REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 26-FEB-09 3GF6 COMPND UNCHARACTERIZED BACTERIAL LIPOPROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON VPI-5482; SOURCE 3 ORGANISM_TAXID: 226186; SOURCE 4 GENE: BT_1233, NP_810146.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 80 8 HET MSE A 105 8 HET MSE A 150 18 HET MSE A 175 8 HET MSE A 180 13 HET MSE B 80 8 HET MSE B 105 8 HET MSE B 150 13 HET MSE B 175 8 HET MSE B 180 8 HET EDO A 2 4 HET EDO A 3 4 HET EDO A 4 4 HET EDO A 6 4 HET EDO A 7 4 HET EDO B 1 4 HET EDO B 5 4 HET EDO B 8 4 SITE 1 AC1 7 ARG A 137 TYR A 234 HOH A 274 HOH A 658 SITE 1 AC2 7 PRO A 171 GLU A 172 SER A 204 HOH A 331 SITE 1 AC3 6 THR A 73 LEU A 74 HOH A 433 HOH A 636 SITE 1 AC4 5 VAL A 61 ARG A 226 ARG A 228 HOH A 442 SITE 1 AC5 7 LEU A 136 THR A 197 TYR A 198 ASP A 199 SITE 1 AC6 7 PHE A 162 PRO A 164 HOH B 16 ASP B 32 SITE 1 AC7 4 LEU B 136 TYR B 198 ASP B 199 TYR B 234 SITE 1 AC8 5 ARG B 137 TYR B 234 HOH B 323 HOH B 446 >ALA.A 25 55.40 63.35 8.46 54.12 64.05 7.92 54.76 63.70 8.19 2 0 13.03 -999 ? O2 EDO A 4 >ILE.A 26 54.29 59.54 11.29 54.76 58.61 12.34 54.53 59.08 11.82 3 0 18.34 -999 ? O2 EDO A 4 >TYR.A 27 50.58 60.72 5.23 48.64 61.22 3.27 49.61 60.97 4.25 3 0 16.70 -999 ? C1 EDO A 4 >TYR.A 28 49.84 55.77 9.42 51.84 55.22 11.35 50.84 55.50 10.38 3 0 19.28 -999 ? C1 EDO A 3 >PRO.A 29 48.81 57.38 2.68 47.40 56.89 4.41 48.10 57.13 3.54 3 0 20.76 -999 ? C1 EDO A 4 >VAL.A 30 44.44 54.20 2.75 43.88 52.47 3.92 44.16 53.34 3.34 3 0 19.00 -999 ? C2 EDO A 3 >GLY.A 31 42.74 54.63 -0.57 42.55 53.98 -0.14 42.64 54.31 -0.36 1 0 22.41 -999 ? C2 EDO A 3 >ASP.A 32 39.74 52.77 -3.87 39.36 54.83 -4.29 39.55 53.80 -4.08 2 0 22.28 -999 ? O1 EDO A 7 >VAL.A 33 40.81 49.42 -0.40 42.59 49.12 0.78 41.70 49.27 0.19 3 0 18.13 -999 ? C2 EDO A 3 >ASP^A 34 37.40 46.35 -0.86 35.66 45.42 -0.18 36.53 45.89 -0.52 2 0 13.50 -999 ? C1 EDO A 7 >ILE^A 35 41.12 44.00 3.33 42.20 43.27 2.59 41.66 43.63 2.96 3 0 12.62 -999 ? C2 EDO A 3 >GLU^A 36 35.27 42.12 3.83 33.27 41.65 3.28 34.27 41.88 3.55 2 0 9.02 -999 ? C1 EDO A 7 >ARG.A 37 42.76 39.07 6.70 44.61 40.75 4.91 43.68 39.91 5.81 2 0 9.11 -999 ? C2 EDO A 3 >GLY.A 38 37.59 35.46 8.23 37.62 35.26 7.39 37.61 35.36 7.81 1 0 9.11 -999 ? O2 EDO A 3 >GLY.A 39 35.49 32.33 7.86 35.29 33.16 7.87 35.39 32.74 7.87 1 0 11.61 -999 ? O2 EDO A 3 >PRO.A 40 32.14 30.27 6.02 32.72 32.40 6.47 32.43 31.34 6.24 3 0 11.80 -999 ? O2 EDO A 7 >ALA.A 41 29.00 34.31 7.71 27.81 34.87 6.90 28.40 34.59 7.31 2 0 6.18 -999 ? O2 EDO A 7 >LEU.A 42 28.36 32.90 12.32 28.35 31.66 14.12 28.36 32.28 13.22 3 0 9.75 -999 ? O2 EDO A 7 >GLU.A 43 24.35 29.81 8.45 23.28 31.51 7.75 23.82 30.66 8.10 2 0 8.61 -999 ? O2 EDO A 7 >VAL.A 44 23.91 31.37 14.41 23.78 33.25 15.53 23.84 32.31 14.97 3 0 10.08 -999 ? O2 EDO A 7 >GLY.A 45 22.91 28.22 16.23 23.22 28.80 16.70 23.07 28.51 16.46 1 0 14.19 -999 ? O2 EDO A 7 >GLU.A 46 20.18 25.96 21.25 18.64 27.45 21.35 19.41 26.70 21.30 2 0 18.96 -999 ? O2 EDO A 7 >GLU.A 47 25.21 24.26 20.66 25.51 23.00 22.31 25.36 23.63 21.48 2 0 21.91 -999 ? O2 EDO A 7 >ASP.A 48 26.59 30.68 18.37 27.29 29.28 16.94 26.94 29.98 17.65 2 0 13.88 -999 ? O2 EDO A 7 >VAL^A 49 26.68 32.94 22.36 27.17 32.45 24.44 26.93 32.69 23.40 3 0 16.76 -999 ? O2 EDO A 7 >LEU^A 50 24.66 37.30 21.51 24.18 39.27 20.63 24.42 38.28 21.07 3 0 12.72 -999 ? O2 EDO A 7 >VAL^A 51 28.60 38.40 23.89 30.42 37.16 23.64 29.51 37.78 23.77 3 0 16.11 -999 ? C1 EDO A 7 >ALA^A 52 28.15 41.96 22.66 29.51 42.70 22.53 28.83 42.33 22.60 2 0 14.37 -999 ? C1 EDO A 7 >ARG^A 53 21.96 42.62 19.42 19.14 43.88 19.35 20.55 43.25 19.38 2 0 10.47 -999 ? O2 EDO A 2 >SER^A 54 24.83 47.49 20.13 25.59 49.59 21.04 25.21 48.54 20.59 2 0 13.64 -999 ? O1 EDO A 2 >PHE^A 55 20.27 47.85 18.77 18.54 47.35 20.92 19.41 47.60 19.85 3 0 11.11 -999 ? O1 EDO A 2 >ASN.A 56 20.90 53.23 16.40 23.01 53.49 16.69 21.95 53.36 16.55 2 0 11.12 -999 ? O1 EDO A 2 >GLU.A 57 15.84 52.30 19.57 14.87 52.50 21.44 15.36 52.40 20.51 2 0 15.22 -999 ? O1 EDO A 2 >GLU.A 58 17.42 58.37 17.61 16.38 59.86 18.75 16.90 59.11 18.18 2 0 12.65 -999 ? O2 EDO A 6 >ASP.A 59 19.87 59.45 12.52 18.99 58.55 10.81 19.43 59.00 11.66 2 0 7.66 -999 ? O2 EDO A 6 >TYR^A 60 24.12 59.29 17.09 26.38 57.69 17.21 25.25 58.49 17.15 3 0 10.22 -999 ? O2 EDO A 6 >VAL^A 61 25.21 63.19 14.68 24.69 64.56 13.05 24.95 63.87 13.86 3 0 -4.94 -999 ? O2 EDO A 6s >LEU^A 62 29.87 62.65 16.01 31.76 62.73 17.06 30.82 62.69 16.53 3 0 10.32 -999 ? C2 EDO A 6 >ASP^A 63 28.25 68.20 15.73 28.29 70.03 14.76 28.27 69.11 15.25 2 0 8.09 -999 ? C2 EDO A 6 >THR^A 64 33.09 68.38 16.86 34.08 66.78 18.01 33.59 67.58 17.44 2 0 13.25 -999 ? C2 EDO A 6 >ILE^A 65 35.87 72.38 16.59 35.64 73.28 15.48 35.76 72.83 16.04 3 0 15.14 -999 ? C2 EDO A 6 >ALA^A 66 38.87 69.31 14.69 38.93 68.35 13.52 38.90 68.83 14.10 2 0 15.54 -999 ? C2 EDO A 6 >GLN.A 67 41.37 72.71 17.35 40.91 74.75 17.96 41.14 73.73 17.65 2 0 13.66 -999 ? O1 EDO A 4 >TYR.A 68 46.80 69.11 15.17 46.71 66.85 13.59 46.76 67.98 14.38 3 0 11.76 -999 ? O1 EDO A 4 >PRO.A 69 45.25 69.96 21.22 46.01 71.50 19.76 45.63 