Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 04-Aug-2005 23:30:47 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node13.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node11.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node7.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, 1488 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLY 1 H QA HIS 2 H HA QB HD2 HE1 HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HB2 HD2 HE1 LEU 8 HB2 GLU 9 HG2 CYS 10 HG SER 11 HB2 ASP 13 HB2 SER 14 HB2 LEU 15 HB2 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ TYR 23 HB2 GLY 24 H QA SER 25 H HA QB PHE 26 H QD 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 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 91 H HA QB QG GLY 92 H GLU 94 HB2 HG2 GLU 96 HG2 ILE 102 QG2 HG12 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 QG HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HB2 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 H HB2 QR GLU 129 HB2 HG2 TRP 130 HA QB HE3 ASN 131 H HA QB PHE 132 H QR GLU 133 HG2 GLU 134 HB2 TRP 135 HB2 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 LYS 140 QB HG2 HD2 QE LYS 141 HB2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QR GLU 145 HB2 PHE 147 HB2 QE HZ LYS 148 HB2 HG2 HD2 HE2 LYS 149 HA QB QG QD QE MET 151 HB2 QE GLU 152 HB2 CYS 153 HB2 HG LYS 154 HB2 HG2 HD2 HE2 LYS 155 HG2 HD2 HE2 LYS 156 HA QB QG QD QE PRO 157 HG2 GLY 161 HA2 ASN 162 HB2 ASP 163 HB2 ASP 164 HA QB ILE 165 H HA HB QG2 QG1 QD1 SER 166 HA QB HIS 167 HA QB VAL 168 H HA HB QQG LEU 169 H HA QB HG QQD ARG 170 HA QB QG QD GLU 171 H HG2 ASP 172 HB2 GLN 173 HA QB QG 240 missing chemical shifts, completeness 74.9%. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks n15no format= *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum N GLY 57 93.540 4.06 109.42 3.91 99.10 120.10 1 shift outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1090 0.007 0.006 0.832 0.031 2 0.030 2 1095 0.000 -0.001 0.836 0.036 2 0.030 3 1095 0.012 0.052 41.184 1.254 3 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks N GLY 57 93.540 134.724 41.184 1 HA ARG 58 4.263 4.626 0.363 1 N LEU 59 122.213 125.433 3.220 2 H LEU 59 8.706 7.870 0.836 3 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 774 1 0.363 HA ARG 58 774 2 -0.836 H LEU 59 774 3 3.220 N LEU 59 780 1 -0.832 H LEU 59 780 2 -0.836 H LEU 59 780 3 3.220 N LEU 59 1524 3 41.184 N GLY 57 7 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks c13no format= *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1177 0.005 0.003 0.650 0.031 27 0.030 2 1263 -0.004 -0.005 0.030 0.009 0 0.030 3 1263 -0.045 -0.393 961.117 27.342 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 QE PHE 26 6.900 7.320 0.420 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 8.269 0.032 3 CG2 VAL 71 21.498 21.921 0.423 3 CG LYS 74 24.711 24.803 0.332 4 H LEU 76 9.339 9.288 0.051 1 CA ASN 86 56.434 56.110 0.324 1 H ASP 88 8.780 8.770 0.031 5 H TYR 95 7.375 7.408 0.033 1 H ARG 97 8.915 8.832 0.174 2 H THR 99 8.564 8.375 0.190 2 CG1 VAL 100 19.041 60.318 41.277 12 H ILE 102 8.657 8.658 0.043 7 CA GLY 128 45.751 45.104 0.647 2 H ARG 137 7.475 7.413 0.062 1 HE1 HIS 139 7.771 7.245 0.650 2 H ILE 144 8.740 8.729 0.042 6 H MET 151 8.209 8.190 0.046 5 H GLU 152 8.137 8.127 0.039 3 H GLY 161 8.537 8.486 0.051 1 28 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 88 656 1 -0.031 H LYS 68 670 1 0.033 H TYR 95 686 1 -0.190 H THR 99 694 1 -0.189 H THR 99 824 1 -0.039 H ILE 102 836 1 -0.043 H ILE 102 968 1 -0.401 HE1 HIS 139 996 1 -0.062 H ARG 137 1028 1 -0.650 HE1 HIS 139 1075 3 0.332 CG LYS 74 1087 1 -0.039 H GLU 152 1140 1 -0.039 H MET 151 1251 1 -0.051 H GLY 161 1299 1 -0.043 H PHE 50 1330 3 0.334 CB SER 14 1332 1 -0.034 H SER 14 1332 3 0.334 CB SER 14 1344 1 -0.033 H TYR 23 1423 1 0.420 QE 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 -0.046 H MET 151 2454 3 41.277 CG1 VAL 100 2468 3 41.277 CG1 VAL 100 2469 3 41.277 CG1 VAL 100 2470 3 41.277 CG1 VAL 100 2471 3 41.277 CG1 VAL 100 2472 3 41.277 CG1 VAL 100 2473 3 41.277 CG1 VAL 100 2474 3 41.277 CG1 VAL 100 2475 3 41.277 CG1 VAL 100 2476 3 41.277 CG1 VAL 100 2477 3 41.277 CG1 VAL 100 2478 3 41.277 CG1 VAL 100 2521 3 -0.324 CA ASN 86 2523 1 -0.174 H ARG 97 2543 3 -0.647 CA GLY 128 2545 3 -0.647 CA GLY 128 53 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 - peakcheck: read prot at5g39720 unknown=skip Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - peakcheck: read peaks c13ar format= *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 36 0.009 0.008 0.018 0.010 0 0.030 2 41 -0.007 -0.039 0.666 0.147 2 0.030 3 41 0.000 -0.191 3.919 0.866 2 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CE1 HIS 139 139.106 135.187 3.919 3 HE1 HIS 139 7.771 7.438 0.666 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 665 2 -0.666 HE1 HIS 139 665 3 -3.919 CE1 HIS 139 690 2 -0.666 HE1 HIS 139 690 3 -3.919 CE1 HIS 139 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 =================== NOE assignment cycle 2 =================== - 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, 1488 chemical shifts. - calibration: read peaks n15no format= *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. - calibration: peaks select "** list=1" 1744 of 1744 peaks, 1744 of 1744 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1744 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - calibration: read peaks c13no format= append *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. - calibration: peaks select "** list=2" 2203 of 3947 peaks, 2203 of 3947 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 2203 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% - calibration: read prot at5g39720 unknown=warn append Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. - calibration: read peaks c13ar format= append *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. - calibration: peaks select "** list=3" 569 of 4516 peaks, 569 of 4516 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 569 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% - calibration: peaks select ** 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: peaks select none 0 of 4516 peaks, 0 of 4516 assignments selected. - noeassign: peak unassign "! / **" Assignment of 4516 peaks deleted. - noeassign: peaks select "! *, *" 4516 of 4516 peaks, 4516 of 4516 assignments selected. - noeassign: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1459 upper limits, 1706 assignments. - noeassign: read pdb cycle1.pdb PDB coordinate file "cycle1.pdb" read, 20 conformers. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. - noeassign: assign probability=p quality=0.0 violation=v elasticity=1.0..1.0 mat chfactor=matchfactor alignfactor=alignfactor confidence=1.0 - noeassign: peaks calibrate ** simple 2558 upper limits added, 7/20 at lower/upper bound, average 3.98 A. - noeassign: distance unique 451 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 625 of 2107 distance constraints, 719 of 2585 assignments selected. - noeassign: distance combine sort=individual equal 625 constraints: 1 unchanged, 624 combined, 0 deleted. - noeassign: distance select "*, *" 2107 of 2107 distance constraints, 3301 of 3301 assignments selected. - noeassign: distance multiple 549 distance constraints deleted. - noeassign: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1558 upper limits, 2613 assignments. - noeassign: caltab Distance bounds: -2.99 A: 70 4.5% 3.00-3.99 A: 1019 65.4% 4.00-4.99 A: 435 27.9% 5.00-5.99 A: 33 2.1% 6.00- A: 0 0.0% All: 1558 100.0% - noeassign: structcalc constraints=cycle2.upl,at5g39720.aco prefix=cycle2 - 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 cycle2.upl Distance constraint file "cycle2.upl" read, 1558 upper limits, 2613 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 89.8755. Structure annealed in 65 s, f = 70.8501. Structure annealed in 65 s, f = 74.7938. Structure annealed in 65 s, f = 91.7058. Structure annealed in 64 s, f = 81.7248. Structure annealed in 67 s, f = 147.000. Structure annealed in 67 s, f = 180.064. Structure annealed in 65 s, f = 60.7488. Structure annealed in 61 s, f = 70.2864. Structure annealed in 65 s, f = 139.711. Structure annealed in 65 s, f = 167.359. Structure annealed in 62 s, f = 81.2611. Structure annealed in 66 s, f = 114.877. Structure annealed in 62 s, f = 65.2988. Structure annealed in 67 s, f = 76.3189. Structure annealed in 65 s, f = 125.861. Structure annealed in 66 s, f = 170.996. Structure annealed in 63 s, f = 108.496. Structure annealed in 64 s, f = 71.9928. Structure annealed in 64 s, f = 133.091. Structure annealed in 62 s, f = 127.556. Structure annealed in 66 s, f = 129.098. Structure annealed in 67 s, f = 128.621. Structure annealed in 63 s, f = 92.9373. Structure annealed in 65 s, f = 96.2952. Structure annealed in 64 s, f = 104.323. Structure annealed in 63 s, f = 61.8746. Structure annealed in 66 s, f = 110.169. Structure annealed in 66 s, f = 111.677. Structure annealed in 68 s, f = 165.214. Structure annealed in 62 s, f = 68.8023. Structure annealed in 61 s, f = 55.6083. Structure annealed in 64 s, f = 153.818. Structure annealed in 64 s, f = 76.6999. Structure annealed in 65 s, f = 66.3649. Structure annealed in 65 s, f = 74.9146. Structure annealed in 64 s, f = 121.865. Structure annealed in 64 s, f = 59.0594. Structure annealed in 65 s, f = 106.985. Structure annealed in 65 s, f = 84.5503. Structure annealed in 63 s, f = 131.213. Structure annealed in 63 s, f = 75.4721. Structure annealed in 60 s, f = 69.8191. Structure annealed in 65 s, f = 83.8632. Structure annealed in 66 s, f = 154.526. Structure annealed in 66 s, f = 96.0557. Structure annealed in 64 s, f = 85.9925. Structure annealed in 66 s, f = 111.863. Structure annealed in 64 s, f = 83.0179. Structure annealed in 66 s, f = 93.9356. Structure annealed in 63 s, f = 95.7442. Structure annealed in 63 s, f = 77.0614. Structure annealed in 63 s, f = 101.802. Structure annealed in 64 s, f = 65.6618. Structure annealed in 65 s, f = 71.5733. Structure annealed in 67 s, f = 170.412. Structure annealed in 63 s, f = 152.464. Structure annealed in 65 s, f = 58.2626. Structure annealed in 65 s, f = 181.470. Structure annealed in 65 s, f = 69.3023. Structure annealed in 63 s, f = 81.8386. Structure annealed in 63 s, f = 68.5395. Structure annealed in 62 s, f = 75.4636. Structure annealed in 65 s, f = 148.769. Structure annealed in 64 s, f = 90.2555. Structure annealed in 65 s, f = 86.3107. Structure annealed in 65 s, f = 104.598. Structure annealed in 64 s, f = 72.7681. Structure annealed in 65 s, f = 86.7459. Structure annealed in 65 s, f = 184.052. Structure annealed in 63 s, f = 83.1772. Structure annealed in 65 s, f = 139.220. Structure annealed in 65 s, f = 187.035. Structure annealed in 64 s, f = 64.2831. Structure annealed in 66 s, f = 149.822. Structure annealed in 65 s, f = 67.0976. Structure annealed in 66 s, f = 102.138. Structure annealed in 66 s, f = 86.3399. Structure annealed in 64 s, f = 72.8897. Structure annealed in 64 s, f = 147.831. Structure annealed in 63 s, f = 112.253. Structure annealed in 63 s, f = 103.558. Structure annealed in 63 s, f = 90.2429. Structure annealed in 65 s, f = 91.7439. Structure annealed in 64 s, f = 72.4494. Structure annealed in 66 s, f = 96.9422. Structure annealed in 65 s, f = 54.9832. Structure annealed in 64 s, f = 76.1886. Structure annealed in 65 s, f = 112.217. Structure annealed in 65 s, f = 61.1307. Structure annealed in 63 s, f = 69.1551. Structure annealed in 61 s, f = 67.7320. Structure annealed in 68 s, f = 146.798. Structure annealed in 64 s, f = 159.473. Structure annealed in 62 s, f = 59.7114. Structure annealed in 67 s, f = 327.877. Structure annealed in 64 s, f = 62.6551. Structure annealed in 65 s, f = 96.6938. Structure annealed in 65 s, f = 82.3607. Structure annealed in 67 s, f = 195.040. 100 structures finished in 672 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 54.98 6 0.0849 1.18 39 44.4 0.43 34 4.0097 23.25 2 55.61 4 0.0845 1.15 52 43.8 0.47 36 4.2143 20.69 3 58.26 4 0.0840 1.08 63 51.6 0.46 28 4.4538 20.44 4 59.06 7 0.0891 1.22 49 42.9 0.47 29 3.8025 20.89 5 59.71 10 0.0907 1.48 38 43.9 0.42 24 3.8930 18.43 6 60.75 6 0.0872 1.17 51 49.7 0.40 38 4.6281 21.55 7 61.13 4 0.0876 1.12 59 50.3 0.44 37 4.3692 20.15 8 61.87 10 0.0919 1.53 41 44.7 0.40 32 4.0663 19.29 9 62.65 10 0.0892 1.25 56 48.9 0.54 34 4.4302 21.27 10 64.28 5 0.0887 1.17 61 51.4 0.43 39 5.0145 23.32 11 65.30 7 0.0893 1.13 70 51.1 0.57 38 4.7883 21.97 12 65.66 8 0.0881 1.09 65 54.7 0.53 32 4.8836 21.56 13 66.36 10 0.0913 1.14 59 53.8 0.47 35 4.4699 21.44 14 67.10 9 0.0915 1.18 63 57.0 0.60 27 4.1190 21.35 15 67.73 8 0.0905 1.40 66 54.8 0.58 39 4.7174 29.08 16 68.54 9 0.0918 1.29 66 55.5 0.53 37 4.6425 21.50 17 68.80 6 0.0934 1.33 57 51.6 0.56 43 4.9895 20.59 18 69.15 9 0.0963 1.48 46 47.7 0.54 36 4.7346 27.85 19 69.30 9 0.0926 1.31 69 54.0 0.58 36 4.9948 23.10 20 69.82 9 0.0954 1.60 54 50.9 0.54 38 4.7858 19.70 Ave 63.80 8 0.0899 1.26 56 50.1 0.50 35 4.5004 21.87 +/- 4.57 2 0.0033 0.15 10 4.2 0.06 5 0.3698 2.52 Min 54.98 4 0.0840 1.08 38 42.9 0.40 24 3.8025 18.43 Max 69.82 10 0.0963 1.60 70 57.0 0.60 43 5.0145 29.08 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: 719 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, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle2.upl" read, 1558 upper limits, 2613 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2494 upper limits added, 7/20 at lower/upper bound, average 3.98 A. 477 duplicate distance constraints deleted. 