707. Structure annealed in 58 s, f = 97.2181. Structure annealed in 63 s, f = 337.994. Structure annealed in 69 s, f = 80.3400. Structure annealed in 73 s, f = 109.445. Structure annealed in 61 s, f = 355.817. Structure annealed in 61 s, f = 278.070. Structure annealed in 58 s, f = 94.1353. Structure annealed in 61 s, f = 342.604. Structure annealed in 59 s, f = 98.4155. Structure annealed in 59 s, f = 90.1009. Structure annealed in 61 s, f = 99.7423. Structure annealed in 58 s, f = 76.6044. Structure annealed in 71 s, f = 81.7509. Structure annealed in 74 s, f = 164.894. Structure annealed in 60 s, f = 109.388. Structure annealed in 65 s, f = 430.044. Structure annealed in 59 s, f = 89.6542. Structure annealed in 58 s, f = 96.7787. Structure annealed in 62 s, f = 434.021. Structure annealed in 57 s, f = 92.0338. Structure annealed in 58 s, f = 95.7027. Structure annealed in 59 s, f = 151.554. Structure annealed in 74 s, f = 347.338. Structure annealed in 76 s, f = 344.822. 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 74.78 42 0.1260 1.35 62 50.4 0.67 34 4.6534 22.88 2 76.08 46 0.1290 1.34 56 46.4 0.71 33 4.7454 26.94 3 76.60 45 0.1297 1.38 55 49.6 0.40 47 4.8844 24.67 4 77.94 37 0.1273 1.47 66 52.4 0.56 35 5.0056 23.92 5 77.95 44 0.1257 1.39 72 57.8 0.62 33 4.9720 38.14 6 79.74 53 0.1311 1.34 66 56.6 0.57 32 4.2539 29.71 7 80.21 42 0.1289 1.40 84 57.2 0.63 37 4.6382 22.78 8 80.34 42 0.1287 1.56 73 57.0 0.59 35 4.8142 30.44 9 81.75 45 0.1305 1.37 71 55.8 0.52 39 4.9779 23.64 10 81.85 42 0.1290 1.49 72 57.3 0.66 45 5.2606 33.31 11 82.39 49 0.1304 1.24 79 59.7 0.62 44 4.8349 29.73 12 82.49 45 0.1313 1.36 67 56.9 0.69 37 5.0085 35.74 13 84.82 47 0.1305 1.32 70 59.2 0.70 39 5.7036 41.24 14 85.35 47 0.1340 1.43 74 56.0 0.64 39 5.0621 27.57 15 85.36 46 0.1313 1.46 66 60.0 0.64 37 5.1843 36.96 16 86.49 45 0.1339 1.39 76 62.7 0.54 39 4.7288 24.33 17 86.75 44 0.1309 1.44 73 62.5 0.60 42 5.5584 39.14 18 86.92 50 0.1322 1.44 76 62.8 0.68 45 5.1849 37.72 19 89.65 58 0.1389 1.86 75 56.5 0.68 35 4.5769 25.98 20 90.10 54 0.1405 1.75 76 60.6 0.49 35 4.4996 23.47 Ave 82.38 46 0.1310 1.44 70 56.9 0.61 38 4.9274 29.91 +/- 4.36 5 0.0036 0.14 7 4.3 0.08 4 0.3386 6.10 Min 74.78 37 0.1257 1.24 55 46.4 0.40 32 4.2539 22.78 Max 90.10 58 0.1405 1.86 84 62.8 0.71 47 5.7036 41.24 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: 710 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle3.upl" read, 1466 upper limits, 1712 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2516 upper limits added, 7/65 at lower/upper bound, average 4.09 A. 502 duplicate distance constraints deleted. 561 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1453 upper limits, 1685 assignments. Distance bounds: -2.99 A: 43 3.0% 3.00-3.99 A: 569 39.2% 4.00-4.99 A: 657 45.2% 5.00-5.99 A: 184 12.7% 6.00- A: 0 0.0% All: 1453 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, 1453 upper limits, 1685 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 22.7185. Structure annealed in 57 s, f = 23.8833. Structure annealed in 55 s, f = 39.3939. Structure annealed in 54 s, f = 29.7025. Structure annealed in 56 s, f = 19.1437. Structure annealed in 57 s, f = 35.0758. Structure annealed in 57 s, f = 28.8974. Structure annealed in 58 s, f = 98.3234. Structure annealed in 60 s, f = 275.761. Structure annealed in 54 s, f = 17.2494. Structure annealed in 60 s, f = 264.358. Structure annealed in 60 s, f = 278.384. Structure annealed in 57 s, f = 15.4815. Structure annealed in 55 s, f = 18.2591. Structure annealed in 59 s, f = 39.9236. Structure annealed in 55 s, f = 16.0607. Structure annealed in 55 s, f = 17.3154. Structure annealed in 56 s, f = 25.8755. Structure annealed in 62 s, f = 293.613. Structure annealed in 55 s, f = 13.1665. Structure annealed in 56 s, f = 46.0437. Structure annealed in 54 s, f = 15.7957. Structure annealed in 57 s, f = 21.9273. Structure annealed in 59 s, f = 79.1623. Structure annealed in 57 s, f = 17.0347. Structure annealed in 55 s, f = 72.6773. Structure annealed in 57 s, f = 15.6335. Structure annealed in 56 s, f = 37.9596. Structure annealed in 56 s, f = 134.679. Structure annealed in 57 s, f = 21.6739. Structure annealed in 59 s, f = 263.274. Structure annealed in 60 s, f = 132.604. Structure annealed in 61 s, f = 47.6995. Structure annealed in 58 s, f = 19.9032. Structure annealed in 58 s, f = 33.7693. Structure annealed in 55 s, f = 41.3074. Structure annealed in 56 s, f = 19.7094. Structure annealed in 60 s, f = 36.6474. Structure annealed in 55 s, f = 23.3840. Structure annealed in 56 s, f = 36.5696. Structure annealed in 56 s, f = 29.7282. Structure annealed in 61 s, f = 246.036. Structure annealed in 59 s, f = 246.133. Structure