___________________________________________________________________ CYANA 2.0 (intel) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/usr/local/lib/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "at5g39720.seq" read, 173 residues. ------------------------------------------------------------ Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1545 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 QG 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 77.1%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3683 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3683. *** WARNING: Assignment of peak 3685 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3685. *** WARNING: Assignment of peak 3686 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3686. *** WARNING: Assignment of peak 3687 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3687. *** WARNING: Assignment of peak 3688 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3688. *** WARNING: Assignment of peak 3689 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3689. *** WARNING: Assignment of peak 3690 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3690. *** WARNING: Assignment of peak 3696 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3696. *** WARNING: Assignment of peak 3697 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3697. *** WARNING: Assignment of peak 3698 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3698. *** WARNING: Assignment of peak 3699 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3699. *** WARNING: Assignment of peak 3700 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Assignment of peak 3701 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Assignment of peak 3703 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3703. Peak list "c13no.peaks" read, 2938 peaks, 2279 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 2280 0.003 0.003 0.036 0.013 0 0.040 2 2299 -0.004 -0.005 0.077 0.010 1 0.030 3 2299 -0.014 -5.901 965.549 75.348 14 0.450 Atom Residue Shift Median Deviation Peaks HA TRP 118 4.754 4.677 0.077 1 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 922 2 -0.077 HA TRP 118 3683 3 -965.549 CB TRP 118 3685 3 -965.549 CB TRP 118 3686 3 -965.549 CB TRP 118 3687 3 -965.549 CB TRP 118 3688 3 -965.549 CB TRP 118 3689 3 -965.549 CB TRP 118 3690 3 -965.549 CB TRP 118 3696 3 -965.549 CB TRP 118 3697 3 -965.549 CB TRP 118 3698 3 -965.549 CB TRP 118 3699 3 -965.549 CB TRP 118 3700 3 -965.549 CB TRP 118 3701 3 -965.549 CB TRP 118 3703 3 -965.549 CB TRP 118 15 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. Peak list "n15no.peaks" read, 1781 peaks, 1292 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1292 0.005 0.006 0.038 0.014 0 0.040 2 1292 0.000 0.000 0.029 0.005 0 0.030 3 1292 0.010 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, 1545 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, 185 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 185 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, 1545 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 3681. *** WARNING: Assignment of peak 3683 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3683. *** WARNING: Assignment of peak 3685 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3685. *** WARNING: Assignment of peak 3686 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3686. *** WARNING: Assignment of peak 3687 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3687. *** WARNING: Assignment of peak 3688 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3688. *** WARNING: Assignment of peak 3689 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3689. *** WARNING: Assignment of peak 3690 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3690. *** WARNING: Assignment of peak 3696 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3696. *** WARNING: Assignment of peak 3697 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3697. *** WARNING: Assignment of peak 3698 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3698. *** WARNING: Assignment of peak 3699 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3699. *** WARNING: Assignment of peak 3700 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3700. *** WARNING: Assignment of peak 3701 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3701. *** WARNING: Assignment of peak 3703 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3703. Peak list "c13no.peaks" read, 2938 peaks, 2279 assignments. 