70.73 20.49 3 0 14.51 -999 ? O1 EDO A 4 >ASN.A 70 50.27 72.91 21.52 49.62 72.93 23.56 49.94 72.92 22.54 2 0 15.65 -999 ? O1 EDO A 4 >ASP.A 71 50.66 72.75 16.33 51.60 72.89 14.44 51.13 72.82 15.38 2 0 7.53 -999 ? O1 EDO A 4 >PRO.A 72 49.23 78.11 16.22 48.80 76.26 15.07 49.01 77.19 15.64 3 0 7.18 -999 ? O1 EDO A 4 >THR.A 73 49.87 75.36 11.33 51.68 74.23 10.90 50.78 74.80 11.12 2 0 -4.19 -999 ? O1 EDO A 4s >LEU.A 74 47.14 76.63 7.60 46.43 78.56 8.25 46.78 77.60 7.93 3 0 -3.77 -999 ? O1 EDO A 4s >GLY.A 75 46.15 72.77 6.22 46.13 72.43 6.90 46.14 72.60 6.56 1 0 6.88 -999 ? O1 EDO A 4 >LYS^A 76 45.88 69.30 7.80 50.81 65.50 8.07 48.34 67.40 7.93 2 0 11.76 -999 ? C1 EDO A 4 >LEU^A 77 42.27 68.13 10.49 41.74 70.10 11.21 42.01 69.11 10.85 3 0 12.16 -999 ? O1 EDO A 4 >THR^A 78 44.32 63.80 11.05 46.05 62.80 10.39 45.18 63.30 10.72 2 0 15.50 -999 ? O1 EDO A 4 >PHE^A 79 39.83 63.68 12.76 38.15 64.60 10.73 38.99 64.14 11.75 3 0 15.07 -999 ? C2 EDO A 6 >MET?A 80 40.03 58.97 14.21 40.12 56.80 17.18 40.07 57.88 15.70 2 0 19.91 -999 ? C2 EDO A 6 >ILE^A 81 35.39 58.06 14.20 34.75 59.29 14.51 35.07 58.68 14.36 3 0 13.95 -999 ? C2 EDO A 6 >ASP^A 82 35.74 55.72 19.54 37.77 55.75 20.25 36.75 55.73 19.90 2 0 20.14 -999 ? C2 EDO A 6 >LEU.A 83 32.63 53.01 15.24 32.91 53.68 13.22 32.77 53.35 14.23 3 0 13.91 -999 ? O1 EDO A 7 >LYS.A 84 29.64 53.37 18.86 33.10 55.60 23.68 31.37 54.49 21.27 2 0 19.67 -999 ? O2 EDO A 6 >ASN.A 85 25.34 51.43 18.17 26.32 51.00 16.32 25.83 51.22 17.24 2 0 10.68 -999 ? O1 EDO A 2 >GLN.A 86 23.35 56.64 20.70 22.24 58.41 21.08 22.80 57.53 20.89 2 0 13.40 -999 ? O2 EDO A 6 >GLN^A 87 19.34 51.78 21.56 18.88 53.05 23.16 19.11 52.41 22.36 2 0 16.00 -999 ? O1 EDO A 2 >LYS^A 88 23.04 47.98 24.30 24.64 45.92 29.68 23.84 46.95 26.99 2 0 21.17 -999 ? O1 EDO A 2 >ASP.A 89 21.73 43.44 23.32 20.47 41.73 23.53 21.10 42.58 23.43 2 0 14.95 -999 ? O2 EDO A 2 >GLN.A 90 18.48 46.17 28.01 19.91 47.45 28.91 19.20 46.81 28.46 2 0 20.06 -999 ? O1 EDO A 2 >ASN.A 91 20.62 39.60 27.18 18.53 39.95 27.07 19.58 39.78 27.12 2 0 18.63 -999 ? O2 EDO A 2 >VAL.A 92 25.06 41.38 27.35 25.14 41.94 25.22 25.10 41.67 26.28 3 0 17.69 -999 ? C1 EDO A 7 >ALA.A 93 27.81 42.99 29.44 29.20 42.38 29.69 28.50 42.69 29.57 2 0 21.32 -999 ? C1 EDO A 7 >ASP.A 94 28.85 47.68 30.13 27.11 48.35 31.11 27.98 48.01 30.62 2 0 23.28 -999 ? O1 EDO A 2 >PHE.A 95 30.28 46.24 24.15 28.51 46.36 21.95 29.40 46.30 23.05 3 0 15.43 -999 ? C1 EDO A 7 >ASN.A 96 34.45 50.39 24.52 35.63 50.15 26.30 35.04 50.27 25.41 2 0 20.49 -999 ? O2 EDO A 3 >GLY.A 97 30.88 50.05 21.58 30.57 50.18 22.29 30.72 50.11 21.94 1 0 15.87 -999 ? O1 EDO A 7 >VAL.A 98 27.89 51.48 23.47 26.47 50.37 24.71 27.18 50.93 24.09 3 0 17.31 -999 ? O1 EDO A 2 >GLY.A 99 27.44 55.22 23.36 27.37 54.90 22.58 27.41 55.06 22.97 1 0 17.48 -999 ? O2 EDO A 6 >LYS.A 100 27.95 58.06 20.87 24.05 62.66 22.82 26.00 60.36 21.85 2 0 13.70 -999 ? O2 EDO A 6 >SER.A 101 30.90 57.97 18.44 30.19 56.58 16.58 30.54 57.28 17.51 2 0 12.94 -999 ? O2 EDO A 6 >LYS^A 102 33.65 60.45 19.21 36.57 58.45 24.43 35.11 59.45 21.82 2 0 20.92 -999 ? C2 EDO A 6 >LEU^A 103 36.18 63.29 16.58 37.29 64.76 15.35 36.73 64.03 15.97 3 0 14.32 -999 ? C2 EDO A 6 >THR^A 104 40.19 62.14 18.63 40.82 60.72 20.17 40.50 61.43 19.40 2 0 20.52 -999 ? C2 EDO A 6 >MET?A 105 43.08 64.04 17.05 41.71 66.73 15.53 42.39 65.38 16.29 2 0 15.54 -999 ? O1 EDO A 4 >SER^A 106 46.33 62.35 16.09 47.46 63.37 14.19 46.90 62.86 15.14 2 0 15.52 -999 ? O1 EDO A 4 >LEU^A 107 50.65 62.24 18.25 50.99 60.76 19.78 50.82 61.50 19.02 3 0 19.08 -999 ? O2 EDO A 4 >GLY^A 108 50.28 66.15 15.87 50.09 65.55 15.36 50.19 65.85 15.61 1 0 13.50 -999 ? O1 EDO A 4 >TYR^A 109 50.50 69.85 10.94 50.10 70.97 8.41 50.30 70.41 9.67 3 0 7.20 -999 ? O1 EDO A 4 >LYS^A 110 53.26 65.63 11.45 57.71 68.18 8.21 55.49 66.90 9.83 2 0 9.80 -999 ? O2 EDO A 4 >ASP^A 111 52.86 62.58 14.93 53.26 60.68 15.76 53.06 61.63 15.35 2 0 17.99 -999 ? O2 EDO A 4 >GLY^A 112 49.49 60.31 12.39 49.99 60.08 12.98 49.74 60.19 12.68 1 0 17.67 -999 ? O1 EDO A 4 >ASN^A 113 51.16 57.60 16.11 52.41 56.32 14.95 51.78 56.96 15.53 2 0 20.35 -999 ? C1 EDO A 3 >TYR^A 114 45.34 58.08 16.88 44.31 59.32 14.58 44.83 58.70 15.73 3 0 20.91 -999 ? O1 EDO A 4 >PRO^A 115 46.52 60.16 22.05 47.92 58.56 21.35 47.22 59.36 21.70 3 0 22.63 -999 ? O1 EDO A 4 >SER^A 116 48.18 55.02 23.79 49.40 55.29 25.88 48.79 55.15 24.83 2 0 22.51 -999 ? C2 EDO A 3 >GLU^A 117 46.45 57.24 28.04 48.26 58.12 27.34 47.35 57.68 27.69 2 0 25.46 -999 ? C2 EDO A 3 >SER^A 118 43.11 56.66 22.92 44.42 57.63 21.12 43.76 57.15 22.02 2 0 21.94 -999 ? C2 EDO A 3 >GLN^A 119 46.08 53.72 20.29 47.96 53.01 19.56 47.02 53.37 19.92 2 0 17.31 -999 ? C2 EDO A 3 >VAL^A 120 40.68 51.69 22.80 39.65 52.84 24.32 40.16 52.27 23.56 3 0 18.90 -999 ? C2 EDO A 3 >PRO^A 121 40.16 47.49 23.67 39.47 48.90 22.09 39.81 48.20 22.88 3 0 15.52 -999 ? C2 EDO A 3 >ILE^A 122 34.63 47.83 19.81 33.63 47.31 18.85 34.13 47.57 19.33 3 0 14.55 -999 ? C1 EDO A 7 >TYR^A 123 34.26 42.40 23.16 33.38 40.26 24.73 33.82 41.33 23.94 3 0 15.32 -999 ? O2 EDO A 3 >THR^A 124 38.18 