REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 07-SEP-06 2IAB COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOMYCES AVERMITILIS; SOURCE 3 ORGANISM_TAXID: 33903; SOURCE 4 GENE: NP_828636.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 145 8 HET MSE B 1 8 HET MSE B 145 8 HET IPA B 155 4 HET IPA A 155 4 HET IPA B 156 4 HET IPA B 157 4 SITE 1 AC1 4 HOH A 253 ARG B 7 GLN B 11 ASP B 15 SITE 1 AC2 4 LEU A 116 THR A 117 THR A 118 HOH A 294 SITE 1 AC3 6 GLU A 107 PRO B 5 ALA B 6 ARG B 7 SITE 1 AC4 2 SER B 67 GLU B 68 >PRO.A 4 17.63 44.85 81.20 15.51 45.52 81.60 16.57 45.19 81.40 3 0 34.24 -999 ? O2 IPA B 155 >PRO.A 5 13.17 46.72 77.35 12.85 45.32 79.06 13.01 46.02 78.21 3 0 38.88 -999 ? O2 IPA B 155 >ALA.A 6 11.72 41.34 77.73 10.35 40.63 77.72 11.04 40.99 77.73 2 0 37.25 -999 ? O2 IPA B 157 >ARG.A 7 17.44 39.10 75.92 18.00 36.30 77.15 17.72 37.70 76.53 2 0 33.12 -999 ? C3 IPA B 155 >THR~A 8 12.31 39.23 71.47 12.89 40.58 69.86 12.60 39.91 70.67 2 0 42.34 -999 ? O2 IPA B 157 >ALA~A 9 12.65 35.62 70.23 11.52 34.85 69.51 12.08 35.23 69.87 2 0 38.40 -999 ? O2 IPA B 157 >GLN~A 11 16.45 40.94 70.15 15.53 42.55 71.24 15.99 41.74 70.69 2 0 40.89 -999 ? C3 IPA B 155 >ARG~A 12 14.08 35.30 75.37 11.60 35.74 77.10 12.84 35.52 76.23 2 0 33.86 -999 ? O2 IPA B 157 >ILE~A 13 17.42 32.64 69.00 16.77 31.67 68.22 17.10 32.16 68.61 3 0 37.67 -999 ? C3 IPA A 155 >GLN~A 14 22.75 36.76 68.19 23.75 35.09 67.20 23.25 35.93 67.69 2 0 36.43 -999 ? C3 IPA A 155 >ASP~A 15 21.04 36.45 74.06 20.85 38.51 73.81 20.95 37.48 73.94 2 0 34.78 -999 ? C3 IPA B 155 >THR~A 16 21.38 32.08 73.82 19.62 30.89 74.21 20.50 31.48 74.02 2 0 33.14 -999 ? C3 IPA A 155 >LEU~A 17 23.60 31.33 69.56 22.54 30.10 68.16 23.07 30.72 68.86 3 0 32.93 -999 ? C3 IPA A 155 >ASN~A 18 26.29 34.95 72.61 26.05 36.11 70.78 26.17 35.53 71.70 2 0 34.48 -999 ? C2 IPA A 155 >ARG~A 19 25.52 31.68 79.09 26.24 34.26 80.59 25.88 32.97 79.84 2 0 25.41 -999 ? C3 IPA B 155 >LEU~A 20 25.33 27.67 73.60 23.42 26.79 74.27 24.38 27.23 73.93 3 0 27.64 -999 ? C3 IPA A 155 >GLU~A 21 28.86 29.90 70.28 29.79 28.25 69.16 29.33 29.08 69.72 2 0 27.59 -999 ? C2 IPA A 155 >LEU~A 22 30.30 32.45 76.32 31.39 34.09 77.26 30.84 33.27 76.79 3 0 26.98 -999 ? C3 IPA B 155 >ASP~A 23 28.79 28.76 79.55 28.18 30.47 80.66 28.48 29.62 80.11 2 0 23.90 -999 ? C3 IPA B 155 >VAL.A 24 32.34 25.95 79.66 34.49 26.07 80.09 33.41 26.01 79.88 3 0 19.80 -999 ? C2 IPA A 155 >ASP^A 25 30.47 24.17 83.60 32.52 24.18 84.01 31.49 24.18 83.80 2 0 18.26 -999 ? C1 IPA A 155 >ALA^A 26 26.57 22.74 82.28 26.00 22.08 81.07 26.28 22.41 81.68 2 0 21.15 -999 ? C3 IPA A 155 >TRP^A 27 24.33 24.23 86.77 25.37 22.64 90.21 24.85 23.44 88.49 3 0 19.76 -999 ? C3 IPA B 155 >VAL^A 28 23.77 17.77 83.63 25.16 16.83 82.30 24.46 17.30 82.96 3 0 19.58 -999 ? C3 IPA A 155 >SER^A 29 20.54 16.24 84.81 18.39 16.67 85.82 19.47 16.45 85.31 2 0 18.46 -999 ? C1 IPA B 157 >THR^A 30 19.83 12.53 84.25 21.94 11.90 83.88 20.89 12.22 84.06 2 0 20.25 -999 ? C3 IPA A 155 >ALA^A 31 17.70 9.73 85.65 16.24 10.00 85.37 16.97 9.87 85.51 2 0 15.56 -999 ? C3 IPA B 157 >GLY.A 32 18.17 5.98 86.23 17.51 6.42 85.95 17.84 6.20 86.09 1 0 15.97 -999 ? C3 IPA B 157 >ALA.A 33 16.29 3.48 84.10 16.98 2.33 83.37 16.63 2.90 83.74 2 0 18.31 -999 ? C3 IPA B 157 >ASP.A 34 15.04 1.13 88.01 16.00 -0.46 86.89 15.52 0.34 87.45 2 0 16.25 -999 ? C3 IPA B 157 >GLY.A 35 12.45 5.32 88.20 13.11 5.19 88.64 12.78 5.25 88.42 1 0 11.35 -999 ? C3 IPA