REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 14-NOV-07 3BDE COMPND MLL5499 PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MESORHIZOBIUM LOTI; SOURCE 3 ORGANISM_TAXID: 266835; SOURCE 4 STRAIN: MAFF303099; SOURCE 5 GENE: NP_106155.1, MLL5499; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 57 8 HET MSE B 1 8 HET MSE B 57 8 HET ACT A 102 4 HET EDO B 102 4 HET EDO A 103 4 HET EDO B 103 4 HET EDO A 104 4 HET EDO B 104 4 HET EDO A 105 4 HET EDO A 106 4 HET EDO B 105 4 HET EDO A 107 4 HET EDO A 108 4 HET EDO B 106 4 HET EDO B 107 4 HET EDO B 108 4 HET EDO A 109 4 HET EDO A 110 4 SITE 1 AC1 5 MSE A 1 THR A 37 HIS A 38 GLU A 58 SITE 1 AC2 5 HIS B 4 TYR B 68 HIS B 74 VAL B 78 SITE 1 AC3 5 HIS A 4 TYR A 68 HIS A 74 VAL A 78 SITE 1 AC4 8 THR B 37 HIS B 38 LYS B 48 LYS B 88 SITE 1 AC5 6 GLN A 62 TYR A 65 THR A 66 ASN A 69 SITE 1 AC6 4 ASN B 69 HIS B 74 HOH B 116 HOH B 226 SITE 1 AC7 7 THR A 37 HIS A 38 LYS A 88 PHE A 89 SITE 1 AC8 5 GLU A 18 ARG A 21 HOH A 148 ARG B 21 SITE 1 AC9 5 PRO A 84 PRO B 72 ASP B 73 HOH B 119 SITE 1 BC1 5 ASP A 80 HOH A 170 PRO B 72 VAL B 75 SITE 1 BC2 5 VAL A 6 VAL A 78 TRP A 82 GLU A 91 SITE 1 BC3 6 VAL B 6 TRP B 82 GLU B 91 EDO B 102 SITE 1 BC4 4 THR B 5 ILE B 92 TYR B 94 HOH B 208 SITE 1 BC5 4 ARG A 67 GLN B 62 TYR B 65 THR B 66 SITE 1 BC6 3 THR A 5 TYR A 94 HOH A 216 SITE 1 BC7 3 ASN A 69 HIS A 74 HOH A 131 >GLN.A -1 6.25 13.48 -17.19 7.09 11.59 -17.80 6.67 12.54 -17.50 2 0 11.66 -999 ? O2 EDO A 104 >GLY.A 0 6.67 17.87 -13.72 6.98 17.20 -13.64 6.83 17.53 -13.68 1 0 7.52 -999 ? O ACT A 102 >MET?A 1 6.26 17.51 -9.93 4.14 16.81 -6.93 5.20 17.16 -8.43 2 0 -4.92 -999 ? O ACT A 102s >ILE^A 2 7.89 13.23 -8.54 8.50 12.09 -9.23 8.20 12.66 -8.89 3 0 7.47 -999 ? O2 EDO A 104 >ARG^A 3 2.07 13.86 -2.65 -0.03 15.87 -3.72 1.02 14.87 -3.19 2 0 8.59 -999 ? C1 EDO A 109 >HIS^A 4 9.62 9.63 -2.56 10.51 7.92 -1.75 10.07 8.78 -2.16 3 0 -4.17 -999 ? O2 EDO A 103s >THR^A 5 5.88 8.81 -0.29 3.72 9.00 -0.67 4.80 8.91 -0.48 2 0 -3.12 -999 ? C1 EDO A 109s >VAL^A 6 6.74 5.80 1.84 8.79 4.99 1.76 7.77 5.40 1.80 3 0 -4.49 -999 ? O2 EDO A 108s >VAL^A 7 4.42 4.10 4.38 2.33 3.92 3.55 3.37 4.01 3.97 3 0 4.86 -999 ? O1 EDO A 109 >PHE^A 8 8.02 3.67 7.56 8.71 6.04 8.92 8.37 4.85 8.24 3 0 7.49 -999 ? O2 EDO A 108 >THR^A 9 6.44 0.12 10.26 4.94 -1.22 11.00 5.69 -0.55 10.63 2 0 12.90 -999 ? O2 EDO A 108 >LEU^A 10 10.06 1.18 