annealed in 58 s, f = 13.1530. Structure annealed in 64 s, f = 365.047. Structure annealed in 61 s, f = 254.950. Structure annealed in 60 s, f = 310.879. Structure annealed in 65 s, f = 19.9921. Structure annealed in 57 s, f = 34.7335. Structure annealed in 64 s, f = 51.5806. Structure annealed in 56 s, f = 64.2247. Structure annealed in 55 s, f = 21.7415. Structure annealed in 55 s, f = 16.5411. Structure annealed in 58 s, f = 29.9575. Structure annealed in 61 s, f = 95.3981. Structure annealed in 57 s, f = 16.0369. Structure annealed in 56 s, f = 18.1758. Structure annealed in 57 s, f = 42.2642. Structure annealed in 76 s, f = 242.383. Structure annealed in 67 s, f = 43.1556. Structure annealed in 58 s, f = 95.6038. Structure annealed in 56 s, f = 44.9719. Structure annealed in 59 s, f = 343.619. Structure annealed in 57 s, f = 29.4251. Structure annealed in 58 s, f = 36.8025. Structure annealed in 56 s, f = 22.5509. Structure annealed in 57 s, f = 21.1972. Structure annealed in 60 s, f = 198.063. Structure annealed in 68 s, f = 33.5319. Structure annealed in 71 s, f = 61.5638. Structure annealed in 55 s, f = 15.5114. Structure annealed in 57 s, f = 16.9772. Structure annealed in 60 s, f = 262.527. Structure annealed in 57 s, f = 37.8534. Structure annealed in 55 s, f = 28.8195. Structure annealed in 57 s, f = 11.6650. Structure annealed in 58 s, f = 31.5226. Structure annealed in 56 s, f = 17.7020. Structure annealed in 69 s, f = 27.6421. Structure annealed in 68 s, f = 19.1214. Structure annealed in 58 s, f = 111.781. Structure annealed in 56 s, f = 15.3982. Structure annealed in 57 s, f = 25.5692. Structure annealed in 56 s, f = 13.5260. Structure annealed in 58 s, f = 112.177. Structure annealed in 56 s, f = 16.1050. Structure annealed in 60 s, f = 229.919. Structure annealed in 56 s, f = 16.1500. Structure annealed in 57 s, f = 12.5882. Structure annealed in 55 s, f = 9.68049. Structure annealed in 70 s, f = 19.1732. Structure annealed in 70 s, f = 81.2877. Structure annealed in 57 s, f = 15.3519. Structure annealed in 59 s, f = 81.9319. Structure annealed in 57 s, f = 17.8895. Structure annealed in 54 s, f = 42.6202. Structure annealed in 57 s, f = 65.8111. Structure annealed in 56 s, f = 19.7778. Structure annealed in 51 s, f = 276.840. Structure annealed in 51 s, f = 244.597. 100 structures finished in 624 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.68 8 0.0305 0.50 13 20.4 0.42 12 2.5462 14.18 2 11.67 11 0.0366 0.75 17 23.4 0.42 11 2.3882 15.04 3 12.59 10 0.0355 0.67 22 23.2 0.38 9 2.7609 15.64 4 13.15 8 0.0353 0.60 22 26.9 0.51 15 2.6111 14.48 5 13.17 11 0.0354 0.50 23 24.9 0.47 14 2.8282 17.01 6 13.53 10 0.0417 0.93 19 22.8 0.43 15 2.5701 15.75 7 15.35 13 0.0408 0.94 16 24.7 0.79 16 2.8048 16.32 8 15.40 14 0.0430 1.01 25 27.1 0.42 16 2.8140 15.59 9 15.48 14 0.0403 0.61 28 26.8 0.42 20 3.0581 16.22 10 15.51 16 0.0442 0.76 22 25.6 0.42 19 2.9052 14.83 11 15.63 12 0.0343 0.67 22 27.0 0.86 16 3.2178 25.72 12 15.80 17 0.0447 0.86 22 25.2 0.59 17 2.7594 16.42 13 16.04 10 0.0376 0.54 23 27.7 0.42 17 3.5641 30.04 14 16.06 16 0.0431 1.10 21 27.6 0.51 15 2.9623 15.74 15 16.11 12 0.0377 0.68 31 29.5 0.61 16 3.1651 15.83 16 16.15 19 0.0409 0.68 20 26.1 0.86 13 2.9694 25.29 17 16.54 10 0.0436 1.09 30 27.4 0.38 16 2.9060 17.80 18 16.98 15 0.0415 0.87 23 28.6 0.79 20 2.7923 15.63 19 17.03 22 0.0493 0.86 17 25.7 0.39 16 3.0500 17.18 20 17.25 21 0.0493 1.08 24 25.1 0.42 18 2.9063 18.28 Ave 14.96 13 0.0403 0.78 22 25.8 0.52 16 2.8790 17.65 +/- 1.95 4 0.0048 0.19 4 2.1 0.16 3 0.2561 4.14 Min 9.68 8 0.0305 0.50 13 20.4 0.38 9 2.3882 14.18 Max 17.25 22 0.0493 1.10 31 29.5 0.86 20 3.5641 30.04 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: 670 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle4.upl" read, 1453 upper limits, 1685 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2490 upper limits added, 6/84 at lower/upper bound, average 4.11 A. 519 duplicate distance constraints deleted. 556 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1415 upper limits, 1578 assignments. Distance bounds: -2.99 A: 39 2.8% 3.00-3.99 A: 530 37.5% 4.00-4.99 A: 616 43.5% 5.00-5.99 A: 230 16.3% 6.00- A: 0 0.0% All: 1415 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, 1415 upper limits, 1578 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 272.916. Structure annealed in 55 s, f = 7.23469. Structure annealed in 52 s, f = 10.6236. Structure annealed in 53 s, f = 7.47896. Structure annealed in 55 s, f = 6.96593. Structure annealed in 56 s, f = 23.6115. Structure annealed in 54 s, f = 8.90887. Structure annealed in 56 s, f = 17.8590. Structure annealed in 55 s, f = 21.9107. Structure annealed in 55 s, f = 20.9778. Structure annealed in 54 s, f = 13.0411. Structure annealed in 54 s, f = 16.0394. Structure annealed in 56 s, f = 22.0968. Structure annealed in 57 s, f = 27.4559. Structure annealed in 55 s, f = 10.5209. Structure annealed in 59 s, f = 253.128. Structure annealed in 56 s, f = 13.7808. Structure annealed in 56 s, f = 19.3886. Structure annealed in 55 s, f = 25.7457. Structure annealed in 55 s, f = 27.0286. Structure annealed in 52 s, f = 8.09559. Structure annealed in 55 s, f = 18.7350. Structure annealed in 57 s, f = 12.7989. Structure annealed in 55 s, f = 6.42815. Structure annealed in 54 s, f = 7.86287. Structure annealed in 60 s, f = 186.593. Structure annealed in 54 s, f = 13.7174. Structure annealed in 56 s, f = 20.7624. Structure annealed in 56 s, f = 11.3297. Structure annealed in 54 s, f = 7.55766. Structure annealed in 56 s, f = 73.0614. Structure annealed in 59 s, f = 255.504. Structure annealed in 54 s, f = 15.7110. Structure annealed in 61 s, f = 182.615. Structure annealed in 55 s, f = 9.60696. Structure annealed in 56 s, f = 6.63535. Structure annealed in 54 s, f = 17.3616. Structure annealed in 57 s, f = 16.6897. Structure annealed in 56 s, f = 18.2375. Structure annealed in 54 s, f = 31.3942. Structure annealed in 54 s, f = 9.82636. Structure annealed in 54 s, f = 11.5134. Structure annealed in 56 s, f = 6.53899. Structure annealed in 60 s, f = 228.791. Structure annealed in 55 s, f = 11.9007. Structure annealed in 56 s, f = 15.7268. Structure annealed in 57 s, f = 15.8301. Structure annealed in 57 s, f = 64.3454. Structure annealed in 58 s, f = 22.8226. Structure annealed in 59 s, f = 103.473. Structure annealed in 59 s, f = 43.0807. Structure annealed in 59 s, f = 216.214. Structure annealed in 55 s, f = 9.89080. Structure annealed in 55 s, f = 17.2603. Structure annealed in 60 s, f = 17.6532. Structure annealed in 56 s, f = 16.3883. Structure annealed in 57 s, f = 9.00580. Structure annealed in 55 s, f = 10.8102. Structure annealed in 57 s, f = 51.5308. Structure annealed in 56 s, f = 14.8862. Structure annealed in 63 s, f = 5.49004. Structure annealed in 54 s, f = 20.5545. Structure annealed in 55 s, f = 13.7125. Structure annealed in 58 s, f = 111.033. Structure annealed in 55 s, f = 8.81863. Structure annealed in 56 s, f = 7.72787. Structure annealed in 57 s, f = 18.7677. Structure annealed in 57 s, f = 22.3561. Structure annealed in 64 s, f = 7.74446. Structure annealed in 55 s, f = 13.7212. Structure annealed in 55 s, f = 73.7911. Structure annealed in 55 s, f = 7.12293. Structure annealed in 67 s, f = 15.8018. Structure annealed in 53 s, f = 23.4981. Structure annealed in 56 s, f = 35.9234. Structure annealed in 57 s, f = 26.3659. Structure annealed in 55 s, f = 8.12752. Structure annealed in 56 s, f = 17.9442. Structure annealed in 54 s, f = 4.33838. Structure annealed in 66 s, f = 11.5734. Structure annealed in 55 s, f = 80.1653. Structure annealed in 55 s, f = 46.7796. Structure annealed in 53 s, f = 11.9748. Structure annealed in 56 s, f = 9.44964. Structure annealed in 56 s, f = 6.96335. Structure annealed in 62 s, f = 365.156. Structure annealed in 57 s, f = 33.5843. Structure annealed in 57 s, f = 7.64262. Structure annealed in 67 s, f = 10.5135. Structure annealed in 69 s, f = 55.8147. Structure annealed in 57 s, f = 119.624. Structure annealed in 54 s, f = 34.6672. Structure annealed in 53 s, f = 4.76265. Structure annealed in 57 s, f = 12.5858. Structure annealed in 56 s, f = 22.4074. Structure annealed in 55 s, f = 22.4680. Structure annealed in 58 s, f = 117.332. Structure annealed in 54 s, f = 17.5339. Structure annealed in 67 s, f = 7.25329. Structure annealed in 60 s, f = 19.0545. 100 structures finished in 615 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.34 20 0.0155 0.36 9 12.0 0.37 9 1.7858 12.40 2 4.76 18 0.0152 0.23 8 13.2 0.39 10 1.9882 14.09 3 5.49 23 0.0205 0.45 11 14.4 0.38 6 1.7565 12.72 4 6.43 26 0.0244 0.52 9 16.4 0.37 8 2.0037 12.55 5 6.54 35 0.0247 0.49 15 15.5 0.32 9 1.9882 9.97 6 6.64 24 0.0192 0.33 9 15.6 0.34 9 2.6026 17.44 7 6.96 30 0.0269 0.56 12 13.9 0.39 10 2.2086 14.70 8 6.97 25 0.0222 0.43 14 14.7 0.39 9 2.3380 14.68 9 7.12 36 0.0258 0.52 13 16.6 0.33 10 2.1561 9.69 10 7.23 31 0.0213 0.51 17 16.6 0.46 6 2.2288 15.62 11 7.25 33 0.0222 0.47 10 16.3 0.38 10 2.6388 15.49 12 7.48 34 0.0236 0.48 13 16.0 0.51 9 2.3261 16.20 13 7.56 39 0.0338 0.75 9 15.0 0.36 7 1.9839 14.91 14 7.64 30 0.0255 0.53 13 17.9 0.33 9 2.3165 16.07 15 7.73 42 0.0299 0.61 13 17.0 0.32 10 2.0488 9.82 16 7.74 29 0.0261 0.68 15 17.7 0.50 8 2.0284 13.22 17 7.86 31 0.0277 0.61 15 17.7 0.43 6 1.7956 10.09 18 8.10 43 0.0289 0.53 7 17.9 0.38 14 2.5180 13.69 19 8.13 42 0.0321 0.57 14 18.2 0.32 11 1.9394 10.02 20 8.82 52 0.0298 0.52 10 18.5 0.51 5 2.4477 20.33 Ave 7.04 32 0.0248 0.51 12 16.0 0.39 9 2.1550 13.69 +/- 1.09 8 0.0049 0.11 3 1.7 0.06 2 0.2603 2.79 Min 4.34 18 0.0152 0.23 7 12.0 0.32 5 1.7565 9.69 Max 8.82 52 0.0338 0.75 17 18.5 0.51 14 2.6388 20.33 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: 659 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle5.upl" read, 1415 upper limits, 1578 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2475 upper limits added, 5/108 at lower/upper bound, average 4.12 A. 535 duplicate distance constraints deleted. 