REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 23-JUN-08 3DJM COMPND UNCHARACTERIZED PROTEIN DUF427; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOBACTER SPHAEROIDES 2.4.1; SOURCE 3 ORGANISM_TAXID: 272943; SOURCE 4 ATCC: 17029; SOURCE 5 GENE: YP_001042567.1, RHOS4_05540, RSP_1974; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; 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 3 8 HET MSE A 52 8 HET MSE A 54 8 HET MSE B 1 8 HET MSE B 3 8 HET MSE B 52 8 HET MSE B 54 8 HET MSE C 52 8 HET MSE C 54 8 HET MSE D 52 8 HET MSE D 54 8 HET MSE E 52 8 HET MSE E 54 8 HET EDO A 116 4 HET EDO B 116 4 HET EDO C 116 4 HET EDO E 116 4 HET EDO E 117 4 SITE 1 AC1 2 GLY C 26 GLU C 27 SITE 1 AC2 3 TYR A 115 GLU E 48 HOH E 143 SITE 1 AC3 4 GLU C 48 TYR E 115 HOH E 141 HOH E 146 SITE 1 AC4 1 GLY E 26 SITE 1 AC5 2 ASP A 56 CYS B 109 >MET?A 3 48.37 78.87 68.41 49.74 81.12 65.97 49.05 80.00 67.19 2 0 42.96 -999 ? O2 EDO A 116 >ASN.A 5 43.63 73.35 66.58 43.74 71.64 67.89 43.69 72.49 67.24 2 0 32.71 -999 ? O2 EDO A 116 >HIS.A 6 39.71 76.72 68.37 40.70 78.55 68.11 40.20 77.64 68.24 3 0 33.04 -999 ? C1 EDO A 116 >ILE^A 7 40.19 69.54 68.49 40.07 68.56 67.41 40.13 69.05 67.95 3 0 28.63 -999 ? O2 EDO A 116 >ARG^A 8 35.54 70.12 75.48 32.56 70.94 75.29 34.05 70.53 75.38 2 0 21.17 -999 ? C1 EDO A 116 >LEU^A 9 39.04 64.42 72.89 39.62 63.89 70.90 39.33 64.16 71.89 3 0 24.64 -999 ? O2 EDO A 116 >ARG^A 10 33.99 67.15 77.67 31.01 67.96 77.40 32.50 67.56 77.54 2 0 17.81 -999 ? C1 EDO A 116 >LYS^A 11 34.58 60.68 77.26 34.56 55.60 81.05 34.57 58.14 79.16 2 0 17.34 -999 ? O2 EDO A 116 >ALA.A 12 30.88 60.57 76.38 30.28 60.10 75.08 30.58 60.33 75.73 2 0 14.31 -999 ? O2 EDO A 116 >GLU.A 13 30.20 61.47 81.20 31.67 60.12 82.10 30.93 60.79 81.65 2 0 14.92 -999 ? O2 EDO A 116 >GLY.A 14 26.84 56.71 79.91 27.41 56.76 79.32 27.13 56.73 79.62 1 0 9.56 -999 ? O2 EDO A 116 >LYS.A 15 25.56 54.42 77.18 22.14 49.38 77.61 23.85 51.90 77.39 2 0 7.45 -999 ? O1 EDO E 117 >TRP^A 16 27.09 58.26 75.30 25.54 61.38 73.51 26.31 59.82 74.41 3 0 11.08 -999 ? O2 EDO A 116 >VAL^A 17 23.61 54.36 70.78 21.80 53.22 71.29 22.71 53.79 71.03 3 0 10.91 -999 ? O2 EDO A 116 >ILE^A 18 25.07 54.60 66.24 24.91 54.65 65.41 24.99 54.62 65.83 3 0 16.29 -999 ? O2 EDO A 116 >ARG^A 19 17.61 54.18 67.06 15.42 56.18 66.29 16.51 55.18 66.68 2 0 13.71 -999 ? C2 EDO A 116 >THR.A 20 18.64 54.00 61.86 19.22 52.32 60.63 18.93 53.16 61.24 2 0 19.99 -999 ? O2 EDO A 116 >ASP.A 21 14.04 54.79 60.66 14.28 53.92 58.71 14.16 54.35 59.68 2 0 21.58 -999 ? C2 EDO A 116 >SER.A 22 14.91 50.29 61.54 15.66 49.55 59.36 15.28 49.92 60.45 2 0 21.88 -999 ? C1 EDO E 117 >ALA.A 23 18.02 48.79 63.14 18.84 48.15 62.01 18.43 48.47 62.58 2 0 19.86 -999 ? O1 EDO E 117 >VAL^A 24 20.48 49.36 66.02 20.09 49.19 68.15 20.28 49.27 67.08 3 0 14.93 -999 ? O1 EDO E 117 >LEU^A 25 24.36 50.65 63.56 23.64 50.57 61.53 24.00 50.61 62.55 3 0 19.70 -999 ? O2 EDO A 116 >GLY^A 26 25.93 50.31 67.86 25.19 50.53 68.02 25.56 50.42 67.94 1 0 16.12 -999 ? O1 EDO E 117 >GLU^A 27 23.70 49.43 72.37 22.77 48.44 74.06 23.23 48.93 73.21 2 0 10.39 -999 ? O1 EDO E 117 >THR^A 28 28.96 51.75 73.64 30.48 53.02 72.86 29.72 52.39 73.25 2 0 15.47 -999 ? O2 EDO A 116 >LEU.A 29 30.28 51.85 78.23 28.63 50.98 79.32 29.45 51.42 78.77 3 0 12.65 -999 ? O1 EDO E 117 >ASN.A 30 34.38 53.31 75.36 34.74 52.25 77.14 34.56 52.78 76.25 2 0 17.98 -999 ? O1 EDO E 117 >ALA.A 31 32.09 56.88 73.01 30.65 57.32 72.76 31.37 57.10 72.89 2 0 15.23 -999 ? O2 EDO A 116 >ILE^A 32 35.77 59.83 71.97 37.19 59.82 71.98 36.48 59.82 71.98 3 0 21.05 -999 ? O2 EDO A 116 >GLU^A 33 31.10 65.21 72.75 30.69 66.62 74.27 30.90 65.91 73.51 2 0 17.62 -999 ? O2 EDO A 116 >LEU^A 34 35.38 65.07 68.59 36.44 65.95 66.94 35.91 65.51 67.77 3 0 23.97 -999 ? O2 EDO A 116 >THR^A 35 33.93 69.41 69.75 32.54 70.08 71.21 33.24 69.74 70.48 2 0 22.09 -999 ? C1 EDO A 116 >GLU^A 36 37.14 72.35 65.21 37.49 72.05 63.11 37.32 72.20 64.16 2 0 30.48 -999 ? O2 EDO A 116 >GLY.A 37 35.20 75.35 68.35 34.76 74.64 68.53 34.98 74.99 68.44 1 0 28.14 -999 ? C1 EDO A 116 >SER.A 38 31.55 76.18 68.84 31.54 78.30 67.75 31.55 77.24 68.30 2 0 28.07 -999 ? C1 EDO A 116 >ARG.A 39 32.57 72.89 63.35 34.82 74.93 62.92 33.70 73.91 63.14 2 0 30.46 -999 ? C1 EDO A 116 >ASP.A 40 26.70 70.31 66.85 25.04 71.59 66.98 25.87 70.95 66.91 2 0 20.81 -999 ? C1 EDO A 116 >PRO.A 41 28.30 68.16 70.93 29.41 68.56 69.04 28.86 68.36 69.99 3 0 19.22 -999 ? C1 EDO A 116 >VAL^A 42 30.31 64.83 67.04 31.09 64.89 64.94 30.70 64.86 65.99 3 0 21.05 -999 ? O2 EDO A 116 >ILE^A 43 28.94 60.76 69.38 29.00 61.09 70.76 28.97 60.92 70.07 3 0 15.91 -999 ? O2 EDO A 116 >TYR^A 44 34.51 60.24 66.57 34.82 61.94 64.39 34.66 61.09 65.48 3 0 23.08 -999 ? O2 EDO A 116 >PHE.A 45 29.62 55.14 68.19 27.17 56.29 68.83 28.40 55.71 68.51 3 0 16.04 -999 ? O2 EDO A 116 >PRO~A 46 34.08 52.26 71.14 34.24 52.94 69.01 34.16 52.60 70.08 3 0 20.02 -999 ? O2 EDO A 116 >ARG~A 47 36.84 49.39 62.70 37.13 51.47 60.42 36.98 50.43 61.56 2 0 28.39 -999 ? O2 EDO A 116 >GLU~A 48 35.19 47.49 70.49 36.94 47.63 71.76 36.07 47.56 71.12 2 0 22.62 -999 ? O1 EDO E 117 >ASP~A 49 31.04 49.30 70.40 31.95 48.66 72.18 31.50 48.98 71.29 2 0 17.92 -999 ? O1 EDO E 117 >VAL~A 50 29.58 48.87 65.83 29.86 50.72 64.72 29.72 49.79 65.27 3 0 20.45 -999 ? O1 EDO E 117 >ALA~A 51 27.92 46.14 63.67 26.43 45.87 63.62 27.18 46.01 63.64 2 0 21.19 -999 ? O1 EDO E 117 >MET?A 52 30.49 46.50 60.91 32.08 49.29 61.29 31.28 47.90 61.10 2 0 25.00 -999 ? O2 EDO A 116 >VAL~A 53 29.11 43.55 59.01 27.66 41.92 59.18 28.39 42.73 59.09 3 0 26.95 -999 ? O1 EDO E 117 >MET?A 54 26.52 46.06 57.64 24.02 44.16 58.47 25.27 45.11 58.06 2 0 25.41 -999 ? O1 EDO E 117 >PHE^A 55 29.44 49.82 58.46 28.28 51.11 60.56 28.86 50.47 59.51 3 0 24.37 -999 ? O2 EDO A 116 >ASP^A 56 30.22 48.67 51.61 29.11 46.85 51.37 29.67 47.76 51.49 2 0 -32.54 -999 ? O2 EDO A 116s >LYS^A 57 34.19 50.96 52.69 40.40 51.72 54.03 37.29 51.34 53.36 2 0 35.15 -999 ? O2 EDO A 116 >SER^A 58 33.60 53.72 50.17 32.66 55.90 49.67 33.13 54.81 49.92 2 0 34.04 -999 ? O2 EDO A 116 >GLU^A 59 35.25 54.17 45.26 37.03 53.13 44.79 36.14 53.65 45.03 2 0 40.55 -999 ? O2 EDO A 116 >LYS^A 60 35.17 58.80 49.08 30.86 63.13 51.44 33.02 60.97 50.26 2 0 32.29 -999 ? O2 EDO A 116 >VAL^A 61 37.79 60.44 51.26 39.67 59.63 50.43 38.73 60.04 50.84 3 0 36.37 -999 ? O2 EDO A 116 >THR^A 62 37.96 63.95 52.72 35.99 64.21 53.49 36.97 64.08 53.10 2 0 33.32 -999 ? O2 EDO A 116 >ALA^A 63 40.93 65.79 54.21 42.05 66.29 53.33 41.49 66.04 53.77 2 0 37.65 -999 ? O2 EDO A 116 >CYH^A 64 40.73 67.75 57.45 40.20 68.17 60.13 40.46 67.96 58.79 2 0 32.43 -999 ? O2 EDO A 116 >PRO.A 65 42.60 71.64 57.32 43.17 69.63 58.13 42.88 70.63 57.72 