13.18 10.75 3.08 12.50 10.40 2.13 12.84 3 0 10.69 -999 ? O2 EDO B 105 >LYS.A 11 10.99 -3.04 14.27 15.38 -5.66 10.68 13.18 -4.35 12.47 2 0 7.91 -999 ? O2 EDO B 105 >HIS.A 12 12.82 0.81 16.75 14.73 0.96 15.91 13.78 0.89 16.33 3 0 7.47 -999 ? O2 EDO B 105 >ALA.A 13 8.32 -0.86 20.06 8.59 -1.13 21.57 8.46 -0.99 20.81 2 0 9.11 -999 ? C2 EDO A 106 >SER.A 14 5.54 1.71 19.75 3.70 0.62 18.61 4.62 1.16 19.18 2 0 14.23 -999 ? C1 EDO A 106 >HIS.A 15 3.72 4.86 22.07 1.85 4.70 21.13 2.79 4.78 21.60 3 0 13.92 -999 ? O2 EDO A 106 >SER~A 16 9.84 3.98 22.34 10.60 2.59 20.48 10.22 3.29 21.41 2 0 7.04 -999 ? C1 EDO A 106 >LEU~A 17 13.95 6.36 23.41 12.64 6.94 25.11 13.30 6.65 24.26 3 0 4.36 -999 ? O1 EDO A 106 >GLU~A 18 15.42 1.91 20.25 14.77 1.54 22.25 15.10 1.73 21.25 2 0 -3.18 -999 ? C1 EDO A 106s >GLU~A 19 8.66 5.03 16.85 6.78 4.74 17.68 7.72 4.89 17.27 2 0 11.83 -999 ? C1 EDO A 106 >LYS~A 20 11.44 8.66 18.33 8.77 9.24 24.05 10.11 8.95 21.19 2 0 9.57 -999 ? O2 EDO A 106 >ARG~A 21 18.34 7.96 19.29 17.53 6.09 21.69 17.94 7.03 20.49 2 0 -3.43 -999 ? O1 EDO A 106s >PHE~A 22 13.70 5.53 12.17 13.50 5.04 9.41 13.60 5.28 10.79 3 0 8.35 -999 ? C1 EDO A 103 >LEU~A 23 10.47 9.81 13.90 8.78 8.49 13.48 9.62 9.15 13.69 3 0 11.87 -999 ? C1 EDO A 103 >VAL~A 24 13.80 12.77 14.60 13.92 13.63 16.61 13.86 13.20 15.60 3 0 12.99 -999 ? O1 EDO A 106 >ASP~A 25 17.93 10.59 13.13 18.64 10.69 15.16 18.29 10.64 14.14 2 0 10.43 -999 ? O2 EDO A 107 >ALA~A 26 15.24 10.94 9.45 14.05 9.97 9.28 14.64 10.45 9.36 2 0 7.08 -999 ? C1 EDO A 103 >LYS~A 27 13.66 14.42 9.45 11.45 19.20 11.03 12.56 16.81 10.24 2 0 9.84 -999 ? O2 EDO A 105 >ILE~A 29 19.32 12.67 7.66 20.28 11.56 7.82 19.80 12.12 7.74 3 0 9.21 -999 ? C1 EDO A 103 >LEU~A 30 15.28 12.93 4.64 15.53 10.74 4.50 15.40 11.84 4.57 3 0 5.13 -999 ? C1 EDO A 103 >SER~A 31 14.87 17.44 4.85 14.77 18.41 7.05 14.82 17.92 5.95 2 0 8.24 -999 ? O1 EDO A 105 >ALA~A 32 18.40 18.98 4.48 19.50 18.73 5.53 18.95 18.86 5.01 2 0 10.65 -999 ? O1 EDO A 105 >ILE.A 33 18.77 15.87 0.73 19.23 14.54 0.42 19.00 15.20 0.57 3 0 8.95 -999 ? O2 EDO A 103 >GLY.A 35 15.74 19.39 -3.96 15.69 19.35 -3.16 15.72 19.37 -3.56 1 0 7.39 -999 ? OXT ACT A 102 >VAL.A 36 13.65 17.95 -1.07 13.97 16.44 0.52 13.81 17.19 -0.27 3 0 6.67 -999 ? O1 EDO A 105 >THR^A 37 10.54 20.12 -0.57 10.17 20.81 -2.60 10.36 20.47 -1.59 2 0 3.47 -999 ? OXT ACT A 102s >HIS^A 38 6.18 21.25 0.27 5.89 