42.78 25.18 39.50 43.88 26.56 38.84 43.33 25.87 2 0 15.39 -999 ? O2 EDO A 3 >SER^A 125 38.55 39.01 25.17 38.87 36.80 24.23 38.71 37.91 24.70 2 0 11.51 -999 ? O2 EDO A 3 >GLN^A 126 38.29 38.74 29.87 39.95 39.95 30.38 39.12 39.35 30.12 2 0 17.23 -999 ? O2 EDO A 3 >ASP^A 127 38.64 32.74 26.81 38.96 30.64 26.47 38.80 31.69 26.64 2 0 14.55 -999 ? O2 EDO A 3 >VAL^A 128 42.57 32.79 24.09 44.56 31.85 24.03 43.56 32.32 24.06 3 0 10.65 -999 ? O2 EDO A 3 >THR^A 129 40.68 29.67 22.91 40.63 28.28 24.58 40.65 28.98 23.75 2 0 13.61 -999 ? O2 EDO A 3 >ALA^A 130 37.53 31.64 21.97 36.94 32.87 22.68 37.24 32.26 22.33 2 0 11.82 -999 ? O2 EDO A 3 >LYS^A 131 36.61 31.84 18.26 39.63 28.32 15.54 38.12 30.08 16.90 2 0 9.32 -999 ? O2 EDO A 3 >TYR^A 132 35.48 36.23 19.26 36.13 36.40 22.00 35.81 36.32 20.63 3 0 10.78 -999 ? O2 EDO A 3 >ALA^A 133 32.07 35.92 14.62 30.95 34.94 14.20 31.51 35.43 14.41 2 0 9.87 -999 ? O2 EDO A 7 >VAL^A 134 31.07 39.52 13.89 32.47 41.24 14.25 31.77 40.38 14.07 3 0 8.09 -999 ? C1 EDO A 7 >LYS^A 135 27.98 40.94 12.18 25.64 36.18 10.69 26.81 38.56 11.44 2 0 4.50 -999 ? O2 EDO A 7 >LEU^A 136 29.19 45.29 12.11 30.97 46.00 11.03 30.08 45.65 11.57 3 0 -6.21 -999 ? C1 EDO A 7s >ARG^A 137 23.05 48.04 7.69 20.68 48.99 6.04 21.86 48.52 6.87 2 0 -4.19 -999 ? O1 EDO A 2s >LEU^A 138 29.45 51.06 9.51 30.52 52.81 10.23 29.98 51.94 9.87 3 0 10.05 -999 ? O1 EDO A 7 >LYS^A 139 25.63 53.42 7.71 20.83 55.19 5.78 23.23 54.31 6.74 2 0 9.77 -999 ? O1 EDO A 2 >GLY^A 140 25.95 57.18 7.78 26.28 56.93 7.09 26.12 57.06 7.44 1 0 8.16 -999 ? O2 EDO A 6 >GLU^A 141 27.43 62.00 4.71 26.05 63.32 3.83 26.74 62.66 4.27 2 0 4.77 -999 ? O1 EDO A 6 >LEU^A 142 32.44 61.55 6.88 34.32 62.25 7.75 33.38 61.90 7.31 3 0 10.12 -999 ? C2 EDO A 6 >LEU^A 143 29.38 66.52 6.45 27.34 65.73 6.34 28.36 66.12 6.39 3 0 4.82 -999 ? C1 EDO A 6 >VAL^A 144 33.39 68.62 6.51 34.87 68.59 4.89 34.13 68.60 5.70 3 0 10.68 -999 ? C1 EDO A 6 >SER^A 145 31.97 72.10 7.03 31.10 71.88 9.28 31.54 71.99 8.16 2 0 8.94 -999 ? C1 EDO A 6 >GLY^A 146 32.19 74.84 4.43 32.34 74.03 4.28 32.27 74.44 4.36 1 0 12.16 -999 ? C1 EDO A 6 >ASP^A 147 33.86 75.70 0.23 34.05 77.72 0.67 33.96 76.71 0.45 2 0 16.70 -999 ? C1 EDO A 6 >GLU^A 148 37.41 77.39 3.46 38.34 79.19 3.82 37.88 78.29 3.64 2 0 13.16 -999 ? O1 EDO A 4 >TRP^A 149 38.28 73.08 6.24 41.82 72.02 7.51 40.05 72.55 6.87 3 0 11.70 -999 ? O1 EDO A 4 >MET?A 150 38.47 68.03 1.54 41.47 66.60 -0.03 39.97 67.32 0.75 2 0 16.38 -999 ? C1 EDO A 4 >ILE^A 151 37.50 63.45 2.68 36.47 62.71 3.21 36.99 63.08 2.94 3 0 14.30 -999 ? O1 EDO A 6 >ASP^A 152 43.51 63.64 2.67 45.30 62.73 1.97 44.41 63.18 2.32 2 0 16.69 -999 ? C1 EDO A 4 >TYR^A 153 43.38 58.82 4.55 44.63 58.74 7.05 44.00 58.78 5.80 3 0 19.94 -999 ? C1 EDO A 4 >VAL^A 154 38.81 57.92 5.04 36.62 58.33 4.81 37.71 58.13 4.93 3 0 16.09 -999 ? C2 EDO A 6 >TYR^A 155 40.87 53.40 6.42 43.17 53.18 7.98 42.02 53.29 7.20 3 0 17.49 -999 ? C2 EDO A 3 >ALA^A 156 36.56 51.91 8.31 35.04 51.62 8.14 35.80 51.77 8.23 2 0 12.93 -999 ? O1 EDO A 7 >GLN^A 157 40.90 48.38 10.23 42.85 48.91 9.64 41.88 48.64 9.94 2 0 12.48 -999 ? C2 EDO A 3 >LEU^A 158 36.59 45.21 11.86 35.39 44.10 13.20 35.99 44.65 12.53 3 0 11.04 -999 ? C1 EDO A 7 >ALA^A 159 41.03 44.60 13.44 42.08 45.62 12.95 41.56 45.11 13.20 2 0 8.95 -999 ? C2 EDO A 3 >SER^A 160 42.78 42.95 16.39 44.24 41.20 15.66 43.51 42.08 16.02 2 0 4.75 -999 ? C2 EDO A 3 >LEU^A 161 46.67 45.60 15.47 48.19 44.12 15.93 47.43 44.86 15.70 3 0 8.39 -999 ? C1 EDO A 3 >PHE^A 162 44.52 51.80 17.52 43.43 54.36 17.09 43.97 53.08 17.31 3 0 -16.45 -999 ? C2 EDO A 3s >GLN^A 163 46.35 53.68 12.12 46.82 55.72 12.40 46.58 54.70 12.26 2 0 18.67 -999 ? C2 EDO A 3 >PRO^A 164 46.42 47.16 11.64 47.76 48.92 12.09 47.09 48.04 11.87 3 0 -11.17 -999 ? C2 EDO A 3s >TYR^A 165 50.12 52.16 7.50 49.82 53.44 5.02 49.97 52.80 6.26 3 0 17.66 -999 ? C1 EDO A 3 >PRO^A 166 51.75 48.90 4.46 50.37 49.09 6.22 51.06 49.00 5.34 3 0 15.09 -999 ? C1 EDO A 3 >PRO^A 167 45.40 49.34 6.29 47.05 47.80 6.57 46.23 48.57 6.43 3 0 13.37 -999 ? C2 EDO A 3 >ALA^A 168 46.61 44.94 3.84 46.72 45.34 2.35 46.67 45.14 3.09 2 0 13.71 -999 ? C1 EDO A 3 >ASN^A 169 51.20 44.16 5.30 51.95 44.95 3.43 51.57 44.56 4.36 2 0 13.74 -999 ? C1 EDO A 3 >PHE^A 170 49.25 44.14 9.93 51.47 45.74 10.58 50.36 44.94 10.26 3 0 9.37 -999 ? C1 EDO A 3 >PRO^A 171 48.27 38.04 9.62 46.75 39.56 8.94 47.51 38.80 9.28 3 0 -4.43 -999 ? C1 EDO A 3s >GLU^A 172 46.94 40.90 13.90 48.70 40.27 12.97 47.82 40.58 13.44 2 0 -4.01 -999 ? C1 EDO A 3s >VAL^A 173 43.00 43.26 9.86 43.44 45.11 8.78 43.22 44.19 9.32 3 0 8.25 -999 ? C2 EDO A 3 >PHE^A 174 39.49 40.63 11.89 40.92 39.46 13.98 40.20 40.04 12.93 3 0 5.59 -999 ? C2 EDO A 3 >MET?A 175 37.77 44.36 7.55 33.92 46.20 7.63 35.84 45.28 7.59 2 0 9.01 -999 ? C1 EDO A 7 >CYH^A 176 39.18 47.41 5.84 41.45 48.98 5.40 40.32 48.19 5.62 2 0 14.64 -999 ? C2 EDO A 3 >LYS^A 177 37.02 49.59 3.59 33.78 45.27 2.32 35.40 47.43 2.95 2 0 10.52 -999 ? C1 EDO A 7 >GLY^A 178 38.42 52.85 2.28 38.00 52.48 1.75 38.21 52.67 2.01 1 0 17.46 -999 ? O1 EDO A 7 >GLY^A 179 37.69 55.59 -0.20 37.14 