3 0 36.69 -999 ? O2 EDO A 116 >LEU.A 66 42.49 69.92 62.87 42.63 72.04 63.40 42.56 70.98 63.13 3 0 33.58 -999 ? O2 EDO A 116 >LYS.A 67 42.31 65.52 62.12 37.23 67.39 61.51 39.77 66.45 61.82 2 0 29.22 -999 ? O2 EDO A 116 >GLY^A 68 43.68 63.93 58.91 42.89 64.17 58.87 43.29 64.05 58.89 1 0 34.56 -999 ? O2 EDO A 116 >GLU^A 69 41.99 60.60 53.99 42.95 59.45 52.47 42.47 60.03 53.23 2 0 37.75 -999 ? O2 EDO A 116 >ALA^A 70 38.42 60.68 56.75 37.26 61.66 56.89 37.84 61.17 56.82 2 0 30.96 -999 ? O2 EDO A 116 >SER^A 71 37.56 57.26 55.26 39.62 56.03 55.63 38.59 56.65 55.44 2 0 33.08 -999 ? O2 EDO A 116 >TYR^A 72 33.36 59.15 53.85 33.56 61.82 54.70 33.46 60.49 54.28 3 0 30.64 -999 ? O2 EDO A 116 >TYR^A 73 32.97 52.63 56.34 35.57 51.86 56.83 34.27 52.25 56.58 3 0 29.30 -999 ? O2 EDO A 116 >SER^A 74 28.08 53.03 53.34 28.11 53.75 51.06 28.10 53.39 52.20 2 0 31.06 -999 ? O2 EDO A 116 >ILE^A 75 25.00 52.04 56.79 24.95 52.42 58.12 24.98 52.23 57.45 3 0 24.27 -999 ? O2 EDO A 116 >VAL^A 76 23.17 48.67 54.23 23.58 47.21 52.71 23.38 47.94 53.47 3 0 28.63 -999 ? O2 EDO A 116 >GLY^A 77 19.73 48.19 55.77 19.68 48.12 54.94 19.70 48.16 55.35 1 0 25.83 -999 ? O2 EDO A 116 >ALA.A 78 16.13 47.08 55.11 14.99 47.08 56.16 15.56 47.08 55.63 2 0 25.59 -999 ? C1 EDO E 117 >SER.A 79 15.45 50.13 52.97 14.47 51.22 54.83 14.96 50.68 53.90 2 0 25.90 -999 ? C2 EDO A 116 >GLY^A 80 18.69 50.14 50.99 18.82 50.28 51.81 18.75 50.21 51.40 1 0 29.80 -999 ? O2 EDO A 116 >THR^A 81 22.11 51.69 51.16 23.67 51.24 49.74 22.89 51.46 50.45 2 0 31.43 -999 ? O2 EDO A 116 >LEU^A 82 22.81 54.91 54.68 20.87 54.96 55.61 21.84 54.94 55.15 3 0 25.36 -999 ? O2 EDO A 116 >LYS^A 83 25.63 56.08 50.96 28.95 55.66 46.23 27.29 55.87 48.60 2 0 35.77 -999 ? O2 EDO A 116 >ASP^A 84 29.19 58.58 51.78 30.14 57.85 49.98 29.67 58.22 50.88 2 0 32.70 -999 ? O2 EDO A 116 >ALA^A 85 26.70 57.76 55.96 25.39 57.08 56.16 26.04 57.42 56.06 2 0 25.21 -999 ? O2 EDO A 116 >ALA^A 86 29.62 57.01 58.31 29.56 55.66 58.97 29.59 56.33 58.64 2 0 24.40 -999 ? O2 EDO A 116 >TRP^A 87 33.91 60.93 60.02 30.23 62.28 59.91 32.07 61.60 59.97 3 0 25.39 -999 ? O2 EDO A 116 >SER^A 88 36.44 57.32 60.41 37.52 55.56 61.70 36.98 56.44 61.06 2 0 27.32 -999 ? O2 EDO A 116 >TYR^A 89 39.42 61.31 61.08 38.08 63.40 59.87 38.75 62.36 60.47 3 0 29.57 -999 ? O2 EDO A 116 >GLU.A 90 40.05 54.42 59.20 39.49 52.82 57.93 39.77 53.62 58.56 2 0 31.57 -999 ? O2 EDO A 116 >SER.A 91 45.28 57.31 60.85 46.60 55.67 59.66 45.94 56.49 60.26 2 0 35.71 -999 ? O2 EDO A 116 >PRO.A 92 43.44 59.06 64.33 44.69 59.81 62.61 44.07 59.43 63.47 3 0 31.61 -999 ? O2 EDO A 116 >LYS.A 93 46.96 63.47 62.99 48.07 66.28 58.23 47.51 64.87 60.61 2 0 38.91 -999 ? O2 EDO A 116 >GLU.A 94 51.07 64.12 67.66 53.23 64.07 67.61 52.15 64.09 67.64 2 0 38.73 -999 ? O2 EDO A 116 >GLY.A 95 46.87 64.65 69.29 46.62 64.08 68.76 46.75 64.37 69.03 1 0 32.45 -999 ? O2 EDO A 116 >LEU~A 96 43.20 63.42 66.68 42.14 65.25 66.44 42.67 64.34 66.56 3 0 29.72 -999 ? O2 EDO A 116 >GLU~A 97 47.51 59.42 67.86 48.24 61.28 68.69 47.87 60.35 68.27 2 0 33.28 -999 ? O2 EDO A 116 >ALA~A 98 42.21 58.54 70.80 41.78 59.53 71.88 42.00 59.03 71.34 2 0 25.97 -999 ? O2 EDO A 116 >ILE~A 99 38.86 59.61 67.42 38.61 60.99 67.15 38.74 60.30 67.29 3 0 25.21 -999 ? O2 EDO A 116 >ALA~A 100 41.77 56.22 65.60 43.18 55.73 65.85 42.47 55.98 65.72 2 0 29.54 -999 ? O2 EDO A 116 >GLY.A 101 39.42 53.88 63.74 39.14 54.47 64.20 39.28 54.18 63.97 1 0 27.63 -999 ? O2 EDO A 116 >TYR.A 102 36.74 55.59 68.05 37.66 54.72 70.54 37.20 55.16 69.30 3 0 22.68 -999 ? O2 EDO A 116 >LEU.A 103 32.28 54.53 63.15 33.41 53.34 61.68 32.84 53.94 62.41 3 0 23.67 -999 ? O2 EDO A 116 >ALA^A 104 31.03 58.88 63.46 31.71 60.23 63.49 31.37 59.56 63.48 2 0 22.22 -999 ? O2 EDO A 116 >PHE^A 105 27.26 56.92 62.68 28.46 54.44 63.14 27.86 55.68 62.91 3 0 20.15 -999 ? O2 EDO A 116 >ALA.A 106 25.68 61.46 59.31 25.57 61.22 57.77 25.62 61.34 58.54 2 0 24.17 -999 ? O2 EDO A 116 >PRO.A 107 23.92 64.82 61.40 23.28 62.74 60.89 23.60 63.78 61.15 3 0 21.12 -999 ? O2 EDO A 116 >ASP.A 108 20.88 63.68 56.66 22.65 62.81 55.93 21.76 63.24 56.29 2 0 25.42 -999 ? O2 EDO A 116 >CYH.A 109 19.88 59.39 58.11 22.16 58.62 56.82 21.02 59.00 57.46 2 0 23.79 -999 ? O2 EDO A 116 >THR.A 110 21.04 58.06 61.49 23.10 57.76 61.05 22.07 57.91 61.27 2 0 19.88 -999 ? O2 EDO A 116 >LYS^A 111 20.25 58.90 65.08 15.41 61.18 68.36 17.83 60.04 66.72 2 0 12.17 -999 ? C2 EDO A 116 >VAL^A 112 22.89 59.11 67.79 24.95 59.25 67.33 23.92 59.18 67.56 3 0 14.34 -999 ? O2 EDO A 116 >GLY^A 113 22.12 59.74 71.44 22.51 59.02 71.42 22.32 59.38 71.43 1 0 10.31 -999 ? O2 EDO A 116 >GLN^A 114 23.29 59.16 77.46 24.12 60.42 78.94 23.70 59.79 78.20 2 0 7.84 -999 ? O2 EDO A 116 >TYR.A 115 19.62 53.48 76.40 17.60 51.57 76.23 18.61 52.53 76.32 3 0 -5.02 -999 ? O1 EDO E 117s >MET?B 1 -9.19 88.05 124.23 -9.36 90.52 127.70 -9.28 89.28 125.96 2 0 44.93 -999 ? O1 EDO B 116 >MET?B 3 -5.72 85.43 120.40 -6.93 87.96 117.20 -6.32 86.69 118.80 2 0 39.22 -999 ? O1 EDO B 116 >ASN.B 4 -4.17 81.27 122.14 -5.78 79.82 122.13 -4.98 80.55 122.14 2 0 32.43 -999 ? O1 EDO B 116 >ASN.B 5 -0.99 79.46 118.00 0.39 79.27 119.71 -0.30 79.37 118.86 2 0 29.97 -999 ? O1 EDO B 116 >HIS.B 6 -6.51 76.99 119.07 -8.04 78.40 118.75 -7.28 77.69 118.91 3 0 30.08 -999 ? O1 EDO B 116 >ILE^B 7 0.51 75.37 119.79 1.48 74.92 118.73 0.99 75.15 119.26 3 0 25.84 -999 ? O1 EDO B 116 >ARG^B 8 -1.77 71.18 126.69 -3.42 68.57 126.53 -2.60 69.88 126.61 2 0 23.77 -999 ? O2 EDO B 116 >LEU^B 9 4.79 72.74 124.48 5.62 73.14 122.58 5.20 72.94 123.53 3 0 25.35 -999 ? O1 EDO B 116 >ARG^B 10 0.43 68.53 128.92 -1.25 65.98 128.52 -0.41 67.26 128.72 2 0 22.39 -999 ? O2 EDO B 116 >LYS^B 11 6.73 67.26 128.80 10.99 64.99 132.82 8.86 66.12 130.81 2 0 25.48 -999 ? O2 EDO B 116 >ALA.B 12 5.79 63.69 127.75 6.20 63.05 126.44 6.00 63.37 127.10 2 0 18.57 -999 ? O2 EDO B 116 >GLU.B 13 4.37 63.15 132.65 6.02 64.26 133.52 5.20 63.71 133.08 2 0 24.53 -999 ? O2 EDO B 116 >GLY.B 14 7.98 58.61 131.38 8.15 59.18 130.82 8.06 58.89 131.10 1 0 20.05 -999 ? O2 EDO B 116 >LYS.B 15 9.95 56.75 128.73 13.75 52.06 129.57 11.85 54.40 129.15 2 0 18.78 -999 ? O2 EDO B 116 >TRP^B 16 6.89 59.42 126.78 3.58 59.06 124.70 5.24 59.24 125.74 3 0 15.29 -999 ? O2 EDO B 116 >VAL^B 17 9.74 55.04 122.22 10.27 52.94 122.61 10.01 53.99 122.42 3 0 11.56 -999 ? O2 EDO B 116 >ILE^B 18 10.12 56.65 117.69 10.14 56.66 116.84 10.13 56.65 117.27 3 0 9.92 -999 ? C1 EDO B 116 >ARG^B 19 8.18 49.33 118.30 5.65 47.92 117.22 6.91 48.63 117.76 2 0 4.10 -999 ? O2 EDO B 116 >THR.B 20 9.14 50.45 113.13 10.90 50.57 111.89 10.02 50.51 112.51 2 0 6.19 -999 ? C1 EDO B 116 >ASP.B 21 6.95 46.39 111.77 7.71 46.51 109.80 7.33 46.45 110.78 2 0 5.18 -999 ? C1 EDO B 