___________________________________________________________________ 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, 1559 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 GLU 67 HB2 HG2 LYS 68 HG2 HD2 HE2 LYS 74 HG2 LEU 76 QD1 MET 77 QE SER 81 QB GLU 83 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 QE PHE 127 HB2 QE HZ GLU 129 HB2 HG2 TRP 130 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 215 missing chemical shifts, completeness 77.8%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1559 chemical shifts. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 306. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** 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 3527. *** 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. *** WARNING: Assignment of peak 3846 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3846. *** WARNING: Assignment of peak 3850 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3850. *** WARNING: Assignment of peak 3853 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3853. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Inconsistent heavy atom assignment for peak 3874. *** WARNING: Inconsistent heavy atom assignment for peak 3875. Peak list "c13no.peaks" read, 3045 peaks, 2262 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 2265 0.003 0.003 0.058 0.013 5 0.040 2 2427 -0.003 -0.004 0.077 0.010 11 0.030 3 2427 -0.004 -1.982 947.489 43.007 7 0.450 Atom Residue Shift Median Deviation Peaks HB3 MET 77 1.918 1.860 0.058 4 CB ASP 82 41.013 40.838 10.799 5 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 H PHE 127 7.142 7.141 0.047 4 6 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 306 3 -947.489 CD PRO 65 922 2 -0.077 HA TRP 118 948 1 0.047 H PHE 127 1429 2 0.031 QD1 ILE 32 1431 2 0.031 QD1 ILE 32 1790 1 -0.058 HB3 MET 77 1790 2 -0.058 HB3 MET 77 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 3846 3 -947.489 CD PRO 65 3850 3 -947.489 CD PRO 65 3853 3 -947.489 CD PRO 65 3854 3 -947.489 CD PRO 65 3874 3 -10.799 CB ASP 82 3875 3 -10.799 CB ASP 82 3890 2 -0.058 HB3 MET 77 23 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1559 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 202. Peak list "n15no.peaks" read, 1791 peaks, 1251 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1251 0.005 0.006 0.049 0.014 2 0.040 2 1326 0.000 0.001 0.029 0.005 0 0.030 3 1326 0.007 0.012 0.276 0.055 0 0.450 Atom Residue Shift Median Deviation Peaks QG1 VAL 43 1.002 0.984 0.048 4 H PHE 127 7.142 7.191 0.049 1 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 1909 1 0.049 H PHE 127 2047 1 -0.048 QG1 VAL 43 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1559 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, 158 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 158 0.007 0.007 0.421 0.037 2 0.040 2 188 -0.006 -0.007 0.019 0.009 0 0.030 3 188 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 HA TRP 130 4.587 5.008 0.421 1 2 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 307 1 -0.079 HA TRP 118 715 1 0.421 HA TRP 130 2 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1559 chemical shifts. *** WARNING: Assignment of peak 306 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 306. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** 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 3527. *** 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. *** WARNING: Assignment of peak 3846 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3846. *** WARNING: Assignment of peak 3850 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3850. *** WARNING: Assignment of peak 3853 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3853. *** WARNING: Assignment of peak 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Inconsistent heavy atom assignment for peak 3874. *** WARNING: Inconsistent heavy atom assignment for peak 3875. Peak list "c13no.peaks" read, 3045 peaks, 2262 assignments. 