___________________________________________________________________ CYANA 2.1 (intel) Copyright (c) 2002-05 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana-2.1/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. ------------------------------------------------------------ Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. 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 GLN 16 HG2 HIS 18 HB2 PHE 21 HZ GLY 24 H QA SER 25 H HA QB PHE 26 QE HZ PRO 29 QG MET 35 HB2 HG2 QE LEU 36 QD1 ARG 38 HG2 HD3 PRO 40 HB2 GLU 41 HB2 PHE 50 HZ ARG 52 HB2 QG QD PHE 53 HZ ARG 54 HG2 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 HG2 LEU 76 QD1 MET 77 QE SER 81 HB2 GLU 83 HB2 HG2 GLU 85 HB2 GLU 96 HG2 VAL 103 QG1 ARG 104 HD2 GLU 105 HG2 SER 108 HB2 GLU 109 HB2 LYS 110 HD2 HE2 MET 111 QE LYS 114 QG HD2 HE2 TYR 116 HB2 MET 117 HB2 QE LYS 121 HG2 HD2 ASP 123 HB2 PRO 124 HG2 HD2 ASP 125 HB2 MET 126 HA QB QG QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 HA HE3 ASN 131 H HA QB PHE 132 HZ GLU 134 HB2 TRP 135 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 HG2 HE2 LYS 142 HB2 HG2 QD HE2 PHE 143 QE HZ GLU 145 HB2 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 221 missing chemical shifts, completeness 77.2%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. *** WARNING: Assignment of peak 3802 not found in chemical shift list. *** WARNING: Assignment of peak 3803 not found in chemical shift list. *** WARNING: Assignment of peak 3804 not found in chemical shift list. Peak list "c13no.peaks" read, 2992 peaks, 2206 assignments. Atom Shift Dev Mean +/- Minimum Maximum QG GLU 91 0.205 10.42 2.29 0.20 1.48 2.79 HB2 GLU 94 0.734 5.63 2.03 0.23 0.72 2.90 NE ARG 104 76.896 4.25 84.33 1.75 78.96 89.30 NH2 ARG 104 6.391 50.25 71.72 1.30 70.00 74.30 4 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2209 0.003 0.003 0.044 0.013 2 0.040 2 2353 -0.003 -0.005 0.077 0.010 9 0.030 3 2353 -0.005 -0.020 0.297 0.090 0 0.450 Atom Residue Shift Median Deviation Peaks HE3 LYS 110 2.932 2.959 0.044 3 QG2 VAL 113 0.828 0.819 0.042 11 HA TRP 118 4.754 4.752 0.077 3 3 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 922 2 -0.077 HA TRP 118 1429 2 0.031 QD1 ILE 32 1431 2 0.031 QD1 ILE 32 3729 1 0.044 HE3 LYS 110 3770 2 0.031 QD1 ILE 32 3771 2 0.031 QD1 ILE 32 3772 2 0.031 QD1 ILE 32 3773 2 0.031 QD1 ILE 32 3777 2 0.031 QD1 ILE 32 3778 2 0.031 QD1 ILE 32 3801 1 -0.042 QG2 VAL 113 11 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. Peak list "n15no.peaks" read, 1788 peaks, 1232 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1232 0.005 0.006 0.032 0.014 0 0.040 2 1308 0.000 0.001 0.029 0.005 0 0.030 3 1308 0.013 0.012 0.276 0.055 0 0.450 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 713. Peak list "c13ar.peaks" read, 554 peaks, 157 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 157 0.006 0.004 0.079 0.015 1 0.040 2 187 -0.006 -0.007 0.019 0.009 0 0.030 3 187 0.000 0.001 0.120 0.012 0 0.450 Atom Residue Shift Median Deviation Peaks HA TRP 118 4.754 4.675 0.079 1 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 1 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Assignment of peak 3021 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3043. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3766 not found in chemical shift list. *** WARNING: Assignment of peak 3767 not found in chemical shift list. *** WARNING: Assignment of peak 3768 not found in chemical shift list. *** WARNING: Assignment of peak 3802 not found in chemical shift list. *** WARNING: Assignment of peak 3803 not found in chemical shift list. *** WARNING: Assignment of peak 3804 not found in chemical shift list. Peak list "c13no.peaks" read, 2992 peaks, 2206 assignments. 