REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 09-NOV-07 3BB9 COMPND PUTATIVE ORPHAN PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA FRIGIDIMARINA; SOURCE 3 ORGANISM_TAXID: 318167; SOURCE 4 STRAIN: NCIMB 400; SOURCE 5 GENE: YP_750657.1, SFRI_1973; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 44 8 HET MSE A 78 8 HET MSE A 82 8 HET MSE A 124 8 HET MSE A 126 8 HET MSE B 44 8 HET MSE B 78 8 HET MSE B 82 8 HET MSE B 124 8 HET MSE B 126 8 HET MSE C 44 8 HET MSE C 78 8 HET MSE C 82 8 HET MSE C 124 8 HET MSE C 126 8 HET MSE D 44 16 HET MSE D 78 8 HET MSE D 82 8 HET MSE D 124 8 HET MSE D 126 8 HET MSE E 44 16 HET MSE E 78 8 HET MSE E 82 8 HET MSE E 124 8 HET MSE E 126 8 HET MSE F 44 8 HET MSE F 78 8 HET MSE F 82 8 HET MSE F 124 8 HET MSE F 126 8 HET EDO A 148 4 HET EDO B 148 4 HET EDO B 149 4 HET EDO B 150 4 HET EDO C 148 4 HET EDO C 149 4 HET EDO C 150 4 HET EDO C 151 4 HET EDO D 148 4 HET EDO F 148 4 SITE 1 AC1 5 GLU A 62 SER A 147 HOH A 164 HOH A 212 SITE 1 AC2 6 THR B 71 ASN B 75 ILE D 25 GLY D 26 SITE 1 AC3 6 HIS C 39 GLN C 43 GLU C 127 TRP C 146 SITE 1 AC4 5 HIS F 39 LEU F 42 GLN F 43 GLU F 127 SITE 1 AC5 4 GLU B 62 ASP B 81 TRP B 146 LYS E 117 SITE 1 AC6 6 THR C 100 GLY C 101 ASP C 102 HOH C 162 SITE 1 AC7 5 SER C 108 ILE C 109 SER C 110 THR C 125 SITE 1 AC8 5 HIS B 39 GLN B 43 GLU B 127 TRP B 146 SITE 1 AC9 5 ALA A 23 ARG B 68 ASP C 102 GLN C 134 SITE 1 BC1 6 GLN D 96 ILE D 97 THR D 98 ILE D 105 >ALA.A 23 -0.76 105.82 13.59 -1.25 106.47 14.83 -1.01 106.14 14.21 2 0 -19.68 -999 ? O1 EDO A 148s >PHE^A 24 -3.99 101.88 13.54 -4.42 101.29 16.15 -4.21 101.58 14.84 3 0 17.62 -999 ? O1 EDO A 148 >ILE^A 25 0.88 103.48 8.60 1.60 104.62 8.35 1.24 104.05 8.48 3 0 22.16 -999 ? O1 EDO A 148 >GLY.A 26 0.27 99.54 6.45 -0.24 99.50 7.04 0.01 99.52 6.75 1 0 22.05 -999 ? O1 EDO A 148 >VAL.A 27 -1.76 97.08 8.60 -2.46 97.37 10.67 -2.11 97.23 9.64 3 0 19.05 -999 ? O1 EDO A 148 >ASP.A 28 -5.00 96.43 5.10 -6.59 96.66 6.51 -5.80 96.54 5.81 2 0 23.50 -999 ? O1 EDO A 148 >SER~A 29 -0.72 94.53 3.77 1.18 94.97 5.23 0.23 94.75 4.50 2 0 21.93 -999 ? O1 EDO A 148 >ALA~A 30 0.23 90.91 3.18 1.00 90.43 1.97 0.62 90.67 2.57 2 0 25.00 -999 ? O1 EDO A 148 >ALA~A 31 2.80 91.24 5.97 4.08 92.11 5.94 3.44 91.67 5.96 2 0 20.74 -999 ? O1 EDO A 148 >GLY~A 32 0.15 92.92 8.11 0.14 92.17 7.77 0.14 92.55 7.94 1 0 19.10 -999 ? O1 EDO A 148 >ASN~A 33 -2.63 89.31 6.42 -4.07 90.51 5.42 -3.35 89.91 5.92 2 0 22.95 -999 ? O1 EDO A 148 >VAL~A 34 0.63 87.59 9.11 2.37 86.47 8.24 1.50 87.03 8.68 3 0 18.87 -999 ? O1 EDO A 148 >VAL~A 35 1.06 90.04 12.03 2.17 91.92 12.35 1.62 90.98 12.19 3 0 14.79 -999 ? O1 EDO A 148 >GLN~A 37 -3.33 85.29 10.10 -2.15 84.87 8.35 -2.74 85.08 9.23 2 0 20.69 -999 ? O1 EDO A 148 >PHE~A 38 2.43 86.48 15.71 4.41 86.35 17.72 3.42 86.41 16.71 3 0 11.39 -999 ? O1 EDO A 148 >HIS~A 39 -0.84 90.67 17.03 0.56 92.21 16.81 -0.14 91.44 16.92 3 0 10.80 -999 ? O1 EDO A 148 >ALA~A 40 -4.90 86.54 17.14 -5.84 86.54 15.93 -5.37 86.54 16.53 2 0 15.80 -999 ? O1 EDO A 148 >ALA~A 41 -3.32 83.06 17.37 -2.37 82.45 16.29 -2.84 82.75 16.83 2 0 15.58 -999 ? O1 EDO A 148 >LEU~A 42 -0.33 84.96 20.73 1.81 84.63 20.92 0.74 84.80 20.83 3 0 9.88 -999 ? O1 EDO A 148 >GLN~A 43 -4.03 88.04 21.75 -4.55 89.91 20.78 -4.28 88.98 21.27 2 0 10.94 -999 ? O1 EDO A 148 >MET?A 44 -6.62 82.45 21.14 -8.69 83.73 17.65 -7.65 83.09 19.39 2 0 17.90 -999 ? O1 EDO A 148 >GLY~A 45 -4.19 79.65 21.81 -4.44 79.84 21.07 -4.32 79.75 21.44 1 0 15.72 -999 ? O1 EDO A 148 >ASN~A 46 -4.61 79.02 17.06 -4.76 77.76 15.36 -4.69 78.39 16.21 2 0 20.28 -999 ? O1 EDO A 148 >GLU~A 47 -0.30 75.58 20.31 0.09 73.76 21.31 -0.10 74.67 20.81 2 0 19.36 -999 ? O1 EDO A 148 >ALA~A 48 -0.60 75.73 14.41 -1.77 75.04 13.79 -1.18 75.38 14.10 2 0 22.07 -999 ? O1 EDO A 148 >ILE~A 49 -2.30 80.22 13.41 -3.42 80.95 12.70 -2.86 80.59 13.05 3 0 19.13 -999 ? O1 EDO A 148 >VAL~A 50 1.72 80.71 15.63 1.91 81.31 17.74 1.82 81.01 16.68 3 0 14.97 -999 ? O1 EDO A 148 >ARG~A 51 4.05 74.53 15.93 6.84 73.42 16.64 5.45 73.97 16.28 2 0 21.11 -999 ? O1 EDO A 148 >GLN~A 52 1.73 77.21 9.40 3.40 76.24 8.38 2.57 76.73 8.89 2 0 24.07 -999 ? O1 EDO A 148 >SER~A 53 3.81 82.68 11.33 1.61 83.37 11.99 2.71 83.02 11.66 2 0 17.19 -999 ? O1 EDO A 148 >LEU^A 54 7.53 82.04 14.20 6.77 83.24 15.93 7.15 82.64 15.07 3 0 15.05 -999 ? O1 EDO A 148 >ALA^A 55 10.49 81.46 10.79 11.59 82.49 10.30 11.04 81.98 10.54 2 0 20.16 -999 ? O1 EDO A 148 >ALA^A 56 12.32 78.27 11.97 12.95 77.27 11.01 12.64 77.77 11.49 2 0 23.01 -999 ? O1 EDO A 148 >ASN^A 57 16.45 80.36 12.35 16.32 81.62 10.61 16.38 80.99 11.48 2 0 22.41 -999 ? O2 EDO A 148 >VAL^A 58 13.13 83.21 14.71 11.16 83.29 15.77 12.15 83.25 15.24 3 0 16.23 -999 ? O1 EDO A 148 >GLN^A 59 16.48 86.75 18.40 18.16 87.93 17.99 17.32 87.34 18.19 2 0 14.85 -999 ? O1 EDO B 150 >ILE^A 60 11.55 85.37 21.11 10.18 85.56 20.63 10.86 85.47 20.87 3 0 10.43 -999 ? O2 EDO A 148 >TYR^A 61 15.75 90.50 21.76 18.38 90.68 20.87 17.07 90.59 21.31 3 0 11.92 -999 ? O1 EDO B 150 >GLU^A 62 9.34 89.38 26.97 7.47 88.39 26.81 8.41 88.88 26.89 2 0 -3.55 -999 ? O2 EDO A 148s >GLY.A 63 12.43 90.51 29.64 12.96 90.35 29.07 12.69 90.43 29.36 1 0 5.65 -999 ? O2 EDO A 148 >GLY.A 64 16.17 90.34 29.16 15.69 89.79 28.85 15.93 90.07 29.00 1 0 9.27 -999 ? O2 EDO A 148 >VAL^A 66 16.44 85.50 24.14 18.38 85.64 23.04 17.41 85.57 23.59 3 0 12.93 -999 ? O2 EDO A 148 >GLU^A 67 13.47 81.23 23.67 11.74 81.76 24.65 12.60 81.50 24.16 2 0 11.48 -999 ? O2 EDO A 148 >ARG.A 68 20.35 81.78 20.50 21.46 84.27 21.91 20.91 83.03 21.20 2 0 17.03 -999 ? O1 EDO B 150 >SER~A 69 14.47 79.20 17.20 14.96 77.07 18.33 14.71 78.13 17.77 2 0 19.34 -999 ? O2 EDO A 148 >LEU~A 70 10.15 78.01 15.29 8.01 77.94 14.99 9.08 77.98 15.14 3 0 18.61 -999 ? O1 EDO A 148 >THR~A 71 11.22 74.93 18.29 12.65 73.25 18.38 11.94 74.09 18.33 2 0 21.60 -999 ? O2 EDO A 148 >GLU~A 72 14.43 77.79 22.90 16.21 79.01 23.00 15.32 78.40 22.95 2 0 16.45 -999 ? O2 EDO A 148 >TYR~A 73 8.50 81.11 21.02 6.32 82.66 21.71 7.41 81.88 21.36 3 0 11.65 -999 ? O1 EDO A 148 >ALA~A 74 7.20 76.70 20.90 7.01 76.02 19.52 7.10 76.36 20.21 2 0 17.54 -999 ? O1 EDO A 148 >ASN~A 75 9.70 73.53 23.54 9.70 71.74 24.65 9.70 72.64 24.10 2 0 19.46 -999 ? C2 EDO C 148 >HIS~A 76 8.65 76.52 28.62 8.47 76.88 30.67 8.56 76.70 29.65 3 0 13.73 -999 ? C2 EDO C 148 >HIS~A 77 8.64 82.59 25.71 8.60 84.70 25.61 8.62 83.65 25.66 3 0 8.49 -999 ? O2 EDO A 148 >MET?A 78 4.72 80.08 23.57 3.42 78.30 19.91 4.07 79.19 21.74 2 0 15.17 -999 ? O1 EDO A 148 >LEU~A 79 2.61 76.68 26.29 2.50 75.03 24.92 2.55 75.85 25.60 3 0 16.13 -999 ? O1 EDO A 148 >ALA~A 80 3.31 80.49 28.82 4.74 80.68 29.33 4.03 80.58 29.08 2 0 11.09 -999 ? O2 EDO A 148 >ASP~A 81 3.20 83.81 25.26 5.19 84.57 25.47 4.20 84.19 25.36 2 0 7.40 -999 ? O1 EDO A 148 >MET?A 82 -0.82 82.05 25.56 -0.51 78.96 22.59 -0.66 80.50 24.08 2 0 14.40 -999 ? O1 EDO A 148 >ALA~A 83 -1.64 81.34 29.25 -0.85 80.39 30.14 -1.24 80.86 29.69 2 0 13.08 -999 ? O1 EDO A 148 >TYR~A 84 0.78 87.00 30.28 1.07 89.67 30.96 0.93 88.33 30.62 3 0 6.35 -999 ? O1 EDO A 148 >LEU~A 85 -2.54 86.26 25.88 -1.08 87.56 24.85 -1.81 86.91 25.37 3 0 8.09 -999 ? O1 EDO A 148 >GLY~A 87 -6.84 86.64 31.09 -6.44 86.94 30.48 -6.64 86.79 30.79 1 0 13.20 -999 ? O1 EDO A 148 >LEU^A 88 -4.42 90.18 28.99 -2.98 90.19 30.61 -3.70 90.18 29.80 3 0 8.90 -999 ? O1 EDO A 148 >ILE^A 90 -4.31 92.67 23.50 -3.11 92.71 24.26 -3.71 92.69 23.88 3 0 8.69 -999 ? O1 EDO A 148 >THR^A 91 -6.25 97.00 22.77 -7.81 98.21 23.66 -7.03 97.60 23.22 2 0 14.16 -999 ? O1 EDO A 148 >PRO^A 92 -4.96 96.43 18.62 -4.61 97.91 20.26 -4.79 97.17 19.44 3 0 12.91 -999 ? O1 EDO A 148 >LYS^A 93 -3.15 101.98 20.29 -6.76 102.47 24.27 -4.96 102.22 22.28 2 0 15.65 -999 ? O1 EDO A 148 >GLU^A 94 1.21 103.45 18.26 2.21 105.29 18.40 1.71 104.37 18.33 2 0 15.97 -999 ? O1 EDO A 148 >HIS^A 95 0.24 97.72 13.85 0.94 95.87 13.12 0.59 96.79 13.48 3 0 14.62 -999 ? O1 EDO A 148 >GLN^A 96 3.16 103.36 12.42 4.40 105.07 12.70 3.78 104.22 12.56 2 0 19.26 -999 ? O1 EDO A 148 >ILE^A 97 3.28 97.20 8.68 2.93 95.79 8.73 3.10 96.49 8.71 3 0 18.62 -999 ? O1 EDO A 148 >THR^A 98 6.79 99.48 6.61 7.95 101.32 6.83 7.37 100.40 6.72 2 0 21.69 -999 ? O1 EDO B 150 >ILE^A 99 6.70 96.78 2.70 6.24 95.41 3.06 6.47 96.10 2.88 3 0 24.26 -999 ? O1 EDO A 148 >THR^A 100 11.18 97.50 1.91 12.67 98.87 2.72 11.92 98.19 2.32 2 0 22.76 -999 ? O1 EDO B 150 >GLY.A 101 11.39 94.85 -0.78 11.02 94.85 -0.03 11.20 94.85 -0.41 1 0 27.12 -999 ? O1 EDO B 150 >ASP.A 102 12.32 90.34 0.50 11.94 89.76 -1.49 12.13 90.05 -0.49 2 0 29.14 -999 ? O1 EDO B 150 >ILE^A 103 12.93 93.14 5.20 13.82 93.89 6.06 13.37 93.51 5.63 3 0 21.16 -999 ? O1 EDO B 150 >ALA^A 104 8.65 94.33 6.55 7.22 93.66 6.38 7.93 93.99 6.46 2 0 20.57 -999 ? O1 EDO A 148 >ILE^A 105 10.02 97.20 10.12 11.06 96.63 10.83 10.54 96.92 10.47 3 0 17.78 -999 ? O1 EDO B 150 >SER^A 106 5.98 96.12 12.31 3.94 95.07 13.19 4.96 95.60 12.75 2 0 13.89 -999 ? O1 EDO A 148 >THR^A 107 6.00 98.52 15.29 7.34 100.08 14.51 6.67 99.30 14.90 2 0 14.98 -999 ? O1 EDO A 148 >SER^A 108 3.00 98.54 17.60 2.50 96.16 17.66 2.75 97.35 17.63 2 0 10.20 -999 ? O1 EDO A 148 >ILE^A 109 2.18 101.25 21.34 2.85 102.28 22.02 2.51 101.76 21.68 3 0 11.29 -999 ? O1 EDO A 148 >SER^A 110 -1.07 98.27 22.78 -1.10 96.60 20.98 -1.09 97.44 21.88 2 0 9.29 -999 ? O1 EDO A 148 >HIS^A 111 -4.43 99.56 27.82 -5.11 99.78 29.78 -4.77 99.67 28.80 3 0 12.02 -999 ? C1 EDO A 148 >ALA^A 112 -2.83 95.32 28.19 -1.53 94.55 28.32 -2.18 94.93 28.26 2 0 6.71 -999 ? C1 EDO A 148 >GLY^A 114 -6.54 92.38 33.15 -5.91 92.79 33.51 -6.23 92.58 33.33 1 0 12.56 -999 ? C1 EDO A 148 >GLU.A 115 -6.04 88.89 37.62 -5.53 88.64 39.69 -5.79 88.76 38.65 2 0 16.21 -999 ? C1 EDO A 148 >TYR.A 116 -0.55 86.09 34.79 1.03 83.84 34.45 0.24 84.97 34.62 3 0 11.15 -999 ? C1 EDO A 148 >LYS.A 117 -1.16 85.39 39.13 1.35 80.43 38.98 0.09 82.91 39.06 2 0 7.68 -999 ? C1 EDO C 148 >SER.A 120 -3.60 93.71 38.40 -4.89 95.23 39.83 -4.24 94.47 39.12 2 0 15.66 -999 ? C1 EDO A 148 >ILE^A 121 -1.96 93.14 33.80 -1.62 92.33 33.63 -1.79 92.73 33.71 3 0 8.85 -999 ? C1 EDO A 148 >ASP^A 122 -3.35 98.62 34.35 -4.04 100.33 33.28 -3.69 99.47 33.81 2 0 13.00 -999 ? C1 EDO A 148 >SER^A 123 0.25 98.39 31.13 1.30 96.19 30.84 0.77 97.29 30.98 2 0 5.91 -999 ? C1 EDO A 148 >MET?A 124 1.19 99.72 27.77 -0.51 102.09 26.11 0.34 100.91 26.94 2 0 11.10 -999 ? C1 EDO A 148 >THR^A 125 2.93 97.03 25.77 1.44 95.43 25.71 2.18 96.23 25.74 2 0 4.80 -999 ? O1 EDO A 148 >MET?A 126 5.29 97.44 22.84 7.60 100.75 24.16 6.44 99.10 23.50 2 0 9.00 -999 ? C2 EDO A 148 >GLU^A 127 5.52 93.15 18.62 3.78 92.13 17.95 4.65 92.64 18.29 2 0 8.76 -999 ? O1 EDO A 148 >THR^A 128 8.80 95.33 17.16 10.40 96.72 16.89 9.60 96.03 17.02 2 0 12.39 -999 ? C2 EDO A 148 >LEU^A 129 7.12 91.94 14.15 5.81 90.80 15.53 6.46 91.37 14.84 3 0 12.02 -999 ? O1 EDO A 148 >VAL^A 130 10.70 91.91 11.51 12.84 92.39 11.25 11.77 92.15 11.38 3 0 16.96 -999 ? O1 EDO A 148 >LEU^A 131 7.68 89.97 8.42 5.94 90.47 9.73 6.81 90.22 9.07 3 0 17.83 -999 ? O1 EDO A 148 >ILE^A 132 12.33 87.70 5.88 13.86 87.98 5.58 13.10 87.84 5.73 3 0 23.00 -999 ? O1 EDO A 148 >GLN.A 134 9.32 82.65 4.15 11.21 82.93 5.12 10.27 82.79 4.64 2 0 24.28 -999 ? O1 EDO A 148 >ALA.A 135 10.69 81.84 -1.55 11.62 80.61 -1.76 11.15 81.22 -1.65 2 0 31.39 -999 ? O1 EDO A 148 >ASP.A 136 6.36 79.68 -0.94 6.36 80.05 1.12 6.36 79.86 0.09 2 0 28.21 -999 ? O1 EDO A 148 >GLY.A 137 5.87 84.47 -1.16 5.91 83.99 -0.52 5.89 84.23 -0.84 1 0 28.83 -999 ? O1 EDO A 148 >TRP^A 139 4.26 88.73 3.25 7.31 91.18 3.07 5.78 89.95 3.16 3 0 23.63 -999 ? O1 EDO A 148 >LYS^A 140 7.46 84.91 8.18 7.88 79.06 6.94 7.67 81.98 7.56 2 0 23.76 -999 ? O1 EDO A 148 >ILE^A 141 7.56 86.76 12.67 6.67 87.38 13.53 7.12 87.07 13.10 3 0 14.64 -999 ? O1 EDO A 148 >THR^A 142 12.26 86.43 11.95 12.93 87.04 10.00 12.59 86.73 10.97 2 0 19.31 -999 ? O1 EDO A 148 >HIS^A 143 14.19 90.54 16.00 14.79 91.39 17.82 14.49 90.96 16.91 3 0 13.74 -999 ? C2 EDO A 148 >VAL^A 144 10.38 89.66 17.89 8.56 88.52 18.34 9.47 89.09 18.12 3 0 10.29 -999 ? O1 EDO A 148 >HIS^A 145 12.63 94.11 21.38 13.68 95.13 22.89 13.16 94.62 22.14 3 0 9.10 -999 ? C2 EDO A 148 >TRP^A 146 6.01 91.39 21.77 5.96 87.43 21.74 5.98 89.41 21.76 3 0 5.69 -999 ? O1 EDO A 148 >SER^A 147 8.35 95.01 26.16 9.01 97.20 25.34 8.68 96.11 25.75 2 0 -5.85 -999 ? C2 EDO A 148s >ALA.B 23 27.23 85.78 19.07 26.79 84.98 17.80 27.01 85.38 18.44 2 0 17.82 -999 ? O1 EDO B 150 >PHE^B 24 29.77 89.81 19.44 29.37 90.52 22.12 29.57 90.17 20.78 3 0 13.63 -999 ? O1 EDO B 150 >ILE^B 25 26.42 87.77 13.48 25.77 86.56 13.04 26.10 87.16 13.26 3 0 17.77 -999 ? O1 EDO B 150 >GLY.B 26 27.64 91.32 11.02 27.97 91.44 11.70 27.80 91.38 11.36 1 0 16.77 -999 ? O1 EDO B 150 >VAL.B 27 29.08 94.06 13.24 29.03 94.17 15.45 29.06 94.11 14.34 3 0 13.45 -999 ? O1 EDO B 150 >SER~B 29 29.70 96.30 8.28 27.56 95.84 9.23 28.63 96.07 8.75 2 0 16.08 -999 ? O1 EDO B 150 >ALA~B 30 28.85 99.93 7.48 28.48 100.43 6.09 28.67 100.18 6.78 2 0 18.43 -999 ? O1 EDO B 150 >ALA~B 31 25.54 99.51 9.45 24.37 98.50 9.15 24.96 99.01 9.30 2 0 14.63 -999 ? O1 EDO B 150 >GLY~B 32 27.59 98.03 12.27 27.65 98.76 11.89 27.62 98.40 12.08 1 0 12.79 -999 ? O1 EDO B 150 >ASN~B 33 30.77 101.54 11.03 32.32 100.18 10.47 31.54 100.86 10.75 2 0 16.35 -999 ? O2 EDO B 150 >VAL~B 34 26.88 103.35 12.69 25.54 104.25 11.26 26.21 103.80 11.97 3 0 12.21 -999 ? C1 EDO B 150 >VAL~B 35 25.41 101.26 15.48 24.12 99.50 15.61 24.76 100.38 15.54 3 0 8.30 -999 ? O1 EDO B 150 >LYS~B 36 28.78 101.20 17.33 32.29 97.77 13.66 30.53 99.49 15.50 2 0 14.22 -999 ? O2 EDO B 150 >GLN~B 37 28.41 106.01 14.86 28.88 107.06 13.02 28.65 106.53 13.94 2 0 13.10 -999 ? C1 EDO B 150 >PHE~B 38 23.27 105.13 18.24 20.88 105.48 19.63 22.07 105.30 18.94 3 0 5.36 -999 ? C1 EDO B 150 >HIS~B 39 25.70 101.01 20.97 24.37 99.47 20.44 25.03 100.24 20.70 3 0 -4.11 -999 ? O1 EDO B 150s >ALA~B 40 29.57 105.22 22.19 30.86 105.14 21.34 30.21 105.18 21.76 2 0 7.63 -999 ? O2 EDO B 150 >ALA~B 41 28.21 108.61 21.39 27.74 109.06 20.02 27.97 108.84 20.71 2 0 8.76 -999 ? O2 EDO B 150 >LEU~B 42 23.90 107.35 23.30 21.77 107.85 23.37 22.84 107.60 23.34 3 0 5.03 -999 ? C1 EDO B 150 >GLN~B 43 27.13 104.30 26.19 28.02 102.38 25.78 27.57 103.34 25.99 2 0 -3.56 -999 ? O2 EDO B 150s >MET?B 44 29.79 109.71 25.98 32.94 108.44 23.55 31.37 109.08 24.76 2 0 10.37 -999 ? O2 EDO B 150 >GLY~B 45 27.25 112.51 25.52 27.78 112.26 24.94 27.52 112.39 25.23 1 0 10.51 -999 ? O2 EDO B 150 >ASN~B 46 29.58 112.51 21.31 30.45 113.43 19.59 30.01 112.97 20.45 2 0 13.52 -999 ? O2 EDO B 150 >GLU~B 47 23.89 116.90 19.92 22.72 118.49 20.67 23.31 117.69 20.29 2 0 6.40 -999 ? C1 EDO B 148 >ALA~B 48 27.32 115.51 16.97 28.72 116.05 16.75 28.02 115.78 16.86 2 0 12.77 -999 ? C1 EDO B 148 >ILE~B 49 28.73 110.85 17.06 29.97 109.95 16.70 29.35 110.40 16.88 3 0 12.18 -999 ? O2 EDO B 150 >VAL~B 50 24.12 110.92 17.91 23.01 110.83 19.75 23.57 110.88 18.83 3 0 9.60 -999 ? C1 EDO B 150 >ARG~B 51 23.36 117.08 14.04 23.85 117.72 11.06 23.61 117.40 12.55 2 0 10.42 -999 ? O1 EDO B 148 >GLN~B 52 26.95 111.45 11.29 29.04 111.59 11.61 28.00 111.52 11.45 2 0 16.32 -999 ? C1 EDO B 150 >SER~B 53 23.46 108.27 13.41 25.43 107.78 14.73 24.44 108.03 14.07 2 0 10.65 -999 ? C1 EDO B 150 >LEU^B 54 19.13 109.42 15.05 19.04 108.39 16.98 19.09 108.91 16.02 3 0 10.40 -999 ? C1 EDO B 150 >ALA^B 55 17.34 109.63 10.84 16.44 108.58 10.14 16.89 109.11 10.49 2 0 13.86 -999 ? O1 EDO B 148 >ALA^B 56 15.47 112.98 10.99 15.23 113.95 9.81 15.35 113.46 10.40 2 0 10.08 -999 ? O1 EDO B 148 >ASN^B 57 11.31 110.96 10.26 11.05 112.92 9.36 11.18 111.94 9.81 2 0 12.16 -999 ? O1 EDO B 148 >VAL^B 58 13.55 108.36 13.80 15.05 108.30 15.44 14.30 108.33 14.62 3 0 12.43 -999 ? O1 EDO B 148 >GLN^B 59 8.88 105.14 16.32 7.37 103.90 15.41 8.12 104.52 15.86 2 0 15.81 -999 ? O2 EDO B 149 >ILE^B 60 13.04 106.61 20.15 