3045 of 3045 peaks, 3045 of 3045 assignments selected. Volume of 3045 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3045 peaks. Distance bounds: -2.99 A: 421 13.8% 3.00-3.99 A: 1099 36.1% 4.00-4.99 A: 1282 42.1% 5.00-5.99 A: 243 8.0% 6.00- A: 0 0.0% All: 3045 100.0% Chemical shift list "at5g39720.prot" read, 1559 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 202. Peak list "n15no.peaks" read, 1791 peaks, 1251 assignments. 1791 of 4836 peaks, 1791 of 4836 assignments selected. Volume of 1791 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 1791 peaks. Distance bounds: -2.99 A: 141 7.9% 3.00-3.99 A: 510 28.5% 4.00-4.99 A: 874 48.8% 5.00-5.99 A: 264 14.7% 6.00- A: 0 0.0% All: 1791 100.0% Chemical shift list "at5g39720.prot" read, 1559 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, 158 assignments. 554 of 5390 peaks, 554 of 5390 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% 5390 of 5390 peaks, 5390 of 5390 assignments selected. 3126 upper limits added, 4/43 at lower/upper bound, average 4.14 A. Distance constraint file "at5g39720-in.upl" written, 3126 upper limits, 3126 assignments. Number of modified constraints: 1549 Distance constraint file "at5g39720.upl" written, 1549 upper limits, 1549 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1549 upper limits, 1549 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 87 s, f = 9.80499. Structure annealed in 89 s, f = 7.74113. Structure annealed in 87 s, f = 9.07489. Structure annealed in 83 s, f = 7.88790. Structure annealed in 82 s, f = 7.74050. Structure annealed in 86 s, f = 9.76368. Structure annealed in 90 s, f = 58.5269. Structure annealed in 86 s, f = 8.30146. Structure annealed in 87 s, f = 30.8885. Structure annealed in 87 s, f = 30.7962. Structure annealed in 89 s, f = 11.1821. Structure annealed in 88 s, f = 13.6910. Structure annealed in 87 s, f = 6.37673. Structure annealed in 86 s, f = 9.21207. Structure annealed in 85 s, f = 16.0021. Structure annealed in 88 s, f = 16.9438. Structure annealed in 86 s, f = 17.8036. Structure annealed in 89 s, f = 16.2201. Structure annealed in 85 s, f = 8.19105. Structure annealed in 87 s, f = 8.27534. Structure annealed in 86 s, f = 8.46140. Structure annealed in 88 s, f = 21.4421. Structure annealed in 84 s, f = 9.07391. Structure annealed in 88 s, f = 11.2705. Structure annealed in 87 s, f = 28.4437. Structure annealed in 87 s, f = 14.6304. Structure annealed in 88 s, f = 8.62399. Structure annealed in 88 s, f = 9.57191. Structure annealed in 85 s, f = 7.03728. Structure annealed in 88 s, f = 11.8542. Structure annealed in 89 s, f = 9.68223. Structure annealed in 87 s, f = 9.23108. Structure annealed in 85 s, f = 6.72269. Structure annealed in 87 s, f = 6.38392. Structure annealed in 85 s, f = 7.93233. Structure annealed in 84 s, f = 6.83144. Structure annealed in 86 s, f = 30.1730. Structure annealed in 85 s, f = 9.55206. Structure annealed in 86 s, f = 29.0661. Structure annealed in 86 s, f = 14.4055. Structure annealed in 87 s, f = 10.0243. Structure annealed in 84 s, f = 9.20172. Structure annealed in 86 s, f = 14.8479. Structure annealed in 86 s, f = 31.8272. Structure annealed in 94 s, f = 396.809. Structure annealed in 91 s, f = 37.4182. Structure annealed in 86 s, f = 8.67092. Structure annealed in 90 s, f = 50.3937. Structure annealed in 85 s, f = 8.02862. Structure annealed in 85 s, f = 8.50026. Structure annealed in 86 s, f = 9.05477. Structure annealed in 85 s, f = 7.15978. Structure annealed in 84 s, f = 27.7339. Structure annealed in 87 s, f = 9.06287. Structure annealed in 81 s, f = 8.49216. Structure annealed in 87 s, f = 20.8347. Structure annealed