REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 23-NOV-05 2F4I COMPND HYPOTHETICAL PROTEIN TM0957; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 243274; SOURCE 4 STRAIN: MSB8; SOURCE 5 GENE: TM0957; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MLY A 42 9 HET MLY A 51 9 HET MSE A 55 8 HET MSE A 56 8 HET MLY A 81 15 HET MLY A 84 11 HET MLY A 106 9 HET MLY A 113 9 HET MLY A 119 7 HET MLY A 142 6 HET MSE A 143 8 HET MLY A 161 9 HET MLY A 164 11 HET MLY A 173 9 HET MLY A 177 8 HET MLY A 196 9 HET MLY A 201 8 HET MLY B 37 5 HET MLY B 42 11 HET MLY B 51 7 HET MSE B 55 8 HET MSE B 56 8 HET MLY B 81 9 HET MLY B 84 11 HET MLY B 106 9 HET MLY B 113 11 HET MLY B 119 7 HET MLY B 142 9 HET MSE B 143 8 HET MLY B 161 9 HET MLY B 164 8 HET MLY B 173 9 HET MLY B 177 11 HET MLY B 196 9 HET MLY B 201 7 HET MLY C 42 11 HET MLY C 51 9 HET MSE C 55 8 HET MSE C 56 12 HET MLY C 81 9 HET MLY C 84 9 HET MLY C 106 11 HET MLY C 113 9 HET MLY C 119 7 HET MLY C 142 11 HET MSE C 143 8 HET MLY C 161 9 HET MLY C 164 18 HET MLY C 173 11 HET MLY C 177 9 HET MLY C 196 9 HET MLY C 201 7 HET MLY D 42 11 HET MLY D 51 8 HET MSE D 55 8 HET MSE D 56 8 HET MLY D 81 8 HET MLY D 84 11 HET MLY D 106 9 HET MLY D 113 11 HET MLY D 119 7 HET MLY D 142 6 HET MSE D 143 8 HET MLY D 161 9 HET MLY D 164 9 HET MLY D 173 9 HET MLY D 177 6 HET MLY D 196 9 HET MLY D 201 8 HET CL A 1 1 HET CL B 2 1 HET CL A 3 1 HET MG C 4 1 SITE 1 AC1 2 ASN B 132 HOH B 292 SITE 1 AC2 3 ILE A 149 ILE A 150 HOH A 302 SITE 1 AC3 5 HOH C 353 HOH C 354 HOH C 355 HOH C 356 >PHE.A 39 63.65 51.74 -6.58 64.15 50.43 -4.17 63.90 51.09 -5.37 3 0 6.76 -999 ? N MLY A 42 >ASP~A 40 63.28 46.81 -9.29 62.30 45.00 -9.22 62.79 45.91 -9.26 2 0 3.86 -999 ? N MLY A 42 >PRO~A 41 59.47 48.21 -5.34 61.61 47.42 -5.51 60.54 47.81 -5.43 3 0 2.97 -999 ? N MLY A 42 >ARG~A 43 67.35 43.68 -9.25 70.09 43.89 -10.68 68.72 43.78 -9.96 2 0 4.99 -999 ? N MLY B 51 >TYR~A 44 66.70 47.56 -3.06 68.68 49.01 -1.81 67.69 48.29 -2.43 3 0 7.99 -999 ? N MLY A 42 >ALA~A 45 64.20 43.36 -1.16 62.70 43.20 -1.08 63.45 43.28 -1.12 2 0 3.72 -999 ? O MLY A 42 >ARG~A 46 65.17 37.01 -3.44 62.66 35.47 -2.64 63.91 36.24 -3.04 2 0 5.46 -999 ? CE MLY B 42 >GLU~A 47 69.57 42.24 -4.75 70.03 43.96 -6.01 69.80 43.10 -5.38 2 0 7.51 -999 ? O MLY A 42 >LEU~A 48 67.56 43.64 1.67 67.85 45.78 1.77 67.70 44.71 1.72 3 0 5.76 -999 ? CD MLY A 51 >TRP~A 49 65.69 36.04 1.14 65.18 35.53 4.99 65.43 35.78 3.06 3 0 7.22 -999 ? N MLY A 51 >PHE~A 50 70.00 36.91 -1.67 68.42 35.73 -3.53 69.21 36.32 -2.60 3 0 5.89 -999 ? N MLY A 51 >LEU~A 52 68.98 39.66 6.03 68.03 40.11 7.93 68.50 39.88 6.98 3 0 4.63 -999 ? C MLY A 51 >GLN~A 53 68.96 34.45 4.07 68.38 33.14 2.51 68.67 33.80 3.29 2 0 7.00 -999 ? N MLY A 51 >ASP~A 54 75.33 36.78 4.31 75.31 35.95 2.35 75.32 36.37 3.33 2 0 4.81 -999 ? O MLY A 51 >MET?A 55 74.49 38.04 8.53 73.14 42.23 8.18 73.82 40.14 8.35 2 0 4.31 -999 ? O MLY A 51 >MET?A 56 72.41 35.38 10.35 68.18 35.61 9.89 70.29 35.50 10.12 2 0 6.73 -999 ? CL CL A 1 >ASN~A 57 75.27 32.35 7.79 73.88 31.04 6.84 74.57 31.69 7.31 2 0 4.89 -999 ? N MLY B 37 >GLU~A 58 79.41 36.54 10.24 79.93 38.17 9.02 79.67 37.35 9.63 2 0 7.99 -999 ? O MLY A 51 >GLY~A 59 75.83 35.37 14.08 75.62 35.90 13.43 75.73 35.63 13.76 1 0 6.77 -999 ? CL CL A 1 >LEU.A 60 72.28 38.05 13.35 71.78 39.99 12.71 72.03 39.02 13.03 3 0 6.33 -999 ? CH1 MLY A 84 >GLY.A 61 70.73 38.31 17.73 71.54 38.25 17.92 71.13 38.28 17.83 1 0 7.52 -999 ? CH1 MLY A 84 >TYR^A 62 71.58 40.91 22.15 73.28 43.17 21.82 72.43 42.04 21.99 3 0 4.52 -999 ? O MLY A 81 >ASP^A 63 71.29 35.13 24.86 70.56 33.49 25.87 70.93 34.31 25.36 2 0 9.98 -999 ? CH2AMLY A 81 >ALA~A 64 66.58 35.28 24.04 65.69 34.26 23.27 66.13 34.77 23.65 2 0 8.36 -999 ? C MLY A 113 >VAL~A 65 66.50 34.25 27.76 66.56 32.31 28.85 66.53 33.28 28.30 3 0 8.51 -999 ? C MLY A 113 >GLU~A 66 71.35 36.89 29.57 71.99 38.59 30.72 71.67 37.74 30.15 2 0 3.63 -999 ? CH2AMLY A 81 >VAL~A 67 66.91 39.74 26.89 66.88 40.49 24.79 66.89 40.12 25.84 3 0 7.54 -999 ? CB MLY A 81 >LEU~A 68 62.69 37.35 27.89 61.66 37.20 25.97 62.17 37.27 26.93 3 0 8.84 -999 ? O MLY A 201 >ASN~A 69 66.00 37.43 32.33 65.47 35.41 32.57 65.73 36.42 32.45 2 0 9.53 -999 ? CH1AMLY A 81 >THR~A 70 66.21 41.84 31.56 68.14 42.62 30.96 67.18 42.23 31.26 2 0 3.32 -999 ? CH1AMLY A 81 >LEU~A 71 62.09 42.61 28.96 62.23 43.34 26.89 62.16 42.98 27.93 3 0 8.14 -999 ? N MLY A 201 >ASP~A 72 61.09 40.13 33.65 60.10 38.94 32.31 60.59 39.54 32.98 2 0 8.33 -999 ? N MLY A 201 >GLU~A 73 65.89 43.38 36.48 67.80 42.72 36.03 66.84 43.05 36.25 2 0 5.62 -999 ? CH1BMLY A 81 >ASN~A 74 65.53 46.90 34.58 65.97 48.98 34.72 65.75 47.94 34.65 2 0 8.57 -999 ? NZ BMLY A 81 >PRO~A 75 60.67 47.27 31.56 62.89 47.33 31.25 61.78 47.30 31.40 3 0 8.38 -999 ? C MLY A 196 >GLU~A 76 65.82 52.91 30.97 65.39 54.68 32.04 65.60 53.79 31.51 2 0 7.07 -999 ? CD MLY A 196 >LEU~A 77 68.38 47.94 32.12 70.37 47.46 32.81 69.37 47.70 32.46 3 0 4.47 -999 ? CD MLY A 81 >ALA~A 78 66.90 46.18 28.28 65.61 45.31 28.32 66.25 45.74 28.30 2 0 5.89 -999 ? CB MLY A 81 >HIS~A 79 63.95 49.88 26.02 61.95 49.33 26.32 62.95 49.60 26.17 3 0 4.81 -999 ? CA MLY A 196 >GLN~A 80 69.99 52.28 28.08 69.79 52.84 30.16 69.89 52.56 29.12 2 0 6.04 -999 ? N MLY A 81 >PHE~A 82 69.56 43.37 25.33 70.69 42.04 27.47 70.13 42.71 26.40 3 0 3.63 -999 ? CB MLY A 81 >ALA^A 83 67.63 47.40 21.37 66.23 47.86 21.91 66.93 47.63 21.64 2 0 3.17 -999 ? N MLY A 84 >VAL^A 85 66.53 53.08 17.93 66.45 54.69 19.48 66.49 53.89 18.71 3 0 3.26 -999 ? C MLY A 84 >VAL^A 86 65.75 54.53 14.48 65.47 53.36 12.66 65.61 53.94 13.57 3 0 5.95 -999 ? C MLY A 84 >GLY^A 87 65.65 58.27 14.16 65.79 57.76 14.83 65.72 58.01 14.50 1 0 8.77 -999 ? C MLY A 84 >VAL^A 88 64.45 59.93 17.34 64.47 62.08 16.71 64.46 61.01 17.03 3 0 9.94 -999 ? NZ MLY A 196 >SER^A 89 61.26 57.78 17.95 60.94 55.56 16.85 61.10 56.67 17.40 2 0 7.38 -999 ? O MLY A 84 >ASN^A 90 59.01 56.41 21.94 59.17 58.44 22.52 59.09 57.43 22.23 2 0 4.34 -999 ? NZ MLY A 196 >TYR^A 91 58.06 52.54 18.09 55.34 53.02 18.05 56.70 52.78 18.07 3 0 6.63 -999 ? N MLY A 196 >ARG^A 92 64.11 51.99 22.49 63.65 55.08 22.52 63.88 53.53 22.50 2 0 4.37 -999 ? CD MLY A 196 >TYR^A 93 63.21 48.71 15.99 61.30 50.53 15.05 62.26 49.62 15.52 3 0 4.78 -999 ? O MLY A 84 >TYR^A 94 64.30 44.17 21.72 64.26 45.60 24.07 64.28 44.88 22.90 3 0 6.28 -999 ? N MLY A 84 >ILE^A 95 67.42 41.19 16.33 68.30 41.07 15.33 67.86 41.13 15.83 3 0 5.34 -999 ? CH1 MLY A 84 >ILE^A 96 65.83 37.56 20.82 64.69 37.75 21.54 65.26 37.65 21.18 3 0 11.26 -999 ? C MLY A 81 >GLN^A 97 70.61 34.17 18.69 72.28 34.04 17.30 71.44 34.11 18.00 2 0 6.41 -999 ? CL CL A 1 >GLY^A 98 67.51 31.01 20.83 67.22 30.87 20.08 67.37 30.94 20.46 1 0 8.75 -999 ? O MLY A 113 >VAL^A 99 65.94 27.60 21.05 67.17 25.79 20.89 66.55 26.70 20.97 3 0 7.21 -999 ? O MLY A 113 >GLY^A 100 62.34 27.20 22.10 62.59 26.59 21.60 62.46 26.90 21.85 1 0 3.36 -999 ? O MLY A 113 >GLU^A 101 58.92 22.42 23.87 58.85 21.34 25.68 58.88 21.88 24.78 2 0 4.48 -999 ? NZ MLY A 113 >ILE^A 102 56.29 23.83 19.23 56.05 23.92 17.75 56.17 23.88 18.49 3 0 7.52 -999 ? N MLY A 113 >VAL^A 103 53.70 24.84 23.10 53.77 26.00 24.97 53.73 25.42 24.03 3 0 5.19 -999 ? N MLY A 113 >GLU^A 104 48.57 26.44 20.45 47.17 27.73 21.42 47.87 27.08 20.93 2 0 4.48 -999 ? CE MLY A 106 >ILE^A 105 50.94 24.20 15.90 51.64 23.28 15.11 51.29 23.74 15.50 3 0 4.07 -999 ? N MLY A 106 >ASP^A 107 45.88 29.55 11.26 44.35 28.16 11.35 45.11 28.85 11.30 2 0 4.66 -999 ? C MLY A 106 >ASP^A 108 48.53 33.41 12.16 47.76 33.52 14.15 48.14 33.46 13.15 2 0 4.31 -999 ? CD MLY A 106 >GLY^A 109 52.31 31.06 14.03 51.74 30.53 14.18 52.03 30.80 14.10 1 0 4.37 -999 ? O MLY A 106 >ILE^A 110 54.87 28.10 16.61 55.95 27.57 15.87 55.41 27.84 16.24 3 0 6.02 -999 ? N MLY A 106 >LEU^A 111 52.54 29.61 21.62 50.99 31.09 21.99 51.77 30.35 21.81 3 0 5.07 -999 ? CE MLY A 106 >VAL^A 112 57.16 28.88 22.07 58.85 28.87 20.59 58.00 28.88 21.33 3 0 2.98 -999 ? N MLY A 113 >VAL^A 114 62.18 29.60 26.17 62.45 31.42 24.98 62.31 30.51 25.58 3 0 3.02 -999 ? C MLY A 113 >ARG^A 115 62.97 33.37 30.63 61.17 35.84 30.69 62.07 34.60 30.66 2 0 8.81 -999 ? N MLY A 119 >GLU^A 116 61.95 25.23 32.51 60.61 24.40 31.03 61.28 24.82 31.77 2 0 3.18 -999 ? NZ MLY A 113 >ASN^A 117 58.90 28.59 36.58 59.97 26.82 37.31 59.43 27.70 36.94 2 0 8.70 -999 ? NZ MLY A 113 >ARG^A 118 58.41 33.01 33.34 61.44 32.92 34.09 59.93 32.97 33.71 2 0 7.75 -999 ? N MLY A 119 >VAL^A 120 52.11 31.82 29.38 50.98 33.69 29.31 51.54 32.75 29.34 3 0 2.89 -999 ? C MLY A 119 >PRO^A 121 52.75 29.79 25.52 53.89 31.16 26.92 53.32 30.48 26.22 3 0 5.52 -999 ? N MLY A 113 >ASP^A 122 58.86 33.24 26.23 59.35 32.33 28.11 59.10 32.79 27.17 2 0 4.62 -999 ? CA MLY A 113 >LEU^A 123 58.42 33.86 21.65 60.35 34.96 21.89 59.39 34.41 21.77 3 0 6.71 -999 ? N MLY A 113 >PHE^A 124 52.16 34.53 18.57 50.41 34.02 16.47 51.28 34.27 17.52 3 0 4.74 -999 ? NZ MLY A 106 >LEU^A 125 57.42 32.52 16.32 59.42 32.63 17.24 58.42 32.58 16.78 3 0 8.61 -999 ? N MLY A 113 >SER^A 126 53.82 34.80 13.79 53.11 37.08 14.41 53.46 35.94 14.10 2 0 7.68 -999 ? CH1 MLY C 142 >ASN^A 127 52.64 34.72 9.10 50.60 34.31 9.40 51.62 34.52 9.25 2 0 3.79 -999 ? CH2 MLY A 164 >HIS^A 128 49.88 38.35 12.68 48.35 36.95 12.98 49.12 37.65 12.83 3 0 5.31 -999 ? NZ MLY C 51 >ILE^A 129 55.57 40.33 8.52 56.87 39.59 8.51 56.22 39.96 8.52 3 0 4.85 -999 ? N MLY A 164 >PHE^A 130 51.40 44.46 9.74 49.14 42.82 10.18 50.27 43.64 9.96 3 0 7.49 -999 ? O MLY C 142 >GLY^A 131 56.02 47.90 8.52 56.33 47.20 8.39 56.17 47.55 8.45 1 0 9.57 -999 ? N MLY A 161 >ASN^A 132 59.96 50.10 9.35 59.62 51.11 7.50 59.79 50.61 8.42 2 0 8.38 -999 ? C MLY A 142 >GLY^A 133 60.36 46.24 12.22 60.63 46.23 11.49 60.50 46.23 11.86 1 0 9.22 -999 ? CH2 MLY C 142 >ILE^A 134 62.27 42.89 9.02 61.92 41.70 8.51 62.09 42.29 8.76 3 0 8.10 -999 ? N MLY A 161 >VAL^A 135 64.73 46.66 8.57 63.62 47.67 6.90 64.18 47.16 7.74 3 0 6.21 -999 ? N MLY A 142 >ASN^A 136 63.70 49.49 12.35 63.05 51.05 11.06 63.38 50.27 11.71 2 0 6.91 -999 ? CA MLY A 142 >ALA^A 137 65.75 45.73 14.11 64.81 44.54 14.48 65.28 45.13 14.29 2 0 6.37 -999 ? CD MLY A 84 >THR^A 138 68.41 44.33 11.70 67.22 43.23 10.14 67.81 43.78 10.92 2 0 6.20 -999 ? CH1 MLY A 84 >GLY^A 139 69.71 47.60 10.21 69.52 46.93 9.82 69.61 47.27 10.02 1 0 5.20 -999 ? CH1 MLY A 84 >ILE^A 140 68.94 44.60 6.39 69.16 44.04 5.88 69.05 44.32 6.13 3 0 4.99 -999 ? NZ MLY A 51 >ALA^A 141 68.22 49.04 5.17 67.07 48.78 4.19 67.64 48.91 4.68 2 0 3.19 -999 ? N MLY A 142 >MET?A 143 65.91 55.58 4.79 63.48 57.30 3.63 64.70 56.44 4.21 2 0 5.54 -999 ? C MLY A 142 >GLU^A 144 71.17 56.70 5.24 73.04 57.50 5.84 72.11 57.10 5.54 2 0 5.09 -999 ? CG MLY A 142 >ASP^A 145 69.77 52.86 1.64 70.87 52.32 3.32 70.32 52.59 2.48 2 0 3.21 -999 ? CG MLY A 142 >PHE^A 146 65.65 53.48 -0.01 65.83 50.79 0.71 65.74 52.14 0.35 3 0 4.37 -999 ? O MLY A 142 >ARG^A 148 60.85 58.67 -5.72 58.58 57.15 -7.14 59.72 57.91 -6.43 2 0 6.08 -999 ? CL CL A 3 >ILE^A 149 59.57 58.56 1.77 59.23 59.32 2.93 59.40 58.94 2.35 3 0 -4.15 -999 ? CL CL A 3s >ILE^A 150 57.19 56.01 -2.35 56.78 55.31 -2.58 56.99 55.66 -2.47 3 0 -4.13 -999 ? CL CL A 3s >ASP^A 151 62.39 53.90 -2.98 62.10 54.85 -4.78 62.24 54.37 -3.88 2 0 6.93 -999 ? CL CL A 3 >PHE^A 152 62.68 53.13 3.65 63.37 52.08 6.16 63.03 52.60 4.90 3 0 4.39 -999 ? C MLY A 142 >ASN^A 153 57.14 52.72 2.04 57.34 54.27 3.49 57.24 53.50 2.76 2 0 7.32 -999 ? CL CL A 3 >LEU^A 154 57.69 49.88 -2.44 55.97 50.85 -3.35 56.83 50.36 -2.89 3 0 7.44 -999 ? N MLY A 42 >THR^A 155 61.10 47.68 -0.28 63.20 48.14 -0.78 62.15 47.91 -0.53 2 0 6.11 -999 ? N MLY A 42 >ALA^A 156 60.07 47.05 3.36 59.83 48.17 4.46 59.95 47.61 3.91 2 0 8.50 -999 ? N MLY A 161 >THR^A 157 56.78 45.56 2.08 54.95 46.48 1.51 55.86 46.02 1.80 2 0 6.62 -999 ? N MLY A 161 >GLU^A 158 58.64 44.22 -2.77 57.03 42.95 -3.33 57.83 43.58 -3.05 2 0 4.22 -999 ? CD MLY A 161 >LEU^A 159 62.17 42.86 2.92 63.89 41.91 3.93 63.03 42.39 3.42 3 0 6.38 -999 ? N MLY A 161 >ASN^A 160 57.08 42.37 5.18 57.86 43.82 6.49 57.47 43.09 5.84 2 0 5.18 -999 ? N MLY A 161 >ILE^A 162 61.15 37.68 1.22 62.36 37.70 0.38 61.76 37.69 0.80 3 0 4.48 -999 ? C MLY A 161 >VAL^A 163 59.84 36.51 5.30 61.01 37.50 6.93 60.43 37.01 6.11 3 0 3.19 -999 ? N MLY A 164 >GLU^A 165 54.64 34.61 1.15 54.47 35.64 -0.72 54.56 35.12 0.21 2 0 2.66 -999 ? NZ MLY A 161 >GLU^A 166 60.04 32.61 0.43 61.31 33.54 -0.96 60.67 33.07 -0.26 2 0 3.90 -999 ? CH2 MLY B 42 >VAL^A 167 60.29 31.64 6.53 61.82 32.77 7.65 61.06 32.21 7.09 3 0 5.75 -999 ? O MLY A 164 >VAL^A 168 57.02 31.59 8.52 56.16 33.06 9.95 56.59 32.33 9.23 3 0 4.01 -999 ? O MLY A 164 >ASN^A 169 53.52 30.84 5.14 52.25 32.47 5.86 52.88 31.65 5.50 2 0 2.88 -999 ? CH2 MLY A 164 >SER^A 170 56.93 27.69 4.80 59.12 27.13 3.97 58.03 27.41 4.38 2 0 6.09 -999 ? CB MLY A 173 >PHE^A 171 58.88 26.50 10.60 59.71 25.09 12.82 59.29 25.80 11.71 3 0 7.18 -999 ? N MLY A 173 >LEU^A 172 52.99 27.16 9.24 52.75 28.61 10.90 52.87 27.88 10.07 3 0 4.32 -999 ? N MLY A 173 >GLN^A 174 58.66 22.65 7.69 60.55 23.42 7.09 59.61 23.03 7.39 2 0 6.26 -999 ? C MLY A 173 >LEU^A 175 54.62 22.29 11.45 55.99 23.04 13.00 55.30 22.66 12.22 3 0 5.88 -999 ? N MLY A 173 >SER^A 176 51.78 19.91 8.87 50.56 21.96 8.29 51.17 20.94 8.58 2 0 3.77 -999 ? O MLY A 173 >GLY^A 178 55.42 15.92 9.85 55.79 16.59 9.64 55.61 16.26 9.75 1 0 2.46 -999 ? C MLY A 177 >ALA^A 179 58.57 18.03 10.45 58.95 19.33 9.71 58.76 18.68 10.08 2 0 5.49 -999 ? C MLY A 177 >GLY^A 180 57.61 18.69 14.07 56.90 18.69 13.59 57.26 18.69 13.83 1 0 7.42 -999 ? C MLY A 177 >SER^A 181 54.75 19.19 16.50 54.93 16.85 16.98 54.84 18.02 16.74 2 0 9.41 -999 ? C MLY A 177 >VAL^A 182 53.87 20.52 19.99 52.04 21.08 21.19 52.95 20.80 20.59 3 0 8.89 -999 ? N MLY A 106 >GLY^A 183 56.88 19.59 22.15 57.01 19.94 21.43 56.95 19.76 21.79 1 0 8.41 -999 ? NZ MLY A 113 >SER^A 184 59.46 19.92 19.31 58.71 18.59 17.37 59.08 19.25 18.34 2 0 10.77 -999 ? C MLY A 177 >LEU^A 185 63.76 21.75 20.40 63.86 21.54 22.60 63.81 21.65 21.50 3 0 7.57 -999 ? O MLY A 113 >VAL^A 186 62.96 25.11 17.23 61.22 25.80 16.06 62.09 25.46 16.64 3 0 8.71 -999 ? O MLY A 113 >PHE^A 188 63.68 31.57 18.00 63.83 32.18 20.75 63.75 31.87 19.38 3 0 7.72 -999 ? O MLY A 113 >ILE^A 189 67.22 34.70 14.13 68.59 35.11 13.76 67.91 34.90 13.94 3 0 6.25 -999 ? CL CL A 1 >ALA^A 190 63.28 36.84 15.63 62.13 36.16 16.41 62.70 36.50 16.02 2 0 11.83 -999 ? N MLY A 113 >VAL^A 191 62.62 40.62 15.83 62.95 41.19 13.73 62.78 40.90 14.78 3 0 9.40 -999 ? CH1 MLY A 84 >PHE^A 192 60.55 41.60 20.29 62.14 41.50 22.58 61.35 41.55 21.44 3 0 8.86 -999 ? O MLY A 201 >THR^A 193 59.41 46.19 18.65 59.19 47.52 16.96 59.30 46.86 17.80 2 0 6.10 -999 ? CH2 MLY C 142 >LEU^A 194 59.29 47.30 23.27 59.00 45.30 24.10 59.14 46.30 23.69 3 0 6.17 -999 ? N MLY A 196 >LEU^A 195 55.90 51.62 22.75 55.15 53.55 22.11 55.53 52.59 22.43 3 0 3.87 -999 ? N MLY A 196 >ASP^A 197 57.12 54.29 29.07 58.81 55.37 29.69 57.97 54.83 29.38 2 0 3.77 -999 ? CG MLY A 196 >GLU^A 198 53.11 50.27 25.75 52.44 49.52 23.85 52.77 49.90 24.80 2 0 6.54 -999 ? CH2 MLY C 142 >ILE^A 200 57.20 43.44 29.26 57.93 43.79 28.97 57.57 43.62 29.11 3 0 3.84 -999 ? N MLY A 201 >TYR^A 202 55.58 37.49 28.66 58.17 38.36 29.34 56.87 37.92 29.00 3 0 4.59 -999 ? C MLY A 201 >PRO^A 203 51.73 34.64 24.40 52.87 36.40 25.28 52.30 35.52 24.84 3 0 5.40 -999 ? O MLY A 201 >ILE^A 204 57.22 39.04 23.37 58.25 39.90 23.84 57.74 39.47 23.61 3 0 4.69 -999 ? O MLY A 201 >GLU^A 205 53.30 39.13 17.33 51.30 39.55 16.70 52.30 39.34 17.01 2 0 4.86 -999 ? CH1 MLY C 142 >ALA^A 206 57.95 38.44 17.31 59.03 37.72 18.16 58.49 38.08 17.74 2 0 8.64 -999 ? CH1 MLY C 142 >ILE^A 207 58.63 39.19 12.57 57.41 38.84 12.04 58.02 39.02 12.31 3 0 7.39 -999 ? N MLY A 164 >PRO^A 208 58.80 33.80 12.92 60.29 35.51 12.99 59.55 34.66 12.96 3 0 8.04 -999 ? N MLY A 164 >LEU^A 209 64.80 36.64 10.61 64.39 38.77 10.53 64.60 37.71 10.57 3 0 8.97 -999 ? N MLY A 164 >TYR^A 210 67.18 30.71 11.20 68.41 28.26 11.18 67.79 29.49 11.19 3 0 4.15 -999 ? CL CL A 1 >LEU^A 211 61.59 28.99 11.73 60.04 29.55 13.03 60.81 29.27 12.38 3 0 9.54 -999 ? O MLY A 164 >ILE^A 213 62.57 21.02 13.58 61.65 20.83 13.47 62.11 20.92 13.53 3 0 10.45 -999 ? C MLY A 177 >GLN^A 214 67.96 21.88 18.13 69.27 23.45 18.72 68.62 22.66 18.42 2 0 9.89 -999 ? CL CL A 1 >GLY^B 38 74.71 24.28 2.48 74.47 25.03 2.54 74.59 24.66 2.51 1 0 2.47 -999 ? C MLY B 37 >PHE^B 39 75.05 25.40 -3.65 74.79 26.76 -6.04 74.92 26.08 -4.85 3 0 6.69 -999 ? N MLY B 42 >ASP^B 40 71.17 28.56 -1.33 69.21 29.26 -1.46 70.19 28.91 -1.39 2 0 4.30 -999 ? N MLY B 42 >PRO^B 41 69.91 24.71 -5.35 70.75 26.80 -5.23 70.33 25.75 -5.29 3 0 2.90 -999 ? N MLY B 42 >ARG^B 43 71.53 33.31 -1.51 73.49 34.96 0.17 72.51 34.14 -0.67 2 0 5.05 -999 ? N MLY A 51 >TYR^B 44 74.61 30.40 -7.43 77.15 30.76 -8.46 75.88 30.58 -7.95 3 0 7.79 -999 ? O MLY B 142 >ALA^B 45 69.98 31.33 -9.77 68.87 30.24 -10.05 69.43 30.78 -9.91 2 0 3.76 -999 ? O MLY B 42 >ARG^B 46 65.77 36.38 -8.13 63.02 35.68 -9.34 64.39 36.03 -8.74 2 0 4.68 -999 ? NZ MLY A 42 >GLU^B 47 72.34 36.09 -5.91 73.83 35.42 -4.65 73.09 35.76 -5.28 2 0 7.52 -999 ? O MLY B 42 >LEU^B 48 72.65 33.60 -12.15 74.50 32.48 -11.93 73.57 33.04 -12.04 3 0 5.81 -999 ? CD MLY B 51 >TRP^B 49 65.77 37.33 -12.72 65.66 37.07 -16.62 65.71 37.20 -14.67 3 0 7.22 -999 ? N MLY B 51 >PHE^B 50 68.93 39.99 -9.23 66.76 39.55 -7.50 67.85 39.77 -8.36 3 0 5.90 -999 ? N MLY B 51 >LEU^B 52 71.09 37.56 -16.78 71.23 36.67 -18.76 71.16 37.12 -17.77 3 0 4.54 -999 ? C MLY B 51 >GLN^B 53 66.96 41.40 -14.52 66.16 42.04 -12.59 66.56 41.72 -13.55 2 0 6.41 -999 ? N MLY B 51 >ASP^B 54 72.88 44.34 -14.69 72.00 44.76 -12.78 72.44 44.55 -13.73 2 0 5.01 -999 ? CA MLY B 51 >MET?B 55 73.65 42.90 -18.86 75.77 39.40 -18.18 74.71 41.15 -18.52 2 0 3.76 -999 ? O MLY B 51 >MET?B 56 70.47 43.13 -20.94 67.80 39.87 -20.82 69.14 41.50 -20.88 2 0 7.83 -999 ? O MLY B 51 >ASN^B 57 69.68 47.21 -18.44 67.82 46.48 -17.64 68.75 46.85 -18.04 2 0 8.31 -999 ? O MLY B 51 >GLU^B 58 75.47 47.82 -19.46 74.13 49.24 -18.57 74.80 48.53 -19.01 2 0 9.01 -999 ? O MLY B 51 >GLY^B 59 72.94 45.75 -24.42 73.20 45.27 -23.75 73.07 45.51 -24.09 1 0 10.20 -999 ? O MLY B 51 >LEU^B 60 72.79 41.22 -23.75 73.91 39.56 -22.94 73.35 40.39 -23.35 3 0 6.01 -999 ? CH2 MLY B 84 >GLY^B 61 72.68 39.94 -28.17 73.18 40.62 -28.24 72.93 40.28 -28.21 1 0 7.02 -999 ? CH2 MLY B 84 >TYR^B 62 76.01 39.19 -32.08 78.71 39.06 -31.24 77.36 39.13 -31.66 3 0 4.53 -999 ? O MLY B 81 >ASP^B 63 71.46 42.39 -35.47 69.78 42.65 -36.65 70.62 42.52 -36.06 2 0 11.06 -999 ? O MLY B 113 >ALA^B 64 68.72 38.56 -35.07 67.26 38.52 -34.59 67.99 38.54 -34.83 2 0 8.13 -999 ? C MLY B 113 >VAL^B 65 68.43 39.21 -38.86 67.31 40.61 -40.16 67.87 39.91 -39.51 3 0 8.50 -999 ? C MLY B 113 >GLU^B 66 74.50 40.47 -39.36 75.95 41.59 -38.25 75.23 41.03 -38.81 2 0 5.06 -999 ? CE MLY B 81 >VAL^B 67 72.86 36.17 -37.36 73.07 35.67 -35.29 72.97 35.92 -36.33 3 0 7.74 -999 ? C MLY B 81 >LEU^B 68 68.57 34.39 -39.00 67.47 33.68 -37.22 68.02 34.03 -38.11 3 0 8.96 -999 ? O MLY B 201 >ASN^B 69 71.19 36.85 -43.16 69.26 37.76 -43.55 70.23 37.30 -43.36 2 0 11.07 -999 ? C MLY B 113 >THR^B 70 74.76 34.38 -41.82 76.36 35.55 -40.94 75.56 34.97 -41.38 2 0 5.21 -999 ? CD MLY B 81 >LEU^B 71 72.58 30.66 -39.47 72.99 30.21 -37.40 72.78 30.44 -38.43 3 0 8.26 -999 ? N MLY B 201 >ASP^B 72 70.62 31.36 -44.40 68.84 31.21 -43.25 69.73 31.29 -43.83 2 0 8.08 -999 ? N MLY B 201 >ASN^B 74 78.77 31.02 -44.40 80.80 30.31 -44.04 79.78 30.67 -44.22 2 0 9.04 -999 ? CD MLY B 81 >PRO^B 75 75.84 26.72 -41.93 77.08 28.47 -41.32 76.46 27.59 -41.63 3 0 8.58 -999 ? CA MLY B 196 >GLU^B 76 81.63 25.72 -40.25 81.70 24.99 -38.22 81.66 25.35 -39.24 2 0 3.52 -999 ? NZ MLY B 196 >LEU^B 77 80.93 32.50 -41.58 81.81 34.47 -42.03 81.37 33.49 -41.80 3 0 5.20 -999 ? CD MLY B 81 >ALA^B 78 78.13 32.35 -38.03 76.71 31.84 -38.30 77.42 32.10 -38.17 2 0 5.89 -999 ? CB MLY B 81 >HIS^B 79 78.86 27.70 -35.85 77.17 26.54 -36.30 78.01 27.12 -36.07 3 0 5.09 -999 ? CA MLY B 196 >GLN^B 80 84.43 30.50 -36.95 85.44 30.30 -38.85 84.93 30.40 -37.90 2 0 6.15 -999 ? N MLY B 81 >PHE^B 82 77.08 36.29 -35.13 77.08 38.13 -37.24 77.08 37.21 -36.18 3 0 3.90 -999 ? CB MLY B 81 >ALA^B 83 78.57 32.02 -31.04 78.33 30.67 -31.70 78.45 31.34 -31.37 2 0 3.14 -999 ? N MLY B 84 >VAL^B 85 81.87 27.65 -27.10 83.59 27.64 -28.45 82.73 27.64 -27.77 3 0 3.00 -999 ? C MLY B 84 >VAL^B 86 82.09 25.97 -23.68 80.45 26.17 -22.19 81.27 26.07 -22.94 3 0 5.97 -999 ? C MLY B 84 >GLY^B 87 84.85 23.40 -23.17 84.68 23.85 -23.87 84.77 23.63 -23.52 1 0 8.83 -999 ? C MLY B 84 >VAL^B 88 85.61 21.40 -26.29 87.37 20.19 -25.64 86.49 20.80 -25.97 3 0 10.50 -999 ? CD MLY B 196 >SER^B 89 81.99 20.48 -27.20 80.14 21.82 -26.48 81.07 21.15 -26.84 2 0 7.17 -999 ? O MLY B 84 >ASN^B 90 80.10 19.63 -31.54 81.77 18.54 -32.18 80.93 19.08 -31.86 2 0 4.77 -999 ? CD MLY B 196 >TYR^B 91 76.30 21.61 -27.71 74.94 19.20 -27.36 75.62 20.41 -27.54 3 0 5.41 -999 ? CL CL B 2 >ARG^B 92 80.10 26.61 -32.00 82.23 24.33 -31.78 81.16 25.47 -31.89 2 0 4.24 -999 ? CD MLY B 196 >TYR^B 93 76.10 27.57 -26.09 76.49 24.98 -25.16 76.30 26.27 -25.63 3 0 4.70 -999 ? O MLY B 84 >TYR^B 94 73.97 31.43 -32.03 75.56 30.60 -34.17 74.76 31.01 -33.10 3 0 6.26 -999 ? N MLY B 84 >ILE^B 95 72.75 36.08 -26.89 73.07 36.56 -25.60 72.91 36.32 -26.25 3 0 5.29 -999 ? CH2 MLY B 84 >ILE^B 96 69.55 36.59 -31.67 69.11 35.51 -32.44 69.33 36.05 -32.05 3 0 11.24 -999 ? C MLY B 113 >GLN^B 97 69.69 42.38 -29.73 69.51 44.32 -28.88 69.60 43.35 -29.31 2 0 12.03 -999 ? CH2 MLY B 84 >GLY^B 98 65.63 42.13 -32.36 65.24 42.00 -31.66 65.43 42.06 -32.01 1 0 8.55 -999 ? O MLY B 113 >VAL^B 99 62.05 43.02 -33.06 61.41 45.12 -32.92 61.73 44.07 -32.99 3 0 7.12 -999 ? O MLY B 113 >GLY^B 100 59.69 40.40 -34.39 59.31 40.98 -33.96 59.50 40.69 -34.18 1 0 3.25 -999 ? O MLY B 113 >GLU^B 101 54.21 40.69 -37.10 53.59 41.76 -38.84 53.90 41.22 -37.97 2 0 3.60 -999 ? CH2 MLY B 113 >ILE^B 102 52.87 37.97 -32.53 52.50 37.79 -31.13 52.68 37.88 -31.83 3 0 7.49 -999 ? N MLY B 113 >VAL^B 103 52.56 35.28 -36.42 53.77 34.60 -38.17 53.16 34.94 -37.30 3 0 5.19 -999 ? N MLY B 113 >GLU^B 104 50.25 30.29 -34.18 50.65 28.37 -35.03 50.45 29.33 -34.60 2 0 4.30 -999 ? CE MLY B 106 >ILE^B 105 49.28 33.58 -29.62 48.99 34.77 -28.95 49.13 34.18 -29.29 3 0 4.06 -999 ? N MLY B 106 >ASP^B 107 49.55 26.35 -24.85 47.50 26.02 -25.24 48.52 26.19 -25.04 2 0 4.66 -999 ? C MLY B 106 >ASP^B 108 54.18 25.94 -25.07 53.92 25.27 -27.15 54.05 25.60 -26.11 2 0 4.06 -999 ? CD MLY B 106 >GLY^B 109 55.12 30.37 -26.78 54.37 30.27 -27.04 54.75 30.32 -26.91 1 0 4.40 -999 ? O MLY B 106 >ILE^B 110 54.88 34.32 -29.54 54.98 35.54 -28.74 54.93 34.93 -29.14 3 0 6.17 -999 ? N MLY B 106 >LEU^B 111 55.29 31.30 -34.42 55.73 29.25 -34.97 55.51 30.28 -34.70 3 0 5.37 -999 ? CE MLY B 106 >VAL^B 112 57.67 35.35 -34.58 58.57 36.65 -33.03 58.12 36.00 -33.81 3 0 2.96 -999 ? N MLY B 113 >VAL^B 114 62.06 38.71 -38.19 63.57 37.86 -36.74 62.82 38.28 -37.47 3 0 3.05 -999 ? C MLY B 113 >ARG^B 115 65.84 36.81 -42.13 66.62 33.84 -41.91 66.23 35.33 -42.02 2 0 8.83 -999 ? N MLY B 119 >GLU^B 116 59.34 41.16 -44.91 57.50 40.65 -43.98 58.42 40.91 -44.45 2 0 3.14 -999 ? NZ MLY B 113 >ASN^B 117 60.10 36.54 -48.88 60.16 35.10 -50.49 60.13 35.82 -49.69 2 0 6.59 -999 ? N MLY B 119 >ARG^B 118 62.96 33.64 -45.18 65.02 35.90 -45.73 63.99 34.77 -45.46 2 0 7.74 -999 ? N MLY B 119 >VAL^B 120 57.79 29.43 -41.87 58.62 27.34 -41.56 58.20 28.38 -41.72 3 0 2.93 -999 ? C MLY B 119 >PRO^B 121 56.15 31.29 -38.31 58.07 31.32 -39.41 57.11 31.30 -38.86 3 0 5.50 -999 ? CB MLY B 113 >ASP^B 122 62.69 33.83 -38.09 62.51 34.72 -40.00 62.60 34.28 -39.04 2 0 4.54 -999 ? CA MLY B 113 >LEU^B 123 62.23 33.09 -33.49 64.31 33.77 -33.49 63.27 33.43 -33.49 3 0 6.76 -999 ? N MLY B 113 >PHE^B 124 58.19 27.99 -30.90 56.34 27.06 -29.06 57.27 27.52 -29.98 3 0 4.89 -999 ? CD MLY B 106 >LEU^B 125 59.90 33.35 -28.45 61.40 34.66 -29.38 60.65 34.00 -28.91 3 0 8.56 -999 ? N MLY B 113 >SER^B 126 58.88 29.27 -25.98 60.01 27.11 -26.20 59.44 28.19 -26.09 2 0 8.42 -999 ? CG MLY B 164 >ASN^B 127 57.24 28.47 -21.56 55.58 27.10 -21.99 56.41 27.79 -21.77 2 0 5.13 -999 ? CG MLY B 164 >HIS^B 128 61.03 23.00 -24.62 62.15 21.25 -24.93 61.59 22.12 -24.78 3 0 9.37 -999 ? CD MLY B 164 >ILE^B 129 63.34 27.33 -20.27 63.07 28.40 -20.07 63.21 27.86 -20.17 3 0 4.56 -999 ? CB MLY B 164 >PHE^B 130 63.95 21.41 -21.13 61.60 20.64 -19.83 62.77 21.03 -20.48 3 0 7.87 -999 ? CD MLY B 164 >GLY^B 131 69.57 22.55 -21.31 69.16 23.10 -20.83 69.36 22.82 -21.07 1 0 4.31 -999 ? CL CL B 2 >ASN^B 132 73.51 24.19 -19.54 73.13 22.55 -18.23 73.32 23.37 -18.89 2 0 -4.93 -999 ? CL CL B 2s >GLY^B 133 71.88 27.33 -22.93 71.85 27.50 -22.18 71.87 27.42 -22.56 1 0 4.87 -999 ? CL CL B 2 >ILE^B 134 70.27 30.69 -19.66 69.12 31.28 -19.10 69.69 30.98 -19.38 3 0 8.45 -999 ? N MLY B 161 >VAL^B 135 74.46 30.03 -18.77 75.08 29.16 -16.86 74.77 29.60 -17.81 3 0 5.79 -999 ? N MLY B 142 >ASN^B 136 76.43 27.46 -22.35 77.00 25.88 -21.07 76.72 26.67 -21.71 2 0 5.17 -999 ? CL CL B 2 >ALA^B 137 75.41 31.55 -24.15 74.04 31.73 -24.75 74.72 31.64 -24.45 2 0 5.97 -999 ? CD MLY B 84 >THR^B 138 75.86 34.37 -21.64 74.07 34.32 -20.45 74.97 34.34 -21.05 2 0 6.10 -999 ? NZ MLY B 84 >GLY^B 139 78.84 33.07 -19.64 78.15 33.38 -19.36 78.50 33.23 -19.50 1 0 4.75 -999 ? CH1 MLY B 84 >ILE^B 140 75.75 34.65 -16.12 74.40 34.92 -16.51 75.08 34.78 -16.32 3 0 5.33 -999 ? CB MLY B 51 >ALA^B 141 78.10 30.80 -14.67 76.96 30.18 -13.91 77.53 30.49 -14.29 2 0 3.16 -999 ? N MLY B 142 >MET?B 143 80.81 24.40 -14.01 79.74 21.62 -12.93 80.27 23.01 -13.47 2 0 5.45 -999 ? C MLY B 142 >GLU^B 144 85.86 25.45 -14.34 84.54 24.44 -15.71 85.20 24.95 -15.03 2 0 4.75 -999 ? CB MLY B 142 >ASP^B 145 81.07 28.95 -10.78 81.91 30.26 -12.25 81.49 29.61 -11.52 2 0 3.49 -999 ? CG MLY B 142 >PHE^B 146 78.27 25.39 -9.74 76.60 27.38 -10.69 77.44 26.38 -10.22 3 0 4.29 -999 ? O MLY B 142 >ARG^B 148 77.75 18.44 -3.49 75.83 19.84 -1.50 76.79 19.14 -2.50 2 0 8.31 -999 ? O MLY B 37 >ILE^B 149 78.04 17.51 -11.19 78.54 16.72 -12.28 78.29 17.11 -11.73 3 0 10.29 -999 ? C MLY B 142 >ILE^B 150 73.88 17.75 -7.68 73.12 17.36 -6.57 73.50 17.55 -7.12 3 0 11.70 -999 ? N MLY B 42 >ASP^B 151 76.00 22.94 -6.88 76.31 22.14 -4.94 76.15 22.54 -5.91 2 0 9.51 -999 ? O MLY B 37 >PHE^B 152 76.35 23.25 -13.60 76.29 24.16 -16.25 76.32 23.70 -14.93 3 0 5.20 -999 ? C MLY B 142 >ASN^B 153 72.21 19.90 -12.44 73.54 18.89 -13.79 72.88 19.39 -13.12 2 0 10.11 -999 ? CL CL B 2 >LEU^B 154 70.03 22.25 -8.24 69.34 20.50 -6.97 69.68 21.38 -7.60 3 0 7.07 -999 ? N MLY B 42 >THR^B 155 71.00 26.25 -10.38 72.65 27.47 -9.77 71.83 26.86 -10.07 2 0 5.91 -999 ? N MLY B 42 >ALA^B 156 70.43 25.81 -14.07 71.01 24.62 -14.86 70.72 25.21 -14.46 2 0 8.27 -999 ? N MLY B 161 >THR^B 157 67.00 24.44 -13.09 66.19 22.42 -12.60 66.60 23.43 -12.85 2 0 6.51 -999 ? N MLY B 161 >GLU^B 158 66.44 26.56 -8.47 64.33 26.31 -8.16 65.38 26.44 -8.32 2 0 4.31 -999 ? CD MLY B 161 >LEU^B 159 68.73 30.00 -13.91 69.58 31.74 -14.88 69.16 30.87 -14.40 3 0 6.31 -999 ? N MLY B 161 >ASN^B 160 65.45 26.84 -16.75 67.24 26.58 -18.00 66.34 26.71 -17.38 2 0 5.39 -999 ? N MLY B 161 >ILE^B 162 63.89 32.84 -13.02 64.66 33.79 -12.24 64.27 33.31 -12.63 3 0 4.41 -999 ? C MLY B 161 >VAL^B 163 62.69 32.67 -17.15 64.30 32.77 -18.68 63.50 32.72 -17.91 3 0 3.08 -999 ? N MLY B 164 >GLU^B 165 57.47 30.07 -13.53 57.78 29.47 -11.50 57.63 29.77 -12.52 2 0 2.98 -999 ? CE MLY B 161 >GLU^B 166 59.34 35.29 -12.66 60.77 35.72 -11.17 60.05 35.51 -11.91 2 0 3.81 -999 ? NZ MLY A 42 >VAL^B 167 59.52 36.15 -18.71 61.52 36.61 -19.55 60.52 36.38 -19.13 3 0 5.77 -999 ? N MLY B 164 >VAL^B 168 57.59 33.74 -20.99 58.37 32.17 -22.29 57.98 32.95 -21.64 3 0 3.99 -999 ? O MLY B 164 >ASN^B 169 54.40 31.64 -17.96 54.87 29.67 -18.52 54.63 30.66 -18.24 2 0 3.38 -999 ? O MLY B 164 >SER^B 170 53.99 36.12 -17.75 54.87 38.11 -16.71 54.43 37.11 -17.23 2 0 5.93 -999 ? CB MLY B 173 >PHE^B 171 55.20 38.27 -23.54 54.84 39.65 -25.95 55.02 38.96 -24.74 3 0 7.01 -999 ? N MLY B 173 >LEU^B 172 51.88 33.47 -22.63 52.95 32.24 -24.07 52.41 32.86 -23.35 3 0 4.27 -999 ? N MLY B 173 >GLN^B 174 51.24 40.83 -19.21 53.38 40.94 -19.12 52.31 40.88 -19.17 2 0 5.87 -999 ? C MLY B 173 >LEU^B 175 49.44 37.84 -25.24 51.01 38.20 -26.66 50.23 38.02 -25.95 3 0 5.88 -999 ? N MLY B 173 >SER^B 176 45.53 37.09 -23.29 45.73 35.87 -21.12 45.63 36.48 -22.20 2 0 2.69 -999 ? O MLY B 173 >GLY^B 178 44.90 42.40 -24.41 45.60 42.27 -24.07 45.25 42.33 -24.24 1 0 2.44 -999 ? C MLY B 177 >ALA^B 179 48.61 43.48 -24.40 49.71 42.82 -23.60 49.16 43.15 -24.00 2 0 5.55 -999 ? C MLY B 177 >GLY^B 180 49.02 42.38 -28.00 48.49 41.84 -27.60 48.75 42.11 -27.80 1 0 7.41 -999 ? C MLY B 177 >SER^B 181 48.02 39.81 -30.60 46.41 41.38 -31.53 47.21 40.60 -31.07 2 0 9.53 -999 ? C MLY B 177 >VAL^B 182 49.04 38.30 -33.97 48.44 36.61 -35.26 48.74 37.46 -34.62 3 0 9.10 -999 ? N MLY B 106 >GLY^B 183 50.59 41.20 -35.89 50.83 41.07 -35.14 50.71 41.13 -35.51 1 0 7.36 -999 ? CE MLY B 113 >SER^B 184 51.99 42.94 -32.79 50.30 43.02 -31.04 51.15 42.98 -31.92 2 0 10.69 -999 ? C MLY B 177 >LEU^B 185 56.23 45.09 -33.30 56.29 45.48 -35.43 56.26 45.28 -34.37 3 0 7.73 -999 ? O MLY B 113 >VAL^B 186 57.81 42.37 -29.81 56.91 40.65 -28.72 57.36 41.51 -29.27 3 0 8.65 -999 ? O MLY B 113 >ARG^B 187 62.50 46.94 -28.60 63.91 47.59 -25.91 63.20 47.26 -27.26 2 0 15.00 -999 ? O MLY B 113 >PHE^B 188 63.24 38.77 -29.78 64.28 38.49 -32.35 63.76 38.63 -31.06 3 0 7.55 -999 ? O MLY B 113 >ILE^B 189 67.35 39.45 -25.22 68.24 40.25 -24.63 67.80 39.85 -24.93 3 0 10.61 -999 ? CH2 MLY B 84 >ALA^B 190 66.74 35.12 -26.92 65.72 34.74 -28.03 66.23 34.93 -27.47 2 0 11.68 -999 ? N MLY B 113 >VAL^B 191 69.23 32.24 -26.67 70.65 31.91 -24.95 69.94 32.07 -25.81 3 0 9.38 -999 ? CH2 MLY B 84 >PHE^B 192 69.40 29.99 -31.23 70.52 31.42 -33.36 69.96 30.71 -32.29 3 0 8.87 -999 ? O MLY B 201 >THR^B 193 71.93 26.25 -29.15 72.65 25.09 -27.39 72.29 25.67 -28.27 2 0 4.92 -999 ? CL CL B 2 >LEU^B 194 73.40 25.53 -33.61 72.01 26.51 -34.93 72.70 26.02 -34.27 3 0 6.14 -999 ? N MLY B 196 >LEU^B 195 74.54 20.11 -32.82 75.43 18.29 -31.96 74.99 19.20 -32.39 3 0 3.84 -999 ? N MLY B 196 >ASP^B 197 78.17 19.28 -38.69 80.18 19.75 -39.19 79.18 19.52 -38.94 2 0 3.99 -999 ? C MLY B 196 >GLU^B 198 72.09 21.59 -36.26 71.01 21.33 -34.45 71.55 21.46 -35.35 2 0 6.23 -999 ? N MLY B 196 >GLU^B 199 70.05 21.69 -42.99 68.36 20.87 -43.95 69.21 21.28 -43.47 2 0 4.67 -999 ? CD MLY B 201 >ILE^B 200 69.91 26.36 -40.29 70.46 26.97 -39.12 70.18 26.67 -39.71 3 0 3.76 -999 ? N MLY B 201 >TYR^B 202 64.30 28.66 -40.24 66.65 30.17 -40.57 65.48 29.42 -40.41 3 0 4.50 -999 ? C MLY B 201 >PRO^B 203 59.08 27.56 -36.80 61.28 27.36 -37.34 60.18 27.46 -37.07 3 0 5.41 -999 ? O MLY B 201 >ILE^B 204 65.75 28.98 -34.72 67.11 29.22 -34.93 66.43 29.10 -34.83 3 0 4.74 -999 ? O MLY B 201 >GLU^B 205 61.98 26.18 -29.23 60.92 24.40 -28.69 61.45 25.29 -28.96 2 0 8.28 -999 ? NZ MLY B 106 >ALA^B 206 64.82 29.93 -28.71 65.21 31.22 -29.44 65.02 30.58 -29.08 2 0 10.02 -999 ? O MLY B 201 >ILE^B 207 65.64 30.20 -23.92 66.17 29.49 -22.84 65.91 29.84 -23.38 3 0 7.73 -999 ? N MLY B 164 >PRO^B 208 61.20 33.37 -24.75 63.46 33.57 -24.56 62.33 33.47 -24.65 3 0 7.77 -999 ? N MLY B 164 >LEU^B 209 66.75 36.41 -21.79 68.23 34.86 -21.50 67.49 35.64 -21.64 3 0 9.03 -999 ? N MLY B 164 >TYR^B 210 63.80 42.01 -22.84 62.69 44.54 -22.79 63.24 43.27 -22.82 3 0 12.82 -999 ? O MLY B 51 >LEU^B 211 59.06 38.79 -24.03 58.97 36.98 -25.14 59.01 37.88 -24.58 3 0 9.33 -999 ? O MLY B 164 >GLU^B 212 58.40 45.72 -23.57 59.61 47.54 -23.63 59.01 46.63 -23.60 2 0 15.21 -999 ? C MLY B 173 >ILE^B 213 53.87 44.65 -26.73 53.09 44.08 -27.00 53.48 44.37 -26.86 3 0 10.51 -999 ? C MLY B 177 >GLN^B 214 58.73 48.65 -30.22 60.01 48.64 -31.95 59.37 48.65 -31.08 2 0 11.16 -999 ? O MLY B 113 >GLY^C 38 44.73 52.08 -2.07 44.32 51.36 -2.11 44.53 51.72 -2.09 1 0 10.71 -999 ? N MLY C 42 >PHE^C 39 44.28 50.93 4.09 43.45 49.57 6.38 43.87 50.25 5.23 3 0 6.81 -999 ? N MLY C 42 >ASP^C 40 40.00 48.76 1.19 37.91 48.61 0.84 38.95 48.68 1.02 2 0 4.45 -999 ? N MLY C 42 >PRO^C 41 39.39 52.82 5.13 39.47 50.56 5.04 39.43 51.69 5.08 3 0 3.03 -999 ? N MLY C 42 >ARG^C 43 39.24 43.85 1.25 40.87 41.69 -0.22 40.06 42.77 0.51 2 0 5.10 -999 ? N MLY D 51 >TYR^C 44 42.18 46.32 7.53 44.48 45.44 8.86 43.33 45.88 8.19 3 0 8.01 -999 ? N MLY C 42 >ALA^C 45 37.20 46.32 9.32 36.33 47.56 9.36 36.76 46.94 9.34 2 0 3.62 -999 ? O MLY C 42 >ARG^C 46 32.30 42.17 6.96 29.71 43.62 7.65 31.00 42.89 7.30 2 0 5.24 -999 ? CE MLY D 42 >GLU^C 47 38.97 40.98 5.74 40.72 41.12 4.57 39.85 41.05 5.16 2 0 7.79 -999 ? N MLY D 51 >LEU^C 48 39.19 43.46 12.11 41.22 44.21 12.30 40.20 43.84 12.21 3 0 5.76 -999 ? CD MLY C 51 >TRP^C 49 31.58 41.29 11.52 30.86 41.55 15.37 31.22 41.42 13.44 3 0 7.29 -999 ? N MLY C 51 >PHE^C 50 34.55 38.05 8.60 32.72 38.87 6.67 33.64 38.46 7.64 3 0 5.94 -999 ? N MLY C 51 >LEU^C 52 36.07 40.17 16.26 36.12 41.36 18.11 36.10 40.76 17.18 3 0 4.61 -999 ? C MLY C 51 >GLN^C 53 31.99 37.78 14.15 30.43 37.68 12.73 31.21 37.73 13.44 2 0 6.99 -999 ? N MLY C 51 >ASP^C 54 37.00 33.13 14.54 36.33 32.89 12.56 36.66 33.01 13.55 2 0 4.87 -999 ? CA MLY C 51 >MET?C 55 37.51 34.47 18.78 40.24 37.75 18.11 38.87 36.11 18.44 2 0 3.66 -999 ? O MLY C 51 >MET?C 56 34.10 34.90 20.43 32.55 38.95 20.02 33.32 36.92 20.22 2 0 7.57 -999 ? O MLY C 51 >ASN^C 57 33.03 30.91 17.76 31.42 31.72 16.58 32.22 31.32 17.17 2 0 8.26 -999 ? O MLY C 51 >GLY^C 59 35.63 31.80 24.13 36.03 32.25 23.47 35.83 32.03 23.80 1 0 10.17 -999 ? O MLY C 51 >LEU^C 60 36.35 36.33 23.38 37.70 37.96 22.86 37.03 37.14 23.12 3 0 7.78 -999 ? O MLY C 51 >GLY^C 61 35.74 37.70 27.67 36.12 36.95 27.80 35.93 37.33 27.74 1 0 9.36 -999 ? NZ MLY C 84 >TYR^C 62 38.49 37.86 31.96 41.16 37.51 31.37 39.82 37.69 31.67 3 0 4.72 -999 ? O MLY C 81 >ASP^C 63 33.20 35.25 34.67 31.36 35.16 35.66 32.28 35.20 35.16 2 0 10.77 -999 ? NZ MLY C 81 >ALA^C 64 31.17 39.44 34.10 29.78 39.70 33.45 30.47 39.57 33.77 2 0 8.23 -999 ? C MLY C 113 >VAL^C 65 30.26 38.71 37.76 28.61 37.57 38.78 29.44 38.14 38.27 3 0 8.59 -999 ? C MLY C 113 >GLU^C 66 36.19 36.83 38.90 37.39 35.07 38.58 36.79 35.95 38.74 2 0 4.48 -999 ? NZ MLY C 81 >VAL^C 67 35.25 41.05 36.99 35.78 41.65 34.94 35.51 41.35 35.96 3 0 7.67 -999 ? CB MLY C 81 >LEU^C 68 31.17 43.46 38.12 30.39 44.31 36.22 30.78 43.88 37.17 3 0 9.09 -999 ? C MLY C 113 >ASN^C 69 32.81 40.49 42.40 30.76 39.88 42.66 31.78 40.19 42.53 2 0 10.41 -999 ? NZ MLY C 81 >THR^C 70 36.79 42.39 41.76 38.38 41.08 40.94 37.58 41.74 41.35 2 0 4.40 -999 ? NZ MLY C 81 >LEU^C 71 35.55 46.44 39.31 36.20 47.10 37.34 35.87 46.77 38.33 3 0 8.40 -999 ? N MLY C 201 >ASP^C 72 32.78 46.01 43.92 31.29 46.51 42.48 32.04 46.26 43.20 2 0 8.28 -999 ? N MLY C 201 >GLU^C 73 36.06 42.54 46.14 36.78 40.50 45.99 36.42 41.52 46.07 2 0 7.32 -999 ? NZ MLY C 81 >ASN^C 74 41.01 45.04 44.90 43.07 45.61 44.82 42.04 45.33 44.86 2 0 8.90 -999 ? CD MLY C 81 >PRO^C 75 38.97 49.82 42.39 40.03 47.91 41.82 39.50 48.87 42.11 3 0 8.53 -999 ? CA MLY C 196 >GLU^C 76 44.83 49.85 41.99 44.89 51.12 40.30 44.86 50.49 41.15 2 0 3.63 -999 ? CE MLY C 196 >LEU^C 77 43.26 43.22 42.29 43.55 41.08 42.63 43.40 42.15 42.46 3 0 4.81 -999 ? CD MLY C 81 >ALA^C 78 40.90 44.03 38.52 39.57 44.77 38.67 40.23 44.40 38.60 2 0 5.89 -999 ? CB MLY C 81 >HIS^C 79 42.58 48.63 36.63 41.06 50.03 37.03 41.82 49.33 36.83 3 0 5.03 -999 ? CA MLY C 196 >GLN^C 80 48.32 43.15 37.59 48.82 41.10 36.98 48.57 42.12 37.28 2 0 4.48 -999 ? N MLY C 81 >PHE^C 82 39.71 40.46 35.34 39.07 38.57 37.30 39.39 39.52 36.32 3 0 3.76 -999 ? CB MLY C 81 >ALA^C 83 42.34 44.51 31.60 42.33 45.85 32.32 42.34 45.18 31.96 2 0 3.07 -999 ? N MLY C 84 >VAL^C 85 46.64 48.55 28.34 47.81 49.37 30.00 47.23 48.96 29.17 3 0 3.18 -999 ? C MLY C 84 >VAL^C 86 47.52 50.20 24.99 46.31 50.02 23.15 46.92 50.11 24.07 3 0 6.01 -999 ? C MLY C 84 >GLY^C 87 50.54 52.53 24.86 50.25 52.14 25.52 50.40 52.34 25.19 1 0 7.02 -999 ? O MLY A 196 >VAL^C 88 51.49 54.71 27.83 53.66 55.22 28.02 52.57 54.96 27.92 3 0 5.17 -999 ? O MLY A 196 >SER^C 89 48.17 55.64 29.43 46.17 54.97 28.07 47.17 55.30 28.75 2 0 7.60 -999 ? O MLY C 84 >ASN^C 90 45.77 56.34 33.42 47.49 56.56 34.71 46.63 56.45 34.06 2 0 3.92 -999 ? CD MLY C 196 >TYR^C 91 41.93 55.59 29.04 40.78 58.13 29.19 41.36 56.86 29.12 3 0 6.42 -999 ? N MLY C 196 >ARG^C 92 44.37 49.72 33.08 46.73 51.71 33.53 45.55 50.72 33.31 2 0 4.29 -999 ? CB MLY C 196 >TYR^C 93 41.11 49.35 26.57 41.69 51.94 25.92 41.40 50.64 26.24 3 0 4.81 -999 ? O MLY C 84 >TYR^C 94 37.83 45.75 32.12 39.10 46.45 34.46 38.46 46.10 33.29 3 0 6.27 -999 ? N MLY C 84 >ILE^C 95 36.69 41.74 26.48 36.82 40.90 25.49 36.75 41.32 25.99 3 0 7.35 -999 ? NZ MLY C 84 >ILE^C 96 32.71 41.31 30.94 32.31 42.46 31.70 32.51 41.89 31.32 3 0 11.26 -999 ? C MLY C 113 >GLN^C 97 32.03 35.45 28.92 32.68 33.83 27.64 32.36 34.64 28.28 2 0 13.59 -999 ? O MLY C 51 >GLY^C 98 27.91 36.59 30.82 27.65 36.80 30.07 27.78 36.69 30.44 1 0 8.65 -999 ? O MLY C 113 >VAL^C 99 24.15 36.33 30.93 23.34 34.43 30.41 23.74 35.38 30.67 3 0 7.24 -999 ? O MLY C 113 >GLY^C 100 22.04 39.25 32.09 21.61 38.73 31.59 21.83 38.99 31.84 1 0 3.33 -999 ? O MLY C 113 >GLU^C 101 16.21 39.92 34.05 15.20 39.33 35.81 15.71 39.62 34.93 2 0 3.66 -999 ? CE MLY C 113 >ILE^C 102 16.13 42.88 29.44 16.06 43.22 28.03 16.10 43.05 28.74 3 0 7.43 -999 ? N MLY C 113 >VAL^C 103 15.69 45.49 33.33 16.59 45.90 35.29 16.14 45.69 34.31 3 0 5.24 -999 ? N MLY C 113 >GLU^C 104 14.48 50.88 30.99 15.12 52.75 31.76 14.80 51.82 31.38 2 0 3.76 -999 ? CE MLY C 106 >ILE^C 105 13.87 47.85 26.16 13.54 46.82 25.27 13.71 47.33 25.71 3 0 3.98 -999 ? N MLY C 106 >ASP^C 107 15.94 54.97 21.67 13.95 55.60 21.65 14.95 55.28 21.66 2 0 4.73 -999 ? C MLY C 106 >ASP^C 108 20.62 54.54 22.52 20.30 55.34 24.49 20.46 54.94 23.51 2 0 4.54 -999 ? CB MLY C 106 >GLY^C 109 20.38 49.98 24.28 19.66 50.24 24.49 20.02 50.11 24.38 1 0 4.36 -999 ? O MLY C 106 >ILE^C 110 19.20 46.18 26.89 19.20 45.00 26.05 19.20 45.59 26.47 3 0 6.17 -999 ? N MLY C 106 >LEU^C 111 19.29 49.01 31.86 20.02 50.98 32.40 19.66 49.99 32.13 3 0 5.14 -999 ? NZ MLY C 106 >VAL^C 112 20.97 44.60 32.29 21.74 43.10 30.87 21.35 43.85 31.58 3 0 2.90 -999 ? N MLY C 113 >VAL^C 114 24.14 40.47 36.23 25.93 40.44 34.98 25.03 40.46 35.60 3 0 3.20 -999 ? C MLY C 113 >ARG^C 115 27.66 41.48 40.71 28.91 44.26 40.74 28.28 42.87 40.73 2 0 8.79 -999 ? N MLY C 119 >GLU^C 116 20.13 38.23 42.47 18.61 39.16 41.31 19.37 38.70 41.89 2 0 3.11 -999 ? NZ MLY C 113 >ASN^C 117 21.31 42.41 46.69 21.57 43.62 48.48 21.44 43.02 47.58 2 0 6.90 -999 ? N MLY C 119 >ARG^C 118 25.61 45.10 42.98 26.26 42.47 44.44 25.93 43.79 43.71 2 0 7.56 -999 ? N MLY C 119 >VAL^C 120 21.08 50.21 39.80 22.33 52.08 39.84 21.70 51.15 