14.52 106.81 20.49 13.78 106.71 20.32 3 0 8.02 -999 ? O2 EDO B 149 >TYR^B 61 8.58 101.72 20.14 6.32 101.50 18.51 7.45 101.61 19.33 3 0 12.44 -999 ? C2 EDO A 148 >GLU^B 62 12.94 102.91 26.99 14.66 103.95 27.54 13.80 103.43 27.26 2 0 -3.95 -999 ? O1 EDO B 149s >GLY.B 63 8.86 101.95 28.48 8.59 102.20 27.80 8.72 102.08 28.14 1 0 9.63 -999 ? O1 EDO B 149 >GLY.B 64 5.48 102.50 26.88 6.11 102.97 26.72 5.80 102.73 26.80 1 0 9.95 -999 ? C2 EDO A 148 >VAL^B 66 7.29 106.83 21.83 5.88 106.49 20.09 6.58 106.66 20.96 3 0 13.33 -999 ? O2 EDO B 149 >GLU^B 67 10.64 110.54 22.39 9.72 112.39 22.89 10.18 111.47 22.64 2 0 11.32 -999 ? C1 EDO B 148 >ARG.B 68 4.70 110.31 16.76 3.26 107.94 18.02 3.98 109.12 17.39 2 0 -17.77 -999 ? O2 EDO B 149s >SER~B 69 11.48 112.44 15.34 10.99 114.76 15.76 11.24 113.60 15.55 2 0 7.76 -999 ? O1 EDO B 148 >LEU~B 70 16.29 113.40 14.97 18.44 113.16 15.42 17.36 113.28 15.19 3 0 7.48 -999 ? O1 EDO B 148 >THR~B 71 14.30 116.74 17.23 13.54 117.95 15.62 13.92 117.35 16.43 2 0 -4.01 -999 ? O1 EDO B 148s >GLU~B 72 9.39 115.29 18.29 8.15 116.54 19.48 8.77 115.91 18.88 2 0 9.02 -999 ? O1 EDO B 148 >TYR~B 73 15.74 110.94 21.16 17.51 109.56 22.79 16.63 110.25 21.98 3 0 7.22 -999 ? O2 EDO B 149 >ALA~B 74 16.67 115.54 21.37 17.27 116.30 20.17 16.97 115.92 20.77 2 0 4.16 -999 ? C1 EDO B 148 >ASN~B 75 13.18 118.78 22.26 13.77 120.24 20.82 13.47 119.51 21.54 2 0 -3.06 -999 ? O2 EDO B 148s >HIS~B 76 10.45 115.96 24.17 9.17 117.18 23.05 9.81 116.57 23.61 3 0 9.11 -999 ? O2 EDO B 148 >HIS~B 77 12.66 111.10 26.32 10.67 110.75 26.89 11.66 110.93 26.60 3 0 9.15 -999 ? O2 EDO B 149 >MET?B 78 18.31 112.53 24.91 20.72 113.88 21.75 19.52 113.21 23.33 2 0 7.98 -999 ? C1 EDO B 148 >LEU~B 79 19.52 116.01 28.14 20.71 117.59 27.29 20.11 116.80 27.71 3 0 10.04 -999 ? C1 EDO B 148 >ALA~B 80 18.08 112.35 30.35 16.58 112.15 30.50 17.33 112.25 30.42 2 0 8.47 -999 ? O2 EDO B 149 >ASP~B 81 18.92 108.80 27.10 16.97 108.04 26.93 17.95 108.42 27.01 2 0 -3.50 -999 ? O2 EDO B 149s >MET?B 82 22.83 110.60 28.47 23.68 113.37 25.36 23.26 111.98 26.92 2 0 9.88 -999 ? O2 EDO B 149 >ALA~B 83 22.68 111.36 32.20 21.65 112.32 32.86 22.16 111.84 32.53 2 0 10.20 -999 ? O2 EDO B 149 >TYR~B 84 19.73 105.90 32.70 19.15 103.24 33.22 19.44 104.57 32.96 3 0 5.11 -999 ? O1 EDO B 149 >LEU~B 85 24.32 106.23 29.53 23.23 105.04 28.11 23.77 105.63 28.82 3 0 4.94 -999 ? C2 EDO B 150 >GLY~B 87 27.31 106.10 35.75 27.01 105.74 35.10 27.16 105.92 35.43 1 0 11.94 -999 ? O2 EDO B 150 >LEU^B 88 25.52 102.44 33.34 23.58 102.52 34.21 24.55 102.48 33.77 3 0 8.27 -999 ? O1 EDO B 149 >THR^B 89 29.23 100.33 32.54 30.49 99.61 34.10 29.86 99.97 33.32 2 0 11.40 -999 ? O2 EDO B 150 >ILE^B 90 26.92 99.58 28.45 25.56 99.61 28.85 26.24 99.60 28.65 3 0 5.07 -999 ? O2 EDO B 150 >THR^B 91 29.05 95.35 28.59 30.34 94.23 29.84 29.69 94.79 29.21 2 0 11.18 -999 ? O2 EDO B 150 >PRO^B 92 29.58 95.43 24.32 28.37 94.26 25.79 28.97 94.85 25.06 3 0 8.70 -999 ? O2 EDO B 150 >LYS^B 93 26.88 90.29 25.56 29.07 90.05 30.33 27.97 90.17 27.94 2 0 14.24 -999 ? O2 EDO B 150 >GLU^B 94 23.39 88.77 22.44 22.34 86.98 22.45 22.86 87.87 22.45 2 0 14.29 -999 ? O1 EDO B 150 >HIS^B 95 25.70 93.99 18.04 25.29 95.79 17.06 25.49 94.89 17.55 3 0 9.25 -999 ? O1 EDO B 150 >GLN^B 96 23.00 88.24 16.23 21.62 86.62 16.17 22.31 87.43 16.20 2 0 16.28 -999 ? O1 EDO B 150 >ILE^B 97 24.22 93.83 12.05 24.45 95.32 11.96 24.34 94.58 12.01 3 0 13.33 -999 ? O1 EDO B 150 >THR^B 98 21.53 91.33 9.22 19.97 90.11 10.06 20.75 90.72 9.64 2 0 17.44 -999 ? O1 EDO B 150 >ILE^B 99 22.71 93.99 5.51 23.53 94.48 5.78 23.12 94.24 5.65 3 0 19.05 -999 ? O1 EDO B 150 >THR^B 100 18.78 92.86 3.31 17.15 91.48 3.73 17.96 92.17 3.52 2 0 22.43 -999 ? O1 EDO B 150 >GLY.B 101 19.50 95.44 0.61 19.60 95.52 1.43 19.55 95.48 1.02 1 0 23.58 -999 ? O1 EDO B 150 >ASP.B 102 17.85 99.87 1.09 18.73 100.42 -0.71 18.29 100.14 0.19 2 0 24.28 -999 ? O1 EDO B 150 >ILE^B 103 16.19 97.07 5.41 15.38 98.16 5.77 15.78 97.61 5.59 3 0 19.16 -999 ? O1 EDO B 150 >ALA^B 104 19.61 96.41 8.28 21.05 96.94 8.42 20.33 96.68 8.35 2 0 15.55 -999 ? O1 EDO B 150 >ILE^B 105 17.39 93.85 11.57 16.19 94.47 11.74 16.79 94.16 11.66 3 0 14.62 -999 ? O1 EDO B 150 >SER^B 106 20.61 95.24 14.66 22.28 96.44 15.97 21.44 95.84 15.32 2 0 8.79 -999 ? O1 EDO B 150 >THR^B 107 19.66 93.26 17.72 18.69 91.58 16.75 19.18 92.42 17.23 2 0 12.15 -999 ? O1 EDO B 150 >SER^B 108 21.85 93.40 20.80 22.41 95.75 20.79 22.13 94.57 20.79 2 0 6.06 -999 ? O1 EDO B 150 >ILE^B 109 21.47 91.10 24.88 20.53 90.11 25.38 21.00 90.60 25.13 3 0 10.83 -999 ? O1 EDO B 150 >SER^B 110 24.16 94.32 26.98 24.96 95.73 25.20 24.56 95.02 26.09 2 0 6.51 -999 ? O1 EDO B 150 >HIS^B 111 25.39 92.85 32.78 25.19 92.52 34.84 25.29 92.69 33.81 3 0 13.29 -999 ? O2 EDO B 150 >ALA^B 112 24.23 97.43 32.41 23.00 98.30 32.12 23.61 97.86 32.27 2 0 7.61 -999 ? O1 EDO B 149 >GLN^B 113 26.72 95.33 35.69 28.49 94.13 36.04 27.60 94.73 35.87 2 0 14.52 -999 ? O2 EDO B 150 >GLY^B 114 26.09 100.79 38.08 25.34 100.42 38.20 25.72 100.61 38.14 1 0 12.68 -999 ? O1 EDO B 149 >TYR^B 116 20.19 107.39 36.94 19.29 109.87 36.04 19.74 108.63 36.49 3 0 10.11 -999 ? O1 EDO B 149 >LYS.B 117 20.28 108.76 41.24 18.52 113.15 41.12 19.40 110.95 41.18 2 0 16.44 -999 ? O1 EDO B 149 >GLY.B 118 21.37 106.43 44.12 21.03 106.13 43.50 21.20 106.28 43.81 1 0 16.54 -999 ? O1 EDO B 149 >SER^B 120 21.63 100.31 41.76 20.92 98.59 43.35 21.27 99.45 42.55 2 0 15.94 -999 ? O1 EDO B 149 >ILE^B 121 21.37 100.05 37.07 20.94 100.91 36.16 21.16 100.48 36.61 3 0 9.17 -999 ? O1 EDO B 149 >ASP^B 122 22.80 94.75 38.66 23.93 92.99 38.22 23.36 93.87 38.44 2 0 15.16 -999 ? O1 EDO B 149 >SER^B 123 20.35 94.20 34.44 19.10 96.25 33.99 19.73 95.22 34.22 2 0 8.88 -999 ? O1 EDO B 149 >MET?B 124 20.27 92.95 30.89 22.72 90.68 30.40 21.49 91.81 30.64 2 0 12.72 -999 ? O1 EDO B 150 >THR^B 125 19.31 95.63 28.40 20.78 97.14 28.76 20.05 96.38 28.58 2 0 6.12 -999 ? C1 EDO B 149 >MET?B 126 17.95 94.85 24.94 15.33 91.60 25.81 16.64 93.22 25.38 2 0 8.74 -999 ? O2 EDO A 148 >GLU^B 127 19.14 98.88 20.60 20.99 99.83 20.39 20.06 99.35 20.50 2 0 -3.42 -999 ? O1 EDO B 150s >THR^B 128 16.40 96.38 18.34 14.88 94.98 17.71 15.64 95.68 18.03 2 0 11.04 -999 ? O1 EDO B 150 >LEU^B 129 18.85 99.58 15.77 19.78 100.72 17.33 19.32 100.15 16.55 3 0 7.38 -999 ? O1 EDO B 150 >VAL^B 130 16.25 99.37 12.18 14.26 98.96 11.28 15.26 99.17 11.73 3 0 13.59 -999 ? O1 EDO B 150 >LEU^B 131 20.17 100.91 10.07 21.54 100.61 11.70 20.85 100.76 10.88 3 0 12.51 -999 ? O1 EDO B 150 >ILE^B 132 16.61 103.12 6.26 15.80 102.18 5.57 16.21 102.65 5.92 3 0 18.42 -999 ? O1 EDO B 150 >LYS^B 133 20.48 103.25 3.69 23.25 99.61 -0.20 21.86 101.43 1.75 2 0 23.62 -999 ? O1 EDO B 150 >GLN.B 134 20.04 107.88 5.30 17.97 107.79 5.59 19.00 107.83 5.44 2 0 17.41 -999 ? O1 EDO B 148 >ALA.B 135 19.84 108.39 -0.67 19.21 109.71 -1.09 19.53 109.05 -0.88 2 0 21.68 -999 ? O1 EDO B 148 >ASP.B 136 24.18 110.34 0.23 24.00 110.48 2.35 24.09 110.41 1.29 2 0 19.74 -999 ? O1 EDO B 148 >GLY.B 137 24.45 105.56 1.01 24.23 106.13 1.52 24.34 105.85 1.26 1 0 22.81 -999 ? C1 EDO B 150 >ARG.B 138 25.15 109.48 7.26 27.25 111.65 7.72 26.20 110.56 7.49 2 0 17.18 -999 ? O1 EDO B 148 >TRP^B 139 25.12 101.75 5.86 22.10 99.32 5.07 23.61 100.54 5.46 3 0 17.95 -999 ? O1 EDO B 150 >LYS^B 140 20.84 105.90 9.54 21.33 112.08 8.26 21.08 108.99 8.90 2 0 13.45 -999 ? O1 EDO B 148 >ILE^B 141 19.24 104.54 13.89 19.72 104.01 15.11 19.48 104.27 14.50 3 0 9.67 -999 ? C1 EDO B 150 >THR^B 142 14.97 104.81 11.77 14.85 104.06 9.74 14.91 104.44 10.76 2 0 15.63 -999 ? O1 EDO B 150 >HIS^B 143 11.76 101.08 15.24 10.55 100.35 16.80 11.15 100.71 16.02 3 0 13.12 -999 ? O1 EDO B 150 >VAL^B 144 14.83 102.10 18.13 16.33 103.45 19.10 15.58 102.77 18.61 3 0 8.14 -999 ? O1 EDO B 150 >HIS^B 145 11.45 97.93 21.06 9.87 97.07 22.18 10.66 97.50 21.62 3 0 9.01 -999 ? C2 EDO A 148 >TRP^B 146 17.63 100.81 23.34 17.78 104.72 