23.18 -0.50 6.03 22.22 -0.11 3 0 4.00 -999 ? C1 EDO A 105s >PHE^A 39 10.82 15.50 4.92 11.29 13.06 6.20 11.06 14.28 5.56 3 0 7.57 -999 ? C2 EDO A 103 >GLU^A 40 4.55 17.16 5.09 2.61 17.27 4.33 3.58 17.22 4.71 2 0 8.93 -999 ? O2 EDO A 105 >GLN^A 41 8.68 13.03 9.52 10.07 12.79 11.07 9.37 12.91 10.30 2 0 10.62 -999 ? C1 EDO A 103 >LEU^A 42 2.31 11.15 7.85 1.92 12.69 6.34 2.11 11.92 7.10 3 0 7.92 -999 ? C1 EDO A 109 >ARG^A 43 -0.15 8.41 15.06 2.47 8.19 16.71 1.16 8.30 15.88 2 0 16.00 -999 ? O1 EDO A 109 >GLN.A 44 -0.98 4.65 7.21 -2.82 3.67 7.64 -1.90 4.16 7.42 2 0 8.78 -999 ? O1 EDO A 109 >ILE.A 45 -4.96 7.29 11.34 -5.21 8.65 11.35 -5.08 7.97 11.34 3 0 11.95 -999 ? C2 EDO A 109 >SER.A 46 -6.44 3.55 8.69 -7.29 2.42 6.69 -6.87 2.99 7.69 2 0 10.86 -999 ? C2 EDO A 109 >PRO.A 47 -9.29 0.86 10.78 -7.10 0.92 10.27 -8.19 0.89 10.53 3 0 14.66 -999 ? C2 EDO A 109 >ILE.A 49 -3.05 -0.46 5.19 -2.03 0.37 4.44 -2.54 -0.04 4.81 3 0 9.13 -999 ? O1 EDO A 109 >ASP.A 50 -0.59 -3.95 9.26 0.48 -4.26 11.09 -0.06 -4.11 10.17 2 0 15.39 -999 ? O1 EDO A 109 >TYR.A 51 2.24 -0.01 6.14 2.86 -2.06 4.31 2.55 -1.04 5.23 3 0 9.36 -999 ? O1 EDO A 109 >HIS.A 52 2.83 1.29 13.17 2.62 -0.57 14.12 2.72 0.36 13.65 3 0 14.59 -999 ? O1 EDO A 109 >PHE^A 53 5.38 5.97 11.82 5.41 5.76 14.60 5.40 5.86 13.21 3 0 13.11 -999 ? O1 EDO A 109 >GLY^A 54 4.62 7.73 6.49 4.93 8.15 7.12 4.77 7.94 6.81 1 0 6.57 -999 ? O1 EDO A 109 >PHE^A 55 9.33 9.57 6.10 10.88 8.91 8.35 10.10 9.24 7.23 3 0 6.04 -999 ? C2 EDO A 103 >SER^A 56 5.94 12.45 2.14 4.07 13.50 1.07 5.01 12.98 1.60 2 0 6.23 -999 ? C1 EDO A 109 >MET?A 57 7.97 14.95 0.09 11.65 12.84 0.35 9.81 13.89 0.22 2 0 4.57 -999 ? O2 EDO A 103 >GLU^A 58 5.47 17.19 -2.99 3.91 18.61 -3.17 4.69 17.90 -3.08 2 0 -4.03 -999 ? CH3 ACT A 102s >PHE^A 59 11.86 15.03 -5.35 12.93 13.73 -3.17 12.40 14.38 -4.26 3 0 7.74 -999 ? O2 EDO A 103 >ALA.A 60 10.37 19.53 -8.95 11.41 20.63 -9.23 10.89 20.08 -9.09 2 0 -4.37 -999 ? OXT ACT A 102s >ASP~A 61 11.64 17.38 -12.70 13.58 18.17 -12.44 12.61 17.78 -12.57 2 0 8.72 -999 ? OXT ACT A 102 >GLN~A 62 12.91 10.86 -12.90 12.28 9.71 -11.23 12.60 10.28 -12.07 2 0 -3.58 -999 ? O2 EDO A 104s >ALA~A 63 16.07 14.63 -12.06 16.57 15.78 -12.91 16.32 15.20 -12.49 2 0 8.99 -999 ? O1 EDO A 104 >ALA~A 64 15.69 16.10 -8.53 14.75 17.23 -8.11 15.22 16.67 -8.32 2 0 7.48 -999 ? OXT ACT A 102 >TYR~A 65 12.35 10.95 -7.19 11.25 8.65 -5.95 