55.00 0.09 37.42 55.29 -0.05 1 0 18.93 -999 ? O1 EDO A 6 >MET?A 180 35.23 54.56 -2.94 34.77 57.13 -5.29 35.00 55.84 -4.11 2 0 18.78 -999 ? O1 EDO A 6 >LYS^A 181 35.04 51.13 -1.29 36.34 48.02 -5.51 35.69 49.57 -3.40 2 0 18.46 -999 ? O1 EDO A 7 >LEU^A 182 34.46 53.65 2.83 33.87 54.13 4.86 34.17 53.89 3.84 3 0 14.67 -999 ? O1 EDO A 7 >GLY^A 183 31.20 55.11 0.29 31.87 55.20 -0.12 31.54 55.16 0.08 1 0 14.85 -999 ? O1 EDO A 6 >THR^A 184 30.23 57.74 -2.21 28.16 57.26 -2.57 29.20 57.50 -2.39 2 0 13.68 -999 ? O1 EDO A 6 >PHE^A 185 34.19 60.63 -1.72 36.01 59.27 -0.14 35.10 59.95 -0.93 3 0 15.20 -999 ? O1 EDO A 6 >ASP^A 186 29.73 65.57 -2.60 31.23 66.67 -1.57 30.48 66.12 -2.08 2 0 11.44 -999 ? O1 EDO A 6 >SER^A 187 32.09 66.42 -6.21 30.22 67.09 -7.58 31.15 66.75 -6.89 2 0 15.98 -999 ? O1 EDO A 6 >PHE^A 188 33.65 70.55 -4.25 32.84 72.42 -6.14 33.25 71.49 -5.19 3 0 16.45 -999 ? O1 EDO A 6 >ARG^A 189 38.04 63.35 -3.06 39.02 60.69 -1.75 38.53 62.02 -2.41 2 0 18.50 -999 ? O1 EDO A 6 >ARG^A 190 32.70 70.86 0.10 32.77 73.17 -1.94 32.74 72.01 -0.92 2 0 14.65 -999 ? O1 EDO A 6 >THR^A 191 31.20 64.34 2.16 29.32 65.23 1.48 30.26 64.78 1.82 2 0 7.95 -999 ? O1 EDO A 6 >CYH^A 192 31.37 60.58 2.22 32.89 58.23 2.20 32.13 59.41 2.21 2 0 13.02 -999 ? O1 EDO A 6 >THR^A 193 28.08 58.65 2.48 26.21 59.58 1.86 27.14 59.11 2.17 2 0 8.57 -999 ? O1 EDO A 6 >PHE^A 194 29.77 55.49 5.59 29.70 56.83 8.06 29.74 56.16 6.83 3 0 11.03 -999 ? O2 EDO A 6 >ASP^A 195 25.14 51.94 3.41 23.65 50.66 4.29 24.40 51.30 3.85 2 0 7.31 -999 ? O1 EDO A 2 >ILE^A 196 30.33 49.09 4.76 31.44 49.81 5.09 30.88 49.45 4.92 3 0 9.12 -999 ? O1 EDO A 7 >THR^A 197 28.25 45.44 6.21 26.47 44.83 5.19 27.36 45.13 5.70 2 0 -3.83 -999 ? O1 EDO A 7s >TYR^A 198 32.89 42.29 8.54 34.94 40.42 9.14 33.92 41.35 8.84 3 0 -7.93 -999 ? C1 EDO A 7s >ASP^A 199 28.18 38.98 7.79 26.96 37.46 8.63 27.57 38.22 8.21 2 0 -3.39 -999 ? O2 EDO A 7s >ARG^A 200 33.19 36.92 5.89 35.62 36.85 3.93 34.41 36.88 4.91 2 0 11.61 -999 ? C2 EDO A 7 >SER^A 201 33.53 34.08 11.49 33.10 32.08 10.17 33.32 33.08 10.83 2 0 11.65 -999 ? O2 EDO A 7 >ASP^A 202 36.94 31.21 11.78 35.55 29.72 11.24 36.25 30.47 11.51 2 0 11.38 -999 ? O2 EDO A 3 >LEU^A 203 37.56 36.58 14.22 37.00 37.62 12.41 37.28 37.10 13.32 3 0 7.28 -999 ? O2 EDO A 3 >SER^A 204 40.84 35.22 17.07 41.56 32.89 16.79 41.20 34.05 16.93 2 0 -5.10 -999 ? O2 EDO A 3s >PHE^A 205 39.59 39.51 18.95 36.89 39.60 19.59 38.24 39.56 19.27 3 0 8.70 -999 ? O2 EDO A 3 >SER^A 206 42.93 39.67 22.44 44.38 40.82 24.04 43.66 40.24 23.24 2 0 10.90 -999 ? O2 EDO A 3 >GLN^A 207 42.65 43.98 23.64 43.97 45.55 24.24 43.31 44.77 23.94 2 0 13.75 -999 ? O2 EDO A 3 >LEU^A 208 37.61 43.26 18.77 36.57 42.58 16.99 37.09 42.92 17.88 3 0 10.64 -999 ? O2 EDO A 3 >TYR^A 209 41.43 47.89 18.17 43.24 47.45 20.28 42.34 47.67 19.23 3 0 12.37 -999 ? C2 EDO A 3 >PHE^A 210 34.00 48.85 14.28 32.14 49.26 12.22 33.07 49.06 13.25 3 0 10.91 -999 ? O1 EDO A 7 >ASN^A 211 38.61 53.09 14.47 39.00 52.50 16.47 38.81 52.79 15.47 2 0 16.77 -999 ? C2 EDO A 3 >LEU^A 212 36.20 56.29 10.84 34.32 55.92 9.82 35.26 56.10 10.33 3 0 14.72 -999 ? C2 EDO A 6 >PHE^A 213 42.10 54.92 11.35 42.58 53.34 13.57 42.34 54.13 12.46 3 0 17.20 -999 ? C2 EDO A 3 >ILE^A 214 39.19 60.91 8.95 37.89 61.34 8.89 38.54 61.13 8.92 3 0 15.05 -999 ? C2 EDO A 6 >ASN^A 215 44.14 62.57 6.66 45.40 64.32 6.63 44.77 63.44 6.64 2 0 14.26 -999 ? C1 EDO A 4 >LEU^A 216 40.49 67.09 6.54 38.51 66.46 7.26 39.50 66.77 6.90 3 0 15.48 -999 ? O1 EDO A 4 >ALA^A 217 43.60 68.55 3.65 44.35 67.96 2.42 43.97 68.25 3.04 2 0 12.71 -999 ? C1 EDO A 4 >GLY^A 218 42.60 72.20 3.43 43.40 72.21 3.59 43.00 72.21 3.51 1 0 10.85 -999 ? O1 EDO A 4 >GLN^A 219 42.58 76.28 1.37 44.26 75.21 0.63 43.42 75.74 1.00 2 0 10.10 -999 ? C1 EDO A 4 >LYS^A 220 42.62 76.61 7.42 41.31 81.26 5.39 41.96 78.94 6.40 2 0 10.42 -999 ? O1 EDO A 4 >ARG^A 221 43.98 75.93 14.34 45.14 76.35 17.12 44.56 76.14 15.73 2 0 10.10 -999 ? O1 EDO A 4 >GLU^A 222 38.96 75.89 12.97 38.40 76.95 14.63 38.68 76.42 13.80 2 0 13.51 -999 ? O1 EDO A 4 >ASN^A 223 37.27 71.56 9.64 35.52 71.72 8.40 36.39 71.64 9.02 2 0 12.66 -999 ? C1 EDO A 6 >ARG^A 224 30.10 72.79 12.45 27.09 73.03 12.80 28.59 72.91 12.62 2 0 8.49 -999 ? C1 EDO A 6 >VAL^A 225 33.42 67.94 11.46 35.14 66.58 11.17 34.28 67.26 11.31 3 0 10.38 -999 ? C2 EDO A 6 >ARG^A 226 27.25 68.72 11.37 25.82 69.83 8.89 26.54 69.28 10.13 2 0 -3.74 -999 ? C1 EDO A 6s >LEU^A 227 30.62 61.46 12.03 31.26 59.48 11.32 30.94 60.47 11.68 3 0 8.91 -999 ? C2 EDO A 6 >ARG^A 228 22.50 61.34 9.38 23.42 61.95 6.48 22.96 61.64 7.93 2 0 -3.96 -999 ? O2 EDO A 6s >ILE^A 229 26.04 56.92 13.57 27.07 55.96 13.15 26.55 56.44 13.36 3 0 9.80 -999 ? O2 EDO A 6 >ASP^A 230 21.97 55.83 9.33 22.14 57.46 7.94 22.06 56.64 8.64 2 0 7.48 -999 ? O2 EDO A 6 >LYS^A 231 19.78 54.22 12.89 15.52 54.89 9.73 17.65 54.56 11.31 2 0 10.27 -999 ? O1 EDO A 2 >GLU^A 232 19.05 51.20 8.63 18.45 53.23 8.42 18.75 52.21 8.53 2 0 7.58 -999 ? O1 EDO A 2 >SER^A 233 24.01 50.84 12.18 25.11 52.85 11.32 24.56 51.84 11.75 2 0 8.63 -999 ? O1 EDO A 2 >TYR^A 234 23.55 45.85 13.56 23.75 