2938 of 2938 peaks, 2938 of 2938 assignments selected. Volume of 2938 peaks set. Calibration constant for peak list 1: 1.13E+07 Upper limit set for 2938 peaks. Distance bounds: -2.99 A: 383 13.0% 3.00-3.99 A: 997 33.9% 4.00-4.99 A: 1270 43.2% 5.00-5.99 A: 288 9.8% 6.00- A: 0 0.0% All: 2938 100.0% Chemical shift list "at5g39720.prot" read, 1545 chemical shifts. Peak list "n15no.peaks" read, 1781 peaks, 1292 assignments. 1781 of 4719 peaks, 1781 of 4719 assignments selected. Volume of 1781 peaks set. Calibration constant for peak list 2: 8.32E+06 Upper limit set for 1781 peaks. Distance bounds: -2.99 A: 160 9.0% 3.00-3.99 A: 613 34.4% 4.00-4.99 A: 836 46.9% 5.00-5.99 A: 172 9.7% 6.00- A: 0 0.0% All: 1781 100.0% Chemical shift list "at5g39720.prot" read, 1545 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, 185 assignments. 554 of 5273 peaks, 554 of 5273 assignments selected. Volume of 554 peaks set. Calibration constant for peak list 3: 4.61E+06 Upper limit set for 554 peaks. Distance bounds: -2.99 A: 53 9.6% 3.00-3.99 A: 179 32.3% 4.00-4.99 A: 298 53.8% 5.00-5.99 A: 24 4.3% 6.00- A: 0 0.0% All: 554 100.0% 5273 of 5273 peaks, 5273 of 5273 assignments selected. 3212 upper limits added, 2/49 at lower/upper bound, average 4.15 A. Distance constraint file "at5g39720-in.upl" written, 3212 upper limits, 3212 assignments. Too restrictive distance constraints: limit dmin dmax Upper HA ASP 28 - HB2 PRO 29 4.51 4.83 6.54 Number of modified constraints: 1648 Distance constraint file "at5g39720.upl" written, 1648 upper limits, 1648 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1648 upper limits, 1648 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 73 s, f = 9.95310. Structure annealed in 73 s, f = 12.8681. Structure annealed in 74 s, f = 12.2972. Structure annealed in 74 s, f = 13.1267. Structure annealed in 72 s, f = 13.9778. Structure annealed in 72 s, f = 9.65285. Structure annealed in 74 s, f = 14.2859. Structure annealed in 72 s, f = 28.6473. Structure annealed in 71 s, f = 9.94916. Structure annealed in 73 s, f = 57.1612. Structure annealed in 75 s, f = 9.21235. Structure annealed in 74 s, f = 13.6337. Structure annealed in 73 s, f = 13.2517. Structure annealed in 71 s, f = 15.5835. Structure annealed in 69 s, f = 10.4418. Structure annealed in 71 s, f = 9.50454. Structure annealed in 73 s, f = 11.6298. Structure annealed in 71 s, f = 13.6648. Structure annealed in 72 s, f = 12.1224. Structure annealed in 72 s, f = 11.1696. Structure annealed in 72 s, f = 10.9631. Structure annealed in 71 s, f = 12.2493. Structure annealed in 72 s, f = 11.4256. Structure annealed in 71 s, f = 9.43825. Structure annealed in 73 s, f = 13.5720. Structure annealed in 73 s, f = 9.19609. Structure annealed in 74 s, f = 10.1880. Structure annealed in 72 s, f = 9.66090. Structure annealed in 72 s, f = 15.5777. Structure annealed in 71 s, f = 17.6766. Structure annealed in 72 s, f = 18.6222. Structure annealed in 71 s, f = 13.3349. Structure annealed in 73 s, f = 9.79165. Structure annealed in 73 s, f = 18.8343. Structure annealed in 73 s, f = 16.2818. Structure annealed in 74 s, f = 32.8833. Structure annealed in 71 s, f = 15.9152. Structure annealed in 76 s, f = 41.1810. Structure annealed in 77 s, f = 93.7240. Structure annealed in 71 s, f = 10.0437. Structure annealed in 71 s, f = 9.46057. Structure annealed in 73 s, f = 18.8519. Structure annealed in 71 s, f = 9.37416. Structure annealed in 73 s, f = 11.2540. Structure annealed in 71 s, f = 10.2119. Structure annealed in 73 s, f = 11.9793. Structure annealed in 72 s, f = 12.1549. Structure annealed in 72 s, f = 31.7338. Structure annealed in 