11.80 9.80 -6.57 3 0 -3.32 -999 ? C2 EDO A 104s >THR~A 66 17.13 10.77 -8.69 17.50 9.82 -10.59 17.31 10.29 -9.64 2 0 -3.04 -999 ? O1 EDO A 104s >ARG~A 67 20.28 16.20 -9.70 20.44 17.52 -12.55 20.36 16.86 -11.12 2 0 -11.44 -999 ? O1 EDO A 104s >TYR~A 68 16.03 12.48 -2.22 14.97 11.21 0.05 15.50 11.84 -1.09 3 0 -4.52 -999 ? O2 EDO A 103s >ASN~A 69 17.48 8.28 -5.18 17.75 6.18 -4.94 17.61 7.23 -5.06 2 0 3.32 -999 ? C2 EDO A 110s >ASP~A 70 22.26 9.32 -6.48 21.44 7.89 -7.80 21.85 8.61 -7.14 2 0 5.83 -999 ? O1 EDO A 104 >HIS~A 71 22.75 13.98 -1.19 23.91 15.35 -0.11 23.33 14.66 -0.65 3 0 10.70 -999 ? C1 EDO A 110 >PRO~A 72 27.08 11.83 -1.19 25.16 10.83 -0.58 26.12 11.33 -0.88 3 0 9.11 -999 ? C1 EDO A 110 >ASP~A 73 22.82 12.83 3.30 24.34 14.26 3.73 23.58 13.55 3.51 2 0 11.87 -999 ? C1 EDO A 110 >HIS~A 74 18.37 8.92 0.12 16.86 7.52 -0.25 17.62 8.22 -0.07 3 0 4.04 -999 ? O1 EDO A 103s >VAL~A 75 22.54 6.47 0.63 23.87 6.00 -1.06 23.21 6.24 -0.21 3 0 3.62 -999 ? O1 EDO A 110 >ALA~A 76 24.01 6.43 4.19 24.89 7.55 4.77 24.45 6.99 4.48 2 0 8.21 -999 ? O1 EDO A 107 >PHE~A 77 18.27 7.76 6.26 15.86 7.31 7.62 17.07 7.53 6.94 3 0 5.40 -999 ? C1 EDO A 103 >VAL~A 78 19.15 3.88 3.81 18.08 3.66 1.91 18.61 3.77 2.86 3 0 4.11 -999 ? O1 EDO A 108s >ARG~A 79 25.92 1.25 3.95 27.31 4.06 4.06 26.62 2.65 4.01 2 0 6.85 -999 ? O1 EDO A 107 >ASP~A 80 23.57 3.69 8.57 25.46 3.48 7.62 24.51 3.59 8.10 2 0 -3.27 -999 ? O1 EDO A 107s >ARG~A 81 20.34 5.32 11.57 19.13 7.38 13.53 19.74 6.35 12.55 2 0 7.10 -999 ? O2 EDO A 107 >TRP~A 82 14.49 1.32 4.41 11.54 3.84 5.02 13.02 2.58 4.72 3 0 -3.51 -999 ? O2 EDO A 108s >VAL~A 83 17.49 -1.26 6.19 18.65 -2.20 4.59 18.07 -1.73 5.39 3 0 7.29 -999 ? O1 EDO A 108 >PRO~A 84 20.35 -0.98 9.49 18.33 -1.88 9.19 19.34 -1.43 9.34 3 0 -4.79 -999 ? O2 EDO B 105s >GLU~A 85 16.90 1.07 12.78 17.15 3.01 13.57 17.03 2.04 13.17 2 0 5.13 -999 ? O2 EDO B 105 >VAL^A 86 12.37 -0.78 9.15 11.66 0.61 7.60 12.01 -0.09 8.37 3 0 7.90 -999 ? O2 EDO A 108 >GLU^A 87 8.32 -5.46 10.50 9.57 -7.14 10.74 8.95 -6.30 10.62 2 0 13.20 -999 ? O2 EDO B 105 >LYS^A 88 8.16 -3.34 6.28 2.61 -4.99 8.67 5.38 -4.17 7.47 2 0 -14.51 -999 ? O1 EDO A 109s >PHE^A 89 9.46 0.02 2.81 11.49 -0.62 0.92 10.48 -0.30 1.86 3 0 -4.56 -999 ? C1 EDO A 108s >LEU^A 90 3.96 0.37 0.53 2.61 -1.30 0.35 3.29 -0.46 0.44 3 0 7.82 -999 ? O1 EDO A 109 >GLU^A 91 9.27 3.19 -1.71 11.01 3.43 -2.93 10.14 3.31 -2.32 