43.79 11.70 23.65 44.82 12.63 3 0 4.78 -999 ? O1 EDO A 7s >PHE^A 235 29.69 45.78 16.92 31.92 44.21 17.51 30.80 44.99 17.22 3 0 10.29 -999 ? C1 EDO A 7 >GLU^A 236 24.74 41.89 16.50 23.19 40.78 15.58 23.97 41.33 16.04 2 0 7.31 -999 ? O2 EDO A 7 >LEU^A 237 30.90 40.41 19.34 33.02 39.84 19.47 31.96 40.13 19.41 3 0 12.46 -999 ? C1 EDO A 7 >TYR^A 238 27.36 35.81 17.45 24.91 36.99 16.83 26.13 36.40 17.14 3 0 9.49 -999 ? O2 EDO A 7 >GLU^A 239 32.41 34.09 22.92 32.60 33.52 24.98 32.50 33.80 23.95 2 0 16.25 -999 ? O2 EDO A 3 >GLN^A 240 31.96 31.28 16.08 33.20 31.11 14.35 32.58 31.20 15.21 2 0 12.34 -999 ? O2 EDO A 3 >ALA^B 25 64.25 64.63 37.72 63.34 65.83 38.03 63.80 65.23 37.87 2 0 24.10 -999 ? O2 EDO B 1 >ILE^B 26 66.25 64.75 33.24 66.84 63.92 32.25 66.54 64.33 32.74 3 0 22.89 -999 ? O2 EDO B 1 >TYR^B 27 65.52 71.01 36.79 64.86 73.58 37.62 65.19 72.29 37.21 3 0 17.87 -999 ? O2 EDO B 1 >TYR^B 28 68.20 70.02 30.95 68.91 67.41 30.23 68.55 68.71 30.59 3 0 18.02 -999 ? O2 EDO B 1 >PRO^B 29 68.32 74.49 36.29 67.67 74.71 34.13 68.00 74.60 35.21 3 0 13.86 -999 ? O2 EDO B 1 >VAL^B 30 69.07 78.55 32.72 69.98 78.72 30.75 69.52 78.63 31.73 3 0 9.21 -999 ? O2 EDO B 1 >GLY^B 31 69.07 81.77 34.78 69.42 81.78 34.04 69.24 81.77 34.41 1 0 8.09 -999 ? O1 EDO B 1 >ASP^B 32 70.44 86.41 35.14 68.65 86.73 36.28 69.54 86.57 35.71 2 0 -7.05 -999 ? O1 EDO B 1s >VAL^B 33 72.64 84.22 31.32 73.28 82.12 31.25 72.96 83.17 31.28 3 0 -3.65 -999 ? O2 EDO B 1s >ASP^B 34 73.83 87.60 28.45 73.70 88.69 26.65 73.76 88.14 27.55 2 0 -5.81 -999 ? O1 EDO B 1s >ILE^B 35 75.91 82.49 25.90 76.35 81.20 26.13 76.13 81.85 26.01 3 0 6.03 -999 ? O2 EDO B 1 >GLU^B 36 75.53 87.32 22.24 75.26 89.18 21.25 75.39 88.25 21.74 2 0 8.57 -999 ? C2 EDO B 5 >ARG^B 37 80.77 80.06 20.46 83.40 78.56 20.14 82.08 79.31 20.30 2 0 14.71 -999 ? O2 EDO B 1 >GLY^B 38 80.91 84.36 16.77 81.31 84.85 17.32 81.11 84.60 17.05 1 0 12.94 -999 ? C2 EDO B 5 >GLY^B 39 82.79 86.85 14.66 82.00 86.85 15.00 82.39 86.85 14.83 1 0 13.08 -999 ? C2 EDO B 5 >PRO^B 40 83.94 90.86 14.21 81.99 89.85 14.56 82.96 90.36 14.38 3 0 12.11 -999 ? C1 EDO B 5 >ALA^B 41 78.42 91.73 13.00 77.68 93.00 13.44 78.05 92.37 13.22 2 0 6.48 -999 ? C1 EDO B 5 >LEU^B 42 78.05 89.99 8.52 78.71 89.24 6.58 78.38 89.61 7.55 3 0 10.20 -999 ? O1 EDO B 5 >GLU^B 43 78.85 96.76 6.34 80.10 98.47 6.44 79.48 97.61 6.39 2 0 12.12 -999 ? O1 EDO B 5 >VAL^B 44 76.74 92.51 4.23 74.80 91.49 4.09 75.77 92.00 4.16 3 0 10.28 -999 ? O1 EDO B 5 >GLY^B 45 78.54 92.74 0.90 77.97 92.15 0.94 78.25 92.44 0.92 1 0 14.35 -999 ? O1 EDO B 5 >ASP^B 48 77.47 88.29 2.03 79.35 88.75 2.82 78.41 88.52 2.42 2 0 14.21 -999 ? O1 EDO B 5 >VAL^B 49 74.37 85.47 -0.01 74.34 83.98 -1.63 74.36 84.73 -0.82 3 0 17.01 -999 ? O1 EDO B 5 >LEU^B 50 70.04 86.81 1.81 68.45 87.37 3.22 69.25 87.09 2.51 3 0 12.71 -999 ? O1 EDO B 5 >VAL^B 51 70.11 82.00 2.23 72.02 81.01 2.75 71.07 81.50 2.49 3 0 15.85 -999 ? O2 EDO B 5 >ALA^B 52 67.25 82.31 4.71 67.36 81.26 5.81 67.30 81.78 5.26 2 0 13.84 -999 ? O2 EDO B 5 >ARG^B 53 65.09 88.94 4.96 62.61 90.77 4.96 63.85 89.85 4.96 2 0 9.96 -999 ? C2 EDO B 8 >SER^B 54 61.74 85.25 7.81 62.15 84.19 9.93 61.94 84.72 8.87 2 0 11.28 -999 ? O2 EDO A 4 >PHE^B 55 59.40 89.39 6.79 58.03 89.33 4.36 58.71 89.36 5.57 3 0 11.71 -999 ? C2 EDO B 8 >ASN^B 56 56.08 89.25 11.73 56.87 87.44 12.53 56.47 88.35 12.13 2 0 11.13 -999 ? O2 EDO B 8 >GLU^B 57 53.97 91.58 6.55 53.09 90.80 4.79 53.53 91.19 5.67 2 0 13.17 -999 ? C2 EDO A 4 >GLU^B 58 49.49 91.73 10.73 49.21 93.83 10.93 49.35 92.78 10.83 2 0 15.60 -999 ? C2 EDO B 8 >ASP^B 59 51.44 91.14 17.10 52.36 93.00 17.57 51.90 92.07 17.34 2 0 12.81 -999 ? O2 EDO B 8 >TYR^B 60 52.39 84.19 15.92 51.95 81.42 16.22 52.17 82.81 16.07 3 0 9.27 -999 ? O1 EDO A 4 >VAL^B 61 49.59 85.23 19.26 48.26 86.47 20.53 48.93 85.85 19.90 3 0 14.09 -999 ? O1 EDO A 4 >LEU^B 62 51.13 80.78 20.11 51.53 78.62 20.14 51.33 79.70 20.12 3 0 11.73 -999 ? O1 EDO A 4 >ASP^B 63 45.93 80.82 22.97 45.85 82.93 23.29 45.89 81.88 23.13 2 0 16.30 -999 ? O1 EDO A 4 >THR^B 64 48.33 76.90 24.27 50.38 77.37 24.73 49.36 77.14 24.50 2 0 16.10 -999 ? O1 EDO A 4 >ILE^B 65 46.00 73.40 26.51 45.72 72.92 27.11 45.86 73.16 26.81 3 0 19.26 -999 ? O1 EDO A 4 >ALA^B 66 50.41 73.09 28.64 51.43 74.07 29.19 50.92 73.58 28.92 2 0 20.87 -999 ? O1 EDO A 4 >GLN^B 67 47.69 69.45 29.29 47.15 67.44 28.74 47.42 68.44 29.02 2 0 22.75 -999 ? O1 EDO A 4 >TYR^B 68 53.69 66.51 31.73 56.07 67.94 31.73 54.88 67.22 31.73 3 0 25.42 -999 ? O2 EDO A 4 >PRO^B 69 49.91 64.48 26.94 49.40 64.41 29.11 49.65 64.45 28.03 3 0 23.42 -999 ? O1 EDO A 4 >ASN^B 70 47.00 60.41 30.73 45.86 60.69 28.92 46.43 60.55 29.82 2 0 26.77 -999 ? O1 EDO A 4 >ASP^B 71 50.99 62.99 33.94 52.30 62.88 35.62 51.64 62.93 34.78 2 0 30.76 -999 ? O1 EDO A 4 >PRO^B 72 47.81 61.69 38.20 48.11 63.51 36.92 47.96 62.60 37.56 3 0 32.66 -999 ? O1 EDO A 4 >THR^B 73 51.05 65.12 39.08 52.92 64.10 39.27 51.98 64.61 39.17 2 0 32.29 -999 ? O2 EDO B 1 >LEU^B 74 49.91 69.16 41.41 47.79 69.01 41.69 48.85 69.08 41.55 3 0 32.73 -999 ? O1 EDO B 1 >GLY^B 75 53.10 71.64 39.96 53.18 71.30 39.32 