537 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1480 upper limits, 1714 assignments. Distance bounds: -2.99 A: 54 3.6% 3.00-3.99 A: 707 47.8% 4.00-4.99 A: 635 42.9% 5.00-5.99 A: 83 5.6% 6.00- A: 0 0.0% All: 1480 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, 1480 upper limits, 1714 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 61 s, f = 123.033. Structure annealed in 58 s, f = 84.4166. Structure annealed in 61 s, f = 113.523. Structure annealed in 61 s, f = 73.9824. Structure annealed in 58 s, f = 114.860. Structure annealed in 59 s, f = 76.4266. Structure annealed in 64 s, f = 451.951. Structure annealed in 60 s, f = 139.581. Structure annealed in 60 s, f = 318.711. Structure annealed in 63 s, f = 270.599. Structure annealed in 61 s, f = 92.5287. Structure annealed in 62 s, f = 158.475. Structure annealed in 61 s, f = 104.063. Structure annealed in 60 s, f = 104.765. Structure annealed in 58 s, f = 70.7972. Structure annealed in 63 s, f = 126.325. Structure annealed in 61 s, f = 129.447. Structure annealed in 58 s, f = 91.4818. Structure annealed in 65 s, f = 494.668. Structure annealed in 59 s, f = 88.1865. Structure annealed in 58 s, f = 127.505. Structure annealed in 62 s, f = 131.618. Structure annealed in 61 s, f = 90.7075. Structure annealed in 62 s, f = 379.559. Structure annealed in 61 s, f = 123.898. Structure annealed in 62 s, f = 155.215. Structure annealed in 61 s, f = 130.657. Structure annealed in 60 s, f = 96.9322. Structure annealed in 64 s, f = 478.653. Structure annealed in 63 s, f = 493.195. Structure annealed in 60 s, f = 93.6973. Structure annealed in 61 s, f = 81.8738. Structure annealed in 58 s, f = 110.015. Structure annealed in 60 s, f = 89.2663. Structure annealed in 60 s, f = 82.0933. Structure annealed in 59 s, f = 71.0676. Structure annealed in 60 s, f = 100.352. Structure annealed in 59 s, f = 127.826. Structure annealed in 61 s, f = 96.6531. Structure annealed in 61 s, f = 120.916. Structure annealed in 61 s, f = 143.249. Structure annealed in 58 s, f = 121.246. Structure annealed in 58 s, f = 103.130. Structure annealed in 60 s, f = 84.9215. Structure annealed in 59 s, f = 103.260. Structure annealed in 58 s, f = 125.092. Structure annealed in 60 s, f = 135.924. Structure annealed in 64 s, f = 509.828. Structure annealed in 63 s, f = 222.706. Structure annealed in 58 s, f = 102.872. Structure annealed in 60 s, f = 97.8705. Structure annealed in 58 s, f = 108.795. Structure annealed in 64 s, f = 481.523. Structure annealed in 64 s, f = 466.571. Structure annealed in 59 s, f = 92.5611. Structure annealed in 58 s, f = 91.9775. Structure annealed in 60 s, f = 76.7417. Structure annealed in 60 s, f = 81.3147. Structure annealed in 59 s, f = 127.695. Structure annealed in 59 s, f = 77.4919. Structure annealed in 60 s, f = 129.420. Structure annealed in 58 s, f = 81.9376. Structure annealed in 61 s, f = 133.539. Structure annealed in 60 s, f = 133.333. Structure annealed in 62 s, f = 120.259. Structure annealed in 61 s, f = 112.428. Structure annealed in 61 s, f = 107.577. Structure annealed in 61 s, f = 92.1166. Structure annealed in 61 s, f = 115.481. Structure annealed in 65 s, f = 507.177. Structure annealed in 61 s, f = 143.922. Structure annealed in 56 s, f = 80.9103. Structure annealed in 60 s, f = 83.4363. Structure annealed in 61 s, f = 108.584. Structure annealed in 58 s, f = 77.7469. Structure annealed in 61 s, f = 91.9377. Structure annealed in 62 s, f = 156.138. Structure annealed in 58 s, f = 87.1034. Structure annealed in 59 s, f = 88.8474. Structure annealed in 61 s, f = 104.369. Structure annealed in 56 s, f = 97.1762. Structure annealed in 59 s, f = 79.9764. Structure annealed in 61 s, f = 162.761. Structure annealed in 61 s, f = 80.1353. Structure annealed in 63 s, f = 174.122. Structure annealed in 61 s, f = 96.0401. Structure annealed in 57 s, f = 77.9621. Structure annealed in 62 s, f = 150.221. Structure annealed in 59 s, f = 91.3975. Structure annealed in 61 s, f = 97.6332. Structure annealed in 56 s, f = 128.674. Structure annealed in 57 s, f = 115.934. Structure annealed in 59 s, f = 105.677. Structure annealed in 60 s, f = 84.9234. Structure annealed in 59 s, f = 90.8679. Structure annealed in 60 s, f = 150.152. Structure annealed in 59 s, f = 83.0170. Structure annealed in 58 s, f = 93.8764. Structure annealed in 59 s, f = 136.825. Structure annealed in 57 s, f = 87.4041. 100 structures finished in 622 s (6 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 70.80 40 0.1195 1.16 68 52.3 0.52 43 5.0368 23.45 2 71.07 37 0.1191 1.13 66 56.2 0.61 39 4.5148 20.43 3 73.98 42 0.1244 1.17 65 54.3 0.53 34 4.5789 19.39 4 76.43 43 0.1239 1.15 72 55.9 0.62 42 5.0793 21.87 5 76.74 40 0.1264 1.57 65 56.8 0.56 41 4.5918 19.39 6 77.49 39 0.1227 1.17 75 58.9 0.56 42 5.1080 22.76 7 77.75 36 0.1266 1.38 67 58.6 0.41 44 4.9998 18.76 8 77.96 40 0.1247 1.10 69 58.6 0.62 41 4.8835 20.76 9 79.98 40 0.1296 1.59 73 59.0 0.57 39 4.4371 20.32 10 80.14 42 0.1269 1.23 71 59.7 0.68 42 4.9349 21.91 11 80.91 40 0.1291 1.53 68 56.9 0.61 48 5.2008 18.45 12 81.31 45 0.1274 1.10 82 60.4 0.72 37 4.8479 21.35 13 81.87 45 0.1294 1.05 76 61.5 0.66 36 3.9893 16.58 14 81.94 40 0.1289 1.25 82 60.3 0.60 37 4.7218 19.14 15 82.09 43 0.1254 1.31 83 64.7 0.62 42 5.4127 21.66 16 83.02 46 0.1315 1.11 80 60.3 0.63 38 4.6098 22.35 17 83.44 42 0.1273 1.15 90 63.9 0.63 37 5.0201 25.72 18 84.42 45 0.1277 1.09 87 62.4 0.59 39 5.2787 21.71 19 84.92 54 0.1318 1.10 82 63.7 0.54 44 4.8749 20.94 20 84.92 41 0.1296 1.08 82 62.9 0.66 41 5.1789 24.63 Ave 79.56 42 0.1266 1.22 75 59.4 0.60 40 4.8650 21.08 +/- 4.12 4 0.0034 0.16 8 3.2 0.07 3 0.3301 2.12 Min 70.80 36 0.1191 1.05 65 52.3 0.41 34 3.9893 16.58 Max 84.92 54 0.1318 1.59 90 64.7 0.72 48 5.4127 25.72 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 668 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, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle3.upl" read, 1480 upper limits, 1714 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2501 upper limits added, 3/54 at lower/upper bound, average 4.09 A. 490 duplicate distance constraints deleted. 