550 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1390 upper limits, 1507 assignments. Distance bounds: -2.99 A: 40 2.9% 3.00-3.99 A: 524 37.7% 4.00-4.99 A: 581 41.8% 5.00-5.99 A: 245 17.6% 6.00- A: 0 0.0% All: 1390 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, 1390 upper limits, 1507 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 4.95872. Structure annealed in 56 s, f = 6.68976. Structure annealed in 54 s, f = 23.6364. Structure annealed in 51 s, f = 3.44604. Structure annealed in 54 s, f = 15.5370. Structure annealed in 56 s, f = 18.9895. Structure annealed in 60 s, f = 243.432. Structure annealed in 54 s, f = 14.6353. Structure annealed in 51 s, f = 6.14256. Structure annealed in 54 s, f = 9.59538. Structure annealed in 52 s, f = 5.30085. Structure annealed in 54 s, f = 21.0071. Structure annealed in 54 s, f = 5.65716. Structure annealed in 52 s, f = 5.00177. Structure annealed in 56 s, f = 6.33834. Structure annealed in 56 s, f = 69.2179. Structure annealed in 54 s, f = 55.8347. Structure annealed in 56 s, f = 11.1078. Structure annealed in 56 s, f = 5.37504. Structure annealed in 55 s, f = 18.2502. Structure annealed in 52 s, f = 7.74433. Structure annealed in 51 s, f = 4.45090. Structure annealed in 53 s, f = 5.99404. Structure annealed in 54 s, f = 5.60005. Structure annealed in 54 s, f = 8.37853. Structure annealed in 58 s, f = 152.814. Structure annealed in 58 s, f = 208.996. Structure annealed in 60 s, f = 252.173. Structure annealed in 60 s, f = 150.876. Structure annealed in 55 s, f = 4.25393. Structure annealed in 55 s, f = 11.1347. Structure annealed in 55 s, f = 13.0092. Structure annealed in 54 s, f = 12.4263. Structure annealed in 54 s, f = 10.1456. Structure annealed in 52 s, f = 5.10861. Structure annealed in 54 s, f = 7.74620. Structure annealed in 55 s, f = 11.4515. Structure annealed in 55 s, f = 90.3143. Structure annealed in 56 s, f = 9.91227. Structure annealed in 55 s, f = 11.3792. Structure annealed in 57 s, f = 5.23460. Structure annealed in 54 s, f = 16.2717. Structure annealed in 59 s, f = 7.51458. Structure annealed in 58 s, f = 129.992. Structure annealed in 53 s, f = 10.4315. Structure annealed in 57 s, f = 39.2021. Structure annealed in 55 s, f = 11.3565. Structure annealed in 54 s, f = 6.35216. Structure annealed in 54 s, f = 7.76410. Structure annealed in 55 s, f = 11.9348. Structure annealed in 53 s, f = 5.37630. Structure annealed in 54 s, f = 5.83158. Structure annealed in 65 s, f = 14.0101. Structure annealed in 54 s, f = 17.7288. Structure annealed in 63 s, f = 5.77647. Structure annealed in 54 s, f = 5.90536. Structure annealed in 53 s, f = 7.08689. Structure annealed in 55 s, f = 8.95978. Structure annealed in 54 s, f = 6.51120. Structure annealed in 54 s, f = 3.57123. Structure annealed in 53 s, f = 7.62274. Structure annealed in 55 s, f = 7.54663. Structure annealed in 54 s, f = 13.0965. Structure annealed in 53 s, f = 9.23685. Structure annealed in 68 s, f = 11.3700. Structure annealed in 55 s, f = 4.91779. Structure annealed in 56 s, f = 8.44969. Structure annealed in 54 s, f = 12.8950. Structure annealed in 55 s, f = 4.86713. Structure annealed in 65 s, f = 7.25547. Structure annealed in 52 s, f = 6.88689. Structure annealed in 54 s, f = 9.16409. Structure annealed in 53 s, f = 12.8228. Structure annealed in 54 s, f = 6.91489. Structure annealed in 54 s, f = 13.0644. Structure annealed in 56 s, f = 9.19018. Structure annealed in 53 s, f = 8.78276. Structure annealed in 53 s, f = 5.30338. Structure annealed in 70 s, f = 208.502. Structure annealed in 70 s, f = 85.6794. Structure annealed in 51 s, f = 15.0887. Structure annealed in 59 s, f = 198.501. Structure annealed in 51 s, f = 9.53163. Structure annealed in 59 s, f = 116.120. Structure annealed in 53 s, f = 44.2193. Structure annealed in 54 s, f = 6.61087. Structure annealed in 55 s, f = 4.32129. Structure annealed in 54 s, f = 7.45802. Structure annealed in 71 s, f = 38.2111. Structure annealed in 54 s, f = 13.9850. Structure annealed in 65 s, f = 6.34778. Structure annealed in 54 s, f = 23.9959. Structure annealed in 57 s, f = 52.1134. Structure annealed in 55 s, f = 9.42754. Structure annealed in 53 s, f = 5.98051. Structure annealed in 56 s, f = 6.61163. Structure annealed in 55 s, f = 11.0914. Structure annealed in 55 s, f = 22.2500. Structure annealed in 57 s, f = 234.060. Structure annealed in 53 s, f = 10.7584. 