B 157 >GLY.A 36 12.55 8.01 90.87 13.11 7.58 90.50 12.83 7.79 90.69 1 0 8.78 -999 ? C3 IPA B 157 >ALA.A 37 16.37 8.11 90.64 17.03 6.76 90.29 16.70 7.44 90.46 2 0 12.22 -999 ? C3 IPA B 157 >PRO^A 38 16.46 12.34 91.77 17.21 11.08 90.07 16.83 11.71 90.92 3 0 12.27 -999 ? C3 IPA B 157 >TYR^A 39 23.43 11.38 89.18 26.05 11.47 90.13 24.74 11.42 89.65 3 0 18.24 -999 ? C3 IPA A 155 >LEU^A 40 21.90 17.04 89.59 21.56 19.06 89.00 21.73 18.05 89.30 3 0 18.89 -999 ? C1 IPA B 157 >VAL^A 41 26.37 17.05 88.35 28.01 15.59 87.87 27.19 16.32 88.11 3 0 17.11 -999 ? C3 IPA A 155 >PRO^A 42 28.48 20.96 88.37 27.91 19.39 86.91 28.19 20.18 87.64 3 0 18.34 -999 ? C3 IPA A 155 >LEU^A 43 29.81 17.43 82.60 29.65 15.38 83.30 29.73 16.40 82.95 3 0 14.57 -999 ? C3 IPA A 155 >SER^A 44 32.16 20.57 80.75 34.17 21.22 81.84 33.16 20.90 81.29 2 0 15.09 -999 ? C3 IPA A 155 >TYR.A 45 28.83 22.46 77.24 28.16 25.20 77.18 28.49 23.83 77.21 3 0 21.55 -999 ? C3 IPA A 155 >LEU^A 46 32.46 21.04 72.88 33.46 21.75 71.07 32.96 21.39 71.97 3 0 19.91 -999 ? C3 IPA A 155 >TRP^A 47 26.90 26.38 70.71 23.67 24.31 69.97 25.29 25.35 70.34 3 0 27.44 -999 ? C3 IPA A 155 >ASP.A 48 29.68 22.24 67.11 28.08 21.00 66.51 28.88 21.62 66.81 2 0 25.71 -999 ? C3 IPA A 155 >GLY.A 49 26.05 25.39 66.77 26.00 24.63 67.03 26.02 25.01 66.90 1 0 29.00 -999 ? C3 IPA A 155 >GLU.A 50 23.54 20.55 64.63 24.09 19.59 62.82 23.81 20.07 63.72 2 0 29.97 -999 ? C3 IPA A 155 >THR.A 51 24.86 19.63 69.18 25.44 17.95 67.91 25.15 18.79 68.54 2 0 25.03 -999 ? C3 IPA A 155 >PHE^A 52 24.99 20.80 74.09 23.48 23.14 74.48 24.24 21.97 74.28 3 0 24.34 -999 ? C3 IPA A 155 >LEU^A 53 30.51 17.10 72.35 31.54 15.34 71.63 31.02 16.22 71.99 3 0 18.10 -999 ? C3 IPA A 155 >VAL^A 54 30.18 16.03 76.90 28.17 16.03 77.84 29.17 16.03 77.37 3 0 16.30 -999 ? C3 IPA A 155 >ALA^A 55 32.53 13.32 78.11 33.94 13.48 77.60 33.24 13.40 77.85 2 0 11.49 -999 ? C3 IPA A 155 >THR^A 56 32.35 11.12 81.23 30.45 10.74 82.29 31.40 10.93 81.76 2 0 11.83 -999 ? C3 IPA A 155 >PRO^A 57 34.84 8.74 84.14 33.51 8.42 82.34 34.17 8.58 83.24 3 0 7.79 -999 ? C3 IPA A 155 >ALA.A 58 31.34 5.10 80.83 31.80 3.88 79.99 31.57 4.49 80.41 2 0 11.88 -999 ? C3 IPA A 155 >ALA.A 59 30.89 3.74 84.36 31.96 2.88 84.99 31.43 3.31 84.68 2 0 11.44 -999 ? C3 IPA A 155 >SER~A 60 29.95 7.06 86.08 29.74 8.83 84.47 29.84 7.95 85.28 2 0 12.17 -999 ? C3 IPA A 155 >PRO~A 61 27.13 7.93 89.33 27.04 7.52 87.13 27.08 7.72 88.23 3 0 15.37 -999 ? C3 IPA A 155 >THR~A 62 25.96 10.11 84.34 26.33 12.23 84.14 26.14 11.17 84.24 2 0 16.02 -999 ? C3 IPA A 155 >GLY~A 63 27.56 7.83 81.78 26.94 7.68 82.29 27.25 7.76 82.03 1 0 14.56 -999 ? C3 IPA A 155 >ARG~A 64 26.89 2.58 85.53 25.75 3.80 88.09 26.32 3.19 86.81 2 0 17.26 -999 ? C3 IPA A 155 >ASN~A 65 21.71 8.14 83.68 21.52 7.59 85.72 21.61 7.87 84.70 2 0 18.58 -999 ? C3 IPA B 157 >LEU~A 66 24.20 9.41 79.04 24.06 11.58 79.31 24.13 10.49 79.17 3 0 18.58 -999 ? C3 IPA A 155 >SER~A 67 23.83 5.05 77.87 26.18 4.62 78.08 25.00 4.83 77.98 2 0 17.31 -999 ? C3 IPA A 155 >THR~A 69 18.16 6.07 78.83 18.18 7.05 80.83 18.17 6.56 79.83 2 0 20.30 -999 ? C3 IPA B 157 >GLY~A 70 19.47 8.46 76.21 19.08 8.66 76.85 19.28 8.56 76.53 1 0 23.81 -999 ? C3 IPA A 155 >VAL^A 72 19.32 14.53 79.42 21.28 15.23 78.67 20.30 14.88 79.04 3 0 23.11 -999 ? C3 IPA A 155 >ARG^A 73 15.48 17.80 80.36 12.39 17.51 80.46 13.94 17.66 80.41 2 0 20.18 -999 ? O2 IPA B 157 >LEU^A 74 22.02 21.03 79.40 23.29 19.63 78.38 22.66 20.33 78.89 3 0 23.22 -999 ? C3 IPA A 155 >GLY^A 75 21.10 23.92 82.92 21.84 23.65 82.52 21.47 23.79 82.72 1 0 25.35 -999 ? C1 IPA B 157 >ILE^A 76 23.79 26.43 80.05 24.58 26.02 78.99 24.19 26.23 79.52 3 0 25.51 -999 ? C3 IPA A 155 >GLY.A 77 24.27 30.06 82.60 24.21 29.56 83.21 24.24 29.81 82.91 1 0 24.12 -999 ? C3 IPA B 155 >PRO.A 78 24.94 34.10 84.13 24.56 32.03 84.94 24.75 33.06 84.53 3 0 22.68 -999 ? C3 IPA B 155 >THR.A 79 21.99 33.46 88.00 22.07 33.91 90.10 22.03 33.68 89.05 2 0 20.83 -999 ? C3 IPA B 155 >ARG.A 80 16.37 35.47 88.44 14.94 35.80 91.20 15.65 35.63 89.82 2 0 26.25 -999 ? O2 IPA B 155 >ASP.A 81 21.48 35.37 82.46 21.62 35.71 80.39 21.55 35.54 81.42 2 0 28.35 -999 ? C3 IPA B 155 >LEU^A 82 18.69 30.10 83.33 19.14 29.89 85.50 18.91 29.99 84.42 3 0 26.25 -999 ? C3 IPA B 155 >VAL^A 83 19.33 28.41 79.39 20.36 28.78 77.50 19.85 28.60 78.44 3 0 30.02 -999 ? C3 IPA B 155 >LEU^A 84 16.24 25.21 80.73 15.52 23.71 82.11 15.88 24.46 81.42 3 0 24.21 -999 ? O2 IPA B 157 >VAL^A 85 17.95 22.37 77.27 19.64 22.54 75.85 18.79 22.46 76.56 3 0 27.93 -999 ? O2 IPA B 157 >GLU^A 86 13.86 17.71 76.63 11.86 17.80 75.87 12.86 17.76 76.25 2 0 24.24 -999 ? O2 IPA B 157 >GLY^A 87 17.93 16.63 74.65 17.62 16.21 75.26 17.77 16.42 74.96 1 0 27.01 -999 ? O2 IPA B 157 >THR^A 88 18.61 13.09 73.57 17.21 12.83 71.91 17.91 12.96 72.74 2 0 27.93 -999 ? C3 IPA A 155 >ALA^A 89 22.10 11.61 73.92 22.58 11.72 75.38 22.34 11.67 74.65 2 0 21.49 -999 ? C3 IPA A 155 >LEU^A 90 23.82 8.95 70.43 21.97 8.16 69.59 22.90 8.56 70.01 3 0 23.73 -999 ? C3 IPA A 155 >PRO^A 91 26.49 5.45 72.75 26.83 7.70 72.64 26.66 6.57 72.69 3 0 19.20 -999 ? C3 IPA A 155 >LEU^A 92 31.03 9.39 70.11 29.93 10.29 68.47 30.48 9.84 69.29 3 0 18.84 -999 ? C3 IPA A 155 >GLU~A 93 33.27 3.60 71.21 33.38 2.71 73.10 33.32 3.16 72.16 2 0 15.15 -999 ? C3 IPA A 155 >PRO~A 94 37.01 7.68 74.18 36.50 7.76 72.01 36.76 7.72 73.10 3 0 12.27 -999 ? C3 IPA A 155 >ALA~A 95 38.44 6.37 68.81 39.00 4.95 68.79 38.72 5.66 68.80 2 0 15.95 -999 ? O2 IPA A 155 >GLY~A 96 35.20 7.04 66.85 35.42 7.67 67.31 35.31 7.35 67.08 1 0 18.67 -999 ? C3 IPA A 155 >LEU~A 97 35.82 11.79 67.88 35.43 12.32 69.90 35.63 12.05 68.89 3 0 16.94 -999 ? C3 IPA A 155 >PRO.A 98 32.43 13.50 64.55 34.46 12.45 64.43 33.44 12.98 64.49 3 0 21.93 -999 ? C3 IPA A 155 >ASP.A 99 38.21 14.45 60.97 38.52 12.56 60.01 38.36 13.51 60.49 2 0 24.45 -999 ? O2 IPA A 155 >GLY~A 100 38.93 17.31 64.49 38.46 16.77 64.88 38.69 17.04 64.68 1 0 21.54 -999 ? O2 IPA A 155 >VAL~A 101 36.31 17.02 67.22 34.21 16.46 67.18 35.26 16.74 67.20 3 0 20.04 -999 ? C3 IPA A 155 >GLY~A 102 38.52 15.52 69.96 38.62 16.24 69.53 38.57 15.88 69.75 1 0 16.13 -999 ? C2 IPA A 155 >ASP~A 103 41.79 18.75 68.28 43.41 17.44 67.85 42.60 18.10 68.07 2 0 17.97 -999 ? O2 IPA A 155 >THR~A 104 38.26 21.00 69.65 37.02 21.90 68.13 37.64 21.45 68.89 2 0 21.25 -999 ? C2 IPA A 155 >PHE~A 105 35.71 17.64 74.25 34.66 16.99 76.75 35.19 17.31 75.50 3 0 14.10 -999 ? C3 IPA A 155 >ALA~A 106 40.16 19.30 74.53 41.36 18.50 74.10 40.76 18.90 74.32 2 0 13.71 -999 ? C2 IPA A 155 >GLU~A 107 42.15 23.23 71.49 41.94 23.47 69.33 42.05 23.35 70.41 2 0 -20.50 -999 ? C2 IPA A 155s >LYS~A 108 37.44 24.07 74.99 32.08 25.32 75.87 34.76 24.69 75.43 2 0 21.15 -999 ? C2 IPA A 155 >THR~A 109 37.39 22.04 78.22 36.42 20.17 77.60 36.90 21.10 77.91 2 0 14.35 -999 ? C2 IPA A 155 >GLY~A 110 40.97 21.42 79.24 40.54 20.85 79.00 40.76 21.14 79.12 1 0 13.24 -999 ? C2 IPA A 155 >PHE.A 111 38.85 16.75 80.42 