540 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1471 upper limits, 1713 assignments. Distance bounds: -2.99 A: 41 2.8% 3.00-3.99 A: 573 39.0% 4.00-4.99 A: 673 45.8% 5.00-5.99 A: 183 12.4% 6.00- A: 0 0.0% All: 1471 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, 1471 upper limits, 1713 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 56 s, f = 14.7007. Structure annealed in 58 s, f = 18.3592. Structure annealed in 60 s, f = 183.537. Structure annealed in 58 s, f = 16.3267. Structure annealed in 59 s, f = 49.6913. Structure annealed in 58 s, f = 39.6055. Structure annealed in 57 s, f = 31.8293. Structure annealed in 58 s, f = 33.0732. Structure annealed in 57 s, f = 21.5902. Structure annealed in 61 s, f = 364.235. Structure annealed in 61 s, f = 388.468. Structure annealed in 55 s, f = 40.2693. Structure annealed in 58 s, f = 20.6364. Structure annealed in 58 s, f = 124.668. Structure annealed in 57 s, f = 24.9875. Structure annealed in 58 s, f = 22.9500. Structure annealed in 58 s, f = 16.3901. Structure annealed in 59 s, f = 107.408. Structure annealed in 62 s, f = 394.082. Structure annealed in 60 s, f = 304.870. Structure annealed in 55 s, f = 20.8726. Structure annealed in 58 s, f = 30.5653. Structure annealed in 59 s, f = 56.7454. Structure annealed in 57 s, f = 14.8443. Structure annealed in 56 s, f = 17.5806. Structure annealed in 61 s, f = 324.351. Structure annealed in 58 s, f = 16.1260. Structure annealed in 60 s, f = 106.899. Structure annealed in 59 s, f = 213.670. Structure annealed in 58 s, f = 15.2580. Structure annealed in 55 s, f = 18.6164. Structure annealed in 59 s, f = 23.3581. Structure annealed in 62 s, f = 358.943. Structure annealed in 59 s, f = 45.9438. Structure annealed in 56 s, f = 16.5770. Structure annealed in 55 s, f = 15.8569. Structure annealed in 56 s, f = 47.7768. Structure annealed in 56 s, f = 16.6874. Structure annealed in 57 s, f = 43.6162. Structure annealed in 61 s, f = 383.204. Structure annealed in 58 s, f = 181.525. Structure annealed in 58 s, f = 29.4525. Structure annealed in 59 s, f = 41.1393. Structure annealed in 60 s, f = 142.260. Structure annealed in 60 s, f = 68.8784. Structure annealed in 58 s, f = 16.7476. Structure annealed in 58 s, f = 23.4931. Structure annealed in 58 s, f = 21.9810. Structure annealed in 61 s, f = 138.150. Structure annealed in 56 s, f = 44.8425. Structure annealed in 54 s, f = 16.1290. Structure annealed in 57 s, f = 26.3124. Structure annealed in 58 s, f = 44.6771. Structure annealed in 58 s, f = 25.4628. Structure annealed in 58 s, f = 55.3317. Structure annealed in 58 s, f = 19.7115. Structure annealed in 58 s, f = 23.0601. Structure annealed in 61 s, f = 317.941. Structure annealed in 57 s, f = 33.4575. Structure annealed in 56 s, f = 32.2091. Structure annealed in 55 s, f = 15.0415. Structure annealed in 58 s, f = 46.8162. Structure annealed in 60 s, f = 154.316. Structure annealed in 56 s, f = 60.4289. Structure annealed in 57 s, f = 36.5455. Structure annealed in 59 s, f = 74.5929. Structure annealed in 63 s, f = 316.548. Structure annealed in 57 s, f = 17.5213. Structure annealed in 56 s, f = 14.9319. Structure annealed in 59 s, f = 22.9739. Structure annealed in 59 s, f = 382.787. Structure annealed in 57 s, f = 21.3800. Structure annealed in 58 s, f = 32.2458. Structure annealed in 58 s, f = 19.5076. Structure annealed in 60 s, f = 41.3543. Structure annealed in 60 s, f = 145.446. Structure annealed in 57 s, f = 22.3830. Structure annealed in 55 s, f = 15.0618. Structure annealed in 57 s, f = 39.5957. Structure annealed in 57 s, f = 9.69268. Structure annealed in 54 s, f = 22.2173. Structure annealed in 58 s, f = 36.0180. Structure annealed in 58 s, f = 21.9017. Structure annealed in 58 s, f = 16.5396. Structure annealed in 55 s, f = 13.9333. Structure annealed in 56 s, f = 21.8440. Structure annealed in 62 s, f = 194.354. Structure annealed in 58 s, f = 39.3281. Structure annealed in 59 s, f = 77.3806. Structure annealed in 59 s, f = 155.163. Structure annealed in 55 s, f = 51.0182. Structure annealed in 58 s, f = 28.5601. Structure annealed in 53 s, f = 16.9888. Structure annealed in 59 s, f = 20.9822. Structure annealed in 59 s, f = 71.5802. Structure annealed in 59 s, f = 26.7531. Structure annealed in 57 s, f = 22.0971. Structure annealed in 56 s, f = 12.5712. Structure annealed in 60 s, f = 507.380. Structure annealed in 58 s, f = 15.4766. 100 structures finished in 599 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 9.69 6 0.0304 0.62 15 21.8 0.31 10 2.5532 16.39 2 12.57 18 0.0402 0.79 19 23.7 0.38 8 2.2324 11.73 3 13.93 13 0.0410 1.11 16 25.0 0.43 12 2.7093 14.68 4 14.70 15 0.0427 0.84 22 24.4 0.50 16 2.9067 17.79 5 14.84 12 0.0388 0.83 27 25.1 0.52 14 2.5754 14.76 6 14.93 17 0.0422 1.13 19 27.1 0.56 12 2.5961 15.21 7 15.04 14 0.0420 1.13 18 29.0 0.49 10 2.1429 11.75 8 15.06 12 0.0423 1.15 21 26.1 0.50 17 3.1404 22.61 9 15.26 16 0.0456 1.10 20 25.2 0.43 11 2.6680 16.21 10 15.48 13 0.0422 1.02 22 28.0 0.42 14 2.8083 14.59 11 15.86 17 0.0469 0.99 19 27.0 0.47 11 2.4559 13.02 12 16.13 19 0.0465 1.12 15 28.1 0.44 13 2.8856 16.26 13 16.13 18 0.0430 0.78 29 30.2 0.43 8 2.2829 17.93 14 16.33 18 0.0444 0.73 22 28.4 0.42 15 2.8818 14.90 15 16.39 19 0.0427 1.11 22 26.6 0.43 21 3.2287 15.67 16 16.54 15 0.0456 1.21 20 26.4 0.47 21 3.1852 15.65 17 16.58 15 0.0446 0.78 27 29.3 0.42 12 2.5527 12.81 18 16.69 12 0.0406 1.13 28 28.8 0.44 15 3.0071 14.52 19 16.75 13 0.0470 1.11 21 28.4 0.39 14 2.9211 14.91 20 16.99 17 0.0471 0.87 20 29.8 0.49 16 2.6707 15.07 Ave 15.29 15 0.0428 0.98 21 26.9 0.45 14 2.7202 15.32 +/- 1.67 3 0.0037 0.17 4 2.1 0.05 4 0.3000 2.33 Min 9.69 6 0.0304 0.62 15 21.8 0.31 8 2.1429 11.73 Max 16.99 19 0.0471 1.21 29 30.2 0.56 21 3.2287 22.61 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: 645 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, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle4.upl" read, 1471 upper limits, 1713 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2467 upper limits added, 3/79 at lower/upper bound, average 4.12 A. 510 duplicate distance constraints deleted. 531 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1426 upper limits, 1593 assignments. Distance bounds: -2.99 A: 42 2.9% 3.00-3.99 A: 519 36.4% 4.00-4.99 A: 642 45.0% 5.00-5.99 A: 222 15.6% 6.00- A: 0 0.0% All: 1426 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, 1426 upper limits, 1593 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 57 s, f = 132.742. Structure annealed in 56 s, f = 13.6457. Structure annealed in 58 s, f = 22.5950. Structure annealed in 57 s, f = 6.69161. Structure annealed in 58 s, f = 22.9268. Structure annealed in 62 s, f = 239.360. Structure annealed in 54 s, f = 8.68534. Structure annealed in 56 s, f = 41.3506. Structure annealed in 55 s, f = 7.06942. Structure annealed in 55 s, f = 36.9279. Structure annealed in 55 s, f = 5.82012. Structure annealed in 55 s, f = 11.0261. Structure annealed in 55 s, f = 5.19522. Structure annealed in 57 s, f = 125.405. Structure annealed in 55 s, f = 4.53100. Structure annealed in 57 s, f = 56.0696. Structure annealed in 59 s, f = 107.341. Structure annealed in 59 s, f = 89.7164. Structure annealed in 62 s, f = 360.795. Structure annealed in 55 s, f = 8.72965. Structure annealed in 55 s, f = 22.4547. Structure annealed in 53 s, f = 22.1109. Structure annealed in 53 s, f = 14.5356. Structure annealed in 57 s, f = 17.7696. Structure annealed in 54 s, f = 8.36693. Structure annealed in 56 s, f = 21.2659. Structure annealed in 55 s, f = 13.7454. Structure