39.82 3 0 2.93 -999 ? C MLY C 119 >PRO^C 121 19.57 48.74 35.96 21.32 48.40 37.27 20.45 48.57 36.61 3 0 5.50 -999 ? CB MLY C 113 >ASP^C 122 25.59 45.10 36.42 25.14 44.19 38.22 25.37 44.65 37.32 2 0 4.67 -999 ? CA MLY C 113 >LEU^C 123 25.93 45.99 31.97 27.81 44.92 32.06 26.87 45.46 32.01 3 0 6.76 -999 ? N MLY C 113 >PHE^C 124 23.27 51.80 28.99 21.84 53.10 26.92 22.55 52.45 27.95 3 0 4.56 -999 ? CH1 MLY C 106 >LEU^C 125 24.40 46.24 26.60 25.33 44.51 27.57 24.86 45.38 27.09 3 0 8.56 -999 ? N MLY C 113 >SER^C 126 24.36 50.58 24.17 25.85 52.46 24.62 25.10 51.52 24.39 2 0 8.44 -999 ? CH1 MLY C 106 >ASN^C 127 23.71 51.68 19.50 22.28 53.23 19.73 23.00 52.46 19.62 2 0 3.99 -999 ? CH2AMLY C 164 >HIS^C 128 25.53 56.02 23.13 23.76 57.12 23.29 24.65 56.57 23.21 3 0 6.55 -999 ? CH2AMLY C 164 >ILE^C 129 29.85 51.66 19.17 29.72 50.32 19.05 29.78 50.99 19.11 3 0 3.91 -999 ? CG BMLY C 164 >PHE^C 130 31.26 57.38 19.64 28.74 58.26 18.73 30.00 57.82 19.18 3 0 6.50 -999 ? CH1AMLY C 164 >GLY^C 131 36.71 55.27 19.82 36.32 54.67 19.48 36.51 54.97 19.65 1 0 9.85 -999 ? N MLY C 161 >ASN^C 132 40.71 52.90 20.13 41.43 53.74 18.33 41.07 53.32 19.23 2 0 7.99 -999 ? C MLY C 142 >GLY^C 133 37.57 50.40 22.79 37.75 50.19 22.04 37.66 50.30 22.41 1 0 9.37 -999 ? O MLY C 84 >ILE^C 134 36.04 47.21 19.35 34.82 46.77 18.69 35.43 46.99 19.02 3 0 8.31 -999 ? N MLY C 161 >VAL^C 135 40.44 47.17 19.01 40.73 48.69 17.38 40.59 47.93 18.20 3 0 6.14 -999 ? N MLY C 142 >ASN^C 136 42.18 49.38 23.00 43.06 50.97 21.92 42.62 50.17 22.46 2 0 7.10 -999 ? CA MLY C 142 >ALA^C 137 40.18 45.62 24.43 38.70 45.78 24.70 39.44 45.70 24.57 2 0 6.11 -999 ? CB MLY C 84 >THR^C 138 40.48 42.75 22.00 38.94 43.18 20.52 39.71 42.96 21.26 2 0 6.67 -999 ? NZ MLY C 84 >GLY^C 139 43.96 43.41 20.59 43.31 43.27 20.16 43.63 43.34 20.38 1 0 4.53 -999 ? NZ MLY C 84 >ILE^C 140 41.38 42.35 16.48 39.97 42.30 16.63 40.67 42.32 16.55 3 0 4.87 -999 ? CD MLY C 51 >ALA^C 141 44.34 45.78 15.53 43.42 46.52 14.59 43.88 46.15 15.06 2 0 3.23 -999 ? N MLY C 142 >MET?C 143 48.28 51.51 15.33 49.99 55.15 17.03 49.14 53.33 16.18 2 0 6.56 -999 ? C MLY C 142 >GLU^C 144 53.00 50.16 16.46 51.75 50.64 18.13 52.38 50.40 17.29 2 0 4.46 -999 ? CD MLY C 142 >ASP^C 145 48.37 46.91 12.25 48.58 45.49 13.83 48.48 46.20 13.04 2 0 3.34 -999 ? CG MLY C 142 >PHE^C 146 46.57 50.59 10.39 44.50 48.86 10.98 45.54 49.73 10.68 3 0 4.40 -999 ? O MLY C 142 >ASP^C 147 51.34 52.87 6.01 52.43 51.04 5.50 51.89 51.95 5.75 2 0 10.45 -999 ? O MLY C 142 >ARG^C 148 48.39 56.90 4.47 45.58 57.12 3.16 46.98 57.01 3.82 2 0 11.39 -999 ? N MLY C 42 >ILE^C 149 47.42 58.35 12.38 46.37 58.58 13.16 46.90 58.46 12.77 3 0 9.69 -999 ? C MLY C 142 >ILE^C 150 43.82 58.88 8.07 43.03 59.17 7.98 43.42 59.03 8.03 3 0 11.60 -999 ? N MLY C 42 >ASP^C 151 45.06 53.45 7.44 45.43 54.10 5.44 45.24 53.78 6.44 2 0 9.41 -999 ? N MLY C 42 >PHE^C 152 44.64 52.69 14.19 44.22 51.63 16.79 44.43 52.16 15.49 3 0 4.22 -999 ? C MLY C 142 >ASN^C 153 41.26 57.17 12.55 39.49 58.38 13.01 40.38 57.78 12.78 2 0 11.45 -999 ? N MLY C 161 >LEU^C 154 39.15 55.04 8.06 38.74 56.90 7.09 38.95 55.97 7.58 3 0 6.94 -999 ? N MLY C 42 >THR^C 155 39.24 51.05 10.22 40.76 49.51 9.90 40.00 50.28 10.06 2 0 6.10 -999 ? N MLY C 42 >ALA^C 156 38.13 51.53 13.84 38.89 52.30 14.97 38.51 51.92 14.40 2 0 8.32 -999 ? N MLY C 161 >THR^C 157 35.22 53.72 12.63 35.09 55.79 12.12 35.15 54.75 12.38 2 0 6.59 -999 ? N MLY C 161 >GLU^C 158 34.99 51.69 7.78 33.23 52.32 6.79 34.11 52.01 7.29 2 0 4.12 -999 ? CG MLY C 42 >LEU^C 159 35.60 47.79 13.40 35.92 45.79 14.25 35.76 46.79 13.82 3 0 6.37 -999 ? N MLY C 161 >ASN^C 160 32.67 51.82 15.70 34.29 51.83 17.11 33.48 51.83 16.41 2 0 5.26 -999 ? N MLY C 161 >ILE^C 162 30.57 46.03 11.61 31.17 45.04 10.74 30.87 45.54 11.17 3 0 4.48 -999 ? C MLY C 161 >VAL^C 163 28.86 46.53 15.70 30.25 46.10 17.33 29.56 46.31 16.52 3 0 3.13 -999 ? N MLY C 164 >GLU^C 165 24.73 50.23 11.58 25.44 50.93 9.66 25.08 50.58 10.62 2 0 3.23 -999 ? CE MLY C 161 >GLU^C 166 25.68 44.60 10.73 27.11 43.89 9.31 26.40 44.25 10.02 2 0 3.64 -999 ? NZ MLY D 42 >VAL^C 167 24.90 43.67 16.74 26.60 42.90 17.94 25.75 43.29 17.34 3 0 5.83 -999 ? O MLY C 164 >VAL^C 168 23.15 46.40 18.72 24.10 47.82 20.05 23.62 47.11 19.38 3 0 3.84 -999 ? O MLY C 164 >ASN^C 169 20.79 49.01 15.30 21.53 50.94 15.88 21.16 49.98 15.59 2 0 3.42 -999 ? O MLY C 164 >SER^C 170 19.75 44.68 14.95 20.40 42.71 13.77 20.08 43.69 14.36 2 0 6.00 -999 ? CB MLY C 173 >PHE^C 171 19.65 42.34 20.73 18.81 40.97 22.93 19.23 41.66 21.83 3 0 7.01 -999 ? N MLY C 173 >LEU^C 172 17.35 47.62 19.59 18.45 48.44 21.29 17.90 48.03 20.44 3 0 4.29 -999 ? N MLY C 173 >GLN^C 174 16.29 40.54 15.93 18.15 39.50 16.32 17.22 40.02 16.13 2 0 6.20 -999 ? C MLY C 173 >LEU^C 175 13.87 43.66 21.61 15.31 43.00 23.07 14.59 43.33 22.34 3 0 5.83 -999 ? N MLY C 173 >SER^C 176 10.50 45.10 19.02 11.29 46.06 16.90 10.89 45.58 17.96 2 0 2.58 -999 ? O MLY C 173 >GLY^C 178 8.79 39.98 19.89 9.54 40.03 19.69 9.16 40.00 19.79 1 0 2.44 -999 ? C MLY C 177 >ALA^C 179 12.19 38.31 20.50 13.55 38.65 19.85 12.87 38.48 20.17 2 0 5.63 -999 ? C MLY C 177 >GLY^C 180 12.21 39.43 24.11 11.90 40.06 23.67 12.05 39.75 23.89 1 0 7.39 -999 ? C MLY C 177 >SER^C 181 11.32 42.08 26.67 9.10 41.02 26.49 10.21 41.55 26.58 2 0 8.81 -999 ? C MLY C 177 >VAL^C 182 12.03 43.36 30.18 11.66 45.20 31.39 11.84 44.28 30.79 3 0 8.87 -999 ? N MLY C 106 >GLY^C 183 12.73 40.24 32.19 13.08 40.32 31.50 12.90 40.28 31.85 1 0 7.74 -999 ? CE MLY C 113 >SER^C 184 14.28 38.24 29.35 12.87 38.72 27.48 13.57 38.48 28.41 2 0 10.81 -999 ? C MLY C 177 >LEU^C 185 17.91 35.38 30.23 17.82 35.09 32.38 17.87 35.23 31.31 3 0 7.63 -999 ? O MLY C 113 >VAL^C 186 20.47 37.86 27.23 19.98 40.00 27.08 20.23 38.93 27.15 3 0 8.19 -999 ? O MLY C 113 >ARG^C 187 24.36 32.46 25.59 26.92 30.70 25.29 25.64 31.58 25.44 2 0 14.97 -999 ? O MLY C 113 >PHE^C 188 26.38 40.31 28.16 27.02 40.43 30.86 26.70 40.37 29.51 3 0 7.52 -999 ? O MLY C 113 >ILE^C 189 30.93 38.94 24.15 31.88 37.95 23.68 31.40 38.44 23.91 3 0 10.95 -999 ? O MLY C 51 >ALA^C 190 30.88 43.37 25.89 29.73 43.98 26.72 30.31 43.67 26.31 2 0 11.74 -999 ? N MLY C 113 >VAL^C 191 33.78 45.82 26.09 35.16 46.13 24.42 34.47 45.97 25.26 3 0 9.92 -999 ? N MLY C 84 >PHE^C 192 33.70 47.83 30.75 34.29 46.18 32.89 34.00 47.00 31.82 3 0 8.92 -999 ? O MLY C 201 >THR^C 193 37.03 51.25 29.23 37.93 52.37 27.55 37.48 51.81 28.39 2 0 7.79 -999 ? O MLY C 84 >LEU^C 194 37.94 51.62 33.87 36.09 50.80 34.68 37.01 51.21 34.27 3 0 6.21 -999 ? N MLY C 196 >LEU^C 195 39.99 56.83 33.62 41.46 58.44 33.23 40.73 57.64 33.43 3 0 3.73 -999 ? N MLY C 196 >ASP^C 197 42.92 56.72 40.12 44.59 55.60 40.93 43.76 56.16 40.52 2 0 3.91 -999 ? CG MLY C 196 >GLU^C 198 36.84 58.09 36.75 37.28 59.25 35.03 37.06 58.67 35.89 2 0 6.38 -999 ? O MLY C 196 >GLU^C 199 35.43 57.04 43.00 34.80 58.90 43.87 35.11 57.97 43.44 2 0 8.17 -999 ? N MLY C 201 >ILE^C 200 33.44 51.47 39.79 34.11 50.89 38.76 33.78 51.18 39.27 3 0 3.69 -999 ? N MLY C 201 >TYR^C 202 27.72 49.92 38.98 29.79 48.07 39.53 28.75 49.00 39.25 3 0 4.57 -999 ? C MLY C 201 >PRO^C 203 23.18 51.76 35.13 25.33 51.86 35.77 24.26 51.81 35.45 3 0 5.44 -999 ? O MLY C 201 >ILE^C 204 29.85 49.57 33.79 31.16 49.14 34.21 30.51 49.36 34.00 3 0 4.60 -999 ? O MLY C 201 >GLU^C 205 27.43 52.88 27.83 26.80 54.78 27.20 27.12 53.83 27.52 2 0 7.42 -999 ? CH1 MLY C 106 >ALA^C 206 29.64 48.80 27.63 29.62 47.45 28.38 29.63 48.12 28.00 2 0 9.96 -999 ? O MLY C 201 >ILE^C 207 31.12 48.49 23.02 31.98 49.23 22.14 31.55 48.86 22.58 3 0 7.88 -999 ? N MLY C 164 >PRO^C 208 26.13 46.07 23.06 28.31 45.50 23.19 27.22 45.78 23.13 3 0 7.87 -999 ? N MLY C 164 >LEU^C 209 31.42 42.08 20.87 33.17 43.41 20.71 32.29 42.74 20.79 3 0 9.05 -999 ? N MLY C 164 >TYR^C 210 27.47 37.19 21.35 25.94 34.88 21.12 26.70 36.04 21.23 3 0 12.76 -999 ? O MLY C 51 >LEU^C 211 23.27 41.18 21.91 23.26 42.94 23.19 23.26 42.06 22.55 3 0 9.42 -999 ? O MLY C 164 >GLU^C 212 22.89 35.78 20.30 22.14 36.60 18.44 22.51 36.19 19.37 2 0 10.75 -999 ? CH2 MLY D 42 >ILE^C 213 16.75 36.11 23.42 15.78 36.75 24.42 16.26 36.43 23.92 3 0 10.67 -999 ? C MLY C 177 >GLN^C 214 20.56 32.07 27.35 21.46 31.59 29.25 21.01 31.83 28.30 2 0 10.83 -999 ? O MLY C 113 >PHE^D 39 26.97 27.92 6.14 28.16 28.85 3.78 27.56 28.39 4.96 3 0 6.83 -999 ? N MLY D 42 >ASP^D 40 27.50 33.03 8.66 26.65 34.97 8.61 27.07 34.00 8.63 2 0 4.05 -999 ? N MLY D 42 >PRO^D 41 23.83 32.41 4.51 26.07 32.54 4.77 24.95 32.48 4.64 3 0 2.81 -999 ? N MLY D 42 >ARG^D 43 32.04 34.71 8.79 34.53 34.08 10.52 33.28 34.40 9.65 2 0 4.96 -999 ? N MLY C 51 >TYR^D 44 31.15 31.08 2.67 32.94 29.18 1.71 32.05 30.13 2.19 3 0 8.08 -999 ? N MLY D 42 >ALA^D 45 29.74 35.61 0.45 28.29 36.05 0.14 29.02 35.83 0.29 2 0 3.74 -999 ? O MLY D 42 >ARG^D 46 31.37 41.59 2.63 29.81 43.89 1.32 30.59 42.74 1.97 2 0 4.56 -999 ? CH1 MLY C 42 >GLU^D 47 34.95 35.64 4.44 34.99 33.92 5.65 34.97 34.78 5.04 2 0 7.55 -999 ? O MLY D 42 >LEU^D 48 33.17 34.41 -1.99 33.15 32.20 -2.01 33.16 33.31 -2.00 3 0 5.79 -999 ? CB MLY D 51 >TRP^D 49 32.93 42.24 -1.80 32.79 42.78 -5.64 32.86 42.51 -3.72 3 0 7.27 -999 ? N MLY D 51 >PHE^D 50 36.80 40.66 1.34 35.34 42.27 3.02 36.07 41.46 2.18 3 0 5.89 -999 ? N MLY D 51 >LEU^D 52 35.82 37.84 -6.32 34.91 37.30 -8.16 35.37 37.57 -7.24 3 0 4.56 -999 ? C MLY D 51 >GLN^D 53 36.65 42.94 -4.56 36.37 44.43 -3.06 36.51 43.68 -3.81 2 0 6.95 -999 ? N MLY D 51 >ASP^D 54 42.42 39.32 -4.18 42.59 40.35 -2.34 42.50 39.84 -3.26 2 0 4.88 -999 ? O MLY D 51 >MET?D 55 41.75 38.19 -8.48 39.37 34.68 -8.03 40.56 36.43 -8.26 2 0 4.06 -999 ? O MLY D 51 >MET?D 56 40.46 41.20 -10.38 36.35 42.40 -10.11 38.40 41.80 -10.24 2 0 7.97 -999 ? O MLY D 51 >ASN^D 57 43.89 43.39 -7.72 42.80 44.89 -6.69 43.34 44.14 -7.20 2 0 8.28 -999 ? O MLY D 51 >GLU^D 58 45.78 38.19 -8.60 44.76 36.39 -7.97 45.27 37.29 -8.28 2 0 5.83 -999 ? O MLY D 51 >GLY^D 59 44.07 40.37 -13.86 43.73 39.86 -13.19 43.90 40.12 -13.53 1 0 4.63 -999 ? CE MLY B 177 >LEU^D 60 39.90 38.49 -13.13 38.39 37.00 -12.47 39.15 37.74 -12.80 3 0 5.87 -999 ? CH1 MLY B 177 >GLY^D 61 38.97 38.41 -17.60 39.80 38.29 -17.61 39.39 38.35 -17.60 1 0 4.75 -999 ? CH2 MLY B 177 >TYR^D 62 40.26 35.61 -21.57 41.33 33.26 -20.56 40.79 34.43 -21.06 3 0 3.44 -999 ? CH2 MLY B 177 >ASP^D 63 41.19 41.23 -24.53 40.97 42.99 -25.52 41.08 42.11 -25.02 2 0 4.89 -999 ? O MLY B 177 >ALA^D 64 36.46 41.85 -24.45 35.63 43.02 -23.88 36.05 42.43 -24.16 2 0 8.33 -999 ? C MLY D 113 >VAL^D 65 37.13 42.72 -28.15 37.73 44.53 -29.36 37.43 43.62 -28.76 3 0 8.66 -999 ? C MLY D 113 >GLU^D 66 41.73 39.37 -28.46 42.35 38.19 -30.11 42.04 38.78 -29.29 2 0 6.28 -999 ? CE MLY D 81 >VAL^D 67 36.55 37.30 -27.08 36.25 36.71 -24.98 36.40 37.01 -26.03 3 0 7.71 -999 ? C MLY D 81 >LEU^D 68 33.04 40.26 -28.71 32.22 40.88 -26.81 32.63 40.57 -27.76 3 0 9.15 -999 ? C MLY D 113 >ASN^D 69 36.74 39.50 -32.70 36.53 41.58 -33.06 36.64 40.54 -32.88 2 0 11.34 -999 ? C MLY D 113 >THR^D 70 36.23 35.10 -31.73 37.94 34.24 -30.81 37.09 34.67 -31.27 2 0 5.38 -999 ? CD MLY D 81 >LEU^D 71 31.78 34.97 -29.68 31.45 34.15 -27.67 31.61 34.56 -28.67 3 0 8.60 -999 ? N MLY D 201 >ASP^D 72 31.70 37.47 -34.43 30.56 38.73 -33.14 31.13 38.10 -33.78 2 0 8.25 -999 ? N MLY D 201 >ASN^D 74 35.69 30.45 -34.60 36.30 28.41 -34.86 36.00 29.43 -34.73 2 0 8.93 -999 ? CD MLY D 81 >PRO^D 75 30.17 30.43 -32.85 32.22 30.19 -31.96 31.20 30.31 -32.41 3 0 8.88 -999 ? C MLY D 196 >GLU^D 76 32.38 24.43 -31.08 32.82 23.64 -29.17 32.60 24.03 -30.13 2 0 6.56 -999 ? CB MLY D 196 >LEU^D 77 37.74 28.75 -31.85 39.89 29.39 -31.84 38.81 29.07 -31.84 3 0 5.05 -999 ? CD MLY D 81 >ALA^D 78 35.83 30.87 -28.30 34.71 31.91 -28.55 35.27 31.39 -28.43 2 0 5.95 -999 ? CB MLY D 81 >HIS^D 79 31.91 27.75 -26.52 30.04 28.61 -26.95 30.97 28.18 -26.74 3 0 5.12 -999 ? CA MLY D 196 >GLN^D 80 37.21 24.32 -27.58 37.75 22.38 -26.73 37.48 23.35 -27.15 2 0 6.17 -999 ? N MLY D 81 >PHE^D 82 38.39 33.44 -25.02 40.06 34.61 -26.90 39.22 34.02 -25.96 3 0 3.99 -999 ? CB MLY D 81 >ALA^D 83 35.18 29.78 -21.46 34.03 29.30 -22.32 34.60 29.54 -21.89 2 0 3.17 -999 ? N MLY D 84 >VAL^D 85 32.61 24.62 -17.96 32.36 22.99 -19.45 32.49 23.81 -18.70 3 0 3.25 -999 ? C MLY D 84 >VAL^D 86 31.15 23.42 -14.65 30.99 24.79 -12.92 31.07 24.10 -13.78 3 0 5.91 -999 ? C MLY D 84 >GLY^D 87 30.06 19.92 -13.80 30.19 20.36 -14.52 30.12 20.14 -14.16 1 0 9.02 -999 ? C MLY D 84 >VAL^D 88 27.87 18.60 -16.59 27.60 16.42 -16.70 27.73 17.51 -16.65 3 0 9.43 -999 ? NZ MLY D 196 >SER^D 89 25.98 21.71 -17.84 26.04 24.16 -17.87 26.01 22.93 -17.86 2 0 7.28 -999 ? O MLY D 84 >ASN^D 90 23.90 22.93 -22.06 23.11 20.99 -22.12 23.51 21.96 -22.09 2 0 5.31 -999 ? CD MLY D 196 >TYR^D 91 24.24 27.31 -19.02 21.48 27.35 -18.79 22.86 27.33 -18.91 3 0 7.05 -999 ? N MLY D 196 >ARG^D 92 30.63 25.70 -22.66 29.26 22.89 -22.33 29.94 24.29 -22.50 2 0 4.10 -999 ? CD MLY D 196 >TYR^D 93 29.85 29.89 -16.71 27.66 28.53 -15.68 28.75 29.21 -16.19 3 0 4.96 -999 ? O MLY D 84 >TYR^D 94 32.47 33.50 -22.42 32.41 31.68 -24.52 32.44 32.59 -23.47 3 0 6.15 -999 ? N MLY D 84 >ILE^D 95 35.54 36.42 -16.77 35.75 36.34 -15.36 35.65 36.38 -16.07 3 0 7.26 -999 ? CE MLY D 84 >ILE^D 96 34.91 39.96 -21.42 33.80 39.91 -22.26 34.36 39.94 -21.84 3 0 9.90 -999 ? CH2 MLY B 177 >GLN^D 97 40.00 42.29 -19.07 41.80 42.55 -17.93 40.90 42.42 -18.50 2 0 4.00 -999 ? CG MLY B 177 >GLY^D 98 37.82 46.09 -21.31 37.46 46.30 -20.61 37.64 46.20 -20.96 1 0 7.23 -999 ? O MLY B 177 >VAL^D 99 36.89 49.73 -21.75 38.27 51.40 -21.40 37.58 50.57 -21.57 3 0 7.11 -999 ? O MLY D 113 >GLY^D 100 33.58 50.68 -23.31 33.86 51.26 -22.76 33.72 50.97 -23.03 1 0 3.19 -999 ? O MLY D 113 >GLU^D 101 31.10 55.96 -25.47 31.29 57.04 -27.29 31.20 56.50 -26.38 2 0 3.65 -999 ? CH1 MLY D 113 >ILE^D 102 27.92 55.18 -21.28 27.31 55.24 -19.92 27.62 55.21 -20.60 3 0 7.44 -999 ? N MLY D 113 >VAL^D 103 25.70 54.54 -25.36 25.66 53.34 -27.25 25.68 53.94 -26.30 3 0 5.20 -999 ? N MLY D 113 >GLU^D 104 20.18 53.88 -23.17 18.58 53.33 -24.41 19.38 53.60 -23.79 2 0 4.73 -999 ? CE MLY D 106 >ILE^D 105 22.19 55.99 -18.57 22.92 56.80 -17.74 22.56 56.39 -18.16 3 0 4.00 -999 ? N MLY D 106 >ASP^D 107 15.83 51.99 -14.37 14.68 53.72 -14.75 15.25 52.85 -14.56 2 0 4.61 -999 ? C MLY D 106 >ASP^D 108 17.82 47.65 -14.74 17.11 47.64 -16.73 17.46 47.64 -15.73 2 0 4.40 -999 ? CB MLY D 106 >GLY^D 109 22.14 49.15 -16.34 21.71 49.79 -16.54 21.92 49.47 -16.44 1 0 4.41 -999 ? O MLY D 106 >ILE^D 110 25.41 51.60 -18.64 26.16 51.32 -18.25 25.78 51.46 -18.44 3 0 5.84 -999 ? N MLY D 106 >LEU^D 111 23.44 50.13 -23.85 21.67 49.02 -24.44 22.56 49.57 -24.14 3 0 4.96 -999 ? CE MLY D 106 >VAL^D 112 28.12 50.01 -23.83 29.51 49.92 -22.17 28.81 49.96 -23.00 3 0 2.97 -999 ? N MLY D 113 >VAL^D 114 33.35 48.09 -27.29 33.70 46.45 -25.89 33.52 47.27 -26.59 3 0 3.12 -999 ? C MLY D 113 >ARG^D 115 33.83 44.06 -31.53 31.74 41.83 -31.78 32.79 42.94 -31.65 2 0 8.92 -999 ? N MLY D 119 >GLU^D 116 34.84 52.06 -33.71 33.71 53.25 -32.37 34.28 52.65 -33.04 2 0 3.55 -999 ? CE MLY D 113 >ASN^D 117 31.40 49.58 -38.06 30.37 49.05 -39.91 30.88 49.31 -38.99 2 0 6.87 -999 ? N MLY D 119 >ARG^D 118 29.82 45.39 -34.92 32.83 44.75 -35.20 31.32 45.07 -35.06 2 0 7.64 -999 ? N MLY D 119 >VAL^D 120 23.53 47.67 -31.62 22.21 45.96 -31.66 22.87 46.82 -31.64 3 0 2.86 -999 ? C MLY D 119 >PRO^D 121 24.13 49.70 -27.84 25.16 48.09 -29.00 24.65 48.90 -28.42 3 0 5.43 -999 ? CB MLY D 113 >ASP^D 122 29.51 45.19 -27.62 30.37 45.83 -29.45 29.94 45.51 -28.54 2 0 4.66 -999 ? CA MLY D 113 >LEU^D 123 28.37 44.93 -23.11 29.96 43.42 -23.02 29.17 44.17 -23.07 3 0 6.73 -999 ? N MLY D 113 >PHE^D 124 21.82 45.55 -20.88 19.95 46.55 -19.13 20.89 46.05 -20.01 3 0 4.71 -999 ? CE MLY D 106 >LEU^D 125 27.19 46.51 -17.93 29.23 46.03 -18.65 28.21 46.27 -18.29 3 0 8.68 -999 ? N MLY D 113 >SER^D 126 22.93 45.22 -15.82 21.73 43.19 -16.22 22.33 44.20 -16.02 2 0 8.16 -999 ? CG MLY D 164 >ASN^D 127 21.19 45.73 -11.42 19.17 46.24 -11.89 20.18 45.99 -11.65 2 0 5.47 -999 ? CG MLY D 164 >HIS^D 128 18.42 40.06 -14.87 17.10 38.42 -14.99 17.76 39.24 -14.93 3 0 8.67 -999 ? NZ MLY D 164 >ILE^D 129 23.22 39.92 -10.39 24.55 40.48 -10.19 23.88 40.20 -10.29 3 0 4.39 -999 ? CG MLY D 164 >PHE^D 130 18.13 36.92 -10.48 16.62 39.27 -10.18 17.37 38.10 -10.33 3 0 5.04 -999 ? NZ MLY D 164 >GLY^D 131 21.83 32.29 -9.96 22.25 32.88 -9.65 22.04 32.58 -9.81 1 0 9.55 -999 ? N MLY D 161 >ASN^D 132 25.30 29.28 -9.99 23.90 28.53 -8.55 24.60 28.91 -9.27 2 0 9.08 -999 ? C MLY D 142 >GLY^D 133 26.92 32.62 -13.08 27.11 32.64 -12.31 27.02 32.63 -12.69 1 0 9.60 -999 ? O MLY D 84 >ILE^D 134 29.11 35.59 -9.77 29.14 36.91 -9.15 29.12 36.25 -9.46 3 0 8.18 -999 ? N MLY D 161 >VAL^D 135 30.64 31.52 -8.89 29.23 30.98 -7.29 29.93 31.25 -8.09 3 0 6.23 -999 ? N MLY D 142 >ASN^D 136 29.41 28.77 -12.72 28.10 27.49 -11.56 28.76 28.13 -12.14 2 0 7.25 -999 ? CA MLY D 142 >ALA^D 137 32.44 31.78 -14.28 31.89 33.12 -14.70 32.16 32.45 -14.49 2 0 6.22 -999 ? CB MLY D 84 >THR^D 138 35.07 32.74 -11.75 34.01 34.20 -10.52 34.54 33.47 -11.14 2 0 6.98 -999 ? NZ MLY D 84 >GLY^D 139 35.49 29.41 -9.93 35.37 30.12 -9.57 35.43 29.77 -9.75 1 0 4.19 -999 ? CH1 MLY D 84 >ILE^D 140 35.24 32.67 -6.28 34.71 33.81 -6.43 34.98 33.24 -6.35 3 0 5.28 -999 ? CD MLY D 51 >ALA^D 141 33.13 28.72 -4.98 32.01 29.35 -4.15 32.57 29.04 -4.56 2 0 3.22 -999 ? N MLY D 142 >MET?D 143 29.28 22.96 -4.52 26.04 21.92 -6.70 27.66 22.44 -5.61 2 0 6.00 -999 ? C MLY D 142 >GLU^D 144 33.21 20.19 -5.35 35.11 20.32 -6.20 34.16 20.26 -5.77 2 0 4.42 -999 ? CB MLY D 142 >ASP^D 145 33.41 24.91 -1.22 34.96 24.95 -2.70 34.18 24.93 -1.96 2 0 3.72 -999 ? O MLY D 142 >PHE^D 146 29.08 25.43 0.11 30.03 27.90 -0.72 29.56 26.67 -0.30 3 0 4.35 -999 ? O MLY D 142 >ASP^D 147 28.35 20.36 5.01 29.04 22.06 6.06 28.69 21.21 5.53 2 0 10.33 -999 ? O MLY D 142 >ARG^D 148 23.24 21.29 5.80 21.51 23.86 5.94 22.37 22.58 5.87 2 0 12.16 -999 ? N MLY D 42 >ILE^D 150 20.17 25.02 1.83 19.74 25.68 1.97 19.96 25.35 1.90 3 0 11.79 -999 ? N MLY D 42 >ASP^D 151 25.62 25.93 2.68 25.05 25.18 4.53 25.34 25.56 3.61 2 0 9.92 -999 ? N MLY D 42 >PHE^D 152 26.36 26.19 -3.99 27.19 26.92 -6.57 26.78 26.55 -5.28 3 0 4.86 -999 ? C MLY D 142 >ASN^D 153 21.15 27.88 -2.83 20.90 26.35 -4.29 21.03 27.12 -3.56 2 0 10.44 -999 ? C MLY D 142 >LEU^D 154 21.95 30.76 1.51 19.93 30.49 2.34 20.94 30.63 1.93 3 0 7.30 -999 ? N MLY D 42 >THR^D 155 25.91 32.06 -0.46 27.79 31.20 0.23 26.85 31.63 -0.11 2 0 6.06 -999 ? N MLY D 42 >ALA^D 156 25.42 32.58 -4.21 25.00 31.51 -5.24 25.21 32.05 -4.73 2 0 8.38 -999 ? N MLY D 161 >THR^D 157 22.36 34.76 -3.49 20.22 34.52 -3.03 21.29 34.64 -3.26 2 0 6.47 -999 ? N MLY D 161 >GLU^D 158 23.86 35.95 1.45 22.59 37.49 2.22 23.22 36.72 1.83 2 0 4.35 -999 ? CB MLY D 42 >LEU^D 159 28.22 36.29 -3.94 30.27 36.65 -4.49 29.25 36.47 -4.21 3 0 6.37 -999 ? N MLY D 161 >ASN^D 160 23.65 37.61 -6.57 24.19 35.94 -7.75 23.92 36.78 -7.16 2 0 5.13 -999 ? N MLY D 161 >ILE^D 162 28.11 41.71 -2.42 29.21 41.54 -1.45 28.66 41.63 -1.94 3 0 4.48 -999 ? C MLY D 161 >VAL^D 163 27.52 42.86 -6.70 28.49 41.62 -8.21 28.01 42.24 -7.46 3 0 3.10 -999 ? N MLY D 164 >GLU^D 165 22.49 45.82 -3.16 22.01 45.20 -1.22 22.25 45.51 -2.19 2 0 3.05 -999 ? NZ MLY D 161 >GLU^D 166 27.89 46.96 -1.89 28.86 45.80 -0.45 28.38 46.38 -1.17 2 0 3.44 -999 ? CH1 MLY C 42 >VAL^D 167 28.98 47.44 -7.95 30.40 46.07 -8.90 29.69 46.76 -8.42 3 0 5.78 -999 ? O MLY D 164 >VAL^D 168 26.02 48.05 -10.27 25.14 46.62 -11.70 25.58 47.33 -10.99 3 0 3.96 -999 ? O MLY D 164 >ASN^D 169 22.46 49.58 -7.30 21.09 48.09 -8.05 21.77 48.83 -7.67 2 0 3.32 -999 ? O MLY D 164 >SER^D 170 26.17 52.20 -6.66 28.22 50.88 -6.36 27.19 51.54 -6.51 2 0 6.10 -999 ? O MLY D 164 >PHE^D 171 28.82 52.51 -12.27 29.89 53.63 -14.61 29.36 53.07 -13.44 3 0 6.96 -999 ? N MLY D 173 >LEU^D 172 23.00 53.03 -11.68 22.59 51.56 -13.27 22.79 52.29 -12.48 3 0 4.32 -999 ? N MLY D 173 >GLN^D 174 29.02 56.53 -7.94 30.66 55.24 -8.49 29.84 55.89 -8.22 2 0 6.21 -999 ? C MLY D 173 >LEU^D 175 25.72 57.51 -13.83 26.82 56.62 -15.44 26.27 57.06 -14.63 3 0 5.97 -999 ? N MLY D 173 >SER^D 176 23.10 60.41 -11.58 21.39 58.73 -10.97 22.24 59.57 -11.27 2 0 3.73 -999 ? O MLY D 173 >GLY^D 178 27.42 63.67 -12.33 27.65 62.98 -12.02 27.53 63.33 -12.18 1 0 2.45 -999 ? C MLY D 177 >ALA^D 179 30.22 61.04 -12.44 30.26 59.76 -11.65 30.24 60.40 -12.05 2 0 5.47 -999 ? C MLY D 177 >GLY^D 180 29.57 60.35 -16.14 28.83 60.51 -15.76 29.20 60.43 -15.95 1 0 7.40 -999 ? C MLY D 177 >SER^D 181 26.97 60.23 -18.91 27.61 62.35 -19.92 27.29 61.29 -19.41 2 0 9.89 -999 ? C MLY D 177 >VAL^D 182 26.28 58.90 -22.41 24.52 58.55 -23.67 25.40 58.72 -23.04 3 0 8.85 -999 ? N MLY D 106 >GLY^D 183 29.61 59.13 -24.22 29.60 58.81 -23.48 29.60 58.97 -23.85 1 0 7.59 -999 ? CH1 MLY D 113 >SER^D 184 31.81 58.57 -21.15 30.49 58.34 -19.11 31.15 58.45 -20.13 2 0 10.60 -999 ? N MLY D 113 >LEU^D 185 35.76 55.82 -21.51 36.40 56.05 -23.59 36.08 55.93 -22.55 3 0 7.70 -999 ? O MLY D 113 >VAL^D 186 33.93 52.90 -18.48 32.07 51.81 -18.11 33.00 52.35 -18.30 3 0 8.13 -999 ? O MLY D 113 >ARG^D 187 40.08 49.60 -16.69 41.97 49.98 -14.25 41.02 49.79 -15.47 2 0 10.82 -999 ? O MLY B 177 >PHE^D 188 33.51 46.38 -18.94 33.99 45.60 -21.58 33.75 45.99 -20.26 3 0 7.51 -999 ? O MLY D 113 >ILE^D 189 36.01 42.82 -14.58 37.16 42.33 -13.95 36.58 42.58 -14.26 3 0 9.50 -999 ? CE MLY B 177 >ALA^D 190 31.97 41.33 -16.54 31.14 42.10 -17.48 31.56 41.72 -17.01 2 0 11.87 -999 ? N MLY D 113 >VAL^D 191 30.62 37.79 -16.72 30.80 36.27 -15.16 30.71 37.03 -15.94 3 0 9.84 -999 ? CB MLY D 84 >PHE^D 192 28.92 36.84 -21.55 30.76 36.49 -23.61 29.84 36.66 -22.58 3 0 8.66 -999 ? O MLY D 201 >THR^D 193 26.82 32.75 -19.82 25.87 31.63 -18.29 26.35 32.19 -19.06 2 0 7.93 -999 ? O MLY D 84 >LEU^D 194 27.22 31.31 -24.39 27.12 32.72 -26.05 27.17 32.02 -25.22 3 0 5.83 -999 ? N MLY D 196 >LEU^D 195 22.92 27.96 -24.19 21.35 26.74 -23.42 22.13 27.35 -23.81 3 0 4.04 -999 ? N MLY D 196 >ILE^D 200 26.35 35.52 -30.33 27.52 35.80 -29.27 26.93 35.66 -29.80 3 0 3.74 -999 ? N MLY D 201 >TYR^D 202 25.93 41.41 -30.23 28.39 40.07 -30.48 27.16 40.74 -30.36 3 0 4.59 -999 ? C MLY D 201 >PRO^D 203 22.26 45.23 -26.78 23.02 43.20 -27.35 22.64 44.21 -27.07 3 0 5.44 -999 ? O MLY D 201 >ILE^D 204 26.50 39.95 -24.69 27.42 38.91 -24.96 26.96 39.43 -24.83 3 0 4.74 -999 ? O MLY D 201 >GLU^D 205 21.91 41.12 -19.25 19.81 41.36 -18.86 20.86 41.24 -19.05 2 0 8.38 -999 ? NZ MLY D 106 >ALA^D 206 26.60 40.67 -18.68 27.94 41.15 -19.30 27.27 40.91 -18.99 2 0 10.04 -999 ? O MLY D 201 >ILE^D 207 27.01 39.61 -13.96 26.49 38.64 -13.04 26.75 39.12 -13.50 3 0 7.91 -999 ? N MLY D 164 >PRO^D 208 27.76 45.16 -14.28 28.93 43.25 -14.20 28.35 44.21 -14.24 3 0 7.91 -999 ? N MLY D 164 >LEU^D 209 33.03 41.48 -11.47 32.40 39.38 -11.36 32.71 40.43 -11.42 3 0 9.22 -999 ? N MLY D 164 >TYR^D 210 36.33 46.86 -11.90 37.97 49.14 -11.63 37.15 48.00 -11.76 3 0 12.89 -999 ? O MLY D 51 >LEU^D 211 31.21 49.51 -13.07 29.60 48.97 -14.40 30.40 49.24 -13.73 3 0 9.36 -999 ? O MLY D 164 >GLU^D 212 36.00 51.51 -11.30 35.08 51.87 -9.41 35.54 51.69 -10.36 2 0 11.01 -999 ? CH2 MLY C 42 >ILE^D 213 33.96 57.13 -14.98 33.07 57.80 -14.95 33.52 57.47 -14.97 3 0 10.41 -999 ? C MLY D 177 >GLN^D 214 39.14 54.48 -18.47 40.53 54.29 -20.11 39.83 54.39 -19.29 2 0 11.05 -999 ? O MLY D 113