23.06 17.70 102.77 23.20 3 0 3.72 -999 ? C2 EDO B 149s >SER^B 147 14.03 97.50 27.04 13.56 95.27 26.03 13.80 96.38 26.53 2 0 7.88 -999 ? C2 EDO A 148 >ALA.C 23 9.24 78.02 61.54 10.06 79.25 61.68 9.65 78.63 61.61 2 0 12.70 -999 ? C2 EDO C 150 >PHE^C 24 12.60 76.69 58.04 12.61 78.83 56.28 12.61 77.76 57.16 3 0 9.73 -999 ? O2 EDO C 150 >ILE^C 25 8.59 72.25 61.90 8.00 72.28 63.24 8.30 72.27 62.57 3 0 14.47 -999 ? O2 EDO C 150 >GLY.C 26 9.64 68.56 59.24 10.01 69.18 58.93 9.83 68.87 59.08 1 0 14.03 -999 ? O2 EDO C 150 >VAL.C 27 11.31 69.80 56.06 11.94 71.81 55.39 11.63 70.80 55.73 3 0 10.87 -999 ? O2 EDO C 150 >SER~C 29 11.04 64.24 56.35 8.88 65.33 55.92 9.96 64.79 56.13 2 0 14.35 -999 ? O2 EDO C 149 >ALA~C 30 10.51 61.72 53.54 10.13 60.24 53.75 10.32 60.98 53.65 2 0 11.71 -999 ? O2 EDO C 151 >ALA~C 31 7.44 63.80 52.54 6.21 64.11 53.40 6.83 63.96 52.97 2 0 11.99 -999 ? O2 EDO C 149 >GLY~C 32 9.74 66.85 52.55 9.83 66.17 52.15 9.78 66.51 52.35 1 0 12.14 -999 ? O2 EDO C 150 >ASN~C 33 12.41 63.73 49.89 14.11 63.23 51.11 13.26 63.48 50.50 2 0 16.53 -999 ? O1 EDO C 148 >VAL~C 34 9.02 65.32 47.46 7.52 63.79 46.97 8.27 64.55 47.22 3 0 12.19 -999 ? O1 EDO C 148 >VAL~C 35 8.10 68.90 48.39 6.85 69.81 50.03 7.47 69.36 49.21 3 0 8.17 -999 ? O1 EDO C 148 >LYS~C 36 11.73 70.00 47.81 15.47 68.64 52.86 13.60 69.32 50.33 2 0 13.42 -999 ? O2 EDO C 150 >GLN~C 37 12.97 65.82 44.94 12.74 63.72 45.20 12.85 64.77 45.07 2 0 14.21 -999 ? C2 EDO C 148 >PHE~C 38 6.07 70.18 43.72 3.88 71.59 42.78 4.98 70.88 43.25 3 0 5.84 -999 ? C1 EDO C 148 >HIS~C 39 8.89 73.89 46.59 7.37 74.11 48.03 8.13 74.00 47.31 3 0 -3.80 -999 ? O1 EDO C 148s >ALA~C 40 13.01 72.76 42.52 14.11 71.85 43.01 13.56 72.30 42.76 2 0 8.39 -999 ? C2 EDO C 148 >ALA~C 41 11.45 71.05 39.51 10.63 69.71 39.54 11.04 70.38 39.53 2 0 8.62 -999 ? C2 EDO C 148 >LEU~C 42 7.85 74.32 39.84 5.75 73.92 39.72 6.80 74.12 39.78 3 0 4.40 -999 ? C2 EDO C 148 >GLN~C 43 11.25 77.23 41.85 11.93 77.33 43.88 11.59 77.28 42.86 2 0 -3.88 -999 ? O2 EDO C 148s >MET?C 44 14.11 74.76 37.07 16.80 72.93 39.80 15.46 73.85 38.44 2 0 10.79 -999 ? O2 EDO C 148 >GLY~C 45 11.67 73.50 34.42 12.07 73.00 34.89 11.87 73.25 34.66 1 0 10.42 -999 ? C2 EDO C 148 >ASN~C 46 12.82 69.13 36.09 13.32 67.07 35.84 13.07 68.10 35.97 2 0 13.60 -999 ? C2 EDO C 148 >GLU~C 47 6.87 67.61 32.05 6.38 67.56 29.99 6.63 67.59 31.02 2 0 16.18 -999 ? C2 EDO C 148 >ALA~C 48 9.40 64.74 34.78 10.62 63.98 34.36 10.01 64.36 34.57 2 0 15.91 -999 ? C2 EDO C 148 >ILE~C 49 11.35 66.02 39.02 12.04 64.84 39.61 11.69 65.43 39.32 3 0 12.75 -999 ? C2 EDO C 148 >VAL~C 50 6.94 67.63 38.66 6.29 69.66 38.09 6.61 68.64 38.37 3 0 9.47 -999 ? C2 EDO C 148 >ARG~C 51 4.89 64.31 33.45 2.40 64.87 31.77 3.64 64.59 32.61 2 0 17.23 -999 ? C2 EDO C 148 >GLN~C 52 8.59 61.18 40.95 10.75 61.07 41.06 9.67 61.13 41.01 2 0 16.17 -999 ? C2 EDO C 148 >SER~C 53 5.74 64.56 42.65 7.72 65.96 42.56 6.73 65.26 42.61 2 0 10.78 -999 ? C2 EDO C 148 >LEU^C 54 1.57 65.92 40.77 1.75 68.15 40.81 1.66 67.04 40.79 3 0 10.92 -999 ? C1 EDO C 148 >ALA^C 55 -0.79 62.33 42.04 -1.79 62.24 43.20 -1.29 62.29 42.62 2 0 9.53 -999 ? O2 EDO D 148 >ALA^C 56 -2.56 61.53 38.73 -2.95 60.12 38.20 -2.75 60.82 38.47 2 0 13.54 -999 ? O2 EDO D 148 >ASN^C 57 -6.74 62.10 40.81 -6.20 61.24 42.69 -6.47 61.67 41.75 2 0 8.49 -999 ? O2 EDO D 148 >VAL^C 58 -4.04 66.00 41.99 -2.29 67.29 41.57 -3.16 66.65 41.78 3 0 8.54 -999 ? O2 EDO D 148 >GLN^C 59 -8.29 70.14 43.63 -9.80 69.90 45.13 -9.04 70.02 44.38 2 0 5.18 -999 ? O2 EDO D 148 >ILE^C 60 -3.77 72.69 40.70 -2.34 72.35 41.08 -3.05 72.52 40.89 3 0 10.27 -999 ? C1 EDO C 148 >TYR^C 61 -8.04 75.04 45.27 -10.47 73.88 45.96 -9.26 74.46 45.61 3 0 8.22 -999 ? C1 EDO D 148 >GLU^C 62 -2.81 80.09 41.36 -0.94 79.98 40.47 -1.87 80.04 40.91 2 0 8.33 -999 ? C1 EDO C 148 >GLY.C 63 -6.51 82.38 41.25 -6.90 81.71 41.43 -6.71 82.05 41.34 1 0 13.78 -999 ? O1 EDO C 150 >GLY.C 64 -10.10 81.34 41.62 -9.54 80.86 41.26 -9.82 81.10 41.44 1 0 16.12 -999 ? C1 EDO D 148 >VAL^C 66 -9.37 74.52 39.96 -10.84 73.01 40.73 -10.10 73.77 40.35 3 0 11.20 -999 ? O2 EDO D 148 >GLU^C 67 -6.28 73.00 36.05 -4.68 74.36 35.89 -5.48 73.68 35.97 2 0 13.44 -999 ? C1 EDO C 148 >ARG.C 68 -12.09 68.98 37.97 -13.78 70.88 39.67 -12.94 69.93 38.82 2 0 11.19 -999 ? C1 EDO D 148 >SER~C 69 -5.66 66.04 37.32 -6.14 65.74 34.95 -5.90 65.89 36.13 2 0 14.07 -999 ? O2 EDO D 148 >LEU~C 70 -1.05 64.71 36.88 1.10 64.66 36.98 0.03 64.68 36.93 3 0 14.51 -999 ? O2 EDO D 148 >THR~C 71 -2.70 65.87 32.75 -3.29 64.31 31.38 -2.99 65.09 32.07 2 0 18.26 -999 ? O2 EDO D 148 >GLU~C 72 -6.99 70.38 33.35 -8.77 70.80 34.50 -7.88 70.59 33.92 2 0 14.92 -999 ? O2 EDO D 148 >TYR~C 73 -0.67 71.41 36.95 1.33 73.12 37.80 0.33 72.26 37.37 3 0 9.60 -999 ? C1 EDO C 148 >ALA~C 74 0.65 69.67 32.90 1.06 68.16 32.81 0.86 68.91 32.85 2 0 14.75 -999 ? C1 EDO C 148 >ASN~C 75 -1.67 70.25 28.67 -1.59 68.20 28.39 -1.63 69.22 28.53 2 0 19.15 -999 ? C1 EDO C 148 >HIS~C 77 -1.67 76.19 35.94 -1.79 77.22 37.76 -1.73 76.71 36.85 3 0 10.36 -999 ? C1 EDO C 148 >MET?C 78 2.50 73.95 34.57 4.53 70.16 34.48 3.51 72.06 34.52 2 0 11.32 -999 ? C2 EDO C 148 >LEU~C 79 4.09 75.30 30.27 4.60 73.48 29.38 4.34 74.39 29.82 3 0 14.00 -999 ? C2 EDO C 148 >ALA~C 80 3.15 79.07 32.43 1.65 79.58 32.40 2.40 79.33 32.41 2 0 12.60 -999 ? C1 EDO C 148 >ASP~C 81 3.68 77.34 36.99 1.68 77.62 37.64 2.68 77.48 37.32 2 0 7.59 -999 ? C1 EDO C 148 >MET?C 82 7.64 77.43 35.00 7.99 73.38 33.66 7.82 75.40 34.33 2 0 10.23 -999 ? C2 EDO C 148 >ALA~C 83 8.02 80.49 32.74 7.18 80.82 31.51 7.60 80.65 32.12 2 0 11.12 -999 ? O2 EDO A 148 >TYR~C 84 5.16 83.52 37.31 4.72 85.23 39.45 4.94 84.38 38.38 3 0 9.25 -999 ? O2 EDO C 148 >LEU~C 85 9.02 79.93 38.72 7.57 79.32 40.22 8.30 79.63 39.47 3 0 4.90 -999 ? O2 EDO C 148 >GLY~C 87 13.45 84.73 36.53 12.80 84.47 36.92 13.12 84.60 36.73 1 0 11.56 -999 ? O2 EDO C 148 >LEU^C 88 10.81 84.57 40.56 9.02 85.66 39.96 9.92 85.11 40.26 3 0 8.50 -999 ? O2 EDO C 148 >THR^C 89 14.18 84.42 43.30 15.54 86.07 43.59 14.86 85.24 43.44 2 0 11.23 -999 ? O2 EDO C 148 >ILE^C 90 11.20 81.23 45.18 9.88 81.77 44.93 10.54 81.50 45.06 3 0 4.67 -999 ? O2 EDO C 148 >THR^C 91 13.22 82.71 49.28 14.70 84.07 49.93 13.96 83.39 49.61 2 0 9.96 -999 ? O2 EDO C 150 >PRO^C 92 12.91 78.59 50.80 12.07 80.63 51.37 12.49 79.61 51.09 3 0 6.21 -999 ? O2 EDO C 150 >LYS^C 93 10.52 82.25 54.92 13.36 86.66 54.37 11.94 84.46 54.65 2 0 11.83 -999 ? C2 EDO C 150 >GLU^C 94 6.42 80.24 57.18 5.13 80.65 58.77 5.77 80.45 57.98 2 0 9.14 -999 ? C2 EDO C 150 >HIS^C 95 8.40 74.20 54.28 7.86 72.64 52.99 8.13 73.42 53.63 3 0 6.49 -999 ? O2 EDO C 150 >GLN^C 96 5.91 74.70 60.28 4.73 75.37 61.90 5.32 75.03 61.09 2 0 12.67 -999 ? C2 EDO C 150 >ILE^C 97 6.23 68.82 56.33 6.50 68.26 54.98 6.36 68.54 55.66 3 0 11.46 -999 ? O2 EDO C 150 >THR^C 98 3.18 67.67 59.72 1.93 68.59 61.24 2.56 68.13 60.48 2 0 11.45 -999 ? O1 EDO C 149 >ILE^C 99 3.84 62.99 59.02 3.96 62.77 57.58 3.90 62.88 58.30 3 0 8.90 -999 ? O2 EDO C 149 >THR^C 100 -0.54 62.27 60.50 -2.13 63.48 61.43 -1.33 62.88 60.96 2 0 -5.11 -999 ? O1 EDO C 149s >GLY.C 101 -0.40 58.61 59.48 -0.04 59.27 59.14 -0.22 58.94 59.31 1 0 -3.78 -999 ? O2 EDO C 149s >ASP.C 102 -0.70 57.21 54.93 -0.13 55.32 55.68 -0.41 56.26 55.31 2 0 3.62 -999 ? C1 EDO C 151s >ILE^C 103 -2.50 62.56 55.61 -3.26 62.89 54.33 -2.88 62.72 54.97 3 0 5.27 -999 ? C1 EDO C 149 >ALA^C 104 1.31 64.91 55.19 2.63 64.68 54.45 1.97 64.79 54.82 2 0 9.52 -999 ? O2 EDO C 149 >ILE^C 105 -0.63 69.18 56.33 -1.78 69.37 55.56 -1.21 69.28 55.94 3 0 9.79 -999 ? C2 EDO D 148 >SER^C 106 3.00 71.09 54.07 4.89 71.68 52.59 3.95 71.39 53.33 2 0 7.43 -999 ? O2 EDO C 150 >THR^C 107 2.42 74.84 54.69 1.18 74.68 56.48 1.80 74.76 55.58 2 0 9.10 -999 ? C2 EDO C 150 >SER^C 108 4.99 77.37 53.45 5.64 76.37 51.31 5.31 76.87 52.38 2 0 -2.78 -999 ? O2 EDO C 150s >ILE^C 109 5.18 82.07 53.94 4.38 82.93 54.65 4.78 82.50 54.30 3 0 -5.76 -999 ? C2 