annealed in 62 s, f = 295.281. Structure annealed in 57 s, f = 29.5269. Structure annealed in 57 s, f = 13.7709. Structure annealed in 54 s, f = 8.97293. Structure annealed in 60 s, f = 302.071. Structure annealed in 61 s, f = 190.958. Structure annealed in 55 s, f = 20.7089. Structure annealed in 56 s, f = 34.7344. Structure annealed in 56 s, f = 7.37034. Structure annealed in 55 s, f = 20.2427. Structure annealed in 56 s, f = 10.3554. Structure annealed in 57 s, f = 15.3640. Structure annealed in 60 s, f = 42.5437. Structure annealed in 53 s, f = 6.62384. Structure annealed in 59 s, f = 279.302. Structure annealed in 55 s, f = 8.24090. Structure annealed in 57 s, f = 34.9768. Structure annealed in 60 s, f = 345.756. Structure annealed in 59 s, f = 181.709. Structure annealed in 56 s, f = 10.4179. Structure annealed in 55 s, f = 17.1038. Structure annealed in 58 s, f = 33.8458. Structure annealed in 56 s, f = 9.51029. Structure annealed in 53 s, f = 6.34184. Structure annealed in 55 s, f = 15.8490. Structure annealed in 52 s, f = 6.16273. Structure annealed in 55 s, f = 10.6685. Structure annealed in 55 s, f = 16.4161. Structure annealed in 55 s, f = 24.6836. Structure annealed in 54 s, f = 13.8141. Structure annealed in 54 s, f = 20.0412. Structure annealed in 55 s, f = 9.78157. Structure annealed in 58 s, f = 4.77970. Structure annealed in 52 s, f = 8.36089. Structure annealed in 55 s, f = 13.3004. Structure annealed in 55 s, f = 4.63541. Structure annealed in 56 s, f = 20.5568. Structure annealed in 57 s, f = 19.1571. Structure annealed in 61 s, f = 169.592. Structure annealed in 62 s, f = 293.965. Structure annealed in 56 s, f = 126.112. Structure annealed in 56 s, f = 20.8834. Structure annealed in 58 s, f = 13.9610. Structure annealed in 57 s, f = 246.069. Structure annealed in 54 s, f = 14.0137. Structure annealed in 56 s, f = 13.2775. Structure annealed in 59 s, f = 17.0279. Structure annealed in 57 s, f = 12.4579. Structure annealed in 56 s, f = 10.9115. Structure annealed in 57 s, f = 31.4295. Structure annealed in 61 s, f = 145.838. Structure annealed in 60 s, f = 114.069. Structure annealed in 56 s, f = 4.25141. Structure annealed in 54 s, f = 13.8704. Structure annealed in 53 s, f = 25.0702. Structure annealed in 55 s, f = 12.4822. Structure annealed in 60 s, f = 278.729. Structure annealed in 57 s, f = 18.9595. Structure annealed in 54 s, f = 28.7510. Structure annealed in 56 s, f = 39.7802. Structure annealed in 59 s, f = 71.0962. Structure annealed in 56 s, f = 11.0386. Structure annealed in 54 s, f = 8.81521. Structure annealed in 53 s, f = 8.51974. Structure annealed in 53 s, f = 20.1074. Structure annealed in 60 s, f = 309.857. Structure annealed in 56 s, f = 32.9710. Structure annealed in 60 s, f = 306.096. Structure annealed in 57 s, f = 17.2596. Structure annealed in 54 s, f = 12.4960. Structure annealed in 57 s, f = 7.72115. Structure annealed in 57 s, f = 42.8470. Structure annealed in 55 s, f = 28.2766. 100 structures finished in 589 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.25 15 0.0181 0.44 7 11.4 0.33 8 1.7687 9.01 2 4.53 18 0.0179 0.28 12 12.6 0.38 3 1.0331 6.24 3 4.64 33 0.0251 0.64 6 12.2 0.33 1 1.2681 6.90 4 4.78 28 0.0231 0.72 7 13.4 0.32 2 1.0945 5.55 5 5.20 31 0.0215 0.41 4 14.7 0.34 6 1.8654 11.31 6 5.82 31 0.0245 0.50 9 14.6 0.42 9 1.8837 10.42 7 6.16 40 0.0298 0.77 7 14.0 0.35 4 1.4457 9.53 8 6.34 33 0.0287 0.93 9 14.2 0.33 5 1.7802 12.34 9 6.62 24 0.0319 1.51 9 12.7 0.42 3 1.4810 10.80 10 6.69 26 0.0242 0.54 13 15.4 0.40 7 2.0494 13.22 11 7.07 30 0.0254 0.75 10 15.9 0.33 10 2.5013 13.12 12 7.37 50 0.0333 0.53 7 17.1 0.38 5 1.4907 6.71 13 7.72 33 0.0321 0.96 6 15.9 0.42 8 2.1828 12.21 14 8.24 29 0.0349 1.16 13 15.1 0.39 4 1.6675 12.07 15 8.36 44 0.0356 0.77 11 15.4 0.31 7 2.0123 10.65 16 8.37 26 0.0278 0.70 15 17.9 0.56 6 1.7426 11.81 17 8.52 16 0.0340 1.43 9 13.5 0.37 9 2.5621 17.95 18 8.69 32 0.0373 1.52 11 14.9 0.42 5 1.8503 10.78 19 8.73 51 0.0334 0.59 12 18.3 0.30 10 2.2139 12.82 20 8.82 37 0.0306 0.83 12 19.0 0.32 7 2.1893 15.13 Ave 6.85 31 0.0285 0.80 9 14.9 0.37 6 1.8041 10.93 +/- 1.53 10 0.0056 0.35 3 2.0 0.06 3 0.4109 2.98 Min 4.25 15 0.0179 0.28 4 11.4 0.30 1 1.0331 5.55 Max 8.82 51 0.0373 1.52 15 19.0 0.56 10 2.5621 17.95 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: 634 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, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle5.upl" read, 1426 upper limits, 1593 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 2442 upper limits added, 3/97 at lower/upper bound, average 4.12 A. 526 duplicate distance constraints deleted. 530 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1386 upper limits, 1513 assignments. Distance bounds: -2.99 A: 39 2.8% 3.00-3.99 A: 521 37.6% 4.00-4.99 A: 583 42.1% 5.00-5.99 A: 242 17.5% 6.00- A: 0 0.0% All: 1386 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, 1386 upper limits, 1513 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 22.1895. Structure annealed in 56 s, f = 32.2411. Structure annealed in 60 s, f = 267.176. Structure annealed in 56 s, f = 29.1778. Structure annealed in 55 s, f = 20.3374. Structure annealed in 56 s, f = 22.9756. Structure annealed in 56 s, f = 8.13554. Structure annealed in 55 s, f = 5.68364. Structure annealed in 59 s, f = 343.025. Structure annealed in 55 s, f = 10.7523. Structure annealed in 56 s, f = 39.0093. Structure annealed in 56 s, f = 21.1147. Structure annealed in 54 s, f = 13.9283. Structure annealed in 54 s, f = 29.3726. Structure annealed in 55 s, f = 23.0098. Structure annealed in 57 s, f = 11.1581. Structure annealed in 55 s, f = 7.64447. Structure annealed in 54 s, f = 9.96506. Structure annealed in 53 s, f = 19.8519. Structure annealed in 55 s, f = 11.1479. Structure annealed in 55 s, f = 15.8325. Structure annealed in 56 s, f = 11.6417. Structure annealed in 54 s, f = 10.8685. Structure annealed in 54 s, f = 3.95357. Structure annealed in 56 s, f = 4.32408. Structure annealed in 55 s, f = 13.5114. Structure annealed in 57 s, f = 17.9040. Structure annealed in 56 s, f = 33.2822. Structure annealed in 61 s, f = 275.002. Structure annealed in 60 s, f = 287.311. Structure annealed in 54 s, f = 22.6729. Structure annealed in 56 s, f = 9.64350. Structure annealed in 56 s, f = 19.0304. Structure annealed in 55 s, f = 25.5901. Structure annealed in 56 s, f = 23.3436. Structure annealed in 56 s, f = 18.6481. Structure annealed in 54 s, f = 5.33178. Structure annealed in 54 s, f = 6.02924. Structure annealed in 55 s, f = 8.99201. Structure annealed in 60 s, f = 231.443. Structure annealed in 54 s, f = 5.91728. Structure annealed in 55 s, f = 3.86002. Structure annealed in 54 s, f = 46.9667. Structure annealed in 55 s, f = 6.13648. Structure annealed in 53 s, f = 6.89393. Structure annealed in 56 s, f = 