116 >SER.B 22 11.57 45.66 112.86 12.39 46.29 110.66 11.98 45.97 111.76 2 0 8.63 -999 ? C1 EDO B 116 >ALA.B 23 13.85 48.18 114.67 14.70 48.85 113.60 14.28 48.52 114.13 2 0 10.10 -999 ? C1 EDO B 116 >VAL^B 24 13.88 50.61 117.59 13.69 50.14 119.73 13.78 50.38 118.66 3 0 10.78 -999 ? C2 EDO B 116 >LEU^B 25 13.97 54.75 115.19 13.97 54.04 113.08 13.97 54.40 114.13 3 0 10.39 -999 ? C1 EDO B 116 >GLY^B 26 14.51 56.06 119.63 14.07 55.43 119.76 14.29 55.75 119.70 1 0 13.66 -999 ? C1 EDO B 116 >GLU^B 27 14.41 53.52 124.20 14.82 52.42 126.04 14.61 52.97 125.12 2 0 16.67 -999 ? C2 EDO B 116 >THR^B 28 13.69 59.27 125.41 12.92 61.15 124.68 13.30 60.21 125.04 2 0 18.45 -999 ? O2 EDO B 116 >LEU.B 29 13.71 60.45 130.10 13.98 58.52 131.10 13.85 59.49 130.60 3 0 21.95 -999 ? O2 EDO B 116 >ASN.B 30 13.79 64.83 127.34 14.72 64.78 129.24 14.26 64.81 128.29 2 0 24.36 -999 ? O2 EDO B 116 >ALA.B 31 9.83 63.84 124.67 8.95 62.63 124.39 9.39 63.23 124.53 2 0 17.63 -999 ? O2 EDO B 116 >ILE^B 32 8.26 68.17 123.63 8.66 69.56 123.72 8.46 68.86 123.67 3 0 22.25 -999 ? O2 EDO B 116 >GLU^B 33 1.62 65.49 123.92 0.12 65.32 125.41 0.87 65.41 124.67 2 0 19.74 -999 ? O2 EDO B 116 >LEU^B 34 3.31 69.47 119.90 3.09 70.82 118.26 3.20 70.14 119.08 3 0 20.92 -999 ? O1 EDO B 116 >THR^B 35 -1.34 69.45 120.83 -2.56 68.26 122.13 -1.95 68.85 121.48 2 0 21.29 -999 ? O2 EDO B 116 >GLU^B 36 -2.79 73.30 116.14 -2.08 73.50 114.16 -2.43 73.40 115.15 2 0 23.75 -999 ? O1 EDO B 116 >GLY.B 37 -6.49 72.31 119.12 -5.96 71.68 119.32 -6.22 71.99 119.22 1 0 25.07 -999 ? O1 EDO B 116 >SER.B 38 -8.44 69.10 119.44 -10.56 69.34 118.30 -9.50 69.22 118.87 2 0 24.39 -999 ? O1 EDO B 116 >ARG.B 39 -4.51 69.18 114.21 -5.87 71.88 113.77 -5.19 70.53 113.99 2 0 23.40 -999 ? O1 EDO B 116 >ASP.B 40 -4.22 62.81 117.54 -5.86 61.52 117.75 -5.04 62.17 117.64 2 0 15.61 -999 ? O2 EDO B 116 >PRO.B 41 -2.00 63.77 121.93 -1.83 64.84 119.95 -1.91 64.31 120.94 3 0 17.17 -999 ? O2 EDO B 116 >VAL^B 42 2.12 64.67 118.20 2.40 65.25 116.09 2.26 64.96 117.15 3 0 15.44 -999 ? O1 EDO B 116 >ILE^B 43 5.41 62.04 120.66 5.08 62.23 122.02 5.24 62.14 121.34 3 0 14.73 -999 ? O2 EDO B 116 >TYR^B 44 7.84 67.28 118.16 6.37 68.12 115.93 7.10 67.70 117.04 3 0 18.29 -999 ? O1 EDO B 116 >PHE.B 45 11.04 60.98 119.82 9.14 59.08 120.41 10.09 60.03 120.11 3 0 13.82 -999 ? C1 EDO B 116 >PRO~B 46 14.73 64.46 123.22 14.44 64.72 120.99 14.58 64.59 122.10 3 0 20.18 -999 ? C1 EDO B 116 >ARG~B 47 19.03 66.12 114.93 17.43 67.15 112.50 18.23 66.64 113.72 2 0 21.35 -999 ? C1 EDO B 116 >GLU~B 48 20.08 63.88 122.81 20.44 65.50 124.16 20.26 64.69 123.49 2 0 25.07 -999 ? C1 EDO B 116 >ASP~B 49 16.89 60.54 122.43 17.58 61.29 124.28 17.23 60.91 123.36 2 0 20.91 -999 ? C1 EDO B 116 >VAL~B 50 17.13 59.11 117.86 15.53 59.85 116.65 16.33 59.48 117.25 3 0 15.79 -999 ? C1 EDO B 116 >ALA~B 51 19.41 56.83 115.78 19.29 55.33 115.72 19.35 56.08 115.75 2 0 15.88 -999 ? C1 EDO B 116 >MET?B 52 19.95 59.43 113.10 17.65 61.83 113.43 18.80 60.63 113.26 2 0 17.56 -999 ? C1 EDO B 116 >VAL~B 53 22.48 57.23 111.30 23.48 55.33 111.60 22.98 56.28 111.45 3 0 19.31 -999 ? C1 EDO B 116 >MET?B 54 19.41 55.59 109.68 20.44 52.58 110.59 19.92 54.08 110.13 2 0 15.99 -999 ? C1 EDO B 116 >PHE^B 55 16.63 59.36 110.49 14.85 58.43 112.45 15.74 58.89 111.47 3 0 14.18 -999 ? C1 EDO B 116 >ASP^B 56 18.45 59.95 103.80 19.98 58.48 103.69 19.21 59.21 103.75 2 0 18.97 -999 ? O1 EDO C 116 >LYS^B 57 17.41 64.44 104.81 18.30 70.77 106.27 17.85 67.61 105.54 2 0 25.54 -999 ? C1 EDO B 116 >SER^B 58 14.79 64.76 102.09 12.45 64.58 101.43 13.62 64.67 101.76 2 0 19.54 -999 ? O1 EDO B 116 >GLU^B 59 14.81 66.24 97.25 16.62 67.14 96.61 15.72 66.69 96.93 2 0 16.93 -999 ? O1 EDO A 116 >LYS^B 60 10.46 67.79 100.81 5.13 64.88 103.09 7.80 66.34 101.95 2 0 16.80 -999 ? O1 EDO B 116 >VAL^B 61 9.55 70.76 102.99 11.00 72.24 102.31 10.28 71.50 102.65 3 0 23.79 -999 ? O1 EDO B 116 >THR^B 62 6.19 72.02 104.25 5.31 70.21 104.97 5.75 71.12 104.61 2 0 20.85 -999 ? O1 EDO B 116 >ALA^B 63 5.21 75.35 105.74 5.08 76.61 104.90 5.14 75.98 105.32 2 0 26.97 -999 ? O1 EDO B 116 >CYH^B 64 3.14 75.51 108.86 2.36 74.94 111.37 2.75 75.23 110.12 2 0 24.41 -999 ? O1 EDO B 116 >PRO.B 65 -0.05 78.46 108.52 1.98 78.34 109.48 0.96 78.40 109.00 3 0 28.09 -999 ? O1 EDO B 116 >LEU.B 66 1.21 77.76 114.21 -0.81 78.46 114.45 0.20 78.11 114.33 3 0 27.87 -999 ? O1 EDO B 116 >LYS.B 67 5.39 76.40 113.68 2.41 72.00 112.90 3.90 74.20 113.29 2 0 21.50 -999 ? O1 EDO B 116 >GLY^B 68 7.55 77.29 110.66 7.07 76.62 110.56 7.31 76.96 110.61 1 0 27.04 -999 ? O1 EDO B 116 >GLU^B 69 10.61 74.73 105.92 11.91 75.56 104.44 11.26 75.15 105.18 2 0 27.35 -999 ? O1 EDO B 116 >ALA^B 70 9.18 71.36 108.49 7.88 70.53 108.58 8.53 70.94 108.53 2 0 20.67 -999 ? O1 EDO B 116 >SER^B 71 12.24 69.51 107.13 14.02 71.00 107.86 13.13 70.26 107.50 2 0 23.29 -999 ? O1 EDO B 116 >TYR^B 72 9.22 66.09 105.45 6.72 67.09 106.14 7.97 66.59 105.79 3 0 17.65 -999 ? O1 EDO B 116 >TYR^B 73 15.16 63.78 108.30 16.70 65.97 109.01 15.93 64.87 108.65 3 0 18.98 -999 ? C1 EDO B 116 >SER^B 74 13.53 59.26 105.05 13.10 59.84 102.69 13.32 59.55 103.87 2 0 16.09 -999 ? C1 EDO B 116 >ILE^B 75 13.34 55.93 108.45 12.89 55.91 109.78 13.12 55.92 109.12 3 0 10.73 -999 ? C1 EDO B 116 >VAL^B 76 16.16 53.24 105.98 17.75 53.11 104.41 16.95 53.18 105.19 3 0 14.46 -999 ? C1 EDO B 116 >GLY^B 77 15.51 49.78 107.45 15.60 49.73 106.63 15.56 49.75 107.04 1 0 11.79 -999 ? C1 EDO B 116 >ALA.B 78 15.48 46.04 106.69 15.10 44.97 107.68 15.29 45.51 107.19 2 0 12.37 -999 ? C1 EDO B 116 >SER.B 79 12.44 46.40 104.38 10.99 46.63 106.36 11.72 46.52 105.37 2 0 9.22 -999 ? C1 EDO B 116 >GLY^B 80 13.67 49.48 102.52 13.49 49.64 103.33 13.58 49.56 102.92 1 0 9.55 -999 ? O1 EDO C 116 >THR^B 81 13.18 53.20 102.75 14.17 54.69 101.48 13.67 53.94 102.11 2 0 12.77 -999 ? O1 EDO C 116 >LEU^B 82 10.04 54.68 106.13 9.44 52.83 107.11 9.74 53.76 106.62 3 0 8.44 -999 ? C1 EDO B 116 >LYS^B 83 10.17 57.89 102.43 11.13 60.69 97.07 10.65 59.29 99.75 2 0 15.85 -999 ? O1 EDO A 116 >ASP^B 84 8.78 62.05 103.26 9.84 62.63 101.49 9.31 62.34 102.38 2 0 17.02 -999 ? O1 EDO B 116 >ALA^B 85 8.47 59.33 107.35 8.83 57.92 107.56 8.65 58.63 107.45 2 0 9.96 -999 ? O1 EDO B 116 >ALA^B 86 9.85 61.85 109.89 11.02 61.37 110.66 10.43 61.61 110.27 2 0 13.11 -999 ? C1 EDO B 116 >TRP^B 87 7.45 67.11 111.62 4.97 64.12 111.32 6.21 65.61 111.47 3 0 15.29 -999 ? O1 EDO B 116 >SER^B 88 11.57 68.38 112.23 13.53 68.84 113.60 12.55 68.61 112.92 2 0 20.85 -999 ? C1 EDO B 116 >TYR^B 89 8.62 72.38 112.82 6.32 71.74 111.43 7.47 72.06 112.13 3 0 21.85 -999 ? O1 EDO B 116 >GLU.B 90 15.52 70.99 111.34 17.01 70.09 110.14 16.26 70.54 110.74 2 0 23.65 -999 ? C1 EDO B 116 >SER.B 91 14.13 