36.13 16.17 80.32 37.49 16.46 80.37 3 0 9.87 -999 ? C2 IPA A 155 >ASP~A 112 42.54 15.23 75.77 42.50 14.31 73.90 42.52 14.77 74.84 2 0 11.28 -999 ? O2 IPA A 155 >PRO~A 113 37.56 12.86 77.22 39.71 12.27 77.09 38.64 12.57 77.15 3 0 8.78 -999 ? C3 IPA A 155 >ARG~A 114 40.90 12.05 71.00 42.20 14.65 70.08 41.55 13.35 70.54 2 0 14.83 -999 ? O2 IPA A 155 >LEU~A 116 42.06 9.66 80.46 42.09 11.72 81.20 42.07 10.69 80.83 3 0 -3.72 -999 ? C2 IPA A 155s >THR.A 117 43.44 5.38 81.07 45.12 5.34 82.45 44.28 5.36 81.76 2 0 -3.47 -999 ? O2 IPA A 155s >THR.A 118 39.95 5.36 82.53 38.91 6.27 84.18 39.43 5.82 83.36 2 0 -3.72 -999 ? C3 IPA A 155s >SER.A 119 37.43 4.27 79.90 35.97 2.73 78.79 36.70 3.50 79.34 2 0 9.89 -999 ? C3 IPA A 155 >TYR^A 120 36.56 9.55 79.76 37.28 10.89 82.08 36.92 10.22 80.92 3 0 6.22 -999 ? C3 IPA A 155 >LEU^A 121 31.16 7.15 76.70 30.63 5.16 76.08 30.89 6.15 76.39 3 0 13.70 -999 ? C3 IPA A 155 >TYR^A 122 33.77 12.03 73.62 36.49 12.70 73.71 35.13 12.36 73.67 3 0 13.12 -999 ? C3 IPA A 155 >PHE^A 123 27.11 10.39 76.34 27.32 7.98 77.64 27.22 9.18 76.99 3 0 16.38 -999 ? C3 IPA A 155 >ARG^A 124 27.06 14.54 67.76 27.83 12.33 65.72 27.45 13.44 66.74 2 0 23.55 -999 ? C3 IPA A 155 >ILE^A 125 23.43 16.30 74.11 23.32 16.38 75.42 23.38 16.34 74.77 3 0 22.23 -999 ? C3 IPA A 155 >SER^A 126 20.86 16.70 70.20 21.40 15.07 68.54 21.13 15.89 69.37 2 0 26.64 -999 ? C3 IPA A 155 >PRO^A 127 20.26 21.01 70.63 19.20 19.12 71.22 19.73 20.07 70.93 3 0 28.32 -999 ? C3 IPA A 155 >ARG^A 128 14.91 16.40 69.84 12.92 16.44 67.48 13.91 16.42 68.66 2 0 31.97 -999 ? O2 IPA B 157 >ARG^A 129 10.63 21.91 75.81 8.61 22.93 77.90 9.62 22.42 76.85 2 0 24.21 -999 ? O2 IPA B 157 >VAL^A 130 15.34 25.09 74.71 17.22 25.76 73.82 16.28 25.42 74.27 3 0 30.20 -999 ? O2 IPA B 157 >GLN^A 131 11.97 26.30 77.70 11.02 25.41 79.33 11.49 25.86 78.51 2 0 24.89 -999 ? O2 IPA B 157 >ALA^A 132 15.88 30.89 78.05 16.72 31.37 76.89 16.30 31.13 77.47 2 0 32.03 -999 ? O2 IPA B 157 >TRP^A 133 13.13 32.83 83.44 13.49 28.96 82.79 13.31 30.89 83.11 3 0 26.87 -999 ? O2 IPA B 157 >ARG.A 134 18.45 38.51 80.37 20.80 38.99 78.39 19.62 38.75 79.38 2 0 31.32 -999 ? C3 IPA B 155 >GLU~A 135 15.23 39.94 86.06 15.85 39.06 87.91 15.54 39.50 86.98 2 0 28.21 -999 ? O2 IPA B 155 >ALA~A 136 10.16 37.14 85.74 9.35 37.54 86.99 9.75 37.34 86.37 2 0 30.14 -999 ? O2 IPA B 157 >ASN~A 137 9.59 40.94 82.62 11.63 41.25 82.03 10.61 41.10 82.32 2 0 35.54 -999 ? O2 IPA B 155 >GLU~A 138 12.81 38.17 79.68 14.72 37.94 78.87 13.76 38.05 79.27 2 0 34.41 -999 ? C3 IPA B 155 >LEU~A 139 7.96 33.74 82.94 8.77 32.89 84.81 8.37 33.32 83.88 3 0 27.64 -999 ? O2 IPA B 157 >SER.A 140 6.53 34.88 78.79 5.18 36.46 77.45 5.85 35.67 78.12 2 0 33.80 -999 ? O2 IPA B 157 >GLY.A 141 8.34 34.00 75.57 8.54 33.63 76.26 8.44 33.82 75.91 1 0 33.18 -999 ? O2 IPA B 157 >ARG.A 142 10.08 29.82 80.49 7.26 29.01 81.52 8.67 29.41 81.00 2 0 25.45 -999 ? O2 IPA B 157 >GLU^A 143 9.72 26.53 73.96 8.04 25.20 73.77 8.88 25.87 73.87 2 0 28.86 -999 ? O2 IPA B 157 >LEU^A 144 14.40 29.70 72.33 14.77 31.67 73.19 14.59 30.68 72.76 3 0 33.89 -999 ? O2 IPA B 157 >MET?A 145 13.16 25.69 70.43 16.28 22.76 69.80 14.72 24.22 70.11 2 0 32.67 -999 ? O2 IPA B 157 >ARG^A 146 6.79 23.46 70.71 3.94 23.24 71.74 5.36 23.35 71.23 2 0 29.67 -999 ? O2 IPA B 157 >ASP.A 147 9.57 19.48 67.55 7.74 19.34 68.65 8.65 19.41 68.10 2 0 30.95 -999 ? O2 IPA B 157 >GLY.A 148 14.38 20.29 67.54 13.86 20.86 67.40 14.12 20.58 67.47 1 0 33.28 -999 ? O2 IPA B 157 >GLU^A 149 12.48 22.29 63.78 14.13 22.01 62.52 13.30 22.15 63.15 2 0 37.74 -999 ? C3 IPA A 155 >TRP^A 150 18.07 26.75 66.24 18.64 27.55 70.03 18.35 27.15 68.13 3 0 34.08 -999 ? C3 IPA A 155 >LEU.A 151 10.43 29.15 68.04 9.42 27.35 68.83 9.92 28.25 68.43 3 0 35.13 -999 ? O2 IPA B 157 >VAL.A 152 11.04 31.79 64.16 12.46 31.91 62.51 11.75 31.85 63.33 3 0 41.53 -999 ? O2 IPA B 157 >THR.A 153 8.02 34.04 64.07 7.58 35.83 65.09 7.80 34.93 64.58 2 0 42.08 -999 ? O2 IPA B 157 >ASP.A 154 4.17 32.51 61.49 4.38 30.72 62.60 4.27 31.61 62.04 2 0 41.25 -999 ? O2 IPA B 157 >MET?B 1 44.91 35.15 91.78 41.24 36.80 90.37 43.07 35.97 91.08 2 0 14.94 -999 ? C3 IPA B 155 >THR.B 2 45.56 31.33 92.15 47.64 30.98 92.78 46.60 31.15 92.47 2 0 12.28 -999 ? C1 IPA B 156 >THR.B 3 43.82 28.08 93.04 44.39 26.74 91.47 44.10 27.41 92.25 2 0 11.17 -999 ? C1 IPA B 156 >PRO.B 4 41.42 29.35 96.46 43.17 27.94 96.11 42.30 28.65 96.28 3 0 6.43 -999 ? C1 IPA B 156 >PRO.B 5 45.13 26.02 100.39 44.28 25.26 98.43 44.71 25.64 99.41 3 0 -4.28 -999 ? C3 IPA B 156s >ALA.B 6 41.65 21.90 99.14 41.86 20.37 99.11 41.75 21.13 99.12 2 0 -6.14 -999 ? C2 IPA B 156s >ARG.B 7 36.71 25.66 100.81 34.21 24.98 99.20 35.46 25.32 100.00 2 0 6.04 -999 ? C3 IPA B 155s >THR~B 8 39.21 21.80 105.46 40.03 23.34 106.78 39.62 22.57 106.12 2 0 -3.10 -999 ? O2 IPA B 156s >ALA~B 9 35.79 20.36 106.09 35.40 19.04 106.75 35.60 19.70 106.42 2 0 8.43 -999 ? O2 IPA B 156 >GLN~B 11 37.98 27.53 106.67 40.11 27.66 106.81 39.04 27.60 106.74 2 0 3.49 -999 ? C1 IPA B 155s >ARG~B 12 35.86 21.08 102.11 36.59 19.24 99.71 36.23 20.16 100.91 2 0 8.40 -999 ? C2 IPA B 156 >ILE~B 13 30.89 23.09 106.99 30.44 22.05 107.75 30.67 22.57 107.37 3 0 10.03 -999 ? O2 IPA B 155 >ASP~B 15 32.61 28.03 101.91 34.56 28.82 102.26 33.58 28.43 102.08 2 0 -3.15 -999 ? O2 IPA B 155s >THR~B 16 28.63 26.21 102.09 28.56 24.11 101.64 28.59 25.16 101.86 2 0 10.37 -999 ? O2 IPA B 155 >LEU~B 17 26.56 27.56 106.28 25.84 25.90 107.52 26.20 26.73 106.90 3 0 11.49 -999 ? O2 IPA B 155 >ASN~B 18 28.54 31.92 103.51 29.16 32.69 105.42 28.85 32.31 104.46 2 0 8.45 -999 ? O2 IPA B 155 >ARG~B 19 26.56 29.74 96.86 28.54 31.67 95.58 27.55 30.71 96.22 2 0 12.09 -999 ? C3 IPA B 155 >LEU~B 20 22.77 27.46 101.96 23.00 25.40 101.28 22.88 26.43 101.62 3 0 14.65 -999 ? O2 IPA B 155 >GLU~B 21 22.69 31.40 105.45 23.83 31.93 107.22 23.26 31.66 106.34 2 0 13.66 -999 ? O2 IPA B 155 >LEU~B 22 24.47 34.40 99.62 25.73 35.94 100.28 25.10 35.17 99.95 3 0 13.71 -999 ? O2 IPA B 155 >ASP~B 23 22.29 31.19 96.35 24.19 31.52 95.42 23.24 31.35 95.89 2 0 15.56 -999 ? O2 IPA B 155 >VAL.B 24 18.00 32.60 96.11 16.95 34.54 95.95 17.48 33.57 96.03 3 0 21.44 -999 ? O2 IPA B 155 >ASP^B 25 17.76 30.51 91.84 16.66 32.30 91.54 17.21 31.40 91.69 2 0 24.01 -999 ? O2 IPA B 155 >ALA^B 26 18.69 26.32 92.81 18.46 25.44 94.02 18.57 25.88 93.41 2 0 19.46 -999 ? C1 IPA B 157 >TRP^B 27 21.44 25.18 87.94 18.87 25.66 85.03 20.16 25.42 86.49 3 0 23.60 -999 ? C1 IPA B 157 >VAL^B 28 16.08 21.31 90.92 14.45 21.89 92.23 15.27 21.60 91.57 3 0 15.87 -999 ? C1 IPA B 157 >SER^B 29 16.65 17.91 89.45 18.19 16.22 88.56 17.42 17.06 89.01 2 0 16.21 -999 ? C1 IPA B 157 >THR^B 30 13.96 15.16 89.71 12.30 16.54 90.00 13.13 15.85 89.86 2 0 12.15 -999 ? O2 IPA B 157 >ALA^B 31 12.95 12.03 87.92 13.94 10.87 88.14 13.44 11.45 88.03 2 0 12.23 -999 ? C3 IPA B 157 >GLY.B 32 9.67 10.48 86.81 10.33 10.17 87.20 10.00 10.33 87.01 1 0 11.72 -999 ? O2 IPA B 157 >ALA.B 33 8.48 7.53 88.92 7.16 7.43 89.68 7.82 7.48 89.30 2 0 8.61 -999 ? C3 IPA B 157 >ASP.B 34 7.26 5.34 84.86 5.41 5.29 85.85 6.34 5.31 85.36 2 0 12.89 -999 ? C3 IPA B 157 >GLY.B 35 12.10 5.50 84.84 11.65 6.02 84.40 11.88 5.76 84.62 1 0 14.27 -999 ? C3 IPA B 157 >GLY.B 36 14.45 7.16 82.40 13.81 7.42 82.75 14.13 7.29 82.57 1 0 17.20 -999 ? C3 IPA B 157 >ALA.B 37 12.57 10.46 82.74 11.02 10.22 82.96 11.80 10.34 82.85 2 0 15.79 -999 ? O2 IPA B 157 >PRO^B 38 16.08 12.96 81.98 14.55 12.73 83.62 15.31 12.84 82.80 3 0 17.91 -999 ? C3 IPA B 157 >TYR^B 39 11.21 17.66 84.48 9.78 19.51 82.91 10.49 18.58 83.69 3 0 17.39 -999 ? O2 IPA B 157 >LEU^B 40 16.67 19.95 84.89 18.51 20.84 85.64 17.59 20.40 85.27 3 0 20.12 -999 ? C1 IPA B 157 >VAL^B 41 14.04 23.46 86.51 11.87 22.94 86.87 12.95 23.20 86.69 3 0 18.87 -999 ? O2 IPA B 157 >PRO^B 42 15.16 27.69 86.45 15.10 25.99 87.94 15.13 26.84 87.19 3 0 22.12 -999 ? C1 IPA B 157 >LEU^B 43 12.64 26.01 92.43 10.88 24.84 91.76 11.76 25.43 92.09 3 0 17.61 -999 ? C1 IPA B 157 >SER^B 44 13.71 29.88 94.36 13.30 31.95 93.26 13.51 30.91 93.81 2 0 23.50 -999 ? C1 IPA B 157 >TYR.B 45 16.71 27.87 98.02 19.39 28.68 98.27 18.05 28.28 98.15 3 0 19.87 -999 ? O2 IPA B 155 >LEU^B 46 12.77 29.82 102.15 12.63 30.90 104.03 12.70 30.36 103.09 3 0 21.23 -999 ? C1 IPA B 157 >TRP^B 47 20.19 28.08 104.70 20.28 24.18 105.13 20.24 26.13 104.91 3 0 17.10 -999 ? O2 IPA B 155 >ASP.B 48 14.95 27.71 107.91 14.75 25.62 108.33 14.85 26.66 108.12 2 0 19.14 -999 ? C1 IPA B 157 >GLY.B 49 19.58 26.54 108.54 19.00 26.05 108.20 19.29 26.29 108.37 1 0 18.19 -999 ? O2 IPA B 155 >GLU.B 50 16.87 22.67 110.32 17.06 22.03 112.36 16.96 22.35 111.34 2 0 19.72 -999 ? C1 IPA B 157 >THR.B 51 15.83 22.42 105.42 14.17 21.67 106.52 15.00 22.04 105.97 2 0 14.91 -999 ? C1 IPA B 157 >PHE^B 52 17.03 23.64 100.73 19.81 23.58 100.58 18.42 23.61 100.66 3 0 17.16 -999 ? C1 IPA B 157 >LEU^B 53 10.62 26.08 102.21 8.46 25.96 102.79 9.54 26.02 102.50 3 0 16.41 -999 ? C1 IPA B 157 >VAL^B 54 10.40 25.52 97.54 11.72 24.04 96.57 11.06 24.78 97.06 3 0 15.36 -999 ? C1 IPA B 157 >ALA^B 55 6.99 25.81 95.76 6.24 27.06 96.22 6.62 26.44 95.99 2 0 17.50 -999 ? O2 IPA B 157 >THR^B 56 5.79 24.64 92.35 6.81 23.01 91.28 6.30 23.82 91.81 2 0 14.96 -999 ? O2 IPA B 157 >PRO^B 57 2.96 25.38 88.99 3.10 24.09 90.81 3.03 24.73 89.90 3 0 17.44 -999 ? O2 IPA B 157 >ALA.B 58 1.17 20.43 92.02 -0.14 20.21 92.79 0.51 20.32 92.41 2 0 13.43 -999 ? O2 IPA B 157 >ALA.B 59 0.60 19.22 88.47 -0.71 19.54 87.73 -0.05 19.38 88.10 2 0 15.89 -999 ? O2 IPA B 157 >SER~B 60 4.01 20.35 87.07 5.30 21.28 88.90 4.65 20.82 87.99 2 0 14.81 -999 ? O2 IPA B 157 >PRO~B 61 6.46 18.34 83.95 6.02 18.14 86.16 6.24 18.24 85.06 3 0 15.54 -999 ? O2 IPA B 157 >THR~B 62 8.54 18.69 89.17 10.10 20.19 89.43 9.32 19.44 89.30 2 0 14.11 -999 ? O2 IPA B 157 >GLY~B 63 5.54 18.81 91.56 5.86 18.20 91.09 5.70 18.50 91.32 1 0 11.22 -999 ? O2 IPA B 157 >ASN~B 65 9.28 14.24 89.89 9.07 13.90 87.81 9.17 14.07 88.85 2 0 11.39 -999 ? O2 IPA B 157 >LEU~B 66 8.58 16.90 94.59 10.34 18.13 94.47 9.46 17.51 94.53 3 0 9.16 -999 ? O2 IPA B 157 >SER~B 67 5.02 14.20 95.24 3.37 16.02 95.04 4.20 15.11 95.14 2 0 -7.61 -999 ? O2 IPA B 157s >GLU~B 68 3.58 10.93 91.92 3.19 11.21 89.82 3.39 11.07 90.87 2 0 -8.90 -999 ? O2 IPA B 157s >THR~B 69 9.06 9.90 94.40 9.98 10.52 92.48 9.52 10.21 93.44 2 0 6.70 -999 ? O2 IPA B 157 >GLY~B 70 10.14 12.32 97.17 10.54 12.12 96.56 10.34 12.22 96.86 1 0 3.97 -999 ? C1 IPA B 157 >VAL^B 72 15.51 15.58 94.58 14.94 17.55 95.45 15.22 16.57 95.01 3 0 10.75 -999 ? C1 IPA B 157 >ARG^B 73 20.32 14.20 93.94 21.87 11.52 93.64 21.09 12.86 93.79 2 0 15.05 -999 ? C1 IPA B 157 >LEU^B 74 19.31 21.36 95.44 17.35 21.65 96.35 18.33 21.51 95.89 3 0 15.87 -999 ? C1 IPA B 157 >GLY^B 75 22.57 22.38 92.36 21.92 22.84 92.71 22.24 22.61 92.54 1 0 19.37 -999 ? C3 IPA B 155 >ILE^B 76 23.04 25.77 95.50 22.19 26.10 96.57 22.61 25.93 96.04 3 0 16.84 -999 ? C3 IPA B 155 >GLY.B 77 26.22 28.18 93.21 25.89 27.81 92.59 26.05 28.00 92.90 1 0 14.93 -999 ? C3 IPA B 155 >PRO.B 78 29.64 30.35 91.78 28.33 28.70 91.01 28.99 29.52 91.39 3 0 14.24 -999 ? C3 IPA B 155 >THR.B 79 29.73 25.40 88.67 29.31 25.62 86.56 29.52 25.51 87.62 2 0 18.25 -999 ? C3 IPA B 155 >ARG.B 80 35.03 25.16 87.26 36.44 24.17 84.68 35.73 24.66 85.97 2 0 16.11 -999 ? C1 IPA A 155 >ASP.B 81 32.49 28.16 93.75 32.55 28.45 95.81 32.52 28.31 94.78 2 0 8.52 -999 ? C3 IPA B 155 >LEU^B 82 29.15 23.48 92.58 29.75 21.38 92.61 29.45 22.43 92.59 3 0 14.31 -999 ? C3 IPA B 155 >VAL^B 83 26.99 23.01 96.40 26.50 23.98 98.25 26.75 23.50 97.32 3 0 13.30 -999 ? C3 IPA B 155 >LEU^B 84 25.96 18.81 94.66 25.50 18.06 92.74 25.73 18.43 93.70 3 0 18.07 -999 ? C3 IPA B 155 >VAL^B 85 22.42 18.50 97.75 21.49 19.81 99.18 21.96 19.15 98.47 3 0 16.66 -999 ? C1 IPA B 157 >GLU^B 86 20.52 12.61 97.68 21.47 10.74 97.67 20.99 11.68 97.68 2 0 13.49 -999 ? C1 IPA B 157 >GLY^B 87 17.43 15.45 99.57 17.30 14.98 98.97 17.37 15.22 99.27 1 0 10.82 -999 ? C1 IPA B 157 >THR^B 88 14.03 14.02 100.40 14.52 12.63 101.97 14.27 13.33 101.18 2 0 7.33 -999 ? C1 IPA B 157 >ALA^B 89 10.92 16.06 99.73 10.74 16.48 98.30 10.83 16.27 99.01 2 0 7.18 -999 ? C1 IPA B 157 >LEU^B 90 7.58 15.99 103.06 7.72 14.02 104.02 7.65 15.00 103.54 3 0 6.45 -999 ? C1 IPA B 157 >PRO^B 91 3.48 16.07 100.08 5.01 17.66 100.47 4.25 16.86 100.27 3 0 7.83 -999 ? O2 IPA B 157 >LEU^B 92 3.70 21.89 103.03 5.03 21.43 104.70 4.37 21.66 103.86 3 0 13.04 -999 ? C1 IPA B 157 >GLU~B 93 -2.26 20.59 101.20 -2.97 20.83 99.23 -2.62 20.71 100.21 2 0 14.57 -999 ? O2 IPA B 157 >PRO~B 94 -0.40 26.01 98.76 -0.55 25.54 100.94 -0.47 25.78 99.85 3 0 17.59 -999 ? O2 IPA B 157 >ALA~B 95 -3.64 26.43 103.21 -4.95 25.80 102.81 -4.29 26.11 103.01 2 0 20.26 -999 ? O2 IPA B 157 >GLY~B 96 -1.91 24.62 106.12 -1.44 25.12 105.68 -1.68 24.87 105.90 1 0 18.90 -999 ? O2 IPA B 157 >LEU~B 97 2.09 26.93 104.72 4.20 26.85 104.23 3.15 26.89 104.47 3 0 18.35 -999 ? C1 IPA B 157 >PRO~B 98 3.66 26.42 109.88 2.31 27.73 108.67 2.99 27.07 109.28 3 0 20.35 -999 ? C1 IPA B 157 >ASP~B 99 0.83 32.93 109.49 -1.28 32.78 109.09 -0.23 32.85 109.29 2 0 26.48 -999 ? C1 IPA B 157 >GLY~B 100 5.20 33.18 109.49 5.01 32.56 108.97 5.10 32.87 109.23 1 0 25.44 -999 ? C1 IPA B 157 >VAL~B 101 6.90 30.55 107.29 7.45 28.44 107.53 7.18 29.50 107.41 3 0 21.10 -999 ? C1 IPA B 157 >GLY~B 102 4.67 31.47 104.32 5.17 31.92 104.81 4.92 31.69 104.56 1 0 22.33 -999 ? C1 IPA B 157 >ASP~B 103 5.14 36.00 106.22 3.06 36.39 106.54 4.10 36.19 106.38 2 0 27.83 -999 ? C1 IPA B 157 >THR~B 104 9.17 34.51 105.14 10.50 33.91 106.72 9.84 34.21 105.93 2 0 25.13 -999 ? C1 IPA B 157 >PHE~B 105 8.38 30.70 100.27 8.77 29.67 97.74 8.57 30.18 99.00 3 0 20.28 -999 ? C1 IPA B 157 >ALA~B 106 7.33 35.31 100.14 5.89 35.72 100.39 6.61 35.52 100.26 2 0 25.91 -999 ? C1 IPA B 157 >THR~B 109 11.56 34.78 96.98 10.55 32.90 97.32 11.06 33.84 97.15 2 0 23.22 -999 ? C1 IPA B 157 >GLY~B 