43.9762. Structure annealed in 57 s, f = 14.8748. Structure annealed in 56 s, f = 18.4156. Structure annealed in 57 s, f = 42.2166. Structure annealed in 54 s, f = 17.4303. Structure annealed in 52 s, f = 15.0039. Structure annealed in 55 s, f = 12.6819. Structure annealed in 55 s, f = 24.2571. Structure annealed in 57 s, f = 43.8773. Structure annealed in 55 s, f = 14.8987. Structure annealed in 54 s, f = 23.7868. Structure annealed in 58 s, f = 53.8572. Structure annealed in 59 s, f = 277.023. Structure annealed in 55 s, f = 10.4971. Structure annealed in 55 s, f = 15.5705. Structure annealed in 54 s, f = 28.8920. Structure annealed in 55 s, f = 1.58279. Structure annealed in 54 s, f = 8.63880. Structure annealed in 55 s, f = 4.74426. Structure annealed in 56 s, f = 19.3087. Structure annealed in 53 s, f = 17.7051. Structure annealed in 59 s, f = 246.879. Structure annealed in 57 s, f = 44.9934. Structure annealed in 56 s, f = 18.0345. Structure annealed in 62 s, f = 330.744. Structure annealed in 54 s, f = 5.51712. Structure annealed in 57 s, f = 41.4582. Structure annealed in 56 s, f = 8.04261. Structure annealed in 60 s, f = 187.699. Structure annealed in 56 s, f = 33.1122. Structure annealed in 55 s, f = 20.9542. Structure annealed in 56 s, f = 13.2398. Structure annealed in 57 s, f = 48.0223. Structure annealed in 57 s, f = 34.3442. Structure annealed in 54 s, f = 10.5817. Structure annealed in 54 s, f = 5.64119. Structure annealed in 54 s, f = 5.72439. Structure annealed in 55 s, f = 5.19313. Structure annealed in 54 s, f = 9.25639. Structure annealed in 56 s, f = 5.70124. Structure annealed in 54 s, f = 9.89811. Structure annealed in 62 s, f = 335.244. Structure annealed in 62 s, f = 381.491. Structure annealed in 54 s, f = 7.18808. Structure annealed in 54 s, f = 3.50923. Structure annealed in 51 s, f = 5.72461. Structure annealed in 56 s, f = 11.3994. Structure annealed in 57 s, f = 5.26024. Structure annealed in 57 s, f = 4.86734. Structure annealed in 56 s, f = 8.44187. Structure annealed in 53 s, f = 106.336. Structure annealed in 55 s, f = 18.3558. Structure annealed in 56 s, f = 34.0472. Structure annealed in 59 s, f = 235.645. Structure annealed in 54 s, f = 3.09070. 100 structures finished in 581 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.58 6 0.0086 0.21 3 6.2 0.32 2 0.8215 5.86 2 3.09 18 0.0147 0.27 7 10.4 0.33 0 0.8640 4.44 3 3.51 12 0.0163 0.38 8 10.3 0.32 5 1.2742 9.02 4 3.86 15 0.0210 0.52 7 10.3 0.30 3 1.3872 8.48 5 3.95 24 0.0208 0.38 6 11.3 0.33 2 1.0628 7.98 6 4.32 21 0.0221 0.52 6 11.2 0.33 0 1.1560 4.60 7 4.74 20 0.0213 0.51 9 11.9 0.33 6 1.6665 11.49 8 4.87 17 0.0230 0.69 8 13.1 0.32 2 1.2374 10.34 9 5.19 31 0.0257 0.55 6 14.1 0.30 5 1.4981 8.86 10 5.26 21 0.0233 0.47 9 14.6 0.32 5 1.4456 10.23 11 5.33 26 0.0259 0.56 7 14.1 0.42 3 1.4100 8.66 12 5.52 26 0.0236 0.63 12 12.9 0.41 5 1.5651 9.49 13 5.64 33 0.0291 0.57 6 12.9 0.31 8 1.6262 9.02 14 5.68 25 0.0235 0.58 10 14.1 0.50 7 1.6413 9.31 15 5.70 37 0.0252 0.55 6 15.1 0.34 6 1.6496 8.73 16 5.72 26 0.0257 0.55 6 13.6 0.33 5 1.8668 11.61 17 5.72 21 0.0247 0.70 9 15.3 0.33 5 1.4641 8.16 18 5.92 22 0.0222 0.46 9 14.2 0.33 9 2.2609 14.54 19 6.03 31 0.0272 0.50 9 14.2 0.35 3 1.5192 10.11 20 6.14 24 0.0264 0.57 9 14.3 0.50 2 1.5046 11.52 Ave 4.89 23 0.0225 0.51 8 12.7 0.35 4 1.4461 9.12 +/- 1.15 7 0.0046 0.12 2 2.2 0.06 2 0.3213 2.31 Min 1.58 6 0.0086 0.21 3 6.2 0.30 0 0.8215 4.44 Max 6.14 37 0.0291 0.70 12 15.3 0.50 9 2.2609 14.54 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: 627 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, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. 1744 of 1744 peaks, 1744 of 1744 assignments selected. Volume of 1744 peaks set. Calibration constant for peak list 1: 6.13E+06 Upper limit set for 1744 peaks. Distance bounds: -2.99 A: 194 11.1% 3.00-3.99 A: 756 43.3% 4.00-4.99 A: 710 40.7% 5.00-5.99 A: 83 4.8% 6.00- A: 0 0.0% All: 1744 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 1422 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. Peak list "c13no.peaks" read, 2203 peaks, 1174 assignments. 2203 of 3947 peaks, 2203 of 3947 assignments selected. Volume of 2203 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 2203 peaks. Distance bounds: -2.99 A: 349 15.8% 3.00-3.99 A: 887 40.3% 4.00-4.99 A: 819 37.2% 5.00-5.99 A: 147 6.7% 6.00- A: 0 0.0% All: 2203 100.0% Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. Peak list "c13ar.peaks" read, 569 peaks, 36 assignments. 569 of 4516 peaks, 569 of 4516 assignments selected. Volume of 569 peaks set. Calibration constant for peak list 3: 3.36E+06 Upper limit set for 569 peaks. Distance bounds: -2.99 A: 66 11.6% 3.00-3.99 A: 242 42.5% 4.00-4.99 A: 248 43.6% 5.00-5.99 A: 11 1.9% 6.00- A: 0 0.0% All: 569 100.0% 4516 of 4516 peaks, 4516 of 4516 assignments selected. 0 of 4516 peaks, 0 of 4516 assignments selected. Assignment of 4516 peaks deleted. 4516 of 4516 peaks, 4516 of 4516 assignments selected. Distance constraint file "cycle6.upl" read, 1386 upper limits, 1513 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 27660 upper limits, 27660 assignments. 1744 of 4516 peaks, 2061 of 5747 assignments selected. Peak list "n15no-cycle7.peaks" written, 1744 peaks, 1456 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1744 peaks, 1087 assignments. 2203 of 4516 peaks, 2932 of 5747 assignments selected. Peak list "c13no-cycle7.peaks" written, 2203 peaks, 2269 assignments. Peak list "c13no-cycle7-ref.peaks" written, 2203 peaks, 1174 assignments. 569 of 4516 peaks, 754 of 5747 assignments selected. Peak list "c13ar-cycle7.peaks" written, 569 peaks, 359 assignments. Peak list "c13ar-cycle7-ref.peaks" written, 569 peaks, 36 assignments. 2421 upper limits added, 3/102 at lower/upper bound, average 4.11 A. 518 duplicate distance constraints deleted. 