76.74 113.03 15.92 77.17 111.49 15.02 76.95 112.26 2 0 29.34 -999 ? O1 EDO B 116 >PRO.B 92 11.76 75.49 116.33 11.51 76.90 114.61 11.64 76.19 115.47 3 0 27.13 -999 ? O1 EDO B 116 >LYS.B 93 8.69 80.16 114.91 6.59 82.25 110.24 7.64 81.20 112.58 2 0 31.87 -999 ? O1 EDO B 116 >GLU.B 94 8.66 84.38 119.49 8.66 86.50 119.39 8.66 85.44 119.44 2 0 37.09 -999 ? O1 EDO B 116 >GLY.B 95 7.18 80.32 121.14 7.67 79.93 120.62 7.42 80.13 120.88 1 0 31.42 -999 ? O1 EDO B 116 >LEU~B 96 7.38 76.52 118.42 5.31 76.41 117.88 6.34 76.47 118.15 3 0 26.83 -999 ? O1 EDO B 116 >GLU~B 97 12.60 79.33 119.86 11.11 80.78 120.44 11.85 80.06 120.15 2 0 32.34 -999 ? O1 EDO B 116 >ALA~B 98 11.50 74.00 122.77 10.39 73.82 123.82 10.95 73.91 123.30 2 0 27.09 -999 ? O1 EDO B 116 >ILE~B 99 9.68 71.15 119.25 8.32 71.29 118.90 9.00 71.22 119.07 3 0 22.59 -999 ? O1 EDO B 116 >ALA~B 100 13.86 73.02 117.68 14.72 74.26 117.99 14.29 73.64 117.83 2 0 26.87 -999 ? C1 EDO B 116 >GLY.B 101 15.52 70.10 115.88 14.83 70.00 116.28 15.18 70.05 116.08 1 0 23.11 -999 ? C1 EDO B 116 >TYR.B 102 12.84 67.97 119.99 13.80 68.49 122.58 13.32 68.23 121.28 3 0 22.09 -999 ? C1 EDO B 116 >LEU.B 103 12.76 63.48 114.96 14.37 64.35 113.76 13.57 63.92 114.36 3 0 16.63 -999 ? C1 EDO B 116 >ALA^B 104 8.21 63.58 114.96 7.12 64.62 114.89 7.67 64.10 114.93 2 0 14.84 -999 ? O1 EDO B 116 >PHE^B 105 9.01 59.42 114.11 11.68 59.69 114.75 10.34 59.55 114.43 3 0 11.30 -999 ? C1 EDO B 116 >ALA.B 106 4.38 59.43 110.50 4.71 59.23 108.99 4.55 59.33 109.74 2 0 9.16 -999 ? O1 EDO B 116 >PRO.B 107 0.50 58.72 112.35 2.33 57.51 111.87 1.41 58.12 112.11 3 0 7.86 -999 ? O1 EDO B 116 >ASP.B 108 1.03 55.59 107.47 2.35 57.16 106.92 1.69 56.37 107.20 2 0 8.25 -999 ? O1 EDO B 116 >CYH.B 109 4.69 53.24 109.19 6.15 55.20 107.98 5.42 54.22 108.58 2 0 -6.50 -999 ? O1 EDO B 116s >THR.B 110 6.03 53.88 112.69 6.87 55.83 112.46 6.45 54.86 112.57 2 0 6.24 -999 ? C1 EDO B 116 >LYS^B 111 4.73 53.35 116.19 0.51 49.75 119.23 2.62 51.55 117.71 2 0 5.77 -999 ? O2 EDO B 116 >VAL^B 112 5.27 55.84 118.97 5.87 57.94 118.70 5.57 56.89 118.84 3 0 9.10 -999 ? O2 EDO B 116 >GLY^B 113 4.21 55.27 122.57 5.00 55.39 122.61 4.60 55.33 122.59 1 0 10.26 -999 ? O2 EDO B 116 >GLN^B 114 4.74 55.83 128.70 3.79 56.99 130.19 4.26 56.41 129.44 2 0 17.71 -999 ? O2 EDO B 116 >TYR.B 115 9.09 50.87 127.66 10.25 48.31 127.40 9.67 49.59 127.53 3 0 14.78 -999 ? O2 EDO B 116 >HIS.C 6 16.12 10.10 95.48 17.38 10.45 93.83 16.75 10.27 94.66 3 0 31.74 -999 ? O2 EDO C 116 >ILE^C 7 13.58 14.76 96.29 13.06 15.47 95.13 13.32 15.12 95.71 3 0 26.57 -999 ? C1 EDO E 116 >LEU^C 9 11.40 19.77 100.38 10.72 19.88 98.32 11.06 19.83 99.35 3 0 22.22 -999 ? C1 EDO E 116 >ARG^C 10 16.88 20.99 105.53 19.62 22.45 105.50 18.25 21.72 105.52 2 0 22.71 -999 ? O2 EDO C 116 >LYS^C 11 12.73 25.68 104.47 9.94 30.28 107.79 11.33 27.98 106.13 2 0 17.17 -999 ? O2 EDO C 116 >ALA.C 12 15.71 27.85 103.54 15.95 28.46 102.19 15.83 28.15 102.86 2 0 15.18 -999 ? O2 EDO C 116 >GLU.C 13 18.59 29.11 108.01 19.25 28.49 109.99 18.92 28.80 109.00 2 0 20.58 -999 ? O2 EDO C 116 >GLY.C 14 16.56 33.56 106.84 16.13 33.17 106.26 16.35 33.37 106.55 1 0 14.41 -999 ? O2 EDO C 116 >LYS.C 15 16.35 36.00 103.93 16.13 42.17 103.89 16.24 39.08 103.91 2 0 8.89 -999 ? O2 EDO C 116 >TRP^C 16 17.44 31.92 102.38 20.54 30.10 100.81 18.99 31.01 101.59 3 0 13.67 -999 ? O2 EDO C 116 >VAL^C 17 18.16 36.78 97.52 18.86 38.82 97.81 18.51 37.80 97.67 3 0 6.98 -999 ? O2 EDO C 116 >ILE^C 18 17.32 35.40 93.01 17.42 35.28 92.17 17.37 35.34 92.59 3 0 8.22 -999 ? O2 EDO C 116 >ARG^C 19 23.09 40.38 93.79 26.11 40.14 93.28 24.60 40.26 93.53 2 0 13.18 -999 ? O2 EDO C 116 >THR.C 20 22.28 39.54 88.58 20.94 40.44 87.12 21.61 39.99 87.85 2 0 10.92 -999 ? C2 EDO C 116 >ASP.C 21 26.59 41.64 87.55 26.18 42.30 85.56 26.39 41.97 86.56 2 0 14.39 -999 ? O2 EDO E 117 >SER.C 22 23.15 44.79 88.04 22.19 44.73 85.78 22.67 44.76 86.91 2 0 10.19 -999 ? O2 EDO E 117 >ALA.C 23 19.65 44.21 89.55 18.60 44.22 88.43 19.13 44.21 88.99 2 0 8.23 -999 ? C2 EDO C 116 >VAL^C 24 17.92 42.41 92.41 18.02 42.76 94.55 17.97 42.59 93.48 3 0 4.92 -999 ? C2 EDO C 116 >LEU^C 25 15.60 38.91 90.07 16.29 39.32 88.03 15.94 39.11 89.05 3 0 7.05 -999 ? C2 EDO C 116 >GLY^C 26 13.97 38.51 94.35 14.70 38.79 94.53 14.33 38.65 94.44 1 0 -3.57 -999 ? O2 EDO C 116s >GLU^C 27 15.21 40.76 98.79 15.27 42.42 100.19 15.24 41.59 99.49 2 0 -5.16 -999 ? O2 EDO C 116s >THR^C 28 12.18 35.92 100.21 11.73 33.91 99.56 11.95 34.91 99.89 2 0 9.01 -999 ? O2 EDO C 116 >LEU.C 29 10.99 35.32 104.80 11.76 37.04 105.81 11.38 36.18 105.31 3 0 11.46 -999 ? O2 EDO C 116 >ASN.C 30 8.63 31.56 102.19 7.78 32.20 104.01 8.21 31.88 103.10 2 0 13.25 -999 ? C2 EDO E 116 >ALA.C 31 12.70 29.94 99.96 14.14 30.43 99.79 13.42 30.19 99.88 2 0 12.20 -999 ? O2 EDO C 116 >ILE^C 32 11.48 25.38 99.26 10.29 24.65 99.39 10.88 25.02 99.32 3 0 17.25 -999 ? C1 EDO E 116 >GLU^C 33 18.32 23.69 100.29 19.41 22.88 101.91 18.87 23.28 101.10 2 0 20.93 -999 ? O2 EDO C 116 >LEU^C 34 15.08 21.15 96.05 14.63 19.71 94.49 14.85 20.43 95.27 3 0 21.44 -999 ? O2 EDO C 116 >THR^C 35 18.58 18.49 97.70 20.06 18.63 99.31 19.32 18.56 98.51 2 0 24.46 -999 ? O2 EDO C 116 >GLU^C 36 17.76 14.58 93.02 17.41 15.36 91.05 17.58 14.97 92.04 2 0 27.14 -999 ? O2 EDO C 116 >GLY.C 37 20.86 12.61 96.34 20.83 13.46 96.59 20.84 13.04 96.46 1 0 30.19 -999 ? O2 EDO C 116 >SER.C 38 24.29 14.16 97.02 26.17 13.05 95.96 25.23 13.61 96.49 2 0 31.54 -999 ? O2 EDO C 116 >ARG.C 39 21.69 15.90 91.32 21.65 17.02 88.44 21.67 16.46 89.88 2 0 27.12 -999 ? O2 EDO C 116 >ASP.C 40 24.96 21.60 94.41 27.07 21.32 94.24 26.02 21.46 94.32 2 0 24.76 -999 ? O2 EDO C 116 >PRO.C 41 22.55 22.81 98.57 21.82 21.75 96.71 22.18 22.28 97.64 3 0 21.59 -999 ? O2 EDO C 116 >VAL^C 42 18.95 24.19 94.55 18.45 23.63 92.49 18.70 23.91 93.52 3 0 18.82 -999 ? O2 EDO C 116 >ILE^C 43 17.68 28.47 96.50 17.69 28.24 97.88 17.68 28.35 97.19 3 0 14.28 -999 ? O2 EDO C 116 >TYR^C 44 12.90 25.46 93.75 13.80 23.75 91.72 13.35 24.60 92.74 3 0 17.28 -999 ? C1 EDO E 116 >PHE.C 45 13.92 32.57 95.04 16.49 33.15 95.89 15.20 32.86 95.47 3 0 9.16 -999 ? O2 EDO C 116 >PRO~C 46 8.53 32.27 97.88 8.82 31.64 95.73 8.68 31.95 96.80 3 0 9.74 -999 ? C1 EDO E 116 >ARG~C 47 4.97 32.85 89.11 5.83 30.77 87.01 5.40 31.81 88.06 2 0 12.58 -999 ? O2 EDO E 116 >GLU~C 48 4.74 35.40 96.74 3.34 34.45 98.03 4.04 34.93 97.38 2 0 -8.77 -999 ? O2 EDO E 116s >ASP~C 49 9.24 36.47 96.82 8.14 36.50 98.59 8.69 36.48 97.70 2 0 6.45 -999 ? C2 EDO E 116 >VAL~C 50 10.28 37.45 92.28 11.25 35.78 91.29 10.77 36.61 91.79 3 0 5.44 -999 ? C1 EDO E 116 >ALA~C 51 10.08 40.51 89.92 11.10 41.61 89.89 10.59 41.06 89.91 2 0 3.91 -999 ? O1 EDO E 116 >MET?C 52 8.32 38.54 87.20 8.66 