EDO C 150s >SER^C 110 8.20 82.34 50.51 8.77 80.06 50.00 8.48 81.20 50.26 2 0 -2.86 -999 ? O2 EDO C 150s >HIS^C 111 10.46 87.97 49.77 10.78 89.99 49.32 10.62 88.98 49.55 3 0 10.58 -999 ? C1 EDO C 150 >ALA^C 112 9.19 86.08 45.52 7.97 85.61 44.73 8.58 85.85 45.12 2 0 7.43 -999 ? C1 EDO C 150 >GLN^C 113 12.20 89.60 46.15 13.98 89.96 47.25 13.09 89.78 46.70 2 0 13.37 -999 ? C1 EDO C 150 >GLY^C 114 11.88 89.54 40.30 11.18 89.95 40.53 11.53 89.74 40.42 1 0 12.97 -999 ? O2 EDO C 148 >TYR^C 116 6.21 86.80 34.27 5.14 85.14 32.29 5.67 85.97 33.28 3 0 7.47 -999 ? O2 EDO A 148 >LYS.C 117 6.10 90.46 31.61 4.79 87.23 27.23 5.45 88.84 29.42 2 0 -4.65 -999 ? O1 EDO A 148s >GLY.C 118 7.50 93.91 32.48 7.09 93.47 32.99 7.30 93.69 32.73 1 0 4.72 -999 ? O2 EDO A 148 >LYS^C 119 5.89 93.95 35.92 1.26 95.02 37.67 3.58 94.49 36.80 2 0 10.74 -999 ? C1 EDO A 148 >SER^C 120 8.02 93.96 39.06 9.47 94.76 40.80 8.75 94.36 39.93 2 0 13.02 -999 ? O2 EDO A 148 >ILE^C 121 7.28 89.81 41.07 6.73 88.67 40.59 7.00 89.24 40.83 3 0 12.01 -999 ? O2 EDO C 148 >ASP^C 122 8.51 92.94 45.56 9.53 93.10 47.42 9.02 93.02 46.49 2 0 13.93 -999 ? C1 EDO C 150 >SER^C 123 5.49 89.58 47.41 4.40 88.30 45.68 4.94 88.94 46.54 2 0 8.97 -999 ? C1 EDO C 150 >MET?C 124 4.93 86.86 49.95 7.27 87.04 52.39 6.10 86.95 51.17 2 0 8.33 -999 ? C1 EDO C 150 >THR^C 125 3.64 83.73 48.21 5.09 83.37 46.66 4.36 83.55 47.44 2 0 -4.01 -999 ? C1 EDO C 150s >MET?C 126 1.81 80.99 50.14 -0.64 83.40 52.59 0.58 82.19 51.36 2 0 7.98 -999 ? C1 EDO C 150 >GLU^C 127 2.48 75.29 48.30 4.31 74.53 47.60 3.40 74.91 47.95 2 0 -3.35 -999 ? O1 EDO C 148s >THR^C 128 -0.58 74.46 51.24 -2.19 74.71 52.69 -1.39 74.59 51.97 2 0 9.35 -999 ? C2 EDO C 150 >LEU^C 129 1.44 70.54 49.50 2.68 71.45 48.01 2.06 70.99 48.76 3 0 7.47 -999 ? O1 EDO C 148 >VAL^C 130 -1.54 67.62 50.94 -3.61 67.24 51.57 -2.58 67.43 51.26 3 0 5.92 -999 ? O2 EDO D 148 >LEU^C 131 2.11 64.58 50.53 3.62 66.09 50.30 2.87 65.34 50.41 3 0 11.03 -999 ? O2 EDO D 148 >ILE^C 132 -1.86 60.58 50.07 -3.31 60.29 50.30 -2.58 60.43 50.19 3 0 7.49 -999 ? O2 EDO C 149 >LYS^C 133 1.94 58.01 51.25 5.84 54.81 54.95 3.89 56.41 53.10 2 0 5.22 -999 ? O2 EDO C 151 >GLN.C 134 1.56 56.76 46.73 -0.52 57.11 46.70 0.52 56.93 46.72 2 0 -7.42 -999 ? C2 EDO C 151s >ALA.C 135 1.99 51.52 49.66 1.14 50.33 49.13 1.56 50.92 49.40 2 0 -4.07 -999 ? C2 EDO C 151s >ASP.C 136 5.45 51.49 46.26 5.07 53.33 45.26 5.26 52.41 45.76 2 0 8.60 -999 ? C2 EDO C 151 >GLY.C 137 6.50 54.23 50.19 6.23 54.46 49.47 6.37 54.35 49.83 1 0 6.33 -999 ? O2 EDO C 151 >ARG.C 138 6.98 56.87 43.89 9.71 56.87 42.47 8.34 56.87 43.18 2 0 14.30 -999 ? C2 EDO C 151 >TRP^C 139 6.59 60.10 51.70 3.49 60.74 54.05 5.04 60.42 52.88 3 0 8.83 -999 ? O2 EDO C 151 >LYS^C 140 2.48 62.07 46.22 3.90 59.49 41.32 3.19 60.78 43.77 2 0 13.58 -999 ? C2 EDO C 151 >ILE^C 141 1.62 66.80 45.67 2.35 68.01 45.73 1.98 67.40 45.70 3 0 9.80 -999 ? O1 EDO C 148 >THR^C 142 -2.88 65.32 46.02 -3.20 63.81 47.57 -3.04 64.57 46.79 2 0 5.77 -999 ? O2 EDO D 148 >HIS^C 143 -5.51 70.44 47.93 -6.57 72.25 47.89 -6.04 71.35 47.91 3 0 5.01 -999 ? O2 EDO D 148 >VAL^C 144 -2.09 72.26 45.97 -0.43 72.31 44.50 -1.26 72.28 45.24 3 0 8.27 -999 ? O1 EDO C 148 >HIS^C 145 -5.16 76.97 48.47 -6.55 78.54 48.71 -5.85 77.76 48.59 3 0 10.95 -999 ? C2 EDO D 148 >TRP^C 146 1.45 77.17 45.31 1.56 75.16 41.93 1.51 76.17 43.62 3 0 -4.39 -999 ? C1 EDO C 148s >SER^C 147 -1.73 82.26 46.64 -2.20 82.41 49.03 -1.97 82.34 47.83 2 0 7.93 -999 ? C1 EDO C 150 >ALA.D 23 -26.75 63.27 54.28 -26.12 62.81 55.65 -26.43 63.04 54.97 2 0 16.89 -999 ? O1 EDO D 148 >PHE.D 24 -25.00 64.83 49.85 -27.28 65.25 48.28 -26.14 65.04 49.07 3 0 15.39 -999 ? O1 EDO D 148 >ILE.D 25 -19.89 60.65 51.24 -19.55 59.40 50.96 -19.72 60.03 51.10 3 0 -10.94 -999 ? O1 EDO D 148s >GLY.D 26 -17.92 63.91 53.71 -18.69 64.13 53.76 -18.31 64.02 53.73 1 0 -8.63 -999 ? O1 EDO D 148s >VAL.D 27 -19.59 67.31 53.39 -20.23 67.59 51.32 -19.91 67.45 52.35 3 0 9.70 -999 ? O1 EDO D 148 >ASP.D 28 -23.56 65.66 55.45 -24.44 67.08 54.16 -24.00 66.37 54.81 2 0 14.50 -999 ? O1 EDO D 148 >SER~D 29 -19.89 64.37 58.49 -17.66 64.93 57.74 -18.78 64.65 58.12 2 0 10.89 -999 ? O1 EDO D 148 >ALA~D 30 -18.94 65.52 61.99 -18.46 64.66 63.16 -18.70 65.09 62.58 2 0 15.33 -999 ? O1 EDO C 149 >ALA~D 31 -15.85 67.22 60.29 -14.61 66.56 59.58 -15.23 66.89 59.94 2 0 10.85 -999 ? C1 EDO D 148 >GLY~D 32 -18.07 68.62 57.56 -18.14 68.69 58.40 -18.11 68.66 57.98 1 0 11.18 -999 ? C1 EDO D 148 >ASN~D 33 -21.19 69.30 61.22 -22.75 68.11 60.31 -21.97 68.71 60.77 2 0 16.33 -999 ? O1 EDO D 148 >VAL~D 34 -17.52 72.07 61.85 -15.99 71.55 63.29 -16.75 71.81 62.57 3 0 15.10 -999 ? C1 EDO D 148 >VAL~D 35 -16.72 73.58 58.43 -15.62 72.83 56.64 -16.17 73.20 57.53 3 0 11.43 -999 ? C1 EDO D 148 >LYS~D 36 -20.34 74.56 57.96 -23.88 69.73 56.61 -22.11 72.14 57.29 2 0 15.39 -999 ? O1 EDO D 148 >GLN~D 37 -21.49 74.32 63.00 -21.03 72.68 64.31 -21.26 73.50 63.66 2 0 18.93 -999 ? C1 EDO D 148 >PHE~D 38 -14.83 78.20 60.37 -12.64 79.87 59.90 -13.73 79.04 60.13 3 0 16.03 -999 ? C1 EDO D 148 >HIS~D 39 -17.78 78.08 55.75 -16.30 77.05 54.68 -17.04 77.57 55.21 3 0 13.44 -999 ? C1 EDO D 148 >ALA~D 40 -21.94 80.38 59.14 -23.06 79.38 59.58 -22.50 79.88 59.36 2 0 20.16 -999 ? C1 EDO D 148 >ALA~D 41 -20.43 81.85 62.33 -19.59 81.05 63.29 -20.01 81.45 62.81 2 0 21.43 -999 ? C1 EDO D 148 >LEU~D 42 -17.00 83.74 59.32 -14.84 83.57 59.74 -15.92 83.65 59.53 3 0 19.84 -999 ? C1 EDO D 148 >GLN~D 43 -20.70 83.84 55.91 -21.35 82.18 54.69 -21.03 83.01 55.30 2 0 19.18 -999 ? C1 EDO D 148 >MET?D 44 -23.33 85.92 60.99 -26.17 85.13 59.30 -24.75 85.53 60.15 2 0 25.71 -999 ? C1 EDO D 148 >GLY~D 45 -20.81 87.33 63.49 -21.20 86.67 63.62 -21.00 87.00 63.55 1 0 26.46 -999 ? C1 EDO D 148 >ASN~D 46 -21.76 83.40 65.97 -22.22 82.40 67.81 -21.99 82.90 66.89 2 0 26.41 -999 ? C1 EDO D 148 >GLU~D 47 -16.78 86.10 69.75 -15.35 87.52 70.42 -16.07 86.81 70.08 2 0 29.34 -999 ? C1 EDO D 148 >ALA~D 48 -18.31 81.90 70.22 -19.63 81.81 71.07 -18.97 81.85 70.64 2 0 27.45 -999 ? C1 EDO D 148 >ILE~D 49 -20.11 79.26 66.50 -21.26 78.59 65.98 -20.69 78.93 66.24 3 0 22.72 -999 ? C1 EDO D 148 >VAL~D 50 -15.78 80.59 65.54 -15.12 82.27 64.27 -15.45 81.43 64.90 3 0 21.35 -999 ? C1 EDO D 148 >ARG~D 51 -13.85 82.76 71.47 -11.52 84.80 71.53 -12.69 83.78 71.50 2 0 27.91 -999 ? C2 EDO D 148 >GLN~D 52 -17.21 74.95 69.55 -19.08 75.09 70.53 -18.14 75.02 70.04 2 0 23.91 -999 ? C1 EDO D 148 >SER~D 53 -14.40 75.55 65.47 -16.48 76.23 64.40 -15.44 75.89 64.93 2 0 18.27 -999 ? C1 EDO D 148 >LEU^D 54 -10.41 78.01 65.44 -10.68 79.22 63.67 -10.54 78.62 64.56 3 0 18.55 -999 ? C2 EDO D 148 >ALA^D 55 -7.81 74.86 67.50 -6.78 73.97 66.83 -7.30 74.42 67.17 2 0 16.46 -999 ? O1 EDO C 149 >ALA^D 56 -6.16 77.07 70.11 -5.80 76.66 71.60 -5.98 76.87 70.85 2 0 21.04 -999 ? O1 EDO C 149 >ASN^D 57 -1.85 75.96 68.30 -2.12 73.91 67.80 -1.98 74.93 68.05 2 0 16.85 -999 ? O1 EDO C 149 >VAL^D 58 -4.74 77.30 64.55 -6.55 78.35 63.77 -5.64 77.83 64.16 3 0 17.93 -999 ? C2 EDO D 148 >GLN^D 59 -0.67 78.41 60.09 0.98 77.26 59.43 0.15 77.84 59.76 2 0 10.82 -999 ? C2 EDO C 150 >ILE^D 60 -5.14 82.24 59.91 -6.56 81.88 59.91 -5.85 82.06 59.91 3 0 15.59 -999 ? C2 EDO C 150 >TYR^D 61 -0.97 80.22 55.26 1.49 78.99 55.74 0.26 79.60 55.50 3 0 7.84 -999 ? C2 EDO C 150 >GLU^D 62 -6.52 85.99 53.47 -8.40 86.53 54.31 -7.46 86.26 53.89 2 0 16.27 -999 ? C1 EDO C 150 >GLY.D 63 -2.86 87.72 51.83 -2.43 87.19 52.21 -2.65 87.46 52.02 1 0 11.77 -999 ? C1 EDO C 150 >GLY.D 64 0.75 86.82 52.40 0.23 86.83 52.99 0.49 86.82 52.70 1 0 9.12 -999 ? C1 EDO C 150 >VAL^D 66 0.17 84.30 58.84 1.76 82.81 59.35 0.97 83.56 59.09 3 0 11.34 -999 ? C2 EDO C 150 >GLU^D 67 -3.04 86.08 62.47 -4.10 86.67 60.83 -3.57 86.37 61.65 2 0 16.57 -999 ? C2 EDO C 150 >ARG.D 68 3.47 81.85 64.34 4.69 82.01 61.54 4.08 81.93 62.94 2 0 12.16 -999 ? C2 EDO C 150 >SER~D 69 -2.99 81.05 67.22 -2.62 82.86 68.83 -2.81 81.96 68.03 2 0 