53.14 71.47 39.64 1 0 27.54 -999 ? O1 EDO B 1 >LYS^B 76 55.44 71.52 36.94 60.97 68.62 36.81 58.20 70.07 36.88 2 0 23.06 -999 ? O2 EDO B 1 >LEU^B 77 54.04 73.21 32.82 51.89 72.70 33.01 52.97 72.95 32.92 3 0 24.84 -999 ? O1 EDO A 4 >THR^B 78 58.40 72.00 31.10 60.26 71.11 31.84 59.33 71.56 31.47 2 0 21.11 -999 ? O2 EDO B 1 >PHE^B 79 56.06 74.50 27.83 55.17 76.87 29.00 55.61 75.68 28.42 3 0 20.25 -999 ? O2 EDO A 4 >MET?B 80 59.69 74.45 24.50 60.77 72.91 21.31 60.23 73.68 22.90 2 0 15.42 -999 ? O2 EDO A 4 >ILE^B 81 58.51 78.12 21.82 57.05 78.21 21.86 57.78 78.17 21.84 3 0 14.20 -999 ? O2 EDO A 4 >ASP^B 82 59.17 75.19 16.95 59.70 73.15 17.29 59.44 74.17 17.12 2 0 11.55 -999 ? O2 EDO A 4 >LEU^B 83 61.61 80.68 17.76 61.59 81.54 19.73 61.60 81.11 18.74 3 0 13.78 -999 ? O2 EDO A 4 >LYS^B 84 59.26 80.88 13.69 57.44 74.92 12.35 58.35 77.90 13.02 2 0 5.99 -999 ? O2 EDO A 4 >ASN^B 85 59.27 85.13 11.44 60.48 85.65 13.12 59.88 85.39 12.28 2 0 10.62 -999 ? O2 EDO B 8 >GLN^B 86 53.43 84.58 11.44 52.14 86.17 12.11 52.79 85.37 11.77 2 0 9.25 -999 ? C2 EDO A 4 >GLN^B 87 54.66 86.90 6.12 53.64 87.61 4.44 54.15 87.26 5.28 2 0 10.24 -999 ? C2 EDO A 4 >LYS^B 88 59.34 84.07 4.03 60.31 80.37 -0.52 59.82 82.22 1.76 2 0 11.58 -999 ? C2 EDO A 4 >ASP^B 89 63.02 86.68 2.29 63.83 88.11 0.94 63.43 87.40 1.61 2 0 14.61 -999 ? C2 EDO B 8 >ASN^B 91 65.16 86.53 -2.72 64.41 87.99 -4.04 64.79 87.26 -3.38 2 0 18.98 -999 ? C2 EDO B 8 >VAL^B 92 65.10 82.36 -0.41 65.15 83.27 1.58 65.13 82.81 0.59 3 0 15.06 -999 ? O2 EDO A 4 >ALA^B 93 64.27 78.65 -0.28 65.30 77.50 -0.28 64.79 78.08 -0.28 2 0 14.56 -999 ? O2 EDO A 4 >ASP^B 94 60.54 76.30 1.68 58.81 77.00 0.67 59.67 76.65 1.17 2 0 9.28 -999 ? O2 EDO A 4 >PHE^B 95 63.97 78.85 6.37 63.76 81.52 7.25 63.87 80.19 6.81 3 0 10.88 -999 ? O2 EDO A 4 >ASN^B 96 61.94 74.28 9.79 61.97 72.35 8.91 61.96 73.32 9.35 2 0 9.66 -999 ? O2 EDO A 4 >GLY^B 97 61.81 78.77 10.43 61.30 78.62 9.83 61.56 78.69 10.13 1 0 8.69 -999 ? O2 EDO A 4 >VAL^B 98 58.86 80.11 8.43 58.70 80.96 6.41 58.78 80.53 7.42 3 0 6.34 -999 ? O2 EDO A 4 >GLY^B 99 55.46 79.54 9.94 55.85 80.07 10.43 55.66 79.80 10.19 1 0 -3.52 -999 ? O2 EDO A 4s >LYS^B 100 53.49 79.42 13.16 48.87 80.38 10.74 51.18 79.90 11.95 2 0 -3.89 -999 ? O1 EDO A 4s >SER^B 101 55.56 79.02 16.39 56.89 81.05 16.52 56.22 80.03 16.45 2 0 9.71 -999 ? O2 EDO A 4 >LYS^B 102 54.38 76.02 18.41 55.64 70.82 14.95 55.01 73.42 16.68 2 0 9.34 -999 ? O2 EDO A 4 >LEU^B 103 53.77 74.91 22.91 53.42 74.38 25.00 53.59 74.65 23.95 3 0 15.82 -999 ? O2 EDO A 4 >THR^B 104 55.95 70.87 22.70 57.06 69.74 21.18 56.50 70.31 21.94 2 0 15.21 -999 ? O2 EDO A 4 >MET?B 105 55.92 69.32 26.14 53.45 70.83 27.92 54.69 70.07 27.03 2 0 20.57 -999 ? O2 EDO A 4 >SER^B 106 59.03 67.58 27.54 59.10 67.70 30.00 59.06 67.64 28.77 2 0 24.26 -999 ? O2 EDO A 4 >LEU^B 107 60.32 62.89 27.78 61.33 62.05 26.06 60.82 62.47 26.92 3 0 24.72 -999 ? O2 EDO A 4 >GLY^B 108 57.41 63.97 31.19 58.02 64.52 31.21 57.72 64.25 31.20 1 0 26.63 -999 ? O2 EDO A 4 >TYR^B 109 55.90 65.99 36.83 55.61 67.57 39.10 55.76 66.78 37.97 3 0 28.19 -999 ? O2 EDO B 1 >LYS^B 110 60.41 64.16 35.68 61.72 62.80 40.17 61.06 63.48 37.92 2 0 28.02 -999 ? O2 EDO B 1 >ASP^B 111 62.01 62.96 31.50 63.60 62.60 30.13 62.81 62.78 30.81 2 0 25.72 -999 ? O2 EDO B 1 >GLY^B 112 63.17 67.68 30.74 63.43 66.98 30.41 63.30 67.33 30.58 1 0 21.66 -999 ? O2 EDO B 1 >ASN^B 113 65.15 64.76 27.36 67.12 64.75 28.20 66.13 64.76 27.78 2 0 22.40 -999 ? O2 EDO B 1 >TYR^B 114 62.02 68.83 24.52 61.25 70.80 26.31 61.64 69.81 25.42 3 0 20.25 -999 ? O2 EDO A 4 >PRO^B 115 58.95 64.40 22.46 61.20 64.16 22.54 60.08 64.28 22.50 3 0 20.17 -999 ? O2 EDO A 4 >SER^B 116 63.82 63.07 19.36 63.68 60.73 18.71 63.75 61.90 19.03 2 0 21.84 -999 ? O2 EDO A 4 >GLU^B 117 58.74 63.18 17.20 58.65 61.98 18.91 58.69 62.58 18.05 2 0 19.11 -999 ? O2 EDO A 4 >SER^B 118 60.50 67.23 18.06 60.88 67.29 20.47 60.69 67.26 19.27 2 0 17.22 -999 ? O2 EDO A 4 >GLN^B 119 65.00 67.06 19.80 66.55 66.01 20.82 65.77 66.54 20.31 2 0 21.14 -999 ? O2 EDO A 4 >VAL^B 120 63.71 70.27 14.57 61.90 69.82 13.44 62.81 70.04 14.01 3 0 12.93 -999 ? O2 EDO A 4 >PRO^B 121 67.02 71.03 11.81 65.78 72.20 13.30 66.40 71.62 12.56 3 0 14.58 -999 ? O2 EDO A 4 >ILE^B 122 65.02 77.50 12.14 65.32 78.51 12.98 65.17 78.00 12.56 3 0 12.40 -999 ? O2 EDO A 4 >TYR^B 123 69.03 77.08 7.32 70.46 77.30 4.96 69.74 77.19 6.14 3 0 16.33 -999 ? O2 EDO A 4 >THR^B 124 69.90 72.80 7.55 69.30 70.71 7.58 69.60 71.76 7.57 2 0 16.99 -999 ? O2 EDO A 4 >SER^B 125 73.27 73.57 5.90 75.63 74.12 5.77 74.45 73.84 5.83 2 0 20.66 -999 ? C2 EDO B 5 >ASP^B 127 78.12 74.08 2.17 80.12 74.25 1.59 79.12 74.17 1.88 2 0 24.00 -999 ? C2 EDO B 5 >VAL^B 128 80.21 71.55 5.57 80.63 69.47 6.08 80.42 70.51 5.83 3 0 25.26 -999 ? C2 EDO B 5 >THR^B 129 82.73 74.30 4.80 83.68 73.61 3.01 83.21 73.95 3.90 2 0 25.36 -999 ? C2 EDO B 5 >ALA^B 130 80.29 77.26 4.78 78.83 77.20 4.37 79.56 77.23 4.57 2 0 19.81 -999 ? C2 EDO B 5 >TYR^B 132 76.01 79.85 7.67 75.63 77.66 5.97 75.82 78.76 6.82 3 0 16.28 -999 ? C2 EDO B 5 >ALA^B 133 76.25 85.31 9.63 76.68 86.59 