35.18 87.83 8.49 36.86 87.51 2 0 8.53 -999 ? C1 EDO E 116 >VAL~C 53 7.72 41.65 85.12 7.84 43.82 85.28 7.78 42.74 85.20 3 0 8.10 -999 ? O1 EDO E 116 >MET?C 54 11.35 41.04 83.92 12.12 44.10 84.61 11.73 42.57 84.26 2 0 9.19 -999 ? O2 EDO E 117 >PHE^C 55 11.28 36.43 85.11 13.11 36.30 87.21 12.20 36.36 86.16 3 0 9.72 -999 ? C1 EDO E 116 >ASP^C 56 10.08 36.47 78.22 9.71 38.47 77.88 9.89 37.47 78.05 2 0 15.38 -999 ? O2 EDO E 117 >LYS^C 57 8.19 32.34 79.32 3.49 28.03 80.98 5.84 30.19 80.15 2 0 18.68 -999 ? O2 EDO E 116 >SER^C 58 10.39 30.37 76.93 12.40 29.06 76.49 11.40 29.71 76.71 2 0 21.50 -999 ? C1 EDO E 116 >LYS^C 60 12.18 25.36 76.24 18.00 24.36 78.80 15.09 24.86 77.52 2 0 24.42 -999 ? C1 EDO E 116 >VAL^C 61 10.95 22.57 78.56 8.91 22.09 77.82 9.93 22.33 78.19 3 0 24.56 -999 ? C1 EDO E 116 >THR^C 62 12.77 19.69 80.21 14.51 20.69 80.95 13.64 20.19 80.58 2 0 24.91 -999 ? C1 EDO E 116 >ALA^C 63 11.33 16.54 81.73 10.72 15.47 80.83 11.02 16.00 81.28 2 0 28.93 -999 ? C1 EDO E 116 >CYH^C 64 12.38 15.13 85.05 13.04 15.21 87.70 12.71 15.17 86.38 2 0 27.07 -999 ? C1 EDO E 116 >PRO.C 65 12.84 10.87 84.98 11.32 12.27 85.82 12.08 11.57 85.40 3 0 31.01 -999 ? C1 EDO E 116 >LEU.C 66 12.11 12.77 90.63 13.31 11.12 91.32 12.71 11.94 90.98 3 0 29.69 -999 ? C1 EDO E 116 >LYS.C 67 9.88 16.34 89.65 15.17 17.69 89.19 12.53 17.01 89.42 2 0 24.84 -999 ? C1 EDO E 116 >GLY^C 68 7.89 16.70 86.40 8.68 16.96 86.37 8.28 16.83 86.39 1 0 25.65 -999 ? C1 EDO E 116 >GLU^C 69 7.56 20.02 81.23 6.15 19.95 79.67 6.86 19.99 80.45 2 0 25.64 -999 ? O2 EDO E 116 >ALA^C 70 10.35 22.31 84.04 11.88 22.25 84.28 11.12 22.28 84.16 2 0 21.48 -999 ? C1 EDO E 116 >SER^C 71 9.12 25.45 82.29 6.76 25.35 82.35 7.94 25.40 82.32 2 0 19.67 -999 ? O2 EDO E 116 >TYR^C 72 13.74 26.37 80.99 15.22 24.25 82.04 14.48 25.31 81.52 3 0 20.93 -999 ? C1 EDO E 116 >TYR^C 73 9.98 31.90 83.11 7.32 31.19 83.56 8.65 31.55 83.34 3 0 14.29 -999 ? C1 EDO E 116 >SER^C 74 14.34 34.31 80.06 14.66 33.49 77.77 14.50 33.90 78.91 2 0 18.65 -999 ? O1 EDO E 116 >ILE^C 75 16.13 37.17 83.41 16.35 36.96 84.79 16.24 37.07 84.10 3 0 12.16 -999 ? C2 EDO C 116 >VAL^C 76 15.64 40.81 80.60 14.33 41.58 78.96 14.99 41.20 79.78 3 0 10.94 -999 ? O2 EDO E 117 >GLY^C 77 18.08 43.37 82.11 18.12 43.42 81.28 18.10 43.40 81.70 1 0 8.74 -999 ? O2 EDO E 117 >ALA.C 78 20.43 46.26 81.39 21.30 46.96 82.41 20.87 46.61 81.90 2 0 7.17 -999 ? O2 EDO E 117 >SER.C 79 22.85 44.06 79.42 24.59 43.91 81.14 23.72 43.99 80.28 2 0 11.65 -999 ? O2 EDO E 117 >GLY^C 80 20.21 42.17 77.46 20.20 41.99 78.30 20.20 42.08 77.88 1 0 11.41 -999 ? O2 EDO E 117 >THR^C 81 18.43 38.88 77.82 16.70 38.42 76.63 17.56 38.65 77.23 2 0 14.44 -999 ? O2 EDO E 117 >LEU^C 82 19.85 36.06 81.50 21.44 37.34 82.39 20.65 36.70 81.94 3 0 15.75 -999 ? C2 EDO C 116 >LYS^C 83 18.14 33.24 77.83 15.61 31.03 72.95 16.88 32.14 75.39 2 0 22.67 -999 ? O2 EDO E 117 >ASP^C 84 16.83 29.16 78.86 15.69 29.03 77.08 16.26 29.10 77.97 2 0 21.86 -999 ? C1 EDO E 116 >ALA^C 85 18.15 31.50 82.97 18.74 32.92 83.15 18.45 32.21 83.06 2 0 15.95 -999 ? C2 EDO C 116 >ALA^C 86 15.30 30.46 85.29 14.57 31.62 85.92 14.93 31.04 85.61 2 0 13.74 -999 ? C1 EDO E 116 >TRP^C 87 13.92 24.77 87.17 17.70 25.80 87.38 15.81 25.28 87.28 3 0 18.63 -999 ? C1 EDO E 116 >SER^C 88 9.84 26.36 87.44 7.77 27.27 88.37 8.81 26.82 87.90 2 0 15.03 -999 ? C1 EDO E 116 >TYR^C 89 9.80 21.45 88.40 12.17 20.42 87.34 10.99 20.94 87.87 3 0 21.27 -999 ? C1 EDO E 116 >GLU.C 90 5.29 26.47 85.97 4.70 27.96 84.59 5.00 27.22 85.28 2 0 16.33 -999 ? O2 EDO E 116 >SER.C 91 2.72 21.24 87.92 0.89 21.90 86.56 1.81 21.57 87.24 2 0 21.50 -999 ? O2 EDO E 116 >PRO.C 92 5.02 21.08 91.46 4.55 19.64 89.81 4.78 20.36 90.64 3 0 21.35 -999 ? O2 EDO E 116 >LYS.C 93 4.80 15.38 90.44 5.52 12.46 85.71 5.16 13.92 88.08 2 0 30.05 -999 ? O2 EDO E 116 >GLU.C 94 1.99 12.45 95.21 -0.10 12.12 95.25 0.94 12.29 95.23 2 0 30.05 -999 ? O2 EDO E 116 >GLY.C 95 5.33 14.81 96.81 5.21 15.40 96.25 5.27 15.10 96.53 1 0 26.81 -999 ? C1 EDO E 116 >LEU~C 96 7.69 17.83 94.12 9.68 17.05 94.04 8.68 17.44 94.08 3 0 23.79 -999 ? C1 EDO E 116 >GLU~C 97 1.69 18.78 94.96 1.95 16.74 95.57 1.82 17.76 95.26 2 0 25.15 -999 ? O2 EDO E 116 >ALA~C 98 5.50 22.61 97.91 6.39 22.17 99.08 5.94 22.39 98.50 2 0 19.90 -999 ? C2 EDO E 116 >ILE~C 99 8.99 23.60 94.74 10.06 22.68 94.68 9.52 23.14 94.71 3 0 18.13 -999 ? C1 EDO E 116 >ALA~C 100 4.69 24.43 92.57 3.23 24.05 92.84 3.96 24.24 92.70 2 0 17.69 -999 ? O2 EDO E 116 >GLY.C 101 5.33 27.56 90.50 5.89 27.28 91.00 5.61 27.42 90.75 1 0 14.27 -999 ? O2 EDO E 116 >TYR.C 102 8.38 27.94 94.98 7.12 28.28 97.48 7.75 28.11 96.23 3 0 13.37 -999 ? C1 EDO E 116 >LEU^C 103 11.57 31.16 89.91 9.81 31.32 88.64 10.69 31.24 89.27 3 0 11.15 -999 ? C1 EDO E 116 >ALA^C 104 15.08 28.47 90.54 15.36 27.02 90.67 15.22 27.74 90.61 2 0 15.70 -999 ? O2 EDO C 116 >PHE^C 105 17.05 32.19 89.54 14.69 33.56 89.92 15.87 32.88 89.73 3 0 10.96 -999 ? O2 EDO C 116 >ALA.C 106 21.07 29.19 86.54 21.12 29.27 85.00 21.09 29.23 85.77 2 0 18.16 -999 ? O2 EDO C 116 >PRO.C 107 24.53 27.75 88.77 23.71 29.74 88.17 24.12 28.74 88.47 3 0 18.41 -999 ? O2 EDO C 116 >ASP.C 108 26.33 30.17 83.99 24.43 30.15 83.00 25.38 30.16 83.50 2 0 20.39 -999 ? C2 EDO C 116 >CYH.C 109 24.61 34.30 85.22 22.29 33.77 83.77 23.45 34.03 84.49 2 0 16.65 -999 ? C2 EDO C 116 >THR.C 110 22.80 34.88 88.51 20.94 33.83 88.17 21.87 34.35 88.34 2 0 13.30 -999 ? O2 EDO C 116 >LYS^C 111 23.78 34.83 92.15 28.96 35.47 95.49 26.37 35.15 93.82 2 0 16.97 -999 ? O2 EDO C 116 >VAL^C 112 21.59 33.26 94.85 20.02 31.79 94.44 20.81 32.52 94.65 3 0 12.02 -999 ? O2 EDO C 116 >GLY^C 113 22.43 33.39 98.54 21.70 33.74 98.48 22.07 33.57 98.51 1 0 12.84 -999 ? O2 EDO C 116 >GLN^C 114 20.92 33.57 104.54 21.08 32.22 106.16 21.00 32.89 105.35 2 0 16.35 -999 ? O2 EDO C 116 >TYR.C 115 20.50 40.10 103.14 21.01 42.87 102.88 20.76 41.48 103.01 3 0 10.64 -999 ? O2 EDO C 116 >HIS.D 6 51.32 57.73 110.03 50.38 59.01 108.66 50.85 58.37 109.34 3 0 43.38 -999 ? O2 EDO C 116 >ILE^D 7 48.21 53.46 110.57 47.56 52.84 109.36 47.88 53.15 109.96 3 0 39.24 -999 ? O2 EDO C 116 >ARG^D 8 45.02 55.68 118.06 42.73 57.78 118.06 43.88 56.73 118.06 2 0 39.20 -999 ? C1 EDO B 116 >LEU^D 9 44.00 49.79 114.67 44.20 49.00 112.64 44.10 49.39 113.66 3 0 36.62 -999 ? O2 EDO C 116 >ARG^D 10 40.80 54.82 119.49 38.69 57.05 119.05 39.75 55.93 119.27 2 0 35.32 -999 ? C1 EDO B 116 >LYS^D 11 37.84 49.28 118.44 34.35 45.26 121.79 36.10 47.27 120.11 2 0 31.26 -999 ? C2 EDO B 116 >ALA.D 12 34.83 51.29 117.21 34.20 51.17 115.84 34.51 51.23 116.53 2 0 29.69 -999 ? C1 EDO B 116 >GLU.D 13 34.37 52.27 122.11 34.93 50.35 122.86 34.65 51.31 122.49 2 0 31.92 -999 ? C2 EDO B 116 >GLY.D 14 28.97 50.48 120.15 