2992 of 2992 peaks, 2992 of 2992 assignments selected. Volume of 2992 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 2992 peaks. Distance bounds: -2.99 A: 413 13.8% 3.00-3.99 A: 1092 36.5% 4.00-4.99 A: 1251 41.8% 5.00-5.99 A: 236 7.9% 6.00- A: 0 0.0% All: 2992 100.0% Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. Peak list "n15no.peaks" read, 1788 peaks, 1232 assignments. 1788 of 4780 peaks, 1788 of 4780 assignments selected. Volume of 1788 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 1788 peaks. Distance bounds: -2.99 A: 141 7.9% 3.00-3.99 A: 510 28.5% 4.00-4.99 A: 869 48.6% 5.00-5.99 A: 266 14.9% 6.00- A: 0 0.0% All: 1788 100.0% Chemical shift list "at5g39720.prot" read, 1548 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 713. Peak list "c13ar.peaks" read, 554 peaks, 157 assignments. 554 of 5334 peaks, 554 of 5334 assignments selected. Volume of 554 peaks set. Calibration constant for peak list 3: 5.00E+06 Upper limit set for 554 peaks. Distance bounds: -2.99 A: 51 9.2% 3.00-3.99 A: 166 30.0% 4.00-4.99 A: 305 55.1% 5.00-5.99 A: 32 5.8% 6.00- A: 0 0.0% All: 554 100.0% 5334 of 5334 peaks, 5334 of 5334 assignments selected. 3059 upper limits added, 4/44 at lower/upper bound, average 4.14 A. Distance constraint file "at5g39720-in.upl" written, 3059 upper limits, 3059 assignments. Number of modified constraints: 1507 Distance constraint file "at5g39720.upl" written, 1507 upper limits, 1507 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1507 upper limits, 1507 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 84 s, f = 10.9828. Structure annealed in 86 s, f = 7.28689. Structure annealed in 87 s, f = 13.8037. Structure annealed in 86 s, f = 33.8558. Structure annealed in 86 s, f = 5.88380. Structure annealed in 85 s, f = 7.40673. Structure annealed in 86 s, f = 6.81074. Structure annealed in 87 s, f = 7.34534. Structure annealed in 86 s, f = 7.01184. Structure annealed in 85 s, f = 7.51729. Structure annealed in 88 s, f = 28.7741. Structure annealed in 88 s, f = 6.66403. Structure annealed in 84 s, f = 12.4258. Structure annealed in 87 s, f = 7.65201. Structure annealed in 87 s, f = 14.2555. Structure annealed in 86 s, f = 9.04257. Structure annealed in 85 s, f = 9.53034. Structure annealed in 84 s, f = 5.93519. Structure annealed in 83 s, f = 28.0291. Structure annealed in 85 s, f = 5.72658. Structure annealed in 84 s, f = 7.43108. Structure annealed in 89 s, f = 11.7277. Structure annealed in 86 s, f = 5.47189. Structure annealed in 88 s, f = 24.9398. Structure annealed in 81 s, f = 6.79406. Structure annealed in 84 s, f = 7.28584. Structure annealed in 86 s, f = 7.02320. Structure annealed in 85 s, f = 5.89194. Structure annealed in 86 s, f = 8.87598. Structure annealed in 85 s, f = 6.48584. Structure annealed in 85 s, f = 6.77048. Structure annealed in 81 s, f = 6.78047. Structure annealed in 86 s, f = 9.87667. Structure annealed in 86 s, f = 16.6110. Structure annealed in 87 s, f = 7.57090. Structure annealed in 85 s, f = 6.32033. Structure annealed in 86 s, f = 6.76398. Structure annealed in 85 s, f = 11.1787. Structure annealed in 89 s, f = 23.8065. Structure annealed in 86 s, f = 10.2959. Structure annealed in 84 s, f = 10.5929. Structure annealed in 85 s, f = 9.23232. Structure annealed in 85 s, f = 6.20019. Structure annealed in 83 s, f = 8.30074. Structure annealed in 86 s, f = 5.51448. Structure annealed in 85 s, f = 7.11978. Structure annealed in 85 s, f = 10.4056. Structure annealed in 84 s, f = 7.59892. Structure annealed in 85 s, f = 22.6774. Structure annealed in 88 s, f = 6.43841. Structure annealed in 81 s, f = 6.90414. Structure annealed in 85 s, f = 20.3366. Structure annealed in 84 s, f = 6.09658. Structure annealed in 85 s, f = 6.64636. Structure annealed in 92 s, f = 180.444. Structure annealed in 87 s, f = 36.4307. Structure annealed in 85 s, f = 5.69032. Structure annealed in 