110 9.15 37.47 95.86 8.89 36.74 96.00 9.02 37.10 95.93 1 0 27.82 -999 ? C1 IPA B 157 >PHE.B 111 6.52 33.03 94.08 7.49 30.39 94.07 7.01 31.71 94.07 3 0 22.42 -999 ? O2 IPA B 157 >ASP~B 112 2.69 34.86 98.29 1.76 34.14 100.04 2.23 34.50 99.17 2 0 24.99 -999 ? O2 IPA B 157 >PRO~B 113 4.04 29.51 96.81 2.27 30.94 96.74 3.16 30.22 96.78 3 0 20.85 -999 ? O2 IPA B 157 >ARG~B 114 0.86 32.00 101.88 1.82 33.84 104.10 1.34 32.92 102.99 2 0 25.14 -999 ? C1 IPA B 157 >THR.B 117 -5.20 30.50 92.00 -6.17 32.09 90.83 -5.68 31.30 91.42 2 0 26.65 -999 ? O2 IPA B 157 >THR.B 118 -3.19 27.75 90.22 -1.74 27.41 88.59 -2.47 27.58 89.40 2 0 21.65 -999 ? O2 IPA B 157 >SER.B 119 -2.81 24.85 92.67 -3.33 22.63 93.61 -3.07 23.74 93.14 2 0 16.75 -999 ? O2 IPA B 157 >TYR^B 120 1.92 27.09 93.38 3.03 28.44 91.20 2.48 27.77 92.29 3 0 19.38 -999 ? O2 IPA B 157 >LEU^B 121 2.49 21.32 96.55 0.92 19.87 96.84 1.71 20.59 96.69 3 0 11.94 -999 ? O2 IPA B 157 >TYR^B 122 4.72 25.94 100.23 3.72 28.59 100.32 4.22 27.27 100.28 3 0 17.80 -999 ? C1 IPA B 157 >PHE^B 123 7.44 19.79 97.28 5.44 18.82 95.62 6.44 19.30 96.45 3 0 9.78 -999 ? O2 IPA B 157 >ARG^B 124 10.33 21.44 106.25 10.08 24.54 106.12 10.21 22.99 106.19 2 0 16.12 -999 ? C1 IPA B 157 >ILE^B 125 14.02 19.76 100.09 14.36 19.79 98.77 14.19 19.77 99.43 3 0 11.57 -999 ? C1 IPA B 157 >SER^B 126 15.53 17.68 104.04 13.76 16.96 105.48 14.64 17.32 104.76 2 0 10.75 -999 ? C1 IPA B 157 >PRO^B 127 19.36 19.76 103.93 18.58 17.71 103.43 18.97 18.74 103.68 3 0 14.55 -999 ? C1 IPA B 157 >ARG^B 128 18.10 12.76 104.69 19.09 10.99 107.04 18.59 11.88 105.86 2 0 13.28 -999 ? C1 IPA B 157 >ARG^B 129 24.73 10.99 101.29 24.72 8.10 100.14 24.72 9.55 100.71 2 0 16.69 -999 ? C1 IPA B 157 >VAL^B 130 25.85 17.55 100.63 25.29 19.43 101.61 25.57 18.49 101.12 3 0 16.00 -999 ? C3 IPA B 155 >GLN^B 131 28.42 15.48 97.56 26.90 14.92 96.21 27.66 15.20 96.88 2 0 18.56 -999 ? C3 IPA B 155 >ALA^B 132 30.75 20.98 97.77 30.69 21.89 98.98 30.72 21.44 98.38 2 0 10.40 -999 ? C3 IPA B 155 >TRP^B 133 34.38 19.31 92.82 30.76 17.74 92.76 32.57 18.52 92.79 3 0 14.82 -999 ? C3 IPA B 155 >ARG.B 134 35.67 25.98 95.74 35.28 28.28 97.84 35.48 27.13 96.79 2 0 5.27 -999 ? C3 IPA B 155 >ASN~B 137 42.28 20.56 94.44 40.93 22.18 95.07 41.60 21.37 94.76 2 0 8.23 -999 ? C1 IPA B 156 >GLU~B 138 38.56 21.38 97.04 37.36 22.88 97.88 37.96 22.13 97.46 2 0 6.77 -999 ? C1 IPA B 156 >LEU~B 139 36.95 15.06 93.62 35.87 15.23 91.73 36.41 15.15 92.67 3 0 11.55 -999 ? C1 IPA A 155 >SER~B 140 38.04 13.60 97.69 39.74 12.51 99.08 38.89 13.05 98.39 2 0 13.31 -999 ? C2 IPA B 156 >GLY.B 141 36.67 15.56 100.72 36.38 15.74 99.96 36.53 15.65 100.34 1 0 10.91 -999 ? O2 IPA B 156 >ARG.B 142 32.16 15.09 95.68 31.80 13.37 93.14 31.98 14.23 94.41 2 0 14.34 -999 ? C3 IPA A 155 >LEU^B 144 30.05 18.99 103.35 31.59 20.34 102.72 30.82 19.66 103.04 3 0 11.39 -999 ? C3 IPA B 155 >MET?B 145 27.23 15.81 104.93 23.05 16.98 105.28 25.14 16.40 105.10 2 0 17.44 -999 ? C1 IPA B 157 >ASP.B 147 23.25 9.62 107.13 23.72 8.05 105.75 23.48 8.84 106.44 2 0 16.85 -999 ? C1 IPA B 157 >GLY.B 148 21.61 14.38 107.49 22.34 14.14 107.63 21.98 14.26 107.56 1 0 16.23 -999 ? C1 IPA B 157 >GLU^B 149 25.42 14.41 111.88 26.41 12.91 113.01 25.91 13.66 112.44 2 0 20.74 -999 ? O2 IPA B 156 >TRP^B 150 25.61 20.50 109.35 25.92 21.46 105.58 25.76 20.98 107.46 3 0 14.56 -999 ? O2 IPA B 155 >LEU.B 151 31.41 14.98 107.62 30.44 13.11 106.96 30.93 14.05 107.29 3 0 15.07 -999 ? O2 IPA B 156