29.52 50.16 119.65 29.25 50.32 119.90 1 0 25.46 -999 ? C2 EDO B 116 >LYS.D 15 26.92 49.26 117.20 21.05 47.13 116.51 23.99 48.19 116.85 2 0 16.98 -999 ? C2 EDO B 116 >TRP^D 16 30.50 51.43 115.80 31.43 54.84 114.10 30.97 53.14 114.95 3 0 26.54 -999 ? C1 EDO B 116 >VAL^D 17 26.03 50.34 110.62 23.87 50.40 110.86 24.95 50.37 110.74 3 0 20.26 -999 ? C1 EDO B 116 >ILE^D 18 27.92 49.68 106.29 28.18 49.78 105.51 28.05 49.73 105.90 3 0 19.77 -999 ? O2 EDO C 116 >ARG^D 19 21.36 53.59 106.30 20.89 56.51 105.51 21.13 55.05 105.90 2 0 18.68 -999 ? C1 EDO B 116 >THR.D 20 22.69 52.68 101.26 22.43 51.00 99.89 22.56 51.84 100.57 2 0 13.60 -999 ? C2 EDO C 116 >ASP.D 21 19.54 56.08 99.83 19.61 55.48 97.79 19.58 55.78 98.81 2 0 14.46 -999 ? O1 EDO C 116 >SER.D 22 17.51 51.80 100.43 18.02 50.89 98.22 17.76 51.35 99.33 2 0 10.17 -999 ? O1 EDO C 116 >ALA.D 23 19.07 48.79 102.22 19.37 47.76 101.14 19.22 48.27 101.68 2 0 10.25 -999 ? O2 EDO C 116 >VAL^D 24 21.14 47.90 105.32 20.61 48.10 107.43 20.88 48.00 106.37 3 0 14.67 -999 ? O2 EDO C 116 >LEU^D 25 25.28 46.78 103.28 24.87 47.24 101.14 25.08 47.01 102.21 3 0 14.58 -999 ? O2 EDO C 116 >GLY^D 26 25.91 45.58 107.74 25.42 46.19 107.85 25.66 45.89 107.79 1 0 18.03 -999 ? O2 EDO C 116 >GLU^D 27 23.18 46.17 112.08 21.73 45.60 113.56 22.45 45.89 112.82 2 0 17.58 -999 ? C1 EDO B 116 >THR^D 28 28.64 45.13 113.81 30.73 45.18 113.29 29.69 45.15 113.55 2 0 25.19 -999 ? O2 EDO C 116 >LEU.D 29 29.15 44.53 118.56 26.98 44.60 119.15 28.06 44.57 118.86 3 0 24.62 -999 ? C2 EDO B 116 >ASN.D 30 33.73 43.31 116.24 33.14 42.29 118.02 33.44 42.80 117.13 2 0 29.81 -999 ? C2 EDO B 116 >ALA.D 31 34.11 47.56 113.79 33.21 48.74 113.50 33.66 48.15 113.64 2 0 27.78 -999 ? O2 EDO C 116 >ILE^D 32 38.80 47.78 113.27 39.80 46.81 113.46 39.30 47.29 113.37 3 0 32.09 -999 ? O2 EDO C 116 >GLU^D 33 38.11 54.94 113.99 38.80 56.22 115.50 38.45 55.58 114.74 2 0 34.76 -999 ? C1 EDO B 116 >LEU^D 34 41.82 52.51 110.00 43.32 52.53 108.41 42.57 52.52 109.20 3 0 34.12 -999 ? O2 EDO C 116 >THR^D 35 43.06 56.83 111.52 42.33 58.19 113.11 42.70 57.51 112.31 2 0 37.76 -999 ? O2 EDO C 116 >GLU^D 36 47.12 57.30 106.95 46.77 56.43 105.03 46.95 56.86 105.99 2 0 37.82 -999 ? O2 EDO C 116 >GLY.D 37 47.72 60.88 110.35 46.95 60.56 110.58 47.34 60.72 110.46 1 0 42.12 -999 ? O2 EDO C 116 >SER.D 38 45.06 63.54 110.83 46.21 65.55 110.10 45.63 64.54 110.47 2 0 41.97 -999 ? O1 EDO A 116 >ARG.D 39 43.66 60.21 104.81 44.56 59.05 102.07 44.11 59.63 103.44 2 0 34.92 -999 ? O1 EDO E 117 >ASP.D 40 38.07 61.81 107.98 37.68 63.87 108.09 37.88 62.84 108.03 2 0 34.43 -999 ? O1 EDO A 116 >PRO.D 41 37.71 59.05 112.05 38.96 58.67 110.23 38.33 58.86 111.14 3 0 34.15 -999 ? O2 EDO C 116 >VAL^D 42 37.79 55.07 108.14 38.47 54.75 106.04 38.13 54.91 107.09 3 0 30.44 -999 ? O2 EDO C 116 >ILE^D 43 34.09 52.59 110.04 34.29 52.70 111.44 34.19 52.65 110.74 3 0 28.10 -999 ? O2 EDO C 116 >TYR^D 44 38.69 48.97 107.81 40.22 50.24 105.87 39.46 49.60 106.84 3 0 29.63 -999 ? O2 EDO C 116 >PHE.D 45 31.54 47.50 108.70 30.08 49.81 109.25 30.81 48.65 108.97 3 0 23.19 -999 ? O2 EDO C 116 >PRO~D 46 33.40 42.67 111.93 34.11 43.09 109.81 33.76 42.88 110.87 3 0 25.68 -999 ? O2 EDO C 116 >ARG~D 47 34.81 38.59 103.54 36.54 40.14 101.47 35.67 39.36 102.51 2 0 24.13 -999 ? O2 EDO C 116 >GLU~D 48 31.72 38.01 110.98 32.96 37.07 112.37 32.34 37.54 111.67 2 0 26.40 -999 ? O2 EDO C 116 >ASP~D 49 29.27 41.87 110.80 29.48 40.79 112.66 29.38 41.33 111.73 2 0 23.67 -999 ? O2 EDO C 116 >VAL~D 50 28.31 42.30 106.03 29.61 43.68 105.05 28.96 42.99 105.54 3 0 18.71 -999 ? O2 EDO C 116 >ALA~D 51 25.67 40.94 103.56 24.31 41.53 103.39 24.99 41.23 103.48 2 0 13.61 -999 ? O2 EDO C 116 >MET?D 52 28.31 39.79 101.07 31.26 41.25 101.82 29.78 40.52 101.45 2 0 19.12 -999 ? O2 EDO C 116 >VAL~D 53 25.68 38.13 98.88 23.56 37.54 98.93 24.62 37.83 98.90 3 0 12.54 -999 ? O2 EDO C 116 >MET?D 54 25.12 41.64 97.43 21.87 41.53 98.00 23.50 41.59 97.72 2 0 9.01 -999 ? O2 EDO C 116 >PHE^D 55 29.52 43.06 98.75 28.98 44.88 100.73 29.25 43.97 99.74 3 0 16.72 -999 ? O2 EDO C 116 >ASP^D 56 30.23 41.62 91.97 28.43 40.57 91.53 29.33 41.10 91.75 2 0 15.71 -999 ? C2 EDO C 116 >LYS^D 57 34.67 41.31 93.48 40.29 38.63 95.43 37.48 39.97 94.46 2 0 27.25 -999 ? O2 EDO C 116 >SER^D 58 35.96 43.89 91.02 36.54 46.21 90.53 36.25 45.05 90.77 2 0 22.88 -999 ? O1 EDO E 117 >GLU^D 59 37.93 42.83 86.71 38.37 41.98 84.81 38.15 42.40 85.76 2 0 24.54 -999 ? O2 EDO E 117 >LYS^D 60 40.19 47.21 90.37 38.83 53.18 92.40 39.51 50.19 91.38 2 0 24.45 -999 ? O1 EDO E 117 >VAL^D 61 43.07 47.10 92.84 44.01 45.28 92.07 43.54 46.19 92.45 3 0 29.72 -999 ? O1 EDO E 117 >THR^D 62 45.08 49.89 94.49 43.45 51.24 95.04 44.26 50.56 94.76 2 0 29.88 -999 ? O1 EDO E 117 >ALA^D 63 48.41 49.77 96.30 49.72 49.60 95.52 49.07 49.69 95.91 2 0 35.86 -999 ? O1 EDO E 117 >CYH^D 64 48.92 51.59 99.56 48.12 52.59 101.95 48.52 52.09 100.75 2 0 37.09 -999 ? O2 EDO C 116 >PRO.D 65 52.70 53.77 99.60 51.87 51.90 100.54 52.29 52.83 100.07 3 0 39.94 -999 ? O1 EDO E 117 >LEU.D 66 50.90 52.45 105.35 51.87 54.24 106.12 51.38 53.34 105.73 3 0 41.16 -999 ? O2 EDO C 116 >LYS.D 67 48.51 48.89 104.29 45.42 53.34 103.54 46.97 51.11 103.91 2 0 35.14 -999 ? O2 EDO C 116 >GLY^D 68 49.09 46.73 101.18 48.57 47.38 101.07 48.83 47.06 101.12 1 0 36.65 -999 ? O2 EDO C 116 >GLU^D 69 46.49 44.92 95.90 47.06 43.42 94.50 46.78 44.17 95.20 2 0 33.89 -999 ? O2 EDO C 116 >ALA^D 70 43.15 46.98 98.38 42.74 48.44 98.42 42.95 47.71 98.40 2 0 30.40 -999 ? O2 EDO C 116 >SER^D 71 40.66 44.65 96.66 41.49 42.44 96.97 41.08 43.55 96.81 2 0 28.32 -999 ? O2 EDO C 116 >TYR^D 72 38.44 48.64 94.90 39.93 50.80 95.86 39.18 49.72 95.38 3 0 26.60 -999 ? O1 EDO E 117 >TYR^D 73 34.25 43.35 97.08 35.86 41.19 97.77 35.06 42.27 97.43 3 0 21.93 -999 ? O2 EDO C 116 >SER^D 74 30.74 46.47 93.65 31.56 46.70 91.38 31.15 46.59 92.51 2 0 18.89 -999 ? O2 EDO E 117 >ILE^D 75 27.31 47.33 96.80 27.43 47.65 98.13 27.37 47.49 97.46 3 0 15.32 -999 ? C2 EDO C 116 >VAL^D 76 24.16 45.61 93.85 23.85 44.07 92.28 24.00 44.84 93.07 3 0 11.15 -999 ? C2 EDO C 116 >GLY^D 77 20.91 47.20 95.02 20.91 47.17 94.20 20.91 47.18 94.61 1 0 8.99 -999 ? C2 EDO C 116 >ALA.D 78 17.44 48.36 94.02 16.45 49.06 94.96 16.94 48.71 94.49 2 0 7.16 -999 ? C2 EDO C 116 >SER.D 79 18.86 51.23 91.96 18.42 52.79 93.70 18.64 52.01 92.83 2 0 11.38 -999 ? C2 EDO C 116 >GLY^D 80 21.63 49.26 90.29 21.75 49.37 91.12 21.69 49.32 90.71 1 0 10.44 -999 ? O2 EDO E 117 >THR^D 81 25.32 48.68 90.87 26.63 47.28 89.83 25.97 47.98 90.35 2 0 13.99 -999 ? O2 EDO E 117 >LEU^D 82 27.23 51.15 94.58 25.40 52.27 95.27 26.31 51.71 94.93 3 0 15.96 -999 ? C2 EDO C 116 >LYS^D 83 30.67 50.25 91.19 33.44 48.72 85.99 32.06 49.49 