9.00 76.47 85.95 9.32 2 0 9.81 -999 ? C2 EDO B 5 >VAL^B 134 72.96 85.73 11.54 72.01 84.12 12.70 72.49 84.93 12.12 3 0 7.84 -999 ? C2 EDO B 5 >LYS^B 135 70.92 88.87 12.15 74.50 92.55 10.06 72.71 90.71 11.10 2 0 4.83 -999 ? O1 EDO B 5 >LEU^B 136 67.74 86.94 14.81 68.18 85.93 16.72 67.96 86.43 15.77 3 0 -5.99 -999 ? O2 EDO B 5s >ARG^B 137 63.97 93.71 16.87 62.86 96.48 17.71 63.42 95.09 17.29 2 0 -4.07 -999 ? O2 EDO B 8s >LEU^B 138 63.61 87.02 19.67 62.40 85.29 20.29 63.01 86.15 19.98 3 0 10.46 -999 ? O2 EDO B 5 >LYS^B 139 60.52 90.55 20.54 57.75 95.54 20.33 59.14 93.04 20.43 2 0 9.14 -999 ? O2 EDO B 8 >GLY^B 140 57.40 89.51 22.38 57.95 89.72 22.95 57.67 89.62 22.67 1 0 12.40 -999 ? O2 EDO B 8 >GLU^B 141 54.68 89.30 27.57 53.31 90.73 28.28 53.99 90.01 27.93 2 0 18.65 -999 ? O2 EDO B 8 >LEU^B 142 56.51 84.10 27.89 56.47 81.97 28.24 56.49 83.04 28.07 3 0 18.89 -999 ? O1 EDO B 1 >LEU^B 143 51.15 86.06 29.31 51.10 87.85 28.05 51.12 86.96 28.68 3 0 21.50 -999 ? O2 EDO B 8 >VAL^B 144 51.03 82.36 32.14 52.14 82.22 34.06 51.59 82.29 33.10 3 0 23.38 -999 ? O1 EDO B 1 >SER^B 145 47.24 82.42 32.73 46.49 80.18 32.39 46.87 81.30 32.56 2 0 24.24 -999 ? O1 EDO A 4 >GLY^B 146 46.04 83.31 36.22 46.80 83.44 36.01 46.42 83.37 36.11 1 0 -28.53 -999 ? O1 EDO A 4s >ASP^B 147 46.74 83.95 40.72 46.05 85.90 40.34 46.39 84.93 40.53 2 0 -29.52 -999 ? O1 EDO B 1s >GLU^B 148 46.28 79.47 40.83 44.72 78.12 41.07 45.50 78.80 40.95 2 0 -32.31 -999 ? O1 EDO B 1s >TRP^B 149 49.40 77.63 36.56 51.61 74.38 36.72 50.51 76.00 36.64 3 0 26.80 -999 ? O1 EDO B 1 >MET?B 150 55.16 81.35 37.96 57.98 80.19 39.49 56.57 80.77 38.73 2 0 19.30 -999 ? O1 EDO B 1 >ILE^B 151 58.24 82.24 34.28 58.26 82.84 33.01 58.25 82.54 33.64 3 0 16.90 -999 ? O1 EDO B 1 >ASP^B 152 60.72 77.61 37.05 62.53 76.80 37.70 61.63 77.20 37.38 2 0 16.77 -999 ? O1 EDO B 1 >TYR^B 153 64.26 77.42 33.14 64.06 74.94 31.87 64.16 76.18 32.50 3 0 14.93 -999 ? O2 EDO B 1 >VAL^B 154 62.88 80.93 30.32 61.65 82.66 29.69 62.27 81.79 30.01 3 0 13.52 -999 ? O1 EDO B 1 >TYR^B 155 67.24 79.35 28.04 67.92 76.65 27.80 67.58 78.00 27.92 3 0 11.50 -999 ? O2 EDO B 1 >ALA^B 156 66.05 81.80 23.97 65.70 83.11 23.29 65.88 82.46 23.63 2 0 13.12 -999 ? O2 EDO B 1 >GLN^B 157 70.46 77.91 22.76 70.98 76.57 24.31 70.72 77.24 23.53 2 0 12.02 -999 ? O2 EDO B 1 >LEU^B 158 70.72 80.97 18.06 70.71 81.32 15.91 70.71 81.15 16.98 3 0 11.29 -999 ? O2 EDO B 5 >ALA^B 159 72.72 76.73 18.47 72.58 76.03 19.82 72.65 76.38 19.15 2 0 14.87 -999 ? O2 EDO B 1 >SER^B 160 73.95 73.85 16.25 76.35 73.41 16.54 75.15 73.63 16.40 2 0 18.66 -999 ? O2 EDO B 1 >LEU^B 161 73.61 70.79 19.86 75.31 69.51 19.63 74.46 70.15 19.75 3 0 18.83 -999 ? O2 EDO B 1 >PHE^B 162 66.82 70.15 20.49 64.35 70.61 21.69 65.59 70.38 21.09 3 0 18.77 -999 ? O2 EDO A 4 >GLN^B 163 67.62 71.60 26.19 66.07 70.75 27.37 66.84 71.17 26.78 2 0 17.87 -999 ? O2 EDO B 1 >PRO^B 164 73.31 72.89 23.45 72.25 71.32 24.67 72.78 72.11 24.06 3 0 15.12 -999 ? O2 EDO B 1 >TYR^B 165 71.87 71.77 30.69 71.50 73.15 33.04 71.69 72.46 31.87 3 0 13.38 -999 ? O2 EDO B 1 >PRO^B 166 76.71 72.90 31.88 75.08 72.72 30.34 75.90 72.81 31.11 3 0 12.28 -999 ? O2 EDO B 1 >PRO^B 167 72.82 76.54 28.04 74.83 75.52 28.10 73.82 76.03 28.07 3 0 9.81 -999 ? O2 EDO B 1 >ALA^B 168 78.22 77.55 28.68 78.50 78.15 30.10 78.36 77.85 29.39 2 0 7.42 -999 ? O2 EDO B 1 >ASN^B 169 79.93 72.97 28.65 80.19 72.89 30.76 80.06 72.93 29.70 2 0 -12.89 -999 ? O2 EDO B 1s >PHE^B 170 77.51 72.41 24.60 76.90 69.94 25.77 77.21 71.18 25.19 3 0 15.16 -999 ? O2 EDO B 1 >PRO^B 171 82.90 74.68 21.78 80.83 75.42 21.87 81.87 75.05 21.82 3 0 14.85 -999 ? O2 EDO B 1 >GLU^B 172 78.09 72.37 19.03 79.55 71.57 20.35 78.82 71.97 19.69 2 0 17.61 -999 ? O2 EDO B 1 >VAL^B 173 75.77 77.55 21.44 74.78 77.50 23.39 75.27 77.53 22.41 3 0 11.54 -999 ? O2 EDO B 1 >PHE^B 174 75.81 79.61 17.06 76.72 77.49 15.48 76.26 78.55 16.27 3 0 14.79 -999 ? C2 EDO B 5 >MET?B 175 73.28 82.80 21.48 70.06 85.37 20.58 71.67 84.08 21.03 2 0 9.16 -999 ? C2 EDO B 5 >CYH^B 176 71.69 81.96 24.84 71.40 80.15 26.95 71.55 81.06 25.90 2 0 7.95 -999 ? O2 EDO B 1 >LYS^B 177 69.76 84.72 26.60 72.61 88.88 23.96 71.19 86.80 25.28 2 0 8.63 -999 ? O1 EDO B 1 >GLY^B 178 67.87 83.77 29.75 68.19 84.50 29.84 68.03 84.14 29.79 1 0 7.83 -999 ? O1 EDO B 1 >GLY^B 179 66.04 85.28 32.73 66.20 85.60 31.99 66.12 85.44 32.36 1 0 8.62 -999 ? O1 EDO B 1 >MET?B 180 66.63 88.94 33.22 66.35 90.14 37.29 66.49 89.54 35.26 2 0 9.92 -999 ? O1 EDO B 1 >LYS^B 181 69.02 88.83 30.25 74.22 90.00 31.97 71.62 89.41 31.11 2 0 -2.72 -999 ? O1 EDO B 1s >LEU^B 182 65.39 86.42 28.10 64.21 85.55 26.46 64.80 85.99 27.28 3 0 10.89 -999 ? O1 EDO B 1 >GLY^B 183 63.45 90.12 29.33 63.85 89.89 29.99 63.65 90.00 29.66 1 0 11.69 -999 ? O1 EDO B 1 >THR^B 184 61.61 91.95 32.09 61.52 94.11 32.18 61.56 93.03 32.13 2 0 14.58 -999 ? O1 EDO B 1 >PHE^B 185 60.69 88.00 34.67 62.06 86.05 33.25 61.38 87.03 33.96 3 0 13.15 -999 ? O1 EDO B 1 >ASP^B 186 54.93 91.17 36.49 54.49 89.14 36.46 54.71 90.16 36.48 2 0 20.44 -999 ? O1 EDO B 1 >SER^B 187 56.93 90.87 40.44 56.12 93.07 41.11 56.53 91.97 