100 structures finished in 600 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.45 13 0.0137 0.29 8 9.9 0.30 4 1.6047 13.36 2 3.57 9 0.0133 0.40 6 11.8 0.30 6 1.5705 7.44 3 4.25 16 0.0176 0.42 7 11.9 0.30 7 1.6867 9.82 4 4.32 19 0.0151 0.25 7 13.5 0.30 7 1.6883 9.92 5 4.45 14 0.0131 0.33 13 11.8 0.34 7 1.7782 12.16 6 4.87 17 0.0198 0.57 11 12.6 0.39 4 1.5211 12.80 7 4.92 18 0.0158 0.31 11 13.5 0.31 6 1.9419 11.05 8 4.96 13 0.0157 0.40 11 12.9 0.33 5 1.7855 12.26 9 5.00 18 0.0163 0.29 16 13.6 0.35 5 1.6597 11.90 10 5.11 19 0.0200 0.65 7 14.2 0.36 7 1.8769 10.87 11 5.23 28 0.0233 0.55 9 13.4 0.30 6 1.5996 7.14 12 5.30 24 0.0194 0.32 7 15.0 0.34 8 1.8902 11.75 13 5.30 27 0.0229 0.41 9 14.2 0.38 5 1.4692 6.79 14 5.38 18 0.0188 0.46 11 14.8 0.32 7 1.9811 13.20 15 5.38 22 0.0205 0.48 12 13.8 0.32 7 1.7446 11.83 16 5.60 19 0.0200 0.49 10 13.2 0.34 10 2.1210 12.93 17 5.66 25 0.0196 0.30 9 15.3 0.40 5 1.7480 11.10 18 5.78 22 0.0189 0.34 10 14.6 0.45 10 2.1666 13.87 19 5.83 35 0.0219 0.36 10 16.1 0.47 5 1.5649 9.23 20 5.91 30 0.0260 0.47 9 15.1 0.31 9 1.6368 7.49 Ave 5.01 20 0.0186 0.40 10 13.6 0.35 7 1.7518 10.84 +/- 0.68 6 0.0034 0.10 2 1.4 0.05 2 0.1883 2.16 Min 3.45 9 0.0131 0.25 6 9.9 0.30 4 1.4692 6.79 Max 5.91 35 0.0260 0.65 16 16.1 0.47 10 2.1666 13.87 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: 645 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, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. 1735 of 1735 peaks, 1735 of 1735 assignments selected. Volume of 1735 peaks set. Calibration constant for peak list 1: 6.12E+06 Upper limit set for 1735 peaks. Distance bounds: -2.99 A: 197 11.4% 3.00-3.99 A: 748 43.1% 4.00-4.99 A: 701 40.4% 5.00-5.99 A: 87 5.0% 6.00- A: 0 0.0% All: 1735 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 968 not found in chemical shift list. *** WARNING: Assignment of peak 1028 not found in chemical shift list. *** WARNING: Assignment of peak 1423 not found in chemical shift list. *** 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. *** WARNING: Assignment of peak 2579 not found in chemical shift list. *** WARNING: Assignment of peak 2580 not found in chemical shift list. *** WARNING: Assignment of peak 2581 not found in chemical shift list. *** WARNING: Assignment of peak 2582 not found in chemical shift list. *** WARNING: Assignment of peak 2586 not found in chemical shift list. *** WARNING: Assignment of peak 2587 not found in chemical shift list. *** WARNING: Assignment of peak 2588 not found in chemical shift list. *** WARNING: Assignment of peak 2589 not found in chemical shift list. *** WARNING: Assignment of peak 2596 not found in chemical shift list. *** WARNING: Assignment of peak 2597 not found in chemical shift list. *** WARNING: Assignment of peak 2598 not found in chemical shift list. *** WARNING: Assignment of peak 2599 not found in chemical shift list. Peak list "c13no.peaks" read, 2218 peaks, 1176 assignments. 2218 of 3953 peaks, 2218 of 3953 assignments selected. Volume of 2218 peaks set. Calibration constant for peak list 2: 9.88E+06 Upper limit set for 2218 peaks. Distance bounds: -2.99 A: 353 15.9% 3.00-3.99 A: 891 40.2% 4.00-4.99 A: 824 37.2% 5.00-5.99 A: 148 6.7% 6.00- A: 0 0.0% All: 2218 100.0% Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 485 not found in chemical shift list. *** WARNING: Assignment of peak 487 not found in chemical shift list. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Assignment of peak 642 not found in chemical shift list. *** WARNING: Assignment of peak 647 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. Peak list "c13ar.peaks" read, 568 peaks, 160 assignments. 568 of 4521 peaks, 568 of 4521 assignments selected. Volume of 568 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 568 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 241 42.4% 4.00-4.99 A: 247 43.5% 5.00-5.99 A: 12 2.1% 6.00- A: 0 0.0% All: 568 100.0% 4521 of 4521 peaks, 4521 of 4521 assignments selected. 0 of 4521 peaks, 0 of 4521 assignments selected. Assignment of 4521 peaks deleted. 4521 of 4521 peaks, 4521 of 4521 assignments selected. Distance constraint file "cycle6.upl" read, 1390 upper limits, 1507 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1735 of 4521 peaks, 2013 of 5651 assignments selected. Peak list "n15no-cycle7.peaks" written, 1735 peaks, 1448 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1735 peaks, 1116 assignments. 