21.09 -999 ? C2 EDO C 150 >LEU~D 70 -7.59 80.46 68.66 -9.79 80.56 68.60 -8.69 80.51 68.63 3 0 22.87 -999 ? C2 EDO D 148 >THR~D 71 -6.02 84.42 70.28 -4.46 84.94 71.79 -5.24 84.68 71.04 2 0 24.91 -999 ? C2 EDO C 150 >GLU~D 72 -2.15 86.54 65.99 -0.31 85.92 65.19 -1.23 86.23 65.59 2 0 17.89 -999 ? C2 EDO C 150 >TYR~D 73 -8.26 84.36 63.31 -10.41 84.54 61.54 -9.33 84.45 62.43 3 0 20.31 -999 ? C2 EDO C 150 >ALA~D 74 -9.55 86.53 67.19 -10.02 85.70 68.41 -9.79 86.11 67.80 2 0 25.21 -999 ? C2 EDO C 150 >ASN~D 75 -7.05 89.91 69.51 -7.37 88.75 71.34 -7.21 89.33 70.42 2 0 26.97 -999 ? C2 EDO C 150 >HIS~D 76 -7.01 93.43 63.89 -6.92 95.18 62.73 -6.97 94.31 63.31 3 0 23.97 -999 ? C1 EDO C 150 >HIS~D 77 -7.47 87.94 59.96 -7.51 86.98 58.08 -7.49 87.46 59.02 3 0 18.11 -999 ? C2 EDO C 150 >MET?D 78 -11.57 87.62 62.78 -13.40 85.42 65.96 -12.48 86.52 64.37 2 0 24.50 -999 ? C1 EDO D 148 >LEU~D 79 -13.08 91.81 64.64 -13.69 91.53 66.72 -13.39 91.67 65.68 3 0 27.81 -999 ? C2 EDO C 150 >ALA~D 80 -12.27 92.25 60.20 -10.77 92.42 59.76 -11.52 92.33 59.98 2 0 23.24 -999 ? C1 EDO C 150 >ASP~D 81 -13.00 87.69 58.57 -10.97 87.38 58.04 -11.99 87.54 58.31 2 0 20.25 -999 ? C1 EDO C 150 >MET?D 82 -16.93 89.37 59.94 -17.06 87.96 64.00 -17.00 88.67 61.97 2 0 25.97 -999 ? C1 EDO D 148 >ALA~D 83 -17.22 93.04 58.97 -16.30 94.16 59.49 -16.76 93.60 59.23 2 0 28.09 -999 ? C1 EDO C 150 >TYR~D 84 -14.69 91.12 53.54 -14.41 90.42 50.88 -14.55 90.77 52.21 3 0 22.93 -999 ? C1 EDO C 150 >LEU~D 85 -18.65 88.05 55.87 -17.41 86.36 55.34 -18.03 87.20 55.60 3 0 22.10 -999 ? C1 EDO D 148 >LYS~D 86 -21.62 91.40 56.53 -24.39 94.29 60.29 -23.00 92.85 58.41 2 0 32.20 -999 ? C1 EDO D 148 >GLY~D 87 -22.52 92.88 53.15 -22.13 92.21 53.16 -22.33 92.54 53.16 1 0 28.51 -999 ? C1 EDO D 148 >LEU^D 88 -20.36 89.29 50.97 -18.62 90.50 50.43 -19.49 89.90 50.70 3 0 24.36 -999 ? C1 EDO D 148 >THR^D 89 -23.48 86.77 49.52 -24.98 87.37 48.09 -24.23 87.07 48.80 2 0 24.89 -999 ? C1 EDO D 148 >ILE^D 90 -20.45 83.31 50.85 -19.15 83.84 50.72 -19.80 83.57 50.78 3 0 18.84 -999 ? C1 EDO D 148 >THR^D 91 -22.58 81.12 47.09 -24.02 81.49 45.57 -23.30 81.30 46.33 2 0 20.15 -999 ? C1 EDO D 148 >PRO^D 92 -22.18 77.51 49.38 -21.34 78.27 47.45 -21.76 77.89 48.42 3 0 15.65 -999 ? C1 EDO D 148 >LYS^D 93 -19.68 76.31 44.08 -22.78 79.58 41.23 -21.23 77.94 42.66 2 0 19.43 -999 ? C1 EDO D 148 >GLU^D 94 -15.73 73.69 43.53 -14.92 72.85 41.77 -15.33 73.27 42.65 2 0 10.71 -999 ? C1 EDO D 148 >HIS^D 95 -17.19 71.58 50.58 -16.72 71.25 52.59 -16.96 71.41 51.59 3 0 8.07 -999 ? C1 EDO D 148 >GLN^D 96 -13.93 67.72 46.28 -12.76 66.25 45.22 -13.35 66.98 45.75 2 0 4.61 -999 ? O1 EDO D 148s >ILE^D 97 -14.94 66.60 52.95 -15.37 66.79 54.42 -15.16 66.70 53.68 3 0 6.16 -999 ? O1 EDO D 148s >THR^D 98 -11.17 63.88 52.69 -9.37 63.37 51.59 -10.27 63.62 52.14 2 0 -3.79 -999 ? O1 EDO D 148s >ILE^D 99 -12.89 62.12 56.74 -13.92 62.56 57.50 -13.41 62.34 57.12 3 0 9.00 -999 ? O1 EDO D 148 >THR^D 100 -9.00 59.59 57.15 -7.12 59.26 56.12 -8.06 59.42 56.63 2 0 -3.64 -999 ? C1 EDO C 149s >GLY.D 101 -8.31 58.51 60.69 -8.73 59.18 60.36 -8.52 58.84 60.53 1 0 3.95 -999 ? O1 EDO C 149 >ASP.D 102 -6.95 61.63 64.01 -7.36 60.11 65.39 -7.16 60.87 64.70 2 0 6.24 -999 ? O1 EDO C 149 >ILE^D 103 -5.88 64.11 59.43 -4.82 64.33 58.51 -5.35 64.22 58.97 3 0 5.17 -999 ? O1 EDO C 149 >ALA^D 104 -9.70 65.82 57.55 -11.08 66.09 58.06 -10.39 65.95 57.81 2 0 8.50 -999 ? C2 EDO D 148 >ILE^D 105 -7.86 67.91 53.66 -7.02 67.57 53.59 -7.44 67.74 53.62 3 0 -3.88 -999 ? C2 EDO D 148s >SER^D 106 -11.78 70.41 53.31 -13.76 71.81 53.71 -12.77 71.11 53.51 2 0 6.94 -999 ? C1 EDO D 148 >THR^D 107 -11.33 72.24 49.93 -10.03 70.81 48.87 -10.68 71.53 49.40 2 0 -3.53 -999 ? C1 EDO D 148s >SER^D 108 -13.98 74.64 48.75 -14.52 75.79 50.81 -14.25 75.22 49.78 2 0 9.50 -999 ? C1 EDO D 148 >ILE^D 109 -14.29 76.97 44.70 -13.55 76.97 43.53 -13.92 76.97 44.11 3 0 11.69 -999 ? C1 EDO D 148 >SER^D 110 -17.35 79.94 46.63 -17.92 79.05 48.78 -17.64 79.50 47.71 2 0 14.00 -999 ? C1 EDO D 148 >HIS^D 111 -19.72 83.89 42.65 -20.07 85.42 41.25 -19.89 84.66 41.95 3 0 21.25 -999 ? C1 EDO D 148 >ALA^D 112 -18.59 86.12 46.85 -17.38 86.51 47.67 -17.98 86.32 47.26 2 0 20.52 -999 ? C1 EDO D 148 >GLN^D 113 -21.59 87.63 43.61 -23.25 87.03 42.47 -22.42 87.33 43.04 2 0 24.65 -999 ? C1 EDO D 148 >GLY^D 114 -21.79 92.30 47.12 -21.06 92.36 46.67 -21.42 92.33 46.90 1 0 27.58 -999 ? C1 EDO D 148 >GLU^D 115 -21.88 96.96 47.71 -22.45 98.57 46.44 -22.16 97.76 47.08 2 0 33.53 -999 ? C1 EDO C 150 >TYR^D 116 -15.63 95.64 52.28 -14.24 96.08 54.65 -14.93 95.86 53.47 3 0 26.24 -999 ? C1 EDO C 150 >LYS.D 117 -16.94 100.06 51.83 -12.94 101.56 54.84 -14.94 100.81 53.34 2 0 29.01 -999 ? C1 EDO C 150 >GLY.D 118 -19.17 101.13 48.90 -18.66 100.57 48.81 -18.92 100.85 48.86 1 0 32.42 -999 ? C1 EDO C 150 >SER^D 120 -18.08 96.08 44.21 -18.29 94.80 42.14 -18.18 95.44 43.18 2 0 27.28 -999 ? C1 EDO A 148 >ILE^D 121 -17.24 92.01 46.74 -15.93 91.92 47.19 -16.58 91.97 46.96 3 0 25.06 -999 ? C1 EDO C 150 >ASP^D 122 -17.85 90.27 41.40 -18.83 88.72 40.38 -18.34 89.50 40.89 2 0 24.82 -999 ? C1 EDO D 148 >SER^D 123 -14.67 87.11 43.34 -14.25 87.90 45.60 -14.46 87.51 44.47 2 0 21.30 -999 ? C1 EDO D 148 >MET?D 124 -14.29 83.32 43.33 -16.43 81.39 41.79 -15.36 82.35 42.56 2 0 17.24 -999 ? C1 EDO D 148 >THR^D 125 -12.93 82.57 46.75 -14.40 83.51 48.00 -13.66 83.04 47.38 2 0 16.73 -999 ? C1 EDO D 148 >MET?D 126 -10.93 79.52 47.73 -8.53 79.01 44.20 -9.73 79.27 45.96 2 0 12.97 -999 ? C1 EDO D 148 >GLU^D 127 -11.38 77.46 53.37 -13.22 77.55 54.40 -12.30 77.51 53.88 2 0 11.59 -999 ? C1 EDO D 148 >THR^D 128 -8.29 74.82 52.20 -6.67 73.83 51.18 -7.48 74.33 51.69 2 0 6.97 -999 ? C2 EDO D 148 >LEU^D 129 -10.33 73.83 56.42 -11.55 75.60 56.72 -10.94 74.72 56.57 3 0 10.08 -999 ? C1 EDO D 148 >VAL^D 130 -7.18 71.01 57.82 -5.10 70.31 57.69 -6.14 70.66 57.75 3 0 8.86 -999 ? C2 EDO D 148 >LEU^D 131 -10.65 69.40 60.57 -12.27 70.42 59.57 -11.46 69.91 60.07 3 0 10.75 -999 ? C1 EDO D 148 >ILE^D 132 -6.59 67.55 64.15 -5.70 66.52 63.70 -6.14 67.03 63.92 3 0 8.94 -999 ? O1 EDO C 149 >LYS^D 133 -10.20 65.09 65.69 -11.67 59.45 64.43 -10.93 62.27 65.06 2 0 8.48 -999 ? O1 EDO C 149 >GLN.D 134 -10.08 68.38 69.08 -8.05 68.85 68.73 -9.07 68.61 68.91 2 0 13.54 -999 ? O1 EDO C 149 >ALA.D 135 -9.73 63.36 72.31 -8.88 63.49 73.55 -9.30 63.43 72.93 2 0 14.95 -999 ? O1 EDO C 149 >ASP.D 136 -13.74 65.79 73.88 -13.61 67.47 72.63 -13.67 66.63 73.25 2 0 17.69 -999 ? O1 EDO C 149 >GLY.D 137 -14.32 63.55 69.60 -14.16 64.30 69.80 -14.24 63.93 69.70 1 0 14.46 -999 ? O1 EDO C 149 >ARG.D 138 -15.62 70.12 70.86 -18.41 71.16 71.73 -17.01 70.64 71.30 2 0 21.82 -999 ? O1 EDO C 149 >TRP^D 139 -14.77 65.58 63.73 -11.72 64.09 61.72 -13.24 64.83 62.73 3 0 10.77 -999 ? O1 EDO C 149 >LYS^D 140 -11.10 71.40 65.25 -11.99 73.70 70.81 -11.55 72.55 68.03 2 0 19.61 -999 ? O1 EDO C 149 >ILE^D 141 -10.34 74.59 61.70 -11.03 75.30 60.76 -10.69 74.95 61.23 3 0 13.76 -999 ? C2 EDO D 148 >THR^D 142 -5.78 73.52 62.64 -5.35 71.44 62.96 -5.56 72.48 62.80 2 0 12.63 -999 ? O1 EDO C 149 >HIS^D 143 -3.33 75.21 57.39 -2.46 76.40 55.90 -2.89 75.80 56.65 3 0 11.37 -999 ? C2 EDO C 150 >VAL^D 144 -6.78 77.72 57.17 -8.53 78.89 57.90 -7.66 78.30 57.53 3 0 13.41 -999 ? C2 EDO D 148 >HIS^D 145 -3.90 78.67 51.87 -2.53 79.35 50.44 -3.21 79.01 51.16 3 0 8.92 -999 ? C2 EDO C 150 >TRP^D 146 -10.44 80.98 53.61 -10.66 82.74 57.12 -10.55 81.86 55.36 3 0 15.55 -999 ? C1 EDO D 148 >SER^D 147 -7.42 83.20 48.64 -6.95 81.35 47.22 -7.18 82.27 47.93 2 0 12.42 -999 ? C1 EDO C 150 >ALA.E 23 32.33 56.04 6.21 32.53 54.75 7.03 32.43 55.40 6.62 2 0 25.72 -999 ? O2 EDO F 148 >PHE^E 24 34.61 58.80 9.51 34.90 57.06 11.66 34.75 57.93 10.58 3 0 27.96 -999 ? O2 EDO F 148 >ILE^E 25 30.36 61.85 4.73 29.87 61.32 3.73 30.11 61.58 4.23 3 0 26.20 -999 ? O2 EDO F 148 >GLY.E 26 30.72 66.07 6.63 31.15 65.57 7.08 30.93 65.82 6.86 1 0 28.16 -999 ? O2 