74 s, f = 16.2577. Structure annealed in 72 s, f = 9.32913. Structure annealed in 70 s, f = 9.59971. Structure annealed in 73 s, f = 11.1542. Structure annealed in 70 s, f = 9.22413. Structure annealed in 72 s, f = 11.0999. Structure annealed in 72 s, f = 10.8008. Structure annealed in 71 s, f = 21.7505. Structure annealed in 74 s, f = 11.1847. Structure annealed in 71 s, f = 17.1983. Structure annealed in 71 s, f = 10.5684. Structure annealed in 71 s, f = 11.9142. Structure annealed in 72 s, f = 10.4625. Structure annealed in 78 s, f = 324.755. Structure annealed in 73 s, f = 19.2071. Structure annealed in 74 s, f = 24.6888. Structure annealed in 72 s, f = 12.2921. Structure annealed in 73 s, f = 10.3891. Structure annealed in 71 s, f = 10.0108. Structure annealed in 71 s, f = 9.58828. Structure annealed in 73 s, f = 17.9762. Structure annealed in 71 s, f = 8.95316. Structure annealed in 73 s, f = 16.4541. Structure annealed in 72 s, f = 8.63501. Structure annealed in 74 s, f = 12.2302. Structure annealed in 72 s, f = 13.2502. Structure annealed in 74 s, f = 14.5192. Structure annealed in 74 s, f = 11.0005. Structure annealed in 73 s, f = 9.24333. Structure annealed in 73 s, f = 9.13454. Structure annealed in 74 s, f = 19.1368. Structure annealed in 74 s, f = 17.6104. Structure annealed in 73 s, f = 12.1997. Structure annealed in 73 s, f = 11.2505. Structure annealed in 73 s, f = 11.5875. Structure annealed in 71 s, f = 13.8777. Structure annealed in 73 s, f = 8.73962. Structure annealed in 73 s, f = 10.3573. Structure annealed in 81 s, f = 320.439. Structure annealed in 74 s, f = 11.4980. Structure annealed in 72 s, f = 22.3783. Structure annealed in 71 s, f = 12.8010. Structure annealed in 72 s, f = 27.6003. Structure annealed in 74 s, f = 10.9619. Structure annealed in 72 s, f = 9.39471. Structure annealed in 73 s, f = 12.5161. Structure annealed in 72 s, f = 36.3707. Structure annealed in 74 s, f = 25.0097. Structure annealed in 75 s, f = 42.3715. Structure annealed in 72 s, f = 10.8920. Structure annealed in 71 s, f = 10.2704. Structure annealed in 72 s, f = 10.6847. 100 structures finished in 3654 s (36 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.64 29 0.0322 0.96 7 13.9 0.33 4 1.4292 7.58 2 8.74 33 0.0336 0.97 5 12.8 0.33 2 1.3308 8.63 3 8.95 33 0.0332 0.96 5 14.0 0.33 3 1.3584 9.69 4 9.13 34 0.0347 0.96 5 14.8 0.33 2 1.2595 8.42 5 9.20 32 0.0330 0.96 10 14.4 0.33 3 1.3387 9.03 6 9.21 29 0.0332 0.97 6 15.2 0.32 4 1.4073 8.84 7 9.22 34 0.0337 0.96 8 14.4 0.31 2 1.3941 8.22 8 9.24 32 0.0333 0.97 8 14.7 0.33 2 1.3181 7.34 9 9.33 31 0.0330 0.97 6 14.9 0.31 5 1.7953 15.41 10 9.37 34 0.0349 0.96 5 14.1 0.33 3 1.3912 8.44 11 9.39 38 0.0337 0.96 6 14.7 0.33 5 1.5441 8.32 12 9.44 34 0.0335 0.96 7 15.1 0.32 4 1.5510 7.98 13 9.46 37 0.0336 0.96 7 15.7 0.33 2 1.2995 8.81 14 9.50 23 0.0344 0.97 11 14.4 0.33 2 1.1433 7.45 15 9.59 33 0.0333 0.96 7 16.6 0.33 3 1.3083 8.59 16 9.60 28 0.0330 0.97 8 15.7 0.31 2 1.7862 16.24 17 9.65 32 0.0330 0.97 9 15.0 0.44 2 1.8628 18.72 18 9.66 35 0.0337 0.96 6 16.5 0.33 6 1.5241 7.90 19 9.79 38 0.0349 0.96 8 14.9 0.33 3 1.4700 8.06 20 9.95 28 0.0325 0.97 10 16.8 0.31 3 1.7947 16.36 Ave 9.35 32 0.0335 0.96 7 14.9 0.33 3 1.4653 10.00 +/- 0.32 4 0.0007 0.00 2 1.0 0.03 1 0.1970 3.43 Min 8.64 23 0.0322 0.96 5 12.8 0.31 2 1.1433 7.34 Max 9.95 38 0.0349 0.97 11 16.8 0.44 6 1.8628 18.72 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 ------ --- --- --- --- 1 113 32 8 0 2 108 39 5 1 (TYR 60) 3 109 39 5 0 4 105 42 3 3 (GLU 70, LYS 155, LYS 156) 5 111 36 4 2 (HIS 2, GLN 160) 6 110 35 6 2 (TYR 60, GLU 70) 7 113 35 5 0 8 111 37 4 1 (TYR 60) 9 103 43 5 2 (TYR 60, ASP 172) 10 109 39 4 1 (ILE 165) 11 102 42 5 4 (ASP 13, PHE 127, GLU 129, LYS 156) 12 107 44 1 1 (TYR 60) 13 111 35 5 2 (ASP 123, GLU 129) 14 112 35 2 4 (ARG 58, ASP 125, GLU 129, LYS 156) 15 121 27 5 0 16 102 39 10 2 (ASP 13, ASP 123) 17 103 39 8 3 (LYS 155, LYS 156, ILE 165) 18 110 36 5 2 (ASP 123, PHE 127) 19 106 42 5 0 20 105 38 9 1 (LYS 156) all 70.9% 24.6% 3.4% 1.0% Postscript file "at5g39720.rama" written.