2 0 -3.91 -999 ? C2 EDO A 108s >ILE^A 92 2.52 5.13 -2.69 1.32 4.65 -2.29 1.92 4.89 -2.49 3 0 3.99 -999 ? O1 EDO A 109 >ASP^A 93 6.29 7.73 -6.59 7.97 7.21 -5.38 7.13 7.47 -5.99 2 0 6.32 -999 ? O2 EDO A 104 >TYR^A 94 0.82 9.87 -5.78 -0.67 8.18 -4.16 0.08 9.02 -4.97 3 0 -4.61 -999 ? O2 EDO A 109s >VAL.A 95 2.41 12.80 -10.33 3.47 11.98 -12.04 2.94 12.39 -11.18 3 0 10.32 -999 ? O ACT A 102 >PRO.A 96 0.83 16.89 -10.73 0.04 14.78 -10.94 0.44 15.84 -10.83 3 0 9.14 -999 ? O ACT A 102 >LEU.A 97 -4.55 12.85 -13.05 -5.58 11.17 -13.91 -5.06 12.01 -13.48 3 0 13.99 -999 ? O2 EDO A 109 >GLY.B 0 48.82 -8.78 20.67 47.99 -8.91 20.45 48.40 -8.84 20.56 1 0 12.89 -999 ? O1 EDO B 108 >MET?B 1 46.12 -8.67 23.42 44.97 -7.89 26.86 45.54 -8.28 25.14 2 0 11.61 -999 ? C2 EDO B 107 >ILE^B 2 44.09 -4.40 22.79 44.31 -3.35 21.86 44.20 -3.87 22.32 3 0 7.43 -999 ? O1 EDO B 108 >ARG^B 3 42.43 -4.89 30.92 44.45 -6.97 32.02 43.44 -5.93 31.47 2 0 8.17 -999 ? C1 EDO B 107 >HIS^B 4 38.17 -0.77 24.63 36.93 0.90 24.35 37.55 0.07 24.49 3 0 -4.18 -999 ? O1 EDO B 102s >THR^B 5 38.33 0.08 29.07 39.88 -0.11 30.61 39.10 -0.02 29.84 2 0 -3.24 -999 ? C2 EDO B 107s >VAL^B 6 36.06 3.12 29.54 34.67 2.88 27.83 35.36 3.00 28.69 3 0 -4.85 -999 ? O1 EDO B 106s >VAL^B 7 35.27 4.80 32.86 36.48 5.73 34.46 35.87 5.26 33.66 3 0 5.50 -999 ? O2 EDO B 107 >PHE^B 8 30.61 5.23 31.55 29.06 2.88 31.75 29.84 4.06 31.65 3 0 8.13 -999 ? C2 EDO B 102 >THR^B 9 29.17 8.74 34.37 29.43 10.04 36.07 29.30 9.39 35.22 2 0 13.35 -999 ? C1 EDO B 106 >LEU^B 10 24.73 7.75 32.89 24.90 5.82 31.86 24.82 6.78 32.37 3 0 11.13 -999 ? O1 EDO A 106 >LYS.B 11 23.36 11.93 32.74 23.91 14.56 27.12 23.64 13.24 29.93 2 0 12.39 -999 ? O1 EDO A 106 >HIS.B 12 20.20 8.25 32.51 19.87 8.15 30.44 20.04 8.20 31.47 3 0 8.26 -999 ? O1 EDO A 106 >ALA.B 13 19.92 9.78 38.17 18.57 10.20 38.81 19.25 9.99 38.49 2 0 14.40 -999 ? O2 EDO A 106 >SER.B 14 21.48 6.97 40.23 23.51 7.94 41.13 22.49 7.46 40.68 2 0 17.20 -999 ? O2 EDO A 106 >HIS.B 15 20.05 3.68 42.81 21.75 3.48 44.02 20.90 3.58 43.42 3 0 17.61 -999 ? O2 EDO A 106 >SER~B 16 16.95 5.17 37.66 18.23 6.45 36.04 17.59 5.81 36.85 2 0 10.33 -999 ? O2 EDO A 106 >LEU~B 17 13.77 3.12 34.66 12.43 1.73 33.74 13.10 2.43 34.20 3 0 8.04 -999 ? O2 EDO A 106 >GLU~B 18 15.90 6.84 31.61 14.44 7.24 33.14 15.17 7.04 32.38 2 0 7.82 -999 ? O2 EDO A 106 >GLU~B 19 22.40 3.79 36.00 22.67 4.20 38.05 22.53 