___________________________________________________________________ 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, 1563 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 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 QE HZ GLU 134 HB2 TRP 135 HE3 HZ3 LYS 136 HA HB2 HG2 QD HE2 ARG 137 HB2 HIS 139 HD2 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 214 missing chemical shifts, completeness 78.0%. ------------------------------------------------------------ Peak list : c13no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 628. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1319. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** WARNING: Inconsistent heavy atom assignment for peak 2706. *** 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 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. *** WARNING: Assignment of peak 3992 not found in chemical shift list. *** WARNING: Assignment of peak 3993 not found in chemical shift list. *** WARNING: Assignment of peak 4003 not found in chemical shift list. *** WARNING: Assignment of peak 4004 not found in chemical shift list. *** WARNING: Assignment of peak 4005 not found in chemical shift list. *** WARNING: Assignment of peak 4006 not found in chemical shift list. *** WARNING: Assignment of peak 4007 not found in chemical shift list. *** WARNING: Assignment of peak 4008 not found in chemical shift list. *** WARNING: Assignment of peak 4009 not found in chemical shift list. *** WARNING: Assignment of peak 4010 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. Peak list "c13no.peaks" read, 3134 peaks, 2324 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 3 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2329 0.003 0.003 0.253 0.014 7 0.040 2 2521 -0.003 -0.004 0.077 0.010 13 0.030 3 2521 0.000 -1.149 947.489 32.685 3 0.450 Atom Residue Shift Median Deviation Peaks H PHE 26 7.888 7.893 0.046 3 HB3 MET 77 1.918 1.860 0.058 4 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 HD3 PRO 124 4.030 4.026 0.253 7 H PHE 127 7.142 7.141 0.047 4 7 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 112 1 -0.058 HB3 MET 77 205 1 -0.253 HD3 PRO 124 922 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 3854 3 -947.489 CD PRO 65 3890 2 -0.058 HB3 MET 77 3909 1 0.046 H PHE 26 3964 2 -0.033 HA ASP 125 3965 2 -0.033 HA ASP 125 23 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 139. *** WARNING: Inconsistent heavy atom assignment for peak 202. *** WARNING: Inconsistent heavy atom assignment for peak 557. *** WARNING: Assignment of peak 1093 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1536. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1988. *** WARNING: Assignment of peak 2051 not found in chemical shift list. Peak list "n15no.peaks" read, 1802 peaks, 1283 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1284 0.005 0.004 2.126 0.061 3 0.040 2 1366 0.000 -0.001 2.127 0.058 1 0.030 3 1366 0.013 0.279 41.410 3.369 10 0.450 Atom Residue Shift Median Deviation Peaks QG1 VAL 43 1.002 0.992 0.048 5 N TYR 60 124.383 124.383 8.236 7 H TYR 60 8.915 8.906 2.127 9 NE ARG 104 76.896 118.306 41.410 9 H PHE 127 7.142 7.191 0.049 1 5 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 1032 1 -2.126 H TYR 60 1032 2 -2.127 H TYR 60 1032 3 -8.236 N TYR 60 1723 3 41.410 NE ARG 104 1724 3 41.410 NE ARG 104 1725 3 41.410 NE ARG 104 1726 3 41.410 NE ARG 104 1727 3 41.410 NE ARG 104 1744 3 41.410 NE ARG 104 1745 3 41.410 NE ARG 104 1746 3 41.410 NE ARG 104 1909 1 0.049 H PHE 127 2047 1 -0.048 QG1 VAL 43 2049 3 41.410 NE ARG 104 14 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at5g39720 Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 529. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 763. Peak list "c13ar.peaks" read, 566 peaks, 202 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 204 0.005 0.004 0.106 0.016 2 0.040 2 237 -0.006 -0.004 0.110 0.017 4 0.030 3 237 0.000 0.087 16.509 1.080 5 0.450 Atom Residue Shift Median Deviation Peaks QD TYR 95 6.996 6.978 0.110 15 CD1 TYR 95 134.201 134.201 0.986 13 CE1 TYR 95 118.678 118.678 16.509 5 HA TRP 118 4.754 4.675 0.079 1 4 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 42 1 0.106 QD TYR 95 42 2 0.110 QD TYR 95 42 3 0.986 CD1 TYR 95 49 2 0.109 QD TYR 95 49 3 0.986 CD1 TYR 95 307 1 -0.079 HA TRP 118 701 2 0.109 QD TYR 95 701 3 0.986 CD1 TYR 95 748 2 0.110 QD TYR 95 748 3 0.986 CD1 TYR 95 763 3 16.509 CE1 TYR 95 11 deviations larger than tolerance. Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 628. *** WARNING: Inconsistent heavy atom assignment for peak 897. *** WARNING: Inconsistent heavy atom assignment for peak 1319. *** WARNING: Inconsistent heavy atom assignment for peak 1525. *** WARNING: Inconsistent heavy atom assignment for peak 1771. *** WARNING: Inconsistent heavy atom assignment for peak 2706. *** 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 3854 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3854. *** WARNING: Assignment of peak 3908 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 3952. *** WARNING: Assignment of peak 3992 not found in chemical shift list. *** WARNING: Assignment of peak 3993 not found in chemical shift list. *** WARNING: Assignment of peak 4003 not found in chemical shift list. *** WARNING: Assignment of peak 4004 not found in chemical shift list. *** WARNING: Assignment of peak 4005 not found in chemical shift list. *** WARNING: Assignment of peak 4006 not found in chemical shift list. *** WARNING: Assignment of peak 4007 not found in chemical shift list. *** WARNING: Assignment of peak 4008 not found in chemical shift list. *** WARNING: Assignment of peak 4009 not found in chemical shift list. *** WARNING: Assignment of peak 4010 not found in chemical shift list. *** WARNING: Assignment of peak 4011 not found in chemical shift list. Peak list "c13no.peaks" read, 3134 peaks, 2324 assignments. 3134 of 3134 peaks, 3134 of 3134 assignments selected. Volume of 3134 peaks set. Calibration constant for peak list 1: 1.00E+07 Upper limit set for 3134 peaks. Distance bounds: -2.99 A: 428 13.7% 3.00-3.99 A: 1101 35.1% 4.00-4.99 A: 1332 42.5% 5.00-5.99 A: 273 8.7% 6.00- A: 0 0.0% All: 3134 100.0% Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 139. *** WARNING: Inconsistent heavy atom assignment for peak 202. *** WARNING: Inconsistent heavy atom assignment for peak 557. *** WARNING: Assignment of peak 1093 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1536. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1988. *** WARNING: Assignment of peak 2051 not found in chemical shift list. Peak list "n15no.peaks" read, 1802 peaks, 1283 assignments. 1802 of 4936 peaks, 1802 of 4936 assignments selected. Volume of 1802 peaks set. Calibration constant for peak list 2: 1.00E+07 Upper limit set for 1802 peaks. Distance bounds: -2.99 A: 141 7.8% 3.00-3.99 A: 510 28.3% 4.00-4.99 A: 877 48.7% 5.00-5.99 A: 272 15.1% 6.00- A: 0 0.0% All: 1802 100.0% Chemical shift list "at5g39720.prot" read, 1563 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 14. *** WARNING: Inconsistent heavy atom assignment for peak 16. *** WARNING: Inconsistent heavy atom assignment for peak 156. *** WARNING: Inconsistent heavy atom assignment for peak 158. *** WARNING: Assignment of peak 159 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 165 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 248. *** WARNING: Inconsistent heavy atom assignment for peak 387. *** WARNING: Assignment of peak 488 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 489. *** WARNING: Inconsistent heavy atom assignment for peak 503. *** WARNING: Inconsistent heavy atom assignment for peak 529. *** WARNING: Inconsistent heavy atom assignment for peak 713. *** WARNING: Assignment of peak 747 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 760. *** WARNING: Inconsistent heavy atom assignment for peak 763. Peak list "c13ar.peaks" read, 566 peaks, 202 assignments. 