88.59 2 0 17.74 -999 ? O1 EDO E 117 >ASP^D 84 34.93 50.38 92.47 35.40 49.28 90.66 35.17 49.83 91.57 2 0 21.11 -999 ? O1 EDO E 117 >ALA^D 85 31.96 51.14 96.33 30.42 51.21 96.36 31.19 51.18 96.35 2 0 19.35 -999 ? C2 EDO C 116 >ALA^D 86 33.76 48.99 98.93 32.82 47.95 99.58 33.29 48.47 99.25 2 0 20.94 -999 ? O2 EDO C 116 >TRP^D 87 39.37 49.67 101.30 37.15 52.92 101.08 38.26 51.30 101.19 3 0 27.37 -999 ? O2 EDO C 116 >SER^D 88 39.28 45.38 101.68 39.20 43.20 102.76 39.24 44.29 102.22 2 0 27.01 -999 ? O2 EDO C 116 >TYR^D 89 43.85 47.01 102.84 44.05 49.58 101.69 43.95 48.29 102.26 3 0 32.13 -999 ? O2 EDO C 116 >GLU.D 90 40.71 40.75 100.68 39.68 39.59 99.21 40.19 40.17 99.94 2 0 26.81 -999 ? O2 EDO C 116 >SER.D 91 46.42 40.41 102.92 46.48 38.51 101.44 46.45 39.46 102.18 2 0 33.95 -999 ? O2 EDO C 116 >PRO.D 92 45.58 42.85 106.32 47.18 42.79 104.75 46.38 42.82 105.54 3 0 34.66 -999 ? O2 EDO C 116 >LYS.D 93 51.04 44.56 105.55 53.76 46.44 101.22 52.40 45.50 103.38 2 0 41.21 -999 ? O2 EDO C 116 >GLU.D 94 54.44 42.42 110.06 56.14 42.60 111.29 55.29 42.51 110.67 2 0 45.74 -999 ? O2 EDO C 116 >GLY.D 95 51.01 45.58 111.87 50.53 45.23 111.29 50.77 45.40 111.58 1 0 41.35 -999 ? O2 EDO C 116 >LEU~D 96 47.59 46.71 108.91 47.95 48.85 108.76 47.77 47.78 108.83 3 0 37.51 -999 ? O2 EDO C 116 >GLU~D 97 48.62 40.72 110.07 50.33 41.84 110.70 49.47 41.28 110.39 2 0 40.10 -999 ? O2 EDO C 116 >ALA~D 98 43.54 43.13 112.61 43.59 44.16 113.71 43.56 43.64 113.16 2 0 35.49 -999 ? O2 EDO C 116 >ILE~D 99 41.71 45.97 109.11 42.21 47.23 108.89 41.96 46.60 109.00 3 0 32.11 -999 ? O2 EDO C 116 >ALA~D 100 42.49 41.49 107.24 43.40 40.31 107.60 42.95 40.90 107.42 2 0 32.55 -999 ? O2 EDO C 116 >GLY.D 101 39.43 40.84 105.10 39.49 41.51 105.52 39.46 41.17 105.31 1 0 27.93 -999 ? O2 EDO C 116 >TYR.D 102 37.74 43.80 109.22 37.80 42.62 111.76 37.77 43.21 110.49 3 0 28.80 -999 ? O2 EDO C 116 >LEU^D 103 33.95 45.45 103.85 34.36 43.78 102.50 34.15 44.61 103.18 3 0 22.47 -999 ? O2 EDO C 116 >ALA^D 104 35.35 49.77 104.30 36.63 50.56 104.49 35.99 50.16 104.39 2 0 26.56 -999 ? O2 EDO C 116 >PHE^D 105 31.29 50.19 102.96 30.78 47.53 103.44 31.04 48.86 103.20 3 0 20.65 -999 ? O2 EDO C 116 >ALA.D 106 32.95 54.91 99.82 32.91 54.79 98.29 32.93 54.85 99.05 2 0 23.39 -999 ? O1 EDO E 117 >PRO.D 107 33.06 58.76 101.89 31.49 57.31 101.21 32.27 58.03 101.55 3 0 25.53 -999 ? C2 EDO C 116 >ASP.D 108 30.55 59.36 96.84 31.61 57.63 96.23 31.08 58.49 96.53 2 0 21.26 -999 ? O1 EDO A 116 >CYH.D 109 27.06 56.45 97.98 28.42 54.51 96.59 27.74 55.48 97.28 2 0 19.23 -999 ? O1 EDO E 117 >THR.D 110 26.95 54.75 101.37 28.67 53.55 101.22 27.81 54.15 101.29 2 0 20.11 -999 ? C2 EDO C 116 >LYS^D 111 26.43 55.92 104.91 24.41 60.88 107.84 25.42 58.40 106.37 2 0 22.91 -999 ? C1 EDO B 116 >VAL^D 112 28.41 54.57 107.83 30.33 53.58 107.78 29.37 54.08 107.81 3 0 23.73 -999 ? O2 EDO C 116 >GLY^D 113 27.83 55.54 111.47 27.70 54.74 111.44 27.77 55.14 111.45 1 0 23.75 -999 ? C1 EDO B 116 >GLN^D 114 27.67 54.45 117.54 28.82 55.05 119.21 28.25 54.75 118.38 2 0 25.56 -999 ? C1 EDO B 116 >TYR.D 115 21.73 51.90 115.93 19.02 51.55 115.37 20.38 51.72 115.65 3 0 16.08 -999 ? C1 EDO B 116 >HIS.E 6 -17.10 57.50 81.37 -17.66 55.75 80.35 -17.38 56.63 80.86 3 0 31.00 -999 ? O2 EDO E 116 >ILE^E 7 -11.27 59.20 82.42 -10.27 59.32 81.31 -10.77 59.26 81.86 3 0 26.55 -999 ? O1 EDO A 116 >ARG^E 8 -10.47 55.80 90.06 -9.88 53.02 88.73 -10.18 54.41 89.40 2 0 20.60 -999 ? O2 EDO E 116 >LEU^E 9 -5.94 60.07 86.70 -5.60 60.72 84.67 -5.77 60.39 85.68 3 0 21.92 -999 ? O1 EDO A 116 >ARG^E 10 -6.57 54.28 91.55 -6.02 51.24 91.31 -6.29 52.76 91.43 2 0 16.01 -999 ? O2 EDO E 116 >LYS^E 11 -0.74 57.13 90.86 4.33 58.33 94.40 1.79 57.73 92.63 2 0 15.85 -999 ? O1 EDO C 116 >ALA.E 12 0.60 53.67 89.93 1.16 53.26 88.60 0.88 53.46 89.26 2 0 13.91 -999 ? O2 EDO E 116 >GLU.E 13 0.86 50.24 94.05 0.39 49.24 95.87 0.62 49.74 94.96 2 0 10.10 -999 ? O2 EDO E 116 >GLY.E 14 5.76 51.23 93.26 5.49 51.75 92.68 5.63 51.49 92.97 1 0 9.17 -999 ? O1 EDO C 116 >LYS.E 15 8.24 50.84 90.41 14.20 49.23 90.49 11.22 50.03 90.45 2 0 7.54 -999 ? O1 EDO C 116 >TRP^E 16 4.15 50.99 88.69 1.50 48.68 86.97 2.82 49.83 87.83 3 0 10.85 -999 ? O2 EDO E 116 >VAL^E 17 8.68 49.02 83.94 10.36 47.66 84.21 9.52 48.34 84.08 3 0 7.67 -999 ? C2 EDO E 117 >ILE^E 18 7.76 50.37 79.49 7.79 50.31 78.63 7.78 50.34 79.06 3 0 8.04 -999 ? C2 EDO E 117 >ARG^E 19 10.99 43.51 80.28 9.74 40.82 79.51 10.36 42.16 79.90 2 0 12.98 -999 ? O2 EDO E 117 >THR.E 20 10.45 44.55 74.95 11.78 45.62 73.65 11.11 45.09 74.30 2 0 10.95 -999 ? C2 EDO E 117 >ASP.E 21 11.26 39.86 73.92 11.93 40.12 71.95 11.60 39.99 72.93 2 0 15.91 -999 ? O2 EDO E 117 >SER.E 22 15.30 42.27 74.54 15.65 43.15 72.30 15.48 42.71 73.42 2 0 12.93 -999 ? O2 EDO E 117 >ALA.E 23 15.69 45.74 76.14 16.06 46.75 75.04 15.88 46.25 75.59 2 0 8.50 -999 ? O2 EDO E 117 >VAL^E 24 14.37 47.87 79.00 14.66 47.59 81.14 14.52 47.73 80.07 3 0 4.78 -999 ? O2 EDO E 117 >LEU^E 25 11.71 51.06 76.64 12.10 50.53 74.56 11.91 50.79 75.60 3 0 6.80 -999 ? C2 EDO E 117 >GLY^E 26 11.63 52.67 80.96 11.69 51.89 81.13 11.66 52.28 81.05 1 0 -3.51 -999 ? C2 EDO E 117s >GLU^E 27 13.50 51.01 85.34 14.67 50.48 87.02 14.08 50.74 86.18 2 0 5.58 -999 ? O2 EDO E 117 >THR^E 28 9.39 54.96 86.79 7.66 56.05 86.06 8.53 55.50 86.43 2 0 9.36 -999 ? O1 EDO A 116 >LEU.E 29 9.06 56.07 91.43 10.60 54.87 92.40 9.83 55.47 91.92 3 0 11.89 -999 ? O1 EDO A 116 >ASN.E 30 6.16 59.47 88.75 7.02 60.05 90.58 6.59 59.76 89.67 2 0 12.30 -999 ? O1 EDO A 116 >ALA.E 31 3.52 56.10 86.43 3.60 54.58 86.21 3.56 55.34 86.32 2 0 12.68 -999 ? C2 EDO E 117 >ILE^E 32 -0.49 58.57 85.64 -0.88 59.89 85.75 -0.69 59.23 85.69 3 0 16.86 -999 ? O1 EDO A 116 >GLU^E 33 -3.98 52.32 86.34 -5.07 51.36 87.86 -4.53 51.84 87.10 2 0 16.26 -999 ? O2 EDO E 116 >LEU^E 34 -5.51 56.28 82.24 -6.81 57.04 80.65 -6.16 56.66 81.44 3 0 21.64 -999 ? C2 EDO E 117 >THR^E 35 -9.03 53.53 83.71 -9.30 52.07 85.32 -9.17 52.80 84.51 2 0 20.74 -999 ? O2 EDO E 116 >GLU^E 36 -12.60 55.36 78.99 -12.09 55.63 76.92 -12.34 55.50 77.95 2 0 27.72 -999 ? C2 EDO E 117 >GLY.E 37 -15.14 52.80 82.39 -14.37 52.53 82.45 -14.76 52.66 82.42 1 0 26.85 -999 ? O2 EDO E 116 >SER.E 38 -14.91 49.02 82.05 -16.22 48.44 80.08 -15.57 48.73 81.06 2 0 27.32 -999 ? O2 EDO E 116 >ARG.E 39 -11.26 51.43 77.21 -12.49 52.34 74.53 -11.87 51.89 75.87 2 0 28.43 -999 ? C2 EDO E 117 >ASP.E 40 -7.51 46.42 80.43 -8.41 44.49 80.18 -7.96 45.46 80.30 2 0 20.28 -999 ? O2 EDO E 116 >PRO.E 41 -5.88 48.50 84.50 -6.68 49.55 82.67 -6.28 49.03 83.59 3 0 17.91 -999 ? O2 EDO E 116 >VAL^E 42 -3.56 51.75 80.68 -3.89 52.27 78.54 -3.73 52.01 79.61 3 0 18.94 -999 ? C2 EDO E 117 >ILE^E 43 0.76 51.77 82.84 0.34 51.76 84.18 0.55 