4.00 37.03 2 0 13.46 -999 ? O2 EDO A 106 >ARG~B 21 15.02 1.05 29.32 12.39 2.43 30.33 13.70 1.74 29.83 2 0 -5.00 -999 ? O2 EDO A 106s >PHE~B 22 23.72 3.30 29.36 26.09 3.89 27.96 24.90 3.60 28.66 3 0 8.25 -999 ? C2 EDO B 102 >LEU~B 23 23.97 -0.99 33.06 25.30 0.32 34.24 24.63 -0.34 33.65 3 0 11.88 -999 ? C2 EDO B 102 >VAL~B 24 21.60 -3.94 30.52 19.81 -4.86 31.37 20.71 -4.40 30.95 3 0 9.88 -999 ? C2 EDO A 106 >ASP~B 25 20.65 -1.81 26.25 18.53 -1.89 26.68 19.59 -1.85 26.47 2 0 5.07 -999 ? C2 EDO A 106 >ALA~B 26 25.19 -2.18 26.59 25.98 -1.23 27.50 25.59 -1.71 27.04 2 0 7.01 -999 ? C2 EDO B 102 >LYS~B 27 26.03 -5.65 27.92 26.17 -10.25 30.85 26.10 -7.95 29.39 2 0 9.50 -999 ? O1 EDO B 103 >ILE~B 29 24.23 -4.04 22.16 23.55 -2.98 21.47 23.89 -3.51 21.81 3 0 7.87 -999 ? C1 EDO B 105 >LEU~B 30 29.03 -4.07 23.89 28.97 -1.90 23.42 29.00 -2.99 23.65 3 0 5.15 -999 ? C2 EDO B 102 >SER~B 31 29.19 -8.57 24.40 27.40 -9.53 25.75 28.30 -9.05 25.07 2 0 8.31 -999 ? O2 EDO B 103 >ALA~B 32 27.50 -10.18 21.34 26.03 -9.90 20.94 26.76 -10.04 21.14 2 0 10.52 -999 ? O1 EDO B 105 >ILE.B 33 30.38 -7.11 18.82 30.41 -5.76 18.30 30.40 -6.43 18.56 3 0 8.96 -999 ? O1 EDO B 102 >GLY.B 35 35.96 -10.64 18.86 35.33 -10.59 19.35 35.65 -10.62 19.10 1 0 8.22 -999 ? O2 EDO B 103 >VAL.B 36 34.74 -9.09 22.15 33.15 -7.64 22.66 33.94 -8.37 22.40 3 0 6.70 -999 ? O2 EDO B 103 >THR^B 37 36.07 -11.23 25.02 37.94 -11.96 24.17 37.00 -11.59 24.60 2 0 -4.42 -999 ? O2 EDO B 103s >HIS^B 38 37.77 -12.32 29.16 38.52 -14.27 29.03 38.14 -13.29 29.09 3 0 -3.95 -999 ? C2 EDO B 103s >PHE^B 39 31.31 -6.62 27.80 29.97 -4.19 28.03 30.64 -5.41 27.92 3 0 7.49 -999 ? C1 EDO B 102 >GLU^B 40 34.56 -8.22 33.20 36.28 -8.13 34.41 35.42 -8.17 33.81 2 0 9.04 -999 ? O1 EDO B 103 >GLN^B 41 28.60 -4.30 32.15 26.54 -4.00 31.87 27.57 -4.15 32.01 2 0 10.72 -999 ? C2 EDO B 102 >LEU^B 42 33.53 -2.32 36.55 35.05 -3.81 36.07 34.29 -3.06 36.31 3 0 8.09 -999 ? C2 EDO B 107 >ARG.B 43 28.78 1.74 40.64 28.87 4.64 41.82 28.83 3.19 41.23 2 0 14.19 -999 ? O2 EDO B 107 >GLN.B 44 35.90 4.15 38.90 36.53 5.21 40.64 36.22 4.68 39.77 2 0 8.47 -999 ? O2 EDO B 107 >ILE.B 45 34.68 1.63 44.48 34.85 0.26 44.69 34.76 0.95 44.58 3 0 12.16 -999 ? O2 EDO B 107 >SER.B 46 37.76 5.25 44.18 39.89 6.35 43.88 38.82 5.80 44.03 2 0 10.79 -999 ? O1 EDO B 107 >PRO.B 47 37.87 7.96 47.66 37.01 7.94 45.58 37.44 7.95 46.62 3 0 14.47 -999 ? O2 EDO B 