40.78 2 0 21.12 -999 ? O1 EDO B 1 >PHE^B 188 53.12 88.34 41.93 52.41 89.65 44.27 52.76 89.00 43.10 3 0 24.27 -999 ? O1 EDO B 1 >ARG^B 189 60.15 85.80 37.93 62.60 84.51 36.61 61.38 85.15 37.27 2 0 12.89 -999 ? O1 EDO B 1 >ARG^B 190 50.84 86.00 38.04 51.26 84.43 40.78 51.05 85.22 39.41 2 0 24.84 -999 ? O1 EDO B 1 >THR^B 191 55.07 87.31 32.41 53.76 89.07 32.54 54.42 88.19 32.48 2 0 20.72 -999 ? O1 EDO B 1 >CYH^B 192 58.37 87.77 30.58 60.95 87.16 29.85 59.66 87.46 30.21 2 0 13.67 -999 ? O1 EDO B 1 >THR^B 193 58.48 90.70 28.09 57.16 92.43 28.15 57.82 91.56 28.12 2 0 16.12 -999 ? O2 EDO B 8 >PHE^B 194 60.94 88.06 24.97 59.12 86.45 23.58 60.03 87.26 24.28 3 0 13.81 -999 ? O2 EDO B 8 >ASP^B 195 62.90 93.78 22.97 63.14 94.66 21.04 63.02 94.22 22.01 2 0 7.12 -999 ? O2 EDO B 8 >ILE^B 196 67.09 89.43 22.69 66.87 88.18 23.36 66.98 88.81 23.02 3 0 9.68 -999 ? O2 EDO B 5 >THR^B 197 68.92 91.09 19.05 68.86 93.24 18.92 68.89 92.17 18.99 2 0 4.88 -999 ? O2 EDO B 5 >TYR^B 198 72.85 86.70 17.87 74.99 84.91 17.45 73.92 85.80 17.66 3 0 -7.75 -999 ? C2 EDO B 5s >ASP^B 199 74.06 91.60 14.91 74.51 92.39 12.98 74.29 91.99 13.94 2 0 -3.72 -999 ? C1 EDO B 5s >ARG^B 200 78.34 88.68 17.49 80.04 87.91 19.94 79.19 88.30 18.72 2 0 11.49 -999 ? C2 EDO B 5 >SER^B 201 79.33 86.03 11.95 81.25 87.58 11.77 80.29 86.81 11.86 2 0 11.71 -999 ? C2 EDO B 5 >ASP^B 202 82.97 83.64 11.93 83.96 85.15 10.83 83.46 84.40 11.38 2 0 15.34 -999 ? C2 EDO B 5 >LEU^B 203 77.85 80.69 12.92 77.23 82.18 14.43 77.54 81.44 13.68 3 0 12.70 -999 ? C2 EDO B 5 >SER^B 204 79.63 76.81 11.38 81.11 74.97 10.71 80.37 75.89 11.05 2 0 20.41 -999 ? C2 EDO B 5 >PHE^B 205 75.02 75.83 11.40 73.70 77.58 9.64 74.36 76.71 10.52 3 0 16.39 -999 ? C2 EDO B 5 >SER^B 206 75.09 71.30 9.94 76.61 69.46 10.31 75.85 70.38 10.12 2 0 23.84 -999 ? C2 EDO B 5 >GLN^B 207 70.67 69.82 11.27 70.21 67.98 12.23 70.44 68.90 11.75 2 0 19.36 -999 ? O2 EDO A 4 >LEU^B 208 70.82 76.65 12.35 71.45 78.60 12.97 71.14 77.63 12.66 3 0 14.58 -999 ? O2 EDO B 5 >TYR^B 209 68.54 72.96 16.60 69.00 70.37 15.72 68.77 71.67 16.16 3 0 17.94 -999 ? O2 EDO A 4 >PHE^B 210 65.93 80.96 16.99 65.60 83.51 18.04 65.76 82.24 17.52 3 0 10.97 -999 ? O2 EDO B 5 >ASN^B 211 64.13 76.35 20.82 64.09 74.97 19.17 64.11 75.66 20.00 2 0 15.26 -999 ? O2 EDO A 4 >LEU^B 212 61.32 79.90 23.89 61.08 82.03 24.22 61.20 80.97 24.06 3 0 16.78 -999 ? O1 EDO B 1 >PHE^B 213 64.91 75.17 25.67 65.77 73.68 23.48 65.34 74.42 24.58 3 0 16.47 -999 ? O2 EDO B 1 >ILE^B 214 59.34 77.76 29.07 58.45 78.65 28.66 58.90 78.21 28.87 3 0 18.29 -999 ? O1 EDO B 1 >ASN^B 215 60.71 74.91 33.73 59.81 73.56 35.13 60.26 74.23 34.43 2 0 20.25 -999 ? O1 EDO B 1 >LEU^B 216 55.31 76.90 34.39 54.79 78.31 32.77 55.05 77.61 33.58 3 0 21.69 -999 ? O1 EDO B 1 >ALA^B 217 56.25 75.85 38.71 57.43 76.08 39.65 56.84 75.97 39.18 2 0 21.65 -999 ? O1 EDO B 1 >GLY^B 218 52.81 76.11 40.32 53.12 75.36 40.52 52.97 75.73 40.42 1 0 25.63 -999 ? O1 EDO B 1 >GLN^B 219 50.29 76.05 44.14 51.78 74.81 45.11 51.03 75.43 44.62 2 0 28.87 -999 ? O1 EDO B 1 >LYS^B 220 47.88 72.90 39.32 43.10 74.29 41.13 45.49 73.59 40.23 2 0 33.49 -999 ? O1 EDO A 4 >ARG^B 221 46.16 67.43 36.08 46.64 67.06 33.04 46.40 67.25 34.56 2 0 26.84 -999 ? O1 EDO A 4 >GLU^B 222 45.15 72.93 33.48 43.36 71.89 33.11 44.25 72.41 33.30 2 0 26.11 -999 ? O1 EDO A 4 >ASN^B 223 49.21 76.87 32.87 48.73 78.92 33.08 48.97 77.90 32.98 2 0 24.56 -999 ? O1 EDO A 4 >ARG^B 224 43.17 77.49 28.58 42.15 74.83 27.39 42.66 76.16 27.99 2 0 20.70 -999 ? O1 EDO A 4 >VAL^B 225 50.07 79.89 28.30 52.06 79.25 28.91 51.06 79.57 28.61 3 0 20.09 -999 ? O1 EDO A 4 >ARG^B 226 48.25 86.00 24.85 45.53 86.68 23.61 46.89 86.34 24.23 2 0 18.23 -999 ? O1 EDO A 4 >LEU^B 227 53.95 82.44 23.05 56.06 82.60 22.49 55.01 82.52 22.77 3 0 15.52 -999 ? O2 EDO A 4 >ARG^B 228 51.84 90.47 21.48 52.28 91.19 24.43 52.06 90.83 22.95 2 0 16.52 -999 ? O2 EDO B 8 >ILE^B 229 56.14 86.21 18.00 57.51 85.87 18.37 56.83 86.04 18.18 3 0 12.79 -999 ? O2 EDO B 8 >ASP^B 230 56.49 92.09 18.85 55.48 92.55 20.64 55.98 92.32 19.75 2 0 11.47 -999 ? O2 EDO B 8 >LYS^B 231 55.92 91.90 14.39 53.83 96.47 15.39 54.87 94.18 14.89 2 0 10.73 -999 ? O2 EDO B 8 >GLU^B 232 59.17 95.76 15.81 57.61 95.82 17.26 58.39 95.79 16.53 2 0 7.53 -999 ? O2 EDO B 8 >SER^B 233 60.76 89.88 15.07 59.87 89.07 17.19 60.31 89.47 16.13 2 0 8.45 -999 ? O2 EDO B 8 >TYR^B 234 64.34 90.54 11.56 66.76 91.78 12.14 65.55 91.16 11.85 3 0 4.68 -999 ? O2 EDO B 5s >PHE^B 235 66.30 83.73 11.48 68.42 81.93 11.13 67.36 82.83 11.30 3 0 9.88 -999 ? O2 EDO B 5 >GLU^B 236 67.44 88.78 7.86 67.91 90.79 7.54 67.68 89.79 7.70 2 0 6.99 -999 ? O2 EDO B 5 >LEU^B 237 70.58 82.52 7.70 71.87 80.82 8.28 71.23 81.67 7.99 3 0 12.22 -999 ? O2 EDO B 5 >TYR^B 238 73.49 87.34 5.39 71.66 89.42 5.48 72.57 88.38 5.43 3 0 9.59 -999 ? O1 EDO B 5 >GLU^B 239 77.20 80.36 2.62 76.80 78.86 1.18 77.00 79.61 1.90 2 0 19.80 -999 ? C2 EDO B 5 >GLN^B 240 79.72 85.13 6.28 80.90 85.15 8.02 80.31 85.14 7.15 2 0 13.90 -999 ? C2 EDO B 5 >SER^B 241 81.84 85.06 0.72 82.87 86.36 -1.08 82.35 85.71 -0.18 2 0 19.97 -999 ? O1 EDO B 5