EDO F 148 >VAL.E 27 32.21 65.69 10.13 32.59 63.89 11.26 32.40 64.79 10.69 3 0 28.33 -999 ? O2 EDO F 148 >SER~E 29 32.08 71.25 9.77 30.15 69.74 9.87 31.11 70.49 9.82 2 0 29.36 -999 ? O2 EDO F 148 >ALA~E 30 30.45 73.62 12.25 29.80 74.97 11.93 30.12 74.29 12.09 2 0 29.67 -999 ? O1 EDO B 150 >ALA~E 31 27.69 71.08 12.97 26.67 70.63 12.03 27.18 70.86 12.50 2 0 27.29 -999 ? O2 EDO F 148 >GLY~E 32 30.34 68.27 13.23 30.31 69.00 13.63 30.33 68.63 13.43 1 0 28.45 -999 ? O2 EDO F 148 >ASN~E 33 32.86 71.70 15.59 34.43 71.83 14.16 33.64 71.76 14.87 2 0 33.20 -999 ? O1 EDO B 150 >VAL~E 34 29.28 70.50 18.06 27.50 71.78 18.28 28.39 71.14 18.17 3 0 29.34 -999 ? O2 EDO F 148 >VAL~E 35 28.79 66.73 17.78 27.79 65.41 16.27 28.29 66.07 17.02 3 0 25.83 -999 ? O2 EDO F 148 >LYS~E 36 32.49 66.16 18.46 35.43 67.71 13.38 33.96 66.93 15.92 2 0 32.35 -999 ? O2 EDO F 148 >GLN~E 37 33.20 70.82 20.80 32.46 72.78 20.30 32.83 71.80 20.55 2 0 30.46 -999 ? O1 EDO B 150 >PHE~E 38 26.99 65.84 22.66 24.92 64.30 23.82 25.95 65.07 23.24 3 0 25.26 -999 ? O2 EDO F 148 >HIS~E 39 30.36 62.21 20.23 28.99 61.63 18.75 29.68 61.92 19.49 3 0 25.39 -999 ? O2 EDO F 148 >ALA~E 40 34.12 64.62 24.15 35.03 65.69 23.59 34.58 65.16 23.87 2 0 32.81 -999 ? O2 EDO F 148 >ALA~E 41 32.19 66.35 26.96 31.12 67.44 26.72 31.66 66.89 26.84 2 0 30.49 -999 ? C2 EDO C 148 >LEU~E 42 29.26 62.41 26.86 27.13 62.53 27.20 28.19 62.47 27.03 3 0 27.41 -999 ? O2 EDO F 148 >GLN~E 43 33.02 59.80 25.47 33.85 59.63 23.52 33.44 59.71 24.49 2 0 29.50 -999 ? O2 EDO F 148 >MET?E 44 35.25 63.63 29.82 36.63 67.85 28.81 35.94 65.74 29.32 2 0 33.80 -999 ? O2 EDO C 148 >GLY~E 45 32.52 64.50 32.37 32.81 65.00 31.80 32.66 64.75 32.08 1 0 30.10 -999 ? C2 EDO C 148 >ASN~E 46 33.31 68.77 30.19 33.42 70.90 30.28 33.37 69.84 30.24 2 0 29.60 -999 ? O2 EDO C 148 >GLU~E 47 27.09 69.56 33.87 26.54 69.54 35.92 26.81 69.55 34.89 2 0 21.74 -999 ? O2 EDO C 148 >ALA~E 48 29.41 72.67 30.95 30.59 73.62 31.33 30.00 73.15 31.14 2 0 26.15 -999 ? O2 EDO C 148 >ILE~E 49 31.41 71.02 26.88 32.64 71.06 26.20 32.02 71.04 26.54 3 0 30.36 -999 ? O2 EDO C 148 >VAL~E 50 27.13 69.16 27.30 26.59 67.22 28.28 26.86 68.19 27.79 3 0 26.40 -999 ? C2 EDO C 148 >ARG~E 51 24.51 73.03 31.99 21.55 72.99 32.70 23.03 73.01 32.34 2 0 18.17 -999 ? C2 EDO C 148 >SER~E 53 25.81 71.43 22.99 27.95 70.37 23.09 26.88 70.90 23.04 2 0 29.60 -999 ? C2 EDO C 148 >LEU^E 54 21.98 69.60 24.89 22.54 67.50 24.78 22.26 68.55 24.84 3 0 25.15 -999 ? C2 EDO C 148 >ALA^E 55 19.08 72.72 23.26 18.10 72.50 22.17 18.59 72.61 22.72 2 0 22.88 -999 ? O2 EDO A 148 >ALA^E 56 16.99 73.73 26.27 16.31 75.11 26.42 16.65 74.42 26.35 2 0 18.96 -999 ? O2 EDO A 148 >ASN^E 57 13.14 72.31 23.95 13.88 72.87 21.95 13.51 72.59 22.95 2 0 20.89 -999 ? O2 EDO A 148 >VAL^E 58 16.35 68.67 23.74 18.23 67.69 24.27 17.29 68.18 24.00 3 0 22.62 -999 ? O2 EDO F 148 >GLN^E 59 12.69 63.83 22.64 11.16 63.77 21.17 11.93 63.80 21.91 2 0 15.65 -999 ? O2 EDO F 148 >ILE^E 60 17.62 62.14 25.62 19.04 62.43 25.30 18.33 62.28 25.46 3 0 19.99 -999 ? O2 EDO F 148 >TYR^E 61 13.62 58.84 21.44 11.05 59.63 20.60 12.33 59.23 21.02 3 0 12.50 -999 ? O2 EDO F 148 >GLU^E 62 19.55 55.07 25.88 21.31 55.74 26.80 20.43 55.41 26.34 2 0 20.04 -999 ? O2 EDO F 148 >GLY.E 63 16.14 52.37 26.52 15.66 52.93 26.20 15.90 52.65 26.36 1 0 16.12 -999 ? O2 EDO F 148 >GLY.E 64 12.44 52.87 25.82 12.90 53.42 26.17 12.67 53.14 25.99 1 0 13.94 -999 ? O2 EDO F 148 >VAL^E 66 12.35 59.71 26.83 10.55 60.72 25.90 11.45 60.21 26.36 3 0 16.80 -999 ? O2 EDO F 148 >GLU^E 67 15.35 62.42 30.31 16.52 60.72 30.05 15.94 61.57 30.18 2 0 21.65 -999 ? O2 EDO F 148 >ARG.E 68 8.45 65.16 27.73 7.21 62.71 26.37 7.83 63.94 27.05 2 0 17.94 -999 ? O2 EDO F 148 >SER~E 69 14.49 68.83 28.31 13.98 69.32 30.64 14.23 69.07 29.48 2 0 16.13 -999 ? C2 EDO C 148 >LEU~E 70 18.84 70.86 28.62 21.01 71.13 28.70 19.92 71.00 28.66 3 0 20.18 -999 ? C2 EDO C 148 >THR~E 71 17.15 70.10 32.70 16.17 71.73 33.80 16.66 70.92 33.25 2 0 13.94 -999 ? C2 EDO C 148 >GLU~E 72 13.18 66.68 32.19 11.60 65.65 31.21 12.39 66.16 31.70 2 0 16.96 -999 ? C2 EDO C 148 >TYR~E 73 20.32 64.49 29.41 22.60 63.04 28.74 21.46 63.76 29.08 3 0 23.90 -999 ? C2 EDO C 148 >ALA~E 74 21.24 66.77 33.31 21.54 68.25 33.25 21.39 67.51 33.28 2 0 19.40 -999 ? C2 EDO C 148 >ASN~E 75 17.93 65.94 36.79 17.45 65.77 38.86 17.69 65.86 37.82 2 0 15.58 -999 ? C2 EDO C 148 >HIS~E 76 19.23 60.07 37.59 19.34 58.13 38.40 19.29 59.10 38.00 3 0 21.96 -999 ? C2 EDO C 148 >HIS~E 77 19.88 59.83 30.77 20.04 58.68 29.03 19.96 59.25 29.90 3 0 22.56 -999 ? O2 EDO F 148 >MET?E 78 23.65 62.70 32.16 25.02 66.74 31.81 24.33 64.72 31.98 2 0 23.38 -999 ? C2 EDO C 148 >LEU~E 79 25.05 62.25 36.78 25.27 64.24 37.65 25.16 63.24 37.22 3 0 23.20 -999 ? C2 EDO C 148 >ALA~E 80 24.85 58.14 34.81 23.48 57.49 34.79 24.17 57.81 34.80 2 0 26.55 -999 ? C2 EDO C 148 >ASP~E 81 25.50 59.29 30.14 23.60 58.77 29.41 24.55 59.03 29.77 2 0 24.22 -999 ? O2 EDO F 148 >MET?E 82 29.22 60.07 32.34 28.87 64.25 33.07 29.04 62.16 32.71 2 0 26.95 -999 ? C2 EDO C 148 >ALA~E 83 29.80 57.37 34.99 28.79 57.07 36.11 29.30 57.22 35.55 2 0 30.01 -999 ? C2 EDO C 148 >TYR~E 84 27.92 53.45 30.64 27.86 51.39 28.79 27.89 52.42 29.72 3 0 26.32 -999 ? O2 EDO F 148 >LEU~E 85 31.30 57.38 28.99 29.83 57.51 27.31 30.56 57.45 28.15 3 0 28.23 -999 ? O2 EDO F 148 >GLY~E 87 35.63 53.03 32.11 35.26 53.36 31.49 35.45 53.19 31.80 1 0 33.96 -999 ? O2 EDO F 148 >LEU^E 88 33.74 52.88 27.76 32.12 51.45 28.15 32.93 52.16 27.96 3 0 29.39 -999 ? O2 EDO F 148 >THR^E 89 37.06 53.77 25.25 38.80 52.56 25.18 37.93 53.16 25.21 2 0 33.44 -999 ? O2 EDO F 148 >ILE^E 90 33.67 55.85 22.69 32.51 55.07 22.92 33.09 55.46 22.80 3 0 27.59 -999 ? O2 EDO F 148 >THR^E 91 36.20 54.42 18.99 38.00 53.29 18.65 37.10 53.85 18.82 2 0 30.88 -999 ? O2 EDO F 148 >PRO^E 92 35.16 58.07 16.84 34.68 55.87 16.62 34.92 56.97 16.73 3 0 28.09 -999 ? O2 EDO F 148 >LYS^E 93 33.64 53.51 13.21 37.42 50.24 14.82 35.53 51.88 14.01 2 0 29.73 -999 ? O2 EDO F 148 >GLU^E 94 29.64 53.83 10.46 28.93 52.42 9.05 29.29 53.12 9.75 2 0 21.55 -999 ? O2 EDO F 148 >HIS^E 95 30.18 61.01 12.59 29.41 62.65 13.64 29.80 61.83 13.11 3 0 24.57 -999 ? O2 EDO F 148 >GLN^E 96 27.57 58.94 6.98 27.24 57.33 8.35 27.41 58.14 7.66 2 0 20.98 -999 ? O2 EDO F 148 >ILE^E 97 27.30 65.61 9.65 27.46 66.41 10.84 27.38 66.01 10.25 3 0 24.86 -999 ? O2 EDO F 148 >THR^E 98 24.03 65.64 6.30 23.12 64.24 4.99 23.57 64.94 5.65 2 0 21.75 -999 ? O2 EDO F 148 >ILE^E 99 23.99 70.40 6.23 24.73 71.40 6.91 24.36 70.90 6.57 3 0 26.68 -999 ? O2 EDO F 148 >THR^E 100 19.54 70.29 4.75 18.11 68.82 4.07 18.82 69.56 4.41 2 0 22.42 -999 ? O2 EDO F 148 >GLY.E 101 19.04 74.01 5.08 19.53 73.45 5.53 19.28 73.73 5.31 1 0 26.79 -999 ? O2 EDO F 148 >ASP.E 102 18.67 76.08 9.31 19.41 77.83 8.42 19.04 76.95 8.86 2 0 27.24 -999 ? O2 EDO A 148 >ILE^E 103 17.55 70.43 9.60 16.81 70.32 10.85 17.18 70.37 10.22 3 0 21.72 -999 ? O2 EDO F 148 >ALA^E 104 21.75 68.83 10.28 23.08 69.35 10.78 22.41 69.09 10.53 2 0 24.01 -999 ? O2 EDO F 148 >ILE^E 105 20.50 64.18 9.93 19.31 63.92 10.71 19.90 64.05 10.32 3 0 18.02 -999 ? O2 EDO F 148 >SER^E 106 24.37 63.21 12.41 26.19 63.08 13.95 25.28 63.15 13.18 2 0 22.08 -999 ? O2 EDO F 148 >THR^E 107 24.41 59.42 12.26 23.16 59.10 10.49 23.79 59.26 11.37 2 0 17.57 -999 ? O2 EDO F 148 >SER^E 108 27.28 57.55 13.84 27.64 58.74 15.89 27.46 58.14 14.87 2 0 21.56 -999 ? O2 EDO F 148 >ILE^E 109 28.17 52.91 14.03 27.53 51.77 13.50 27.85 52.34 13.76 3 0 20.15 -999 ? O2 EDO F 148 >SER^E 110 31.12 53.59 17.49 31.31 55.99 17.76 31.22 54.79 17.63 2 0 24.58 -999 ? O2 EDO F 148 >HIS^E 111 34.38 48.66 19.09 35.03 46.80 19.82 34.71 47.73 19.45 3 0 27.94 -999 ? O2 EDO F 148 >ALA^E 112 32.60 50.75 23.01 31.26 50.91 23.73 31.93 50.83 23.37 2 0 25.91 -999 ? O2 EDO F 148 >GLN^E 113 36.33 47.99 22.82 38.25 47.74 21.94 37.29 47.86 22.38 2 0 31.99 -999 ? O2 EDO F 148 >GLY^E 114 35.92 48.38 