107 >LYS.B 48 39.82 10.22 43.88 44.90 11.46 42.06 42.36 10.84 42.97 2 0 -12.56 -999 ? O1 EDO B 107s >ILE.B 49 38.84 9.27 39.32 38.88 8.43 38.07 38.86 8.85 38.69 3 0 8.61 -999 ? O2 EDO B 107 >ASP.B 50 34.17 12.78 39.65 32.08 13.08 40.04 33.13 12.93 39.84 2 0 15.18 -999 ? O2 EDO B 107 >TYR.B 51 34.94 8.88 35.55 36.20 10.84 34.03 35.57 9.86 34.79 3 0 9.27 -999 ? O2 EDO B 107 >HIS.B 52 28.73 7.58 38.86 28.02 9.43 39.56 28.38 8.51 39.21 3 0 14.62 -999 ? O2 EDO B 107 >PHE^B 53 28.52 2.85 36.03 26.15 3.01 37.51 27.34 2.93 36.77 3 0 13.29 -999 ? O2 EDO B 107 >GLY^B 54 33.40 1.08 33.87 32.69 0.69 33.96 33.05 0.88 33.91 1 0 6.89 -999 ? O2 EDO B 107 >PHE^B 55 31.07 -0.69 29.68 28.33 -0.01 29.70 29.70 -0.35 29.69 3 0 6.02 -999 ? C1 EDO B 102 >SER^B 56 36.27 -3.53 30.33 38.22 -4.45 31.37 37.25 -3.99 30.85 2 0 6.19 -999 ? C2 EDO B 107 >MET?B 57 36.88 -6.01 27.52 34.64 -3.90 24.60 35.76 -4.96 26.06 2 0 4.41 -999 ? O1 EDO B 102 >GLU^B 58 40.77 -8.31 27.90 41.80 -9.77 29.04 41.28 -9.04 28.47 2 0 8.56 -999 ? C2 EDO B 103 >PHE^B 59 39.25 -6.13 21.28 36.79 -4.82 21.60 38.02 -5.48 21.44 3 0 7.66 -999 ? O1 EDO B 102 >ALA.B 60 43.13 -10.62 20.52 42.84 -11.77 19.56 42.99 -11.19 20.04 2 0 10.91 -999 ? O2 EDO B 103 >ASP~B 61 45.42 -8.50 17.28 44.09 -9.35 15.83 44.75 -8.93 16.56 2 0 11.47 -999 ? O1 EDO B 108 >GLN~B 62 44.91 -1.94 16.09 43.78 -0.78 17.48 44.34 -1.36 16.78 2 0 -3.22 -999 ? O1 EDO B 108s >ALA~B 63 42.41 -5.74 13.97 42.88 -6.91 13.10 42.65 -6.33 13.53 2 0 -9.17 -999 ? O2 EDO B 108s >ALA~B 64 39.78 -7.27 16.32 40.08 -8.34 17.39 39.93 -7.81 16.85 2 0 9.55 -999 ? C2 EDO B 108 >TYR~B 65 40.40 -2.14 19.82 40.01 0.15 21.41 40.21 -1.00 20.62 3 0 -3.99 -999 ? C1 EDO B 108s >THR~B 66 38.99 -1.95 14.95 40.32 -1.02 13.53 39.65 -1.48 14.24 2 0 -3.24 -999 ? O2 EDO B 108s >ARG~B 67 38.12 -7.44 11.85 40.32 -8.65 9.98 39.22 -8.04 10.91 2 0 11.58 -999 ? O2 EDO B 108 >TYR~B 68 34.29 -3.67 19.51 32.95 -2.45 21.65 33.62 -3.06 20.58 3 0 -4.54 -999 ? O1 EDO B 102s >ASN~B 69 35.92 0.51 16.61 35.48 2.59 16.55 35.70 1.55 16.58 2 0 -3.12 -999 ? O1 EDO B 104s >ASP~B 70 34.23 -0.56 11.92 35.73 0.91 11.77 34.98 0.17 11.85 2 0 5.86 -999 ? O2 EDO B 108 >HIS~B 71 29.63 -5.27 14.60 28.08 -6.65 14.30 28.86 -5.96 14.45 3 0 6.29 -999 ? O1 EDO B 105 >PRO~B 72 26.95 -3.53 11.52 27.85 -2.05 12.92 27.40 -2.79 12.22 3 0 4.20 -999 ? O1 EDO B 105s >ASP~B 73 25.81 -3.99 17.03 24.54 -5.38 16.04 25.18 -4.68 16.54 2 0 -3.71 -999 ? O1 EDO B 105s >HIS~B 74 31.00 -0.07 18.86 32.20 1.35 19.83 31.60 0.64 19.34 3 0 4.02 -999 ? O2 EDO B 102s >VAL~B 75 28.31 2.31 15.65 29.00 2.77 13.64 28.66 2.54 14.65 3 0 -3.64 -999 ? O2 EDO B 104s >ALA~B 76 24.53 2.42 16.41 23.54 1.39 16.00 24.04 1.91 16.20 2 0 3.85 -999 ? C2 EDO B 105 >PHE~B 77 25.70 0.99 22.40 25.37 1.33 25.15 25.54 1.16 23.77 3 0 5.94 -999 ? C2 EDO B 102 >VAL~B 78 27.56 4.93 20.28 29.72 5.09 20.02 28.64 5.01 20.15 3 0 -4.89 -999 ? O2 EDO B 102s >ARG~B 79 23.60 7.52 14.61 22.78 4.62 13.79 23.19 6.07 14.20 2 0 -3.23 -999 ? O2 EDO A 107s >ASP~B 80 21.13 5.24 19.21 20.85 5.45 17.11 20.99 5.34 18.16 2 0 6.74 -999 ? O2 EDO A 107 >ARG~B 81 20.39 3.63 23.60 19.62 1.46 25.65 20.00 2.54 24.63 2 0 -3.67 -999 ? C2 EDO A 106s >TRP~B 82 29.65 7.61 24.45 30.85 5.07 27.19 30.25 6.34 25.82 3 0 -3.79 -999 ? C2 EDO B 106s >VAL~B 83 26.55 10.06 22.92 27.35 11.00 21.12 26.95 10.53 22.02 3 0 6.97 -999 ? O2 EDO B 106 >PRO~B 84 22.18 9.98 22.18 23.58 10.71 23.77 22.88 10.35 22.98 3 0 8.41 -999 ? O1 EDO A 106 >GLU~B 85 21.43 7.84 27.11 20.63 5.93 27.33 21.03 6.89 27.22 2 0 4.64 -999 ? O1 EDO A 106 >VAL^B 86 26.95 9.68 28.82 28.61 8.28 28.50 27.78 8.98 28.66 3 0 8.15 -999 ? C1 EDO B 106 >GLU^B 87 27.94 14.27 32.99 27.13 16.01 32.13 27.54 15.14 32.56 2 0 14.49 -999 ? O2 EDO B 106 >LYS^B 88 31.57 12.21 30.77 32.64 14.17 36.64 32.11 13.19 33.71 2 0 -14.70 -999 ? O2 EDO B 107s >PHE^B 89 33.77 8.87 27.80 34.27 9.59 25.12 34.02 9.23 26.46 3 0 -4.61 -999 ? C1 EDO B 106s >LEU^B 90 38.60 8.45 31.17 39.62 10.15 32.02 39.11 9.30 31.59 3 0 7.78 -999 ? O2 EDO B 107 >GLU^B 91 37.69 5.82 25.44 37.66 5.51 23.33 37.67 5.67 24.39 2 0 -3.30 -999 ? O1 EDO B 106s >ILE^B 92 42.22 3.75 30.53 42.68 4.28 31.79 42.45 4.02 31.16 3 0 -4.01 -999 ? O2 EDO B 107s >ASP^B 93 43.40 1.21 25.24 41.46 1.66 24.52 42.43 1.44 24.88 2 0 6.51 -999 ? O1 EDO B 108 >TYR^B 94 45.80 -0.95 30.19 45.29 0.81 32.29 45.55 -0.07 31.24 3 0 -4.66 -999 ? O1 EDO B 107s >VAL.B 95 48.64 -3.94 26.27 49.44 -3.09 24.43 49.04 -3.52 25.35 3 0 11.57 -999 ? O1 EDO B 108 >PRO.B 96 49.89 -8.00 27.49 50.50 -5.89 27.92 50.20 -6.94 27.70 3 0 13.01 -999 ? C1 EDO B 107 >LEU.B 97 54.76 -3.87 30.60 56.05 -2.22 31.04 55.40 -3.04 30.82 3 0 13.86 -999 ? O1 EDO B 107 >GLY.B 98 57.20 -5.48 27.00 57.22 -4.67 27.01 57.21 -5.07 27.00 1 0 17.68 -999 ? O1 EDO B 107