2218 of 4521 peaks, 2921 of 5651 assignments selected. Peak list "c13no-cycle7.peaks" written, 2218 peaks, 2264 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2218 peaks, 1176 assignments. 568 of 4521 peaks, 717 of 5651 assignments selected. Peak list "c13ar-cycle7.peaks" written, 568 peaks, 319 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 568 peaks, 160 assignments. 2459 upper limits added, 5/108 at lower/upper bound, average 4.12 A. 525 duplicate distance constraints deleted. 192 ambiguous distance constraints replaced by 328 unambiguous ones. 639 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1431 upper limits, 1431 assignments. Distance bounds: -2.99 A: 36 2.5% 3.00-3.99 A: 511 35.7% 4.00-4.99 A: 591 41.3% 5.00-5.99 A: 293 20.5% 6.00- A: 0 0.0% All: 1431 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, 1431 upper limits, 1431 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 5.63859. Structure annealed in 55 s, f = 6.23987. Structure annealed in 52 s, f = 5.47077. Structure annealed in 53 s, f = 34.2690. Structure annealed in 55 s, f = 30.9250. Structure annealed in 54 s, f = 6.98939. Structure annealed in 55 s, f = 4.51001. Structure annealed in 54 s, f = 4.09513. Structure annealed in 52 s, f = 4.35470. Structure annealed in 54 s, f = 4.87592. Structure annealed in 56 s, f = 27.9783. Structure annealed in 52 s, f = 4.80944. Structure annealed in 57 s, f = 26.3573. Structure annealed in 59 s, f = 375.298. Structure annealed in 55 s, f = 6.30677. Structure annealed in 55 s, f = 17.8062. Structure annealed in 54 s, f = 8.03969. Structure annealed in 58 s, f = 252.154. Structure annealed in 55 s, f = 5.97411. Structure annealed in 54 s, f = 6.47499. Structure annealed in 51 s, f = 8.25841. Structure annealed in 52 s, f = 3.66618. Structure annealed in 55 s, f = 5.99154. Structure annealed in 55 s, f = 13.0768. Structure annealed in 53 s, f = 5.61155. Structure annealed in 53 s, f = 16.6169. Structure annealed in 55 s, f = 34.7651. Structure annealed in 59 s, f = 199.638. Structure annealed in 54 s, f = 12.1991. Structure annealed in 53 s, f = 6.32481. Structure annealed in 52 s, f = 8.22723. Structure annealed in 53 s, f = 6.51999. Structure annealed in 53 s, f = 6.08416. Structure annealed in 56 s, f = 75.4237. Structure annealed in 54 s, f = 6.01019. Structure annealed in 53 s, f = 23.2017. Structure annealed in 55 s, f = 9.84125. Structure annealed in 54 s, f = 25.0893. Structure annealed in 53 s, f = 5.43370. Structure annealed in 53 s, f = 3.93093. Structure annealed in 51 s, f = 4.25666. Structure annealed in 52 s, f = 5.11793. Structure annealed in 55 s, f = 6.90225. Structure annealed in 54 s, f = 5.25692. Structure annealed in 58 s, f = 215.245. Structure annealed in 52 s, f = 5.36046. Structure annealed in 54 s, f = 4.37491. Structure annealed in 53 s, f = 4.62862. Structure annealed in 53 s, f = 6.07765. Structure annealed in 58 s, f = 118.261. Structure annealed in 54 s, f = 6.12770. Structure annealed in 56 s, f = 12.0867. Structure annealed in 54 s, f = 5.60206. Structure annealed in 52 s, f = 7.67898. Structure annealed in 55 s, f = 7.91382. Structure annealed in 53 s, f = 11.2866. Structure annealed in 54 s, f = 5.77407. Structure annealed in 56 s, f = 7.73743. Structure annealed in 55 s, f = 18.4464. Structure annealed in 55 s, f = 7.83871. Structure annealed in 61 s, f = 159.204. Structure annealed in 67 s, f = 266.313. Structure annealed in 58 s, f = 232.505. Structure annealed in 54 s, f = 5.28536. Structure annealed in 54 s, f = 7.46610. Structure annealed in 56 s, f = 16.3532. Structure annealed in 55 s, f = 17.7821. Structure annealed in 55 s, f = 8.27613. Structure annealed in 54 s, f = 4.90140. Structure annealed in 55 s, f = 28.8283. Structure annealed in 62 s, f = 8.52750. Structure annealed in 52 s, f = 16.0437. Structure annealed in 58 s, f = 75.2710. Structure annealed in 54 s, f = 11.0870. Structure annealed in 55 s, f = 4.28181. Structure annealed in 56 s, f = 8.18292. Structure annealed in 59 s, f = 41.6966. Structure annealed in 56 s, f = 9.68048. Structure annealed in 64 s, f = 8.19541. Structure annealed in 54 s, f = 3.91590. Structure annealed in 55 s, f = 124.885. Structure annealed in 53 s, f = 3.89091. Structure annealed in 57 s, f = 223.765. Structure annealed in 55 s, f = 3.04969. Structure annealed in 57 s, f = 12.8107. Structure annealed in 55 s, f = 3.98290. Structure annealed in 67 s, f = 11.9060. Structure annealed in 59 s, f = 403.269. Structure annealed in 55 s, f = 5.51947. Structure annealed in 66 s, f = 5.20540. Structure annealed in 51 s, f = 4.63974. Structure annealed in 51 s, f = 4.80967. Structure annealed in 53 s, f = 13.2653. Structure annealed in 55 s, f = 4.60934. Structure annealed in 56 s, f = 40.1840. Structure annealed in 57 s, f = 27.5156. Structure annealed in 57 s, f = 310.081. Structure annealed in 54 s, f = 5.29659. Structure annealed in 66 s, f = 9.01386. Structure annealed in 66 s, f = 4.58398. 