186 ambiguous distance constraints replaced by 310 unambiguous ones. 621 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1406 upper limits, 1406 assignments. Distance bounds: -2.99 A: 35 2.5% 3.00-3.99 A: 511 36.3% 4.00-4.99 A: 580 41.3% 5.00-5.99 A: 280 19.9% 6.00- A: 0 0.0% All: 1406 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, 1406 upper limits, 1406 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 54 s, f = 18.5842. Structure annealed in 55 s, f = 20.3405. Structure annealed in 56 s, f = 10.0504. Structure annealed in 59 s, f = 171.318. Structure annealed in 56 s, f = 18.8243. Structure annealed in 58 s, f = 97.9508. Structure annealed in 56 s, f = 15.5872. Structure annealed in 55 s, f = 2.26380. Structure annealed in 53 s, f = 11.1155. Structure annealed in 53 s, f = 20.8658. Structure annealed in 52 s, f = 3.25759. Structure annealed in 52 s, f = 16.2289. Structure annealed in 55 s, f = 27.0533. Structure annealed in 59 s, f = 116.562. Structure annealed in 55 s, f = 18.6490. Structure annealed in 59 s, f = 149.176. Structure annealed in 56 s, f = 21.4326. Structure annealed in 56 s, f = 22.3494. Structure annealed in 56 s, f = 17.1074. Structure annealed in 54 s, f = 4.14243. Structure annealed in 54 s, f = 5.23226. Structure annealed in 54 s, f = 23.1245. Structure annealed in 56 s, f = 12.7045. Structure annealed in 54 s, f = 11.2256. Structure annealed in 53 s, f = 13.5099. Structure annealed in 54 s, f = 23.7642. Structure annealed in 56 s, f = 8.10898. Structure annealed in 55 s, f = 6.67211. Structure annealed in 56 s, f = 100.389. Structure annealed in 56 s, f = 22.9722. Structure annealed in 53 s, f = 18.1199. Structure annealed in 52 s, f = 5.46575. Structure annealed in 58 s, f = 120.778. Structure annealed in 56 s, f = 21.8126. Structure annealed in 54 s, f = 21.8865. Structure annealed in 55 s, f = 21.5159. Structure annealed in 53 s, f = 4.38921. Structure annealed in 55 s, f = 31.5767. Structure annealed in 54 s, f = 10.6180. Structure annealed in 58 s, f = 103.337. Structure annealed in 54 s, f = 20.9651. Structure annealed in 53 s, f = 4.74271. Structure annealed in 56 s, f = 257.163. Structure annealed in 56 s, f = 64.7733. Structure annealed in 55 s, f = 19.7219. Structure annealed in 56 s, f = 11.1289. Structure annealed in 56 s, f = 5.01614. Structure annealed in 55 s, f = 7.65499. Structure annealed in 56 s, f = 36.0249. Structure annealed in 61 s, f = 313.015. Structure annealed in 53 s, f = 16.1609. Structure annealed in 53 s, f = 17.0687. Structure annealed in 53 s, f = 4.53483. Structure annealed in 53 s, f = 7.29200. Structure annealed in 56 s, f = 7.44674. Structure annealed in 59 s, f = 282.528. Structure annealed in 55 s, f = 13.1832. Structure annealed in 56 s, f = 16.3320. Structure annealed in 60 s, f = 208.220. Structure annealed in 56 s, f = 20.3518. Structure annealed in 54 s, f = 20.8087. Structure annealed in 53 s, f = 3.02611. Structure annealed in 55 s, f = 8.32985. Structure annealed in 57 s, f = 21.0182. Structure annealed in 55 s, f = 45.1322. Structure annealed in 57 s, f = 23.5453. Structure annealed in 57 s, f = 39.7915. Structure annealed in 56 s, f = 14.6644. Structure annealed in 55 s, f = 50.8357. Structure annealed in 56 s, f = 32.6432. Structure annealed in 58 s, f = 302.569. Structure annealed in 54 s, f = 16.2516. Structure annealed in 53 s, f = 14.1590. Structure annealed in 56 s, f = 25.6270. Structure annealed in 59 s, f = 252.694. Structure annealed in 54 s, f = 21.2044. Structure annealed in 54 s, f = 25.2813. Structure annealed in 56 s, f = 7.41731. Structure annealed in 54 s, f = 6.60992. Structure annealed in 56 s, f = 10.8913. Structure annealed in 51 s, f = 6.14969. Structure annealed in 53 s, f = 6.92201. Structure annealed in 54 s, f = 11.5231. Structure annealed in 54 s, f = 8.75271. Structure annealed in 54 s, f = 6.54023. Structure annealed in 55 s, f = 20.6053. Structure annealed in 55 s, f = 26.8098. Structure annealed in 54 s, f = 3.01027. Structure annealed in 55 s, f = 12.3788. Structure annealed in 55 s, f = 3.42961. Structure annealed in 54 s, f = 14.0706. Structure annealed in 51 s, f = 5.40127. Structure annealed in 54 s, f = 7.79595. Structure annealed in 56 s, f = 22.9033. Structure annealed in 55 s, f = 64.7658. Structure annealed in 54 s, f = 5.46004. Structure annealed in 53 s, f = 9.47346. Structure annealed in 55 s, f = 3.03107. Structure annealed in 53 s, f = 5.67218. Structure annealed in 52 s, f = 3.78028. 100 structures finished in 577 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.26 6 0.0098 0.26 4 7.7 0.36 1 0.9001 6.62 2 3.01 8 0.0188 0.76 5 9.0 0.27 2 1.1094 7.93 3 3.03 14 0.0231 0.67 4 7.3 0.31 0 0.7220 4.94 4 3.03 17 0.0162 0.30 5 9.5 0.32 1 0.9359 6.01 5 3.26 18 0.0159 0.30 9 10.7 0.32 0 0.7216 4.94 6 3.43 11 0.0200 0.78 8 9.3 0.30 4 1.1955 7.46 7 3.78 14 0.0196 0.73 9 11.2 0.31 2 1.1758 7.80 8 4.14 16 0.0227 0.46 7 11.1 0.33 3 1.1264 7.46 9 4.39 15 0.0232 0.79 7 12.4 0.29 4 1.4447 9.98 10 4.53 17 0.0238 0.78 10 12.1 0.30 4 1.2073 6.52 11 4.74 20 0.0254 0.65 9 11.9 0.34 2 1.1100 6.77 12 5.02 24 0.0295 0.80 7 12.3 0.33 2 1.0056 5.76 13 5.23 15 0.0206 0.52 11 12.1 0.30 4 1.8748 16.52 14 5.40 27 0.0293 0.72 9 11.8 0.30 3 1.3614 8.87 15 5.46 26 0.0250 0.54 6 14.5 0.41 2 1.2225 8.24 16 5.47 29 0.0273 0.65 9 12.3 0.32 6 1.4359 8.54 17 5.67 28 0.0308 0.92 9 11.4 0.32 7 1.6725 11.11 18 6.15 26 0.0318 0.82 11 13.7 0.31 0 0.9538 4.56 19 6.54 27 0.0294 0.89 10 15.1 0.35 5 1.7330 11.38 20 6.61 29 0.0302 0.68 10 16.0 0.34 0 0.8884 4.47 Ave 4.56 19 0.0236 0.65 8 11.6 0.32 3 1.1898 7.79 +/- 1.25 7 0.0057 0.19 2 2.2 0.03 2 0.3113 2.79 Min 2.26 6 0.0098 0.26 4 7.3 0.27 0 0.7216 4.47 Max 6.61 29 0.0318 0.92 11 16.0 0.41 7 1.8748 16.52 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: 621 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, 1406 upper limits, 1406 assignments. Chemical shift list "at5g39720.prot" read, 1488 chemical shifts. *** WARNING: Assignment of peak 1044 not found in chemical shift list. *** WARNING: Assignment of peak 1045 not found in chemical shift list. *** WARNING: Assignment of peak 1046 not found in chemical shift list. *** WARNING: Assignment of peak 1047 not found in chemical shift list. *** WARNING: Assignment of peak 1048 not found in chemical shift list. *** WARNING: Assignment of peak 1049 not found in chemical shift list. *** WARNING: Assignment of peak 1052 not found in chemical shift list. *** WARNING: Assignment of peak 1056 not found in chemical shift list. *** WARNING: Assignment of peak 1326 not found in chemical shift list. *** WARNING: Assignment of peak 1327 not found in chemical shift list. *** WARNING: Assignment of peak 1329 not found in chemical shift list. *** WARNING: Assignment of peak 1330 not found in chemical shift list. *** WARNING: Assignment of peak 1332 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. Peak list "n15no.peaks" read, 1744 peaks, 1087 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 18 HIS HB2 HB3 1.6910 20 ******************** swapped 32 ILE HG12 HG13 0.5853 20 -------------------- as input 40 PRO HB2 HB3 0.4585 20 ******************** swapped 40 PRO HG2 HG3 0.6146 20 -------------------- as input 40 PRO HD2 HD3 0.6385 20 -------------------- as input 41 GLU HB2 HB3 0.3481 20 -------------------- as input 48 PRO HG2 HG3 0.4636 20 -------------------- as input 48 PRO HD2 HD3 0.7049 20 -------------------- as input 69 GLY HA2 HA3 0.3250 20 -------------------- as input 76 LEU HB2 HB3 0.8095 20 -------------------- as input 78 GLY HA2 HA3 0.2422 20 ******************** swapped 86 ASN HB2 HB3 0.6666 20 -------------------- as input 97 ARG HB2 HB3 0.4646 20 -------------------- as input 102 ILE HG12 HG13 0.6797 20 ******************** swapped 111 MET HB2 HB3 1.6495 20 -------------------- as input 15 stereo pairs assigned. Chemical shift list "at5g39720-final.prot" written, 1488 chemical shifts. Macro file "finalstereo.cya" written, 15 stereospecific assignments. Number of modified constraints: 1435 Distance constraint file "final.upl" written, 1435 upper limits, 1435 assignments. Distance bounds: -2.99 A: 44 3.1% 3.00-3.99 A: 534 37.2% 4.00-4.99 A: 594 41.4% 5.00-5.99 A: 255 17.8% 6.00- A: 8 0.6% All: 1435 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. 