85 s, f = 8.89383. Structure annealed in 85 s, f = 5.88501. Structure annealed in 86 s, f = 9.57297. Structure annealed in 86 s, f = 5.60973. Structure annealed in 88 s, f = 9.20209. Structure annealed in 86 s, f = 8.15117. Structure annealed in 86 s, f = 8.13445. Structure annealed in 87 s, f = 29.5114. Structure annealed in 86 s, f = 8.12336. Structure annealed in 85 s, f = 7.82780. Structure annealed in 84 s, f = 25.1995. Structure annealed in 85 s, f = 6.88210. Structure annealed in 88 s, f = 6.67842. Structure annealed in 85 s, f = 5.99482. Structure annealed in 85 s, f = 12.5128. Structure annealed in 86 s, f = 8.22677. Structure annealed in 85 s, f = 5.47499. Structure annealed in 85 s, f = 7.08332. Structure annealed in 84 s, f = 6.20583. Structure annealed in 88 s, f = 5.28873. Structure annealed in 87 s, f = 4.87648. Structure annealed in 83 s, f = 7.45988. Structure annealed in 84 s, f = 17.5546. Structure annealed in 87 s, f = 16.4965. Structure annealed in 86 s, f = 25.8880. Structure annealed in 81 s, f = 8.95648. Structure annealed in 95 s, f = 322.495. Structure annealed in 94 s, f = 329.417. Structure annealed in 86 s, f = 6.06470. Structure annealed in 86 s, f = 24.5809. Structure annealed in 85 s, f = 7.78328. Structure annealed in 84 s, f = 12.3763. Structure annealed in 86 s, f = 5.70136. Structure annealed in 88 s, f = 7.69921. Structure annealed in 88 s, f = 10.4550. Structure annealed in 86 s, f = 22.6218. Structure annealed in 84 s, f = 10.2337. Structure annealed in 85 s, f = 7.64198. Structure annealed in 87 s, f = 8.17943. Structure annealed in 84 s, f = 5.41510. Structure annealed in 91 s, f = 89.5742. Structure annealed in 85 s, f = 10.4526. Structure annealed in 84 s, f = 11.1480. 100 structures finished in 4311 s (43 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 4.88 12 0.0234 0.63 3 10.9 0.30 3 1.3353 10.05 2 5.29 11 0.0232 0.64 6 12.3 0.30 2 1.1752 9.29 3 5.42 18 0.0245 0.63 4 12.3 0.35 2 1.1795 9.21 4 5.47 15 0.0252 0.64 1 12.9 0.30 3 1.2347 9.51 5 5.48 15 0.0248 0.62 6 11.5 0.30 4 1.2548 8.73 6 5.51 14 0.0243 0.62 5 12.7 0.28 3 1.3112 9.20 7 5.61 13 0.0240 0.60 8 12.6 0.34 2 1.0885 8.60 8 5.69 14 0.0234 0.62 4 12.5 0.30 3 1.7511 15.77 9 5.70 15 0.0257 0.60 4 11.7 0.28 3 1.3486 8.91 10 5.73 15 0.0245 0.62 6 12.3 0.30 3 1.2511 8.77 11 5.88 19 0.0263 0.76 4 11.6 0.30 4 1.4735 10.44 12 5.89 16 0.0253 0.64 3 13.6 0.30 2 1.2542 10.06 13 5.89 18 0.0249 0.66 4 13.5 0.30 2 1.2503 10.61 14 5.94 18 0.0254 0.63 4 12.6 0.33 2 1.3331 9.24 15 5.99 13 0.0240 0.60 7 12.3 0.30 3 1.7989 15.13 16 6.06 19 0.0239 0.64 6 12.9 0.30 3 1.8436 15.85 17 6.10 13 0.0228 0.60 8 14.1 0.35 3 1.3875 8.51 18 6.20 18 0.0247 0.59 7 12.9 0.33 3 1.7039 15.30 19 6.21 18 0.0257 0.66 5 14.1 0.37 2 1.2681 9.82 20 6.32 18 0.0259 0.68 4 14.5 0.31 4 1.3586 9.84 Ave 5.76 16 0.0246 0.63 5 12.7 0.31 3 1.3801 10.64 +/- 0.35 2 0.0010 0.04 2 0.9 0.02 1 0.2142 2.51 Min 4.88 11 0.0228 0.59 1 10.9 0.28 2 1.0885 8.51 Max 6.32 19 0.0263 0.76 8 14.5 0.37 4 1.8436 15.85 Cut 0.20 0.20 5.00 Overview file "at5g39720.ovw" written. PDB coordinate file "at5g39720.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 111 38 3 1 (GLU 70) 2 103 43 5 2 (HIS 3, PHE 127) 3 108 34 9 2 (ARG 58, GLU 94) 4 106 37 6 4 (HIS 6, LYS 56, PHE 127, LEU 169) 5 105 39 7 2 (HIS 2, LEU 8) 6 106 42 3 2 (LEU 55, ARG 58) 7 102 45 5 1 (GLU 70) 8 107 37 8 1 (ASP 125) 9 108 40 3 2 (ASP 123, GLU 129) 10 106 32 13 2 (HIS 2, LEU 169) 11 99 47 5 2 (TYR 60, GLU 70) 12 110 34 6 3 (TYR 60, LYS 155, LYS 156) 13 110 36 6 1 (LYS 56) 14 113 35 3 2 (HIS 2, LEU 55) 15 109 39 3 2 (LEU 17, LYS 156) 16 109 39 4 1 (GLU 129) 17 107 41 4 1 (ASP 163) 18 111 34 8 0 19 104 38 7 4 (GLU 70, LYS 121, ASP 123, MET 126) 20 104 43 3 3 (ASP 125, PHE 127, ASN 131) all 69.9% 25.3% 3.6% 1.2% Postscript file "at5g39720.rama" written.