100 structures finished in 594 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.05 8 0.0147 0.49 3 10.5 0.31 3 1.2796 7.51 2 3.67 19 0.0188 0.44 4 10.4 0.36 4 1.4479 10.58 3 3.89 13 0.0143 0.36 12 11.3 0.28 5 1.6573 11.17 4 3.92 17 0.0202 0.45 8 10.6 0.27 4 1.5174 11.08 5 3.93 16 0.0209 0.65 7 10.2 0.32 5 1.3520 7.17 6 3.98 11 0.0158 0.48 6 10.9 0.33 5 1.7176 9.86 7 4.10 8 0.0190 0.69 6 10.3 0.34 5 1.5579 10.16 8 4.26 15 0.0241 0.65 6 10.4 0.33 5 1.3054 6.97 9 4.28 15 0.0191 0.64 5 12.2 0.36 4 1.3989 7.31 10 4.35 18 0.0219 0.59 7 11.4 0.33 4 1.6063 10.73 11 4.37 15 0.0205 0.47 5 11.7 0.35 3 1.3706 10.48 12 4.51 19 0.0191 0.49 8 12.5 0.33 4 1.3658 7.38 13 4.58 17 0.0197 0.64 6 12.3 0.38 7 1.7941 10.94 14 4.61 23 0.0235 0.61 5 11.0 0.29 6 1.5847 8.58 15 4.63 18 0.0227 0.50 8 12.3 0.28 3 1.6114 11.18 16 4.64 21 0.0204 0.64 9 11.9 0.41 7 1.6244 11.17 17 4.81 24 0.0218 0.56 10 12.1 0.30 4 1.5951 11.14 18 4.81 18 0.0237 0.65 8 12.6 0.34 4 1.5239 10.92 19 4.88 23 0.0247 0.61 7 13.1 0.30 5 1.5982 10.86 20 4.90 25 0.0202 0.49 9 14.8 0.32 5 1.5119 7.92 Ave 4.31 17 0.0203 0.56 7 11.6 0.33 5 1.5210 9.65 +/- 0.46 5 0.0028 0.09 2 1.1 0.04 1 0.1370 1.61 Min 3.05 8 0.0143 0.36 3 10.2 0.27 3 1.2796 6.97 Max 4.90 25 0.0247 0.69 12 14.8 0.41 7 1.7941 11.18 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: 638 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, 1431 upper limits, 1431 assignments. Chemical shift list "at5g39720.prot" read, 1493 chemical shifts. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1328 not found in chemical shift list. Peak list "n15no.peaks" read, 1735 peaks, 1116 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 17 LEU HB2 HB3 0.4899 20 ******************** swapped 40 PRO HB2 HB3 0.6173 20 ******************** swapped 40 PRO HG2 HG3 0.2633 20 ******************** swapped 42 ILE HG12 HG13 2.4688 20 ******************** swapped 48 PRO HG2 HG3 0.6954 20 -------------------- as input 48 PRO HD2 HD3 1.0146 20 -------------------- as input 49 GLY HA2 HA3 0.2547 20 -------------------- as input 51 GLN HG2 HG3 0.4846 20 -------------------- as input 73 GLY HA2 HA3 0.2559 20 -------------------- as input 78 GLY HA2 HA3 0.7511 20 ******************** swapped 84 LEU HB2 HB3 0.2373 20 -------------------- as input 97 ARG HG2 HG3 1.2096 20 ******************** swapped 98 VAL QG1 QG2 4.3063 20 -------------------- as input 13 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1493 chemical shifts. Macro file "finalstereo.cya" written, 13 stereospecific assignments. Number of modified constraints: 1448 Distance constraint file "final.upl" written, 1448 upper limits, 1448 assignments. Distance bounds: -2.99 A: 46 3.2% 3.00-3.99 A: 537 37.1% 4.00-4.99 A: 614 42.4% 5.00-5.99 A: 251 17.3% 6.00- A: 0 0.0% All: 1448 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 13 stereospecific assignments defined. Distance constraint file "final.upl" read, 1448 upper limits, 1448 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 2.35557. Structure annealed in 60 s, f = 27.2862. Structure annealed in 54 s, f = 9.87912. Structure annealed in 53 s, f = 3.77342. Structure annealed in 55 s, f = 9.89977. Structure annealed in 55 s, f = 3.55394. Structure annealed in 60 s, f = 48.8927. Structure annealed in 57 s, f = 1.35422. Structure annealed in 55 s, f = 16.1895. Structure annealed in 55 s, f = 35.7606. Structure annealed in 55 s, f = 4.63649. Structure annealed in 55 s, f = 3.86565. Structure annealed in 59 s, f = 25.9524. Structure annealed in 54 s, f = 2.14658. Structure annealed in 55 s, f = 1.80748. Structure annealed in 53 s, f = 2.76497. Structure annealed in 54 s, f = 1.32033. Structure annealed in 56 s, f = 2.61248. Structure annealed in 56 s, f = 9.47467. Structure annealed in 57 s, f = 2.76865. Structure annealed in 62 s, f = 197.264. Structure annealed in 54 s, f = 30.5759. Structure annealed in 57 s, f = 13.9287. Structure annealed in 55 s, f = 13.0147. Structure annealed in 56 s, f = 11.2372. Structure annealed in 58 s, f = 11.2618. Structure annealed in 55 s, f = 2.82364. Structure annealed in 60 s, f = 258.089. Structure annealed in 63 s, f = 194.865. Structure annealed in 55 s, f = 3.15741. Structure annealed in 56 s, f = 3.87583. Structure annealed in 53 s, f = 3.82284. Structure annealed in 57 s, f = 3.68465. Structure annealed in 55 s, f = 2.52526. Structure annealed in 55 