in 86 s, f = 16.4329. Structure annealed in 82 s, f = 8.25548. Structure annealed in 82 s, f = 8.38532. Structure annealed in 89 s, f = 39.2914. Structure annealed in 86 s, f = 9.99048. Structure annealed in 81 s, f = 6.24825. Structure annealed in 86 s, f = 9.77493. Structure annealed in 86 s, f = 6.40733. Structure annealed in 87 s, f = 7.08802. Structure annealed in 86 s, f = 8.11946. Structure annealed in 87 s, f = 8.15986. Structure annealed in 85 s, f = 8.55014. Structure annealed in 88 s, f = 9.92318. Structure annealed in 88 s, f = 11.0600. Structure annealed in 81 s, f = 11.3102. Structure annealed in 86 s, f = 12.6339. Structure annealed in 87 s, f = 16.1456. Structure annealed in 86 s, f = 9.21383. Structure annealed in 87 s, f = 6.92147. Structure annealed in 88 s, f = 8.90776. Structure annealed in 86 s, f = 8.86450. Structure annealed in 85 s, f = 7.66253. Structure annealed in 92 s, f = 329.013. Structure annealed in 86 s, f = 9.04054. Structure annealed in 86 s, f = 7.10526. Structure annealed in 87 s, f = 11.3586. Structure annealed in 85 s, f = 7.74255. Structure annealed in 87 s, f = 13.3784. Structure annealed in 88 s, f = 8.04724. Structure annealed in 86 s, f = 8.38178. Structure annealed in 85 s, f = 7.92300. Structure annealed in 85 s, f = 10.3338. Structure annealed in 94 s, f = 361.304. Structure annealed in 86 s, f = 7.44231. Structure annealed in 85 s, f = 8.73504. Structure annealed in 86 s, f = 7.35664. Structure annealed in 83 s, f = 48.2475. Structure annealed in 85 s, f = 10.2263. Structure annealed in 87 s, f = 16.9932. Structure annealed in 86 s, f = 13.3383. Structure annealed in 87 s, f = 10.3750. Structure annealed in 84 s, f = 10.9975. Structure annealed in 87 s, f = 7.47632. Structure annealed in 84 s, f = 9.47794. 100 structures finished in 4342 s (43 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.25 21 0.0272 0.64 4 12.0 0.30 4 1.3775 8.81 2 6.38 18 0.0277 0.68 4 12.4 0.30 2 1.4355 9.96 3 6.38 20 0.0270 0.66 4 12.4 0.30 2 1.4336 9.89 4 6.41 20 0.0274 0.63 4 12.4 0.30 5 1.6082 9.36 5 6.72 19 0.0265 0.66 5 13.9 0.30 5 1.7268 9.44 6 6.83 24 0.0284 0.67 2 13.1 0.30 7 1.7518 8.88 7 6.92 20 0.0264 0.64 6 15.7 0.30 2 1.4401 11.40 8 7.04 18 0.0269 0.69 6 14.4 0.28 5 1.7681 10.21 9 7.09 22 0.0297 0.69 4 14.3 0.30 2 1.3536 9.19 10 7.11 23 0.0291 0.65 2 14.0 0.31 2 1.5831 9.64 11 7.16 21 0.0292 0.79 2 14.0 0.29 3 1.6538 10.11 12 7.36 22 0.0280 0.85 4 14.5 0.31 3 1.8350 14.28 13 7.44 19 0.0274 0.69 7 14.8 0.30 4 1.9440 15.97 14 7.48 20 0.0268 0.67 6 15.6 0.30 9 1.9278 10.15 15 7.66 18 0.0275 0.70 7 16.1 0.29 4 1.9335 14.54 16 7.74 19 0.0274 0.83 6 14.7 0.45 3 2.0088 17.51 17 7.74 21 0.0291 0.86 6 13.9 0.31 2 1.7466 13.92 18 7.74 20 0.0281 0.62 6 15.5 0.30 8 1.8945 9.00 19 7.89 16 0.0271 0.87 9 16.5 0.31 2 1.7652 14.66 20 7.92 24 0.0284 0.72 6 15.1 0.30 7 2.0640 15.25 Ave 7.16 20 0.0278 0.71 5 14.3 0.31 4 1.7126 11.61 +/- 0.53 2 0.0009 0.08 2 1.3 0.03 2 0.2142 2.75 Min 6.25 16 0.0264 0.62 2 12.0 0.28 2 1.3536 8.81 Max 7.92 24 0.0297 0.87 9 16.5 0.45 9 2.0640 17.51 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 ------ --- --- --- --- 1 115 28 7 3 (ASP 123, PHE 127, GLU 129) 2 115 34 4 0 3 107 39 5 2 (ARG 54, TYR 60) 4 110 41 1 1 (LYS 56) 5 108 39 3 3 (LEU 59, GLU 70, GLU 129) 6 107 43 1 2 (ASP 13, GLU 70) 7 108 35 9 1 (HIS 6) 8 107 41 3 2 (ASP 13, MET 126) 9 107 37 6 3 (LYS 121, LYS 156, ARG 170) 10 109 35 6 3 (HIS 2, TYR 60, ASP 125) 11 112 35 3 3 (HIS 2, TYR 60, ASP 125) 12 108 36 8 1 (LEU 59) 13 108 37 7 1 (ASP 123) 14 112 34 5 2 (ASP 123, GLU 129) 15 106 38 8 1 (ASP 13) 16 107 37 5 4 (ASP 13, ARG 54, ARG 170, ASP 172) 17 107 31 13 2 (ARG 54, GLU 129) 18 107 41 3 2 (ARG 54, TYR 60) 19 111 34 7 1 (HIS 5) 20 109 35 7 2 (ASP 13, ARG 54) all 71.2% 23.9% 3.6% 1.3% Postscript file "at5g39720.rama" written.