51.77 83.51 3 0 14.78 -999 ? C2 EDO E 117 >TYR^E 44 -0.67 57.30 80.22 -2.49 57.03 78.13 -1.58 57.16 79.17 3 0 17.41 -999 ? C2 EDO E 117 >PHE.E 45 5.89 54.40 81.47 5.67 51.76 82.25 5.78 53.08 81.86 3 0 9.37 -999 ? C2 EDO E 117 >PRO~E 46 7.06 59.49 84.51 6.30 59.47 82.37 6.68 59.48 83.44 3 0 9.24 -999 ? O1 EDO A 116 >ARG~E 47 8.63 63.08 75.94 6.46 62.71 73.77 7.54 62.90 74.86 2 0 12.55 -999 ? C2 EDO A 116 >GLU~E 48 11.00 62.39 83.55 10.69 63.94 84.95 10.84 63.17 84.25 2 0 -7.98 -999 ? O1 EDO A 116s >ASP~E 49 11.00 57.67 83.58 11.35 58.74 85.32 11.17 58.21 84.45 2 0 5.49 -999 ? O1 EDO A 116 >VAL~E 50 11.68 56.56 79.01 9.87 56.04 78.00 10.77 56.30 78.50 3 0 5.57 -999 ? C2 EDO A 116 >ALA~E 51 14.69 55.99 76.66 15.46 54.69 76.57 15.08 55.33 76.61 2 0 4.27 -999 ? C1 EDO E 117 >MET?E 52 13.36 58.31 73.98 10.25 58.88 74.58 11.80 58.60 74.28 2 0 8.01 -999 ? C2 EDO A 116 >VAL~E 53 16.58 57.99 71.93 18.55 57.03 72.18 17.56 57.51 72.06 3 0 8.01 -999 ? C2 EDO A 116 >MET?E 54 15.06 54.76 70.55 17.75 52.91 71.34 16.40 53.84 70.94 2 0 9.50 -999 ? O2 EDO A 116 >PHE^E 55 10.66 56.16 71.72 10.12 54.50 73.89 10.39 55.33 72.81 3 0 9.33 -999 ? C2 EDO A 116 >ASP^E 56 11.12 57.39 64.83 13.21 57.10 64.60 12.17 57.25 64.71 2 0 15.59 -999 ? C2 EDO A 116 >LYS^E 57 7.59 60.28 66.03 4.93 66.07 67.77 6.26 63.17 66.90 2 0 18.59 -999 ? C2 EDO A 116 >SER^E 58 5.17 58.81 63.52 3.27 57.30 63.10 4.22 58.06 63.31 2 0 21.12 -999 ? C2 EDO A 116 >GLU^E 59 4.09 60.34 58.80 4.07 60.95 56.70 4.08 60.64 57.75 2 0 26.36 -999 ? C2 EDO A 116 >LYS^E 60 -0.15 58.48 62.67 -2.74 53.05 65.01 -1.45 55.76 63.84 2 0 24.16 -999 ? C2 EDO E 117 >VAL^E 61 -2.59 60.34 64.93 -2.16 62.44 64.38 -2.37 61.39 64.66 3 0 24.24 -999 ? C2 EDO A 116 >THR^E 62 -5.90 59.33 66.49 -5.37 57.45 67.34 -5.64 58.39 66.92 2 0 24.84 -999 ? C2 EDO A 116 >ALA^E 63 -8.65 61.43 68.03 -9.59 62.27 67.13 -9.12 61.85 67.58 2 0 29.05 -999 ? C2 EDO A 116 >CYH^E 64 -10.40 60.59 71.31 -10.61 59.68 73.89 -10.51 60.13 72.60 2 0 27.42 -999 ? C2 EDO A 116 >PRO.E 65 -14.77 60.90 71.24 -13.05 62.06 72.11 -13.91 61.48 71.67 3 0 31.33 -999 ? C2 EDO A 116 >LEU.E 66 -12.71 61.33 76.95 -14.70 60.63 77.57 -13.71 60.98 77.26 3 0 29.97 -999 ? O1 EDO A 116 >LYS.E 67 -8.56 62.73 75.95 -8.42 57.35 75.33 -8.49 60.04 75.64 2 0 24.72 -999 ? C2 EDO E 117 >GLY^E 68 -7.66 64.64 72.76 -7.60 63.81 72.71 -7.63 64.23 72.74 1 0 25.78 -999 ? C1 EDO A 116 >GLU^E 69 -4.25 64.37 67.73 -3.70 65.91 66.45 -3.97 65.14 67.09 2 0 25.36 -999 ? C2 EDO A 116 >ALA^E 70 -2.80 60.86 70.45 -3.29 59.44 70.65 -3.04 60.15 70.55 2 0 21.53 -999 ? C2 EDO A 116 >SER^E 71 0.59 61.20 68.79 1.13 63.53 69.08 0.86 62.37 68.93 2 0 19.42 -999 ? C2 EDO A 116 >TYR^E 72 0.19 56.57 67.42 -2.30 55.84 68.38 -1.05 56.20 67.90 3 0 20.93 -999 ? C2 EDO A 116 >TYR^E 73 6.48 58.61 69.72 6.46 61.32 70.31 6.47 59.97 70.02 3 0 14.01 -999 ? C2 EDO A 116 >SER^E 74 7.80 53.82 66.58 6.90 53.91 64.37 7.35 53.87 65.48 2 0 18.38 -999 ? C2 EDO A 116 >ILE^E 75 10.02 51.31 69.97 9.86 51.13 71.43 9.94 51.22 70.70 3 0 11.87 -999 ? C2 EDO E 117 >VAL^E 76 13.63 50.71 67.19 14.89 51.57 65.61 14.26 51.14 66.40 3 0 14.74 -999 ? C1 EDO E 117 >GLY^E 77 15.24 47.61 68.71 15.31 47.60 67.88 15.28 47.60 68.30 1 0 13.56 -999 ? C2 EDO E 117 >ALA.E 78 17.51 44.63 67.99 17.92 43.62 69.03 17.72 44.12 68.51 2 0 15.33 -999 ? O2 EDO E 117 >SER.E 79 14.78 43.00 65.92 14.09 41.42 67.59 14.43 42.21 66.75 2 0 17.78 -999 ? O2 EDO E 117 >GLY^E 80 13.69 46.06 63.99 13.50 46.10 64.80 13.59 46.08 64.40 1 0 18.58 -999 ? C2 EDO E 117 >THR^E 81 11.04 48.69 64.21 10.81 50.42 62.96 10.92 49.55 63.59 2 0 18.85 -999 ? C1 EDO E 117 >LEU^E 82 8.03 48.20 67.93 9.01 46.47 68.92 8.52 47.33 68.42 3 0 15.42 -999 ? C2 EDO E 117 >LYS^E 83 5.74 50.51 64.24 5.02 54.13 60.08 5.38 52.32 62.16 2 0 22.94 -999 ? C2 EDO A 116 >ASP^E 84 2.20 53.01 65.23 2.50 54.19 63.47 2.35 53.60 64.35 2 0 21.55 -999 ? C2 EDO A 116 >ALA^E 85 3.99 50.89 69.31 5.22 50.00 69.47 4.60 50.44 69.39 2 0 15.65 -999 ? C2 EDO E 117 >ALA^E 86 3.72 53.88 71.70 5.05 54.28 72.35 4.38 54.08 72.03 2 0 13.54 -999 ? C2 EDO E 117 >TRP^E 87 -1.48 56.59 73.64 -1.44 52.67 73.52 -1.46 54.63 73.58 3 0 18.38 -999 ? C2 EDO E 117 >SER^E 88 1.14 60.14 73.94 2.43 61.76 75.12 1.79 60.95 74.53 2 0 15.07 -999 ? C2 EDO A 116 >TYR^E 89 -3.64 61.51 74.79 -5.27 59.52 73.66 -4.45 60.52 74.23 3 0 21.50 -999 ? C2 EDO A 116 >GLU.E 90 2.57 64.47 72.76 4.24 64.57 71.44 3.41 64.52 72.10 2 0 16.18 -999 ? C1 EDO A 116 >SER.E 91 -1.90 68.32 74.55 -0.88 69.98 73.12 -1.39 69.15 73.84 2 0 21.77 -999 ? C1 EDO A 116 >PRO.E 92 -2.78 66.04 78.06 -3.97 66.94 76.37 -3.37 66.49 77.21 3 0 21.29 -999 ? C1 EDO A 116 >LYS.E 93 -8.17 67.82 76.94 -11.32 67.91 72.47 -9.74 67.86 74.71 2 0 30.10 -999 ? C1 EDO A 116 >GLY.E 95 -9.02 67.31 83.24 -8.42 67.29 82.71 -8.72 67.30 82.97 1 0 26.34 -999 ? O1 EDO A 116 >LEU~E 96 -6.69 64.24 80.57 -8.26 62.71 80.47 -7.47 63.47 80.52 3 0 23.82 -999 ? O1 EDO A 116 >GLU~E 97 -4.20 69.80 81.71 -6.23 69.96 82.40 -5.22 69.88 82.05 2 0 24.80 -999 ? O1 EDO A 116 >ALA~E 98 -1.58 65.04 84.48 -2.29 64.23 85.58 -1.94 64.63 85.03 2 0 19.27 -999 ? O1 EDO A 116 >ILE~E 99 -1.50 61.50 81.15 -2.72 60.77 81.05 -2.11 61.13 81.10 3 0 18.09 -999 ? O1 EDO A 116 >ALA~E 100 0.53 65.46 79.21 0.50 66.96 79.51 0.51 66.21 79.36 2 0 17.64 -999 ? O1 EDO A 116 >GLY.E 101 3.49 64.10 77.24 3.03 63.60 77.67 3.26 63.85 77.46 1 0 14.18 -999 ? C1 EDO A 116 >TYR.E 102 2.97 60.96 81.56 3.56 62.11 84.06 3.26 61.53 82.81 3 0 12.89 -999 ? O1 EDO A 116 >LEU.E 103 5.29 57.11 76.50 6.04 58.66 75.21 5.67 57.88 75.85 3 0 11.15 -999 ? C2 EDO A 116 >ALA^E 104 1.68 54.45 76.88 0.15 54.61 76.96 0.91 54.53 76.92 2 0 15.70 -999 ? C2 EDO E 117 >PHE^E 105 4.81 51.69 75.93 6.82 53.60 76.38 5.82 52.65 76.15 3 0 10.63 -999 ? C2 EDO E 117 >ALA.E 106 0.88 48.60 72.77 0.99 48.59 71.24 0.93 48.60 72.00 2 0 17.83 -999 ? C2 EDO E 117 >PRO.E 107 -1.51 45.58 74.72 0.65 45.87 74.30 -0.43 45.73 74.51 3 0 18.36 -999 ? C2 EDO E 117 >ASP.E 108 0.51 43.42 70.03 0.86 45.37 69.29 0.68 44.40 69.66 2 0 20.03 -999 ? C2 EDO E 117 >CYH.E 109 4.90 43.87 71.40 5.08 46.21 70.08 4.99 45.04 70.74 2 0 16.39 -999 ? C2 EDO E 117 >THR.E 110 5.85 45.41 74.75 5.25 47.44 74.41 5.55 46.42 74.58 2 0 13.14 -999 ? C2 EDO E 117 >LYS^E 111 5.41 44.33 78.36 4.59 39.00 81.61 5.00 41.66 79.99 2 0 12.44 -999 ? O2 EDO E 116 >VAL^E 112 4.43 46.77 81.10 3.48 48.68 80.76 3.96 47.73 80.93 3 0 12.25 -999 ? C2 EDO E 117 >GLY^E 113 4.26 45.81 84.76 4.78 46.43 84.73 4.52 46.12 84.75 1 0 10.17 -999 ? O2 EDO E 116 >GLN^E 114 4.52 47.30 90.79 3.14 47.27 92.45 3.83 47.29 91.62 2 0 6.81 -999 ? O2 EDO E 116 >TYR.E 115 11.02 45.66 89.73 13.48 44.39 89.58 12.25 45.02 89.65 3 0 -5.01 -999 ? C1 EDO C 116s