15 stereospecific assignments defined. Distance constraint file "final.upl" read, 1435 upper limits, 1435 assignments. Angle constraint file "at5g39720.aco" read, 189 constraints for 189 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 55 s, f = 14.8562. Structure annealed in 55 s, f = 6.66757. Structure annealed in 57 s, f = 16.2685. Structure annealed in 57 s, f = 14.0601. Structure annealed in 55 s, f = 2.52801. Structure annealed in 61 s, f = 204.448. Structure annealed in 55 s, f = 7.29592. Structure annealed in 57 s, f = 18.3139. Structure annealed in 55 s, f = 19.0726. Structure annealed in 59 s, f = 68.3234. Structure annealed in 58 s, f = 25.9196. Structure annealed in 56 s, f = 3.64597. Structure annealed in 55 s, f = 8.23965. Structure annealed in 60 s, f = 192.020. Structure annealed in 58 s, f = 189.738. Structure annealed in 55 s, f = 10.0135. Structure annealed in 57 s, f = 10.5081. Structure annealed in 57 s, f = 13.7831. Structure annealed in 56 s, f = 2.38642. Structure annealed in 57 s, f = 17.6825. Structure annealed in 58 s, f = 29.7852. Structure annealed in 55 s, f = 5.88557. Structure annealed in 57 s, f = 15.8365. Structure annealed in 60 s, f = 191.962. Structure annealed in 58 s, f = 8.77372. Structure annealed in 55 s, f = 16.2934. Structure annealed in 59 s, f = 27.1754. Structure annealed in 57 s, f = 2.40879. Structure annealed in 56 s, f = 7.81812. Structure annealed in 55 s, f = 6.13332. Structure annealed in 55 s, f = 20.3903. Structure annealed in 58 s, f = 124.057. Structure annealed in 57 s, f = 4.63850. Structure annealed in 53 s, f = 4.85671. Structure annealed in 58 s, f = 46.9808. Structure annealed in 55 s, f = 19.5896. Structure annealed in 55 s, f = 1.68672. Structure annealed in 63 s, f = 251.874. Structure annealed in 55 s, f = 7.56993. Structure annealed in 57 s, f = 13.7809. Structure annealed in 57 s, f = 18.0589. Structure annealed in 55 s, f = 4.05018. Structure annealed in 56 s, f = 22.3396. Structure annealed in 57 s, f = 2.79171. Structure annealed in 58 s, f = 120.130. Structure annealed in 54 s, f = 16.1980. Structure annealed in 55 s, f = 24.0648. Structure annealed in 57 s, f = 5.37379. Structure annealed in 55 s, f = 19.9747. Structure annealed in 57 s, f = 12.2406. Structure annealed in 54 s, f = 17.1630. Structure annealed in 55 s, f = 2.65445. Structure annealed in 55 s, f = 14.4126. Structure annealed in 56 s, f = 15.9424. Structure annealed in 59 s, f = 55.1423. Structure annealed in 56 s, f = 16.9774. Structure annealed in 55 s, f = 16.9637. Structure annealed in 61 s, f = 243.717. Structure annealed in 60 s, f = 226.421. Structure annealed in 55 s, f = 1.29925. Structure annealed in 55 s, f = 6.13377. Structure annealed in 57 s, f = 12.3296. Structure annealed in 53 s, f = 2.96279. Structure annealed in 60 s, f = 285.072. Structure annealed in 61 s, f = 166.818. Structure annealed in 57 s, f = 2.01044. Structure annealed in 54 s, f = 4.79712. Structure annealed in 55 s, f = 6.16620. Structure annealed in 58 s, f = 62.1168. Structure annealed in 60 s, f = 10.0623. Structure annealed in 53 s, f = 2.17792. Structure annealed in 56 s, f = 3.05904. Structure annealed in 59 s, f = 82.2600. Structure annealed in 59 s, f = 74.1891. Structure annealed in 56 s, f = 9.09697. Structure annealed in 56 s, f = 3.98383. Structure annealed in 61 s, f = 229.280. Structure annealed in 55 s, f = 10.1410. Structure annealed in 61 s, f = 48.1773. Structure annealed in 56 s, f = 4.62390. Structure annealed in 53 s, f = 21.0224. Structure annealed in 56 s, f = 24.1290. Structure annealed in 55 s, f = 14.0657. Structure annealed in 58 s, f = 176.540. Structure annealed in 56 s, f = 1.51264. Structure annealed in 55 s, f = 2.56603. Structure annealed in 55 s, f = 6.98621. Structure annealed in 54 s, f = 2.57627. Structure annealed in 56 s, f = 29.9264. Structure annealed in 56 s, f = 14.7414. Structure annealed in 52 s, f = 1.22628. Structure annealed in 57 s, f = 29.6697. Structure annealed in 58 s, f = 31.4486. Structure annealed in 53 s, f = 12.2061. Structure annealed in 55 s, f = 4.03522. Structure annealed in 56 s, f = 15.2304. Structure annealed in 52 s, f = 2.29670. Structure annealed in 54 s, f = 2.43865. Structure annealed in 54 s, f = 13.1630. Structure annealed in 52 s, f = 2.91060. 100 structures finished in 584 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.23 0 0.0031 0.08 4 4.7 0.32 0 0.5754 4.57 2 1.30 2 0.0048 0.15 4 5.3 0.30 0 0.5759 3.64 3 1.51 7 0.0081 0.24 5 5.2 0.32 0 0.5036 3.28 4 1.69 2 0.0048 0.14 4 6.7 0.32 2 0.9946 6.49 5 2.01 7 0.0084 0.33 6 7.3 0.32 1 0.7835 7.49 6 2.18 4 0.0108 0.52 4 6.8 0.30 3 0.9950 7.10 7 2.30 6 0.0080 0.32 6 8.0 0.32 2 1.0569 6.15 8 2.39 12 0.0098 0.24 4 8.1 0.30 2 1.1304 8.22 9 2.41 4 0.0053 0.17 8 7.0 0.40 1 0.7549 6.64 10 2.44 4 0.0059 0.16 8 8.5 0.31 3 0.9604 6.02 11 2.53 14 0.0118 0.33 5 7.7 0.32 1 0.9519 5.86 12 2.57 4 0.0063 0.21 9 9.0 0.38 0 0.5928 3.13 13 2.58 5 0.0073 0.31 9 8.0 0.41 1 0.7174 5.14 14 2.65 6 0.0086 0.34 7 8.8 0.32 0 0.7694 4.33 15 2.79 2 0.0048 0.23 11 7.9 0.40 1 0.6284 5.59 16 2.91 7 0.0091 0.34 9 9.1 0.40 0 0.6251 3.40 17 2.96 8 0.0081 0.28 9 8.5 0.42 1 0.8434 6.12 18 3.06 14 0.0145 0.44 7 9.6 0.33 0 0.7495 3.59 19 3.65 7 0.0097 0.34 9 10.8 0.36 5 1.4562 9.37 20 3.98 10 0.0114 0.34 11 12.2 0.33 5 1.1994 7.11 Ave 2.46 6 0.0080 0.27 7 8.0 0.34 1 0.8432 5.66 +/- 0.69 4 0.0028 0.10 2 1.8 0.04 2 0.2407 1.72 Min 1.23 0 0.0031 0.08 4 4.7 0.30 0 0.5036 3.13 Max 3.98 14 0.0145 0.52 11 12.2 0.42 5 1.4562 9.37 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 ------ --- --- --- --- 1 119 32 2 0 2 114 36 3 0 3 122 26 3 2 (SER 25, ASP 123) 4 117 21 9 6 (LYS 56, LEU 59, TYR 60, LYS 121, ALA 122, ASP 123) 5 116 32 3 2 (ASN 131, LYS 156) 6 119 30 3 1 (TYR 60) 7 113 33 6 1 (ALA 122) 8 117 34 1 1 (ASP 172) 9 115 34 3 1 (LYS 56) 10 116 31 5 1 (SER 25) 11 106 45 2 0 12 114 32 6 1 (ASN 93) 13 115 35 1 2 (ASP 123, LYS 156) 14 116 32 1 4 (LEU 55, LYS 121, ALA 122, ASP 125) 15 113 35 4 1 (GLU 129) 16 119 28 3 3 (LYS 121, ALA 122, ASP 172) 17 120 27 2 4 (PHE 26, LYS 155, LYS 156, ASP 172) 18 107 39 4 3 (CYS 10, LEU 59, GLU 91) 19 103 41 8 1 (ASP 13) 20 115 32 5 1 (LYS 121) all 75.0% 21.4% 2.4% 1.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 625 s Total computation time: 4540 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Aug-2005 00:46:54