566 of 5502 peaks, 566 of 5502 assignments selected. Volume of 566 peaks set. Calibration constant for peak list 3: 5.00E+06 Upper limit set for 566 peaks. Distance bounds: -2.99 A: 52 9.2% 3.00-3.99 A: 168 29.7% 4.00-4.99 A: 319 56.4% 5.00-5.99 A: 27 4.8% 6.00- A: 0 0.0% All: 566 100.0% 5502 of 5502 peaks, 5502 of 5502 assignments selected. 3250 upper limits added, 4/46 at lower/upper bound, average 4.15 A. Distance constraint file "at5g39720-in.upl" written, 3250 upper limits, 3250 assignments. Number of modified constraints: 1615 Distance constraint file "at5g39720.upl" written, 1615 upper limits, 1615 assignments. Sequence file "at5g39720.seq" read, 173 residues. Distance constraint file "at5g39720.upl" read, 1615 upper limits, 1615 assignments. Angle constraint file "at5g39720.aco" read, 193 constraints for 193 angles. 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 92 s, f = 10.1561. Structure annealed in 90 s, f = 8.94200. Structure annealed in 92 s, f = 13.3089. Structure annealed in 97 s, f = 210.769. Structure annealed in 98 s, f = 189.093. Structure annealed in 89 s, f = 14.6757. Structure annealed in 91 s, f = 11.2488. Structure annealed in 96 s, f = 25.3744. Structure annealed in 98 s, f = 177.946. Structure annealed in 89 s, f = 13.5842. Structure annealed in 93 s, f = 27.6507. Structure annealed in 97 s, f = 412.269. Structure annealed in 92 s, f = 30.3663. Structure annealed in 100 s, f = 467.230. Structure annealed in 90 s, f = 32.2717. Structure annealed in 98 s, f = 290.438. Structure annealed in 90 s, f = 11.5425. Structure annealed in 93 s, f = 13.1973. Structure annealed in 86 s, f = 33.5544. Structure annealed in 90 s, f = 9.80519. Structure annealed in 90 s, f = 11.0670. Structure annealed in 95 s, f = 201.097. Structure annealed in 89 s, f = 9.76627. Structure annealed in 99 s, f = 469.461. Structure annealed in 88 s, f = 11.4618. Structure annealed in 85 s, f = 11.2925. Structure annealed in 97 s, f = 241.885. Structure annealed in 95 s, f = 172.715. Structure annealed in 97 s, f = 178.422. Structure annealed in 97 s, f = 361.324. Structure annealed in 95 s, f = 192.204. Structure annealed in 93 s, f = 219.471. Structure annealed in 90 s, f = 17.3752. Structure annealed in 90 s, f = 10.7696. Structure annealed in 90 s, f = 12.4800. Structure annealed in 96 s, f = 355.930. Structure annealed in 102 s, f = 494.009. Structure annealed in 92 s, f = 34.6883. Structure annealed in 97 s, f = 550.669. Structure annealed in 93 s, f = 259.165. Structure annealed in 84 s, f = 12.7968. Structure annealed in 90 s, f = 16.9210. Structure annealed in 89 s, f = 10.8081. Structure annealed in 88 s, f = 11.5425. Structure annealed in 89 s, f = 12.8713. Structure annealed in 92 s, f = 186.729. Structure annealed in 89 s, f = 15.3198. Structure annealed in 82 s, f = 10.5542. Structure annealed in 89 s, f = 33.4671. Structure annealed in 95 s, f = 415.714. Structure annealed in 90 s, f = 29.2204. Structure annealed in 90 s, f = 10.8714. Structure annealed in 88 s, f = 220.713. Structure annealed in 87 s, f = 18.5920. Structure annealed in 93 s, f = 229.987. Structure annealed in 91 s, f = 12.6279. Structure annealed in 87 s, f = 21.6523. Structure annealed in 89 s, f = 12.0248. Structure annealed