s, f = 2.22174. Structure annealed in 63 s, f = 3.05256. Structure annealed in 63 s, f = 5.53955. Structure annealed in 56 s, f = 2.44144. Structure annealed in 57 s, f = 33.4112. Structure annealed in 55 s, f = 4.93314. Structure annealed in 59 s, f = 153.313. Structure annealed in 53 s, f = 3.63428. Structure annealed in 54 s, f = 3.19225. Structure annealed in 57 s, f = 153.957. Structure annealed in 55 s, f = 3.36418. Structure annealed in 57 s, f = 13.6172. Structure annealed in 55 s, f = 2.26124. Structure annealed in 66 s, f = 1.33313. Structure annealed in 64 s, f = 2.88689. Structure annealed in 61 s, f = 113.104. Structure annealed in 53 s, f = 4.35592. Structure annealed in 60 s, f = 104.498. Structure annealed in 57 s, f = 39.8799. Structure annealed in 62 s, f = 192.091. Structure annealed in 55 s, f = 6.05451. Structure annealed in 60 s, f = 49.9261. Structure annealed in 57 s, f = 2.72995. Structure annealed in 61 s, f = 238.954. Structure annealed in 70 s, f = 83.4078. Structure annealed in 74 s, f = 160.558. Structure annealed in 54 s, f = 6.05933. Structure annealed in 59 s, f = 166.337. Structure annealed in 57 s, f = 13.3821. Structure annealed in 63 s, f = 225.251. Structure annealed in 55 s, f = 3.83740. Structure annealed in 55 s, f = 3.18218. Structure annealed in 60 s, f = 176.083. Structure annealed in 56 s, f = 3.47079. Structure annealed in 69 s, f = 3.23744. Structure annealed in 69 s, f = 2.81277. Structure annealed in 59 s, f = 186.581. Structure annealed in 58 s, f = 97.4987. Structure annealed in 56 s, f = 4.18669. Structure annealed in 57 s, f = 2.99567. Structure annealed in 62 s, f = 172.850. Structure annealed in 55 s, f = 2.17030. Structure annealed in 57 s, f = 4.56684. Structure annealed in 59 s, f = 28.7744. Structure annealed in 73 s, f = 166.163. Structure annealed in 52 s, f = 1.47064. Structure annealed in 68 s, f = 2.71967. Structure annealed in 56 s, f = 2.35296. Structure annealed in 54 s, f = 28.4046. Structure annealed in 60 s, f = 68.3843. Structure annealed in 56 s, f = 46.6002. Structure annealed in 56 s, f = 2.71197. Structure annealed in 55 s, f = 3.78786. Structure annealed in 55 s, f = 6.03305. Structure annealed in 56 s, f = 4.69467. Structure annealed in 54 s, f = 3.04874. Structure annealed in 60 s, f = 165.873. Structure annealed in 55 s, f = 3.54797. Structure annealed in 70 s, f = 5.18698. Structure annealed in 56 s, f = 3.40536. Structure annealed in 71 s, f = 16.7647. Structure annealed in 59 s, f = 168.384. Structure annealed in 55 s, f = 2.90140. Structure annealed in 51 s, f = 4.93522. Structure annealed in 50 s, f = 29.1220. Structure annealed in 46 s, f = 3.07221. 100 structures finished in 615 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.32 2 0.0033 0.12 3 5.2 0.30 3 1.0345 6.67 2 1.33 2 0.0037 0.12 3 5.0 0.30 3 0.9897 6.68 3 1.35 3 0.0040 0.15 2 5.1 0.31 3 1.0124 6.68 4 1.47 3 0.0047 0.17 2 5.6 0.31 3 1.0265 6.67 5 1.81 1 0.0038 0.12 4 6.6 0.29 3 1.0522 6.67 6 2.15 4 0.0083 0.37 6 6.2 0.27 3 1.3308 10.92 7 2.17 4 0.0056 0.17 5 7.6 0.29 5 1.3474 9.88 8 2.22 7 0.0123 0.64 5 6.5 0.31 3 1.0727 6.61 9 2.26 5 0.0098 0.41 6 6.3 0.27 3 1.2948 10.94 10 2.35 5 0.0131 0.65 3 6.1 0.30 3 1.0517 7.03 11 2.36 5 0.0060 0.18 5 7.3 0.38 4 1.4324 10.70 12 2.44 6 0.0069 0.22 4 6.1 0.43 3 1.4523 15.05 13 2.53 8 0.0078 0.20 5 8.6 0.31 4 1.2929 7.53 14 2.61 6 0.0122 0.49 6 6.6 0.27 3 1.2526 10.75 15 2.71 6 0.0098 0.54 5 7.7 0.37 3 1.2266 10.59 16 2.72 6 0.0083 0.36 8 7.1 0.29 6 1.6726 11.06 17 2.73 9 0.0091 0.27 8 7.5 0.30 3 1.3257 10.95 18 2.76 7 0.0079 0.33 5 8.9 0.33 4 1.2442 7.39 19 2.77 11 0.0115 0.55 5 8.8 0.30 3 1.1687 6.53 20 2.81 14 0.0114 0.34 5 7.9 0.34 5 1.3560 7.72 Ave 2.24 6 0.0080 0.32 5 6.8 0.31 4 1.2318 8.85 +/- 0.51 3 0.0031 0.17 2 1.2 0.04 1 0.1762 2.35 Min 1.32 1 0.0033 0.12 2 5.0 0.27 3 0.9897 6.53 Max 2.81 14 0.0131 0.65 8 8.9 0.43 6 1.6726 15.05 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 ------ --- --- --- --- 1 108 39 5 1 (TYR 60) 2 117 32 0 4 (TYR 60, ASP 123, PHE 127, GLU 129) 3 111 39 2 1 (ASP 123) 4 118 26 7 2 (ASP 123, GLU 129) 5 112 33 8 0 6 110 36 6 1 (ASP 123) 7 113 34 2 4 (ARG 54, ARG 58, TYR 60, LYS 121) 8 109 38 5 1 (ASP 13) 9 111 37 3 2 (PHE 127, ASP 172) 10 114 36 3 0 11 112 35 5 1 (MET 126) 12 103 45 2 3 (LEU 55, ASP 125, LYS 156) 13 119 26 6 2 (TYR 60, LYS 156) 14 111 37 5 0 15 115 33 4 1 (ASP 123) 16 109 39 5 0 17 108 34 9 2 (HIS 7, TYR 60) 18 113 35 4 1 (ASP 125) 19 109 41 3 0 20 112 37 3 1 (HIS 5) all 73.0% 23.3% 2.8% 0.9% Postscript file "rama.ps" written. Computation time for final structure calculation: 657 s Total computation time: 5900 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Aug-2005 00:02:20