in 90 s, f = 13.1230. Structure annealed in 89 s, f = 11.4948. Structure annealed in 88 s, f = 10.7021. Structure annealed in 87 s, f = 11.7639. Structure annealed in 95 s, f = 175.818. Structure annealed in 88 s, f = 37.7458. Structure annealed in 91 s, f = 11.5117. Structure annealed in 93 s, f = 331.859. Structure annealed in 87 s, f = 13.7700. Structure annealed in 88 s, f = 32.2006. Structure annealed in 89 s, f = 12.8695. Structure annealed in 86 s, f = 10.1320. Structure annealed in 88 s, f = 11.1468. Structure annealed in 91 s, f = 14.0422. Structure annealed in 93 s, f = 162.561. Structure annealed in 88 s, f = 18.8061. Structure annealed in 83 s, f = 12.0076. Structure annealed in 84 s, f = 12.5761. Structure annealed in 88 s, f = 16.8561. Structure annealed in 84 s, f = 33.6407. Structure annealed in 91 s, f = 16.9056. Structure annealed in 89 s, f = 15.4040. Structure annealed in 85 s, f = 17.7755. Structure annealed in 89 s, f = 12.4443. Structure annealed in 89 s, f = 15.3183. Structure annealed in 88 s, f = 9.97438. Structure annealed in 87 s, f = 11.1094. Structure annealed in 90 s, f = 39.1890. Structure annealed in 93 s, f = 182.193. Structure annealed in 88 s, f = 12.1703. Structure annealed in 96 s, f = 541.560. Structure annealed in 96 s, f = 283.803. Structure annealed in 91 s, f = 10.4203. Structure annealed in 89 s, f = 14.6810. Structure annealed in 89 s, f = 15.6644. Structure annealed in 94 s, f = 227.467. Structure annealed in 84 s, f = 12.9049. Structure annealed in 93 s, f = 364.109. Structure annealed in 90 s, f = 13.2492. Structure annealed in 88 s, f = 10.5328. Structure annealed in 89 s, f = 10.7995. Structure annealed in 84 s, f = 10.8947. 100 structures finished in 4579 s (45 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 8.94 23 0.0296 0.72 10 16.9 0.34 6 1.7381 10.14 2 9.77 32 0.0322 0.69 8 17.0 0.30 11 2.1196 10.29 3 9.81 29 0.0313 0.65 12 19.2 0.30 6 1.7990 10.47 4 9.97 31 0.0314 0.68 10 18.6 0.32 9 2.1003 9.76 5 10.13 29 0.0314 0.64 10 18.3 0.41 8 1.7908 10.51 6 10.16 25 0.0307 0.66 8 18.7 0.44 8 2.1028 14.21 7 10.42 22 0.0317 1.03 11 20.0 0.34 7 2.1167 15.02 8 10.53 26 0.0316 0.70 14 21.1 0.35 7 1.8173 9.26 9 10.55 35 0.0337 1.00 10 17.6 0.30 7 2.1388 15.24 10 10.70 28 0.0300 0.65 17 21.0 0.30 8 2.3186 14.36 11 10.77 30 0.0316 0.96 12 19.4 0.33 5 2.4677 20.29 12 10.80 24 0.0314 0.95 14 20.8 0.31 3 2.1127 15.97 13 10.81 34 0.0335 0.64 11 19.2 0.30 5 2.0504 13.63 14 10.87 28 0.0320 0.97 10 20.2 0.33 6 2.2574 15.48 15 10.89 33 0.0321 0.65 13 19.7 0.33 9 2.0029 10.95 16 11.07 28 0.0318 0.94 14 19.2 0.31 10 2.4006 16.08 17 11.11 29 0.0336 1.00 11 19.0 0.31 8 2.1718 15.37 18 11.15 36 0.0337 0.66 15 19.9 0.30 9 1.9212 9.90 19 11.25 29 0.0332 0.71 12 20.0 0.39 11 2.2645 14.66 20 11.29 38 0.0329 0.67 13 21.2 0.32 8 2.0457 11.90 Ave 10.55 29 0.0320 0.78 12 19.4 0.33 8 2.0868 13.18 +/- 0.58 4 0.0012 0.15 2 1.2 0.04 2 0.1966 2.88 Min 8.94 22 0.0296 0.64 8 16.9 0.30 3 1.7381 9.26 Max 11.29 38 0.0337 1.03 17 21.2 0.44 11 2.4677 20.29 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 ------ --- --- --- --- 1 104 43 5 1 (ASP 123) 2 108 39 3 3 (ASP 13, LYS 121, LYS 156) 3 101 46 4 2 (ASP 125, LYS 156) 4 108 43 0 2 (ASP 125, LYS 156) 5 117 29 5 2 (GLU 70, GLU 129) 6 113 30 9 1 (ARG 58) 7 113 33 7 0 8 105 44 2 2 (ASP 13, GLN 158) 9 108 37 6 2 (LYS 155, LYS 156) 10 104 42 7 0 11 110 34 8 1 (HIS 2) 12 114 33 5 1 (ASP 13) 13 113 36 2 2 (LYS 121, ASP 125) 14 109 36 7 1 (TYR 60) 15 107 39 3 4 (ASP 13, TYR 60, ASP 123, LYS 156) 16 109 33 8 3 (ASP 13, TYR 60, ASP 172) 17 116 29 6 2 (ALA 122, ASP 123) 18 107 36 9 1 (LEU 55) 19 111 37 4 1 (GLN 158) 20 100 40 9 4 (LEU 55, LYS 56, ARG 58, HIS 167) all 71.1% 24.2% 3.6% 1.1% Postscript file "at5g39720.rama" written.