28.59 35.30 47.86 28.40 35.61 48.12 28.50 1 0 32.38 -999 ? O2 EDO F 148 >TYR^E 116 29.19 50.01 33.75 27.39 51.54 35.21 28.29 50.78 34.48 3 0 29.84 -999 ? O2 EDO F 148 >LYS.E 117 30.18 47.27 37.20 26.09 48.45 40.02 28.14 47.86 38.61 2 0 -28.37 -999 ? O2 EDO C 151s >GLY.E 118 32.71 44.47 36.74 32.21 44.69 36.18 32.46 44.58 36.46 1 0 35.17 -999 ? O2 EDO F 148 >SER^E 120 33.08 43.40 30.14 34.65 42.56 28.49 33.87 42.98 29.31 2 0 32.24 -999 ? O2 EDO F 148 >ILE^E 121 31.35 47.15 27.85 30.37 48.12 28.12 30.86 47.63 27.99 3 0 27.83 -999 ? O2 EDO F 148 >ASP^E 122 33.25 43.87 23.69 34.22 43.64 21.81 33.73 43.75 22.75 2 0 28.88 -999 ? O2 EDO F 148 >SER^E 123 29.74 46.48 21.52 28.41 47.59 23.24 29.07 47.04 22.38 2 0 23.37 -999 ? O2 EDO F 148 >MET?E 124 28.61 48.78 18.76 31.06 48.63 16.46 29.83 48.71 17.61 2 0 23.69 -999 ? O2 EDO F 148 >THR^E 125 26.69 51.86 19.87 27.93 52.63 21.47 27.31 52.24 20.67 2 0 22.01 -999 ? O2 EDO F 148 >MET?E 126 24.43 53.83 17.48 22.28 50.75 15.55 23.35 52.29 16.51 2 0 14.77 -999 ? O2 EDO F 148 >GLU^E 127 24.29 59.68 18.52 25.87 60.82 19.23 25.08 60.25 18.88 2 0 21.59 -999 ? O2 EDO F 148 >THR^E 128 21.20 59.69 15.55 19.64 59.07 14.19 20.42 59.38 14.87 2 0 14.44 -999 ? O2 EDO F 148 >LEU^E 129 22.64 64.07 16.79 23.89 63.59 18.47 23.27 63.83 17.63 3 0 20.71 -999 ? O2 EDO F 148 >VAL^E 130 19.19 66.25 14.97 17.11 66.15 14.35 18.15 66.20 14.66 3 0 18.52 -999 ? O2 EDO F 148 >LEU^E 131 22.29 69.84 14.88 23.97 68.54 15.32 23.13 69.19 15.10 3 0 23.95 -999 ? O2 EDO F 148 >ILE^E 132 17.97 73.57 14.92 17.04 73.67 15.93 17.51 73.62 15.42 3 0 24.49 -999 ? O2 EDO A 148 >LYS^E 133 21.14 76.20 13.08 25.24 78.27 8.91 23.19 77.23 10.99 2 0 27.31 -999 ? O1 EDO B 150 >GLN.E 134 20.08 77.58 17.62 20.81 77.82 19.58 20.44 77.70 18.60 2 0 21.37 -999 ? O2 EDO A 148 >ALA.E 135 19.16 82.62 15.04 18.20 83.43 15.89 18.68 83.03 15.46 2 0 18.66 -999 ? O2 EDO A 148 >ASP.E 136 23.22 83.08 17.62 23.25 81.10 18.38 23.23 82.09 18.00 2 0 20.77 -999 ? O1 EDO B 150 >GLY.E 137 24.09 80.87 13.44 24.04 80.68 14.22 24.07 80.78 13.83 1 0 22.73 -999 ? O1 EDO B 150 >ARG.E 138 27.16 80.20 18.74 28.98 82.41 19.90 28.07 81.31 19.32 2 0 20.36 -999 ? O1 EDO B 150 >TRP^E 139 26.15 74.61 13.00 23.19 73.24 10.81 24.67 73.92 11.90 3 0 28.53 -999 ? O2 EDO F 148 >LYS^E 140 22.48 72.95 18.83 22.72 76.10 23.94 22.60 74.52 21.39 2 0 22.46 -999 ? O2 EDO A 148 >ILE^E 141 22.18 68.27 20.02 23.04 67.18 20.06 22.61 67.72 20.04 3 0 23.52 -999 ? O2 EDO F 148 >THR^E 142 17.58 69.04 19.51 16.91 70.28 17.88 17.25 69.66 18.70 2 0 21.95 -999 ? O2 EDO F 148 >HIS^E 143 15.63 63.37 18.40 14.90 61.41 18.59 15.26 62.39 18.49 3 0 14.79 -999 ? O2 EDO F 148 >VAL^E 144 19.30 62.30 20.49 20.88 62.55 21.98 20.09 62.43 21.24 3 0 18.82 -999 ? O2 EDO F 148 >HIS^E 145 16.86 56.96 18.71 15.60 55.28 18.72 16.23 56.12 18.72 3 0 11.53 -999 ? O2 EDO F 148 >TRP^E 146 23.25 58.04 21.62 23.23 60.28 24.87 23.24 59.16 23.25 3 0 20.38 -999 ? O2 EDO F 148 >SER^E 147 20.94 52.40 21.04 20.36 51.87 18.75 20.65 52.13 19.89 2 0 13.95 -999 ? O2 EDO F 148 >ASP.F 28 -2.59 65.72 10.18 -3.88 65.25 8.58 -3.23 65.48 9.38 2 0 18.35 -999 ? O1 EDO F 148 >SER~F 29 1.00 66.59 6.99 3.02 66.04 8.24 2.01 66.32 7.62 2 0 16.45 -999 ? O2 EDO F 148 >ALA~F 30 2.27 64.85 3.84 2.79 65.54 2.55 2.53 65.20 3.19 2 0 18.51 -999 ? O2 EDO F 148 >ALA~F 31 5.34 63.80 5.77 6.41 64.72 6.38 5.88 64.26 6.07 2 0 15.24 -999 ? O2 EDO F 148 >GLY~F 32 3.14 62.40 8.56 3.11 62.26 7.77 3.13 62.33 8.16 1 0 13.04 -999 ? O2 EDO F 148 >ASN~F 33 0.34 61.10 4.84 -1.27 62.39 5.40 -0.47 61.74 5.12 2 0 16.01 -999 ? O1 EDO F 148 >VAL~F 34 4.17 58.75 4.66 5.64 59.17 3.15 4.91 58.96 3.91 3 0 12.31 -999 ? O2 EDO F 148 >VAL~F 35 5.17 57.84 8.26 6.17 58.81 9.94 5.67 58.33 9.10 3 0 8.51 -999 ? O2 EDO F 148 >LYS~F 36 1.69 56.38 8.97 -1.71 61.28 9.97 -0.01 58.83 9.47 2 0 13.63 -999 ? O1 EDO F 148 >GLN~F 37 2.38 54.74 3.15 2.64 56.14 1.61 2.51 55.44 2.38 2 0 13.34 -999 ? O1 EDO F 148 >PHE~F 38 7.57 53.25 7.02 9.94 51.97 7.76 8.76 52.61 7.39 3 0 5.76 -999 ? O2 EDO F 148 >HIS~F 39 4.53 53.52 11.58 5.79 54.87 12.57 5.16 54.19 12.07 3 0 -4.21 -999 ? O2 EDO F 148s >ALA~F 40 0.83 50.31 8.31 -0.29 51.10 7.62 0.27 50.70 7.96 2 0 7.80 -999 ? O1 EDO F 148 >ALA~F 41 2.59 48.72 5.36 3.30 49.48 4.21 2.95 49.10 4.79 2 0 9.12 -999 ? O1 EDO F 148 >LEU~F 42 6.17 47.72 8.55 8.25 48.06 8.23 7.21 47.89 8.39 3 0 -4.39 -999 ? C2 EDO F 148s >GLN~F 43 2.69 47.34 12.03 1.75 48.97 13.08 2.22 48.15 12.55 2 0 -3.46 -999 ? O1 EDO F 148s >MET?F 44 0.26 44.54 7.05 -2.65 47.59 6.36 -1.19 46.07 6.71 2 0 10.54 -999 ? O1 EDO F 148 >GLY~F 45 3.11 43.08 4.97 2.65 43.69 4.74 2.88 43.39 4.86 1 0 10.72 -999 ? C1 EDO F 148 >ASN~F 46 1.61 46.54 2.02 1.20 47.31 0.10 1.41 46.92 1.06 2 0 13.85 -999 ? O1 EDO F 148 >GLU~F 47 6.93 42.97 0.75 7.65 41.29 -0.28 7.29 42.13 0.24 2 0 15.20 -999 ? C2 EDO F 148 >ALA~F 48 5.12 47.74 -2.36 3.88 47.59 -3.32 4.50 47.67 -2.84 2 0 16.23 -999 ? C2 EDO F 148 >ILE~F 49 2.91 50.69 0.86 1.60 51.33 1.14 2.26 51.01 1.00 3 0 12.52 -999 ? O1 EDO F 148 >VAL~F 50 7.28 49.92 2.24 8.02 48.55 3.75 7.65 49.24 2.99 3 0 9.43 -999 ? C2 EDO F 148 >ARG~F 51 10.18 47.18 -2.98 12.67 45.37 -3.07 11.43 46.27 -3.02 2 0 16.91 -999 ? C2 EDO F 148 >GLN~F 52 5.41 54.62 -2.63 3.32 54.26 -2.97 4.37 54.44 -2.80 2 0 16.54 -999 ? C2 EDO F 148 >SER~F 53 8.05 55.10 1.48 6.02 54.25 2.62 7.04 54.67 2.05 2 0 10.86 -999 ? O2 EDO F 148 >LEU^F 54 12.32 53.15 2.07 12.16 52.22 4.03 12.24 52.68 3.05 3 0 10.89 -999 ? O2 EDO F 148 >ALA^F 55 14.41 56.40 -0.37 15.27 57.62 0.07 14.84 57.01 -0.15 2 0 16.23 -999 ? O2 EDO F 148 >ALA^F 56 16.64 54.29 -2.65 16.98 54.63 -4.11 16.81 54.46 -3.38 2 0 19.63 -999 ? O2 EDO F 148 >ASN^F 57 20.53 56.42 -0.84 19.70 58.40 -0.59 20.12 57.41 -0.71 2 0 19.43 -999 ? O2 EDO F 148 >VAL^F 58 17.84 54.87 2.92 16.19 53.67 3.83 17.01 54.27 3.38 3 0 13.63 -999 ? O2 EDO F 148 >GLN^F 59 21.93 54.71 7.45 23.33 56.19 8.00 22.63 55.45 7.72 2 0 17.11 -999 ? O2 EDO F 148 >ILE^F 60 17.79 50.67 8.07 16.32 50.27 8.01 17.05 50.47 8.04 3 0 10.46 -999 ? O2 EDO F 148 >TYR^F 61 21.67 53.60 12.47 23.96 55.01 11.80 22.81 54.31 12.13 3 0 15.43 -999 ? O2 EDO F 148 >GLU^F 62 16.79 47.46 14.99 15.04 46.50 14.33 15.92 46.98 14.66 2 0 8.53 -999 ? C2 EDO F 148 >GLY.F 63 20.56 46.54 16.91 20.94 46.99 16.42 20.75 46.77 16.66 1 0 14.14 -999 ? O2 EDO F 148 >GLY.F 64 24.14 47.43 16.10 23.61 47.34 15.52 23.87 47.39 15.81 1 0 17.07 -999 ? O2 EDO F 148 >VAL^F 66 23.22 49.24 9.52 24.74 50.62 8.77 23.98 49.93 9.15 3 0 16.66 -999 ? O2 EDO F 148 >GLU^F 67 20.30 46.64 5.79 19.51 45.82 7.50 19.90 46.23 6.65 2 0 13.66 -999 ? C2 EDO F 148 >ARG.F 68 26.45 50.58 4.20 27.58 50.77 7.05 27.01 50.67 5.63 2 0 20.64 -999 ? O2 EDO F 148 >SER~F 69 20.17 51.07 0.77 20.89 49.16 -0.59 20.53 50.12 0.09 2 0 18.77 -999 ? C2 EDO F 148 >LEU~F 70 15.63 50.84 -0.73 13.46 50.48 -0.63 14.55 50.66 -0.68 3 0 14.96 -999 ? C2 EDO F 148 >THR~F 71 17.88 47.06 -1.75 18.69 46.66 -3.79 18.28 46.86 -2.77 2 0 19.99 -999 ? C2 EDO F 148 >GLU~F 72 21.87 45.89 2.89 23.50 46.94 3.77 22.68 46.41 3.33 2 0 18.51 -999 ? C2 EDO F 148 >TYR~F 73 15.20 47.53 4.84 13.07 47.15 6.59 14.14 47.34 5.72 3 0 9.80 -999 ? C2 EDO F 148 >ALA~F 74 14.41 44.83 1.25 13.94 45.43 -0.11 14.17 45.13 0.57 2 0 14.76 -999 ? C2 EDO F 148 >ASN~F 75 17.88 41.68 -0.04 17.85 42.13 -2.14 17.86 41.90 -1.09 2 0 19.46 -999 ? C2 EDO F 148 >HIS~F 77 16.33 44.59 8.67 15.92 45.56 10.50 16.12 45.07 9.59 3 0 10.29 -999 ? C2 EDO F 148 >MET?F 78 12.27 43.75 5.59 10.22 45.55 2.22 11.24 44.65 3.91 2 0 11.34 -999 ? C2 EDO F 148 >LEU~F 79 10.97 39.25 4.47 10.22 39.20 2.47 10.60 39.22 3.47 3 0 14.11 -999 ? C2 EDO F 148 >ALA~F 80 12.02 39.47 8.86 13.49 39.52 9.22 12.75 39.49 9.04 2 0 12.27 -999 ? C2 EDO F 148 >ASP~F 81 10.88 44.18 9.74 12.81 44.85 10.36 11.85 44.51 10.05 2 0 7.56 -999 ? C2 EDO F 148 >MET?F 82 7.09 41.95 8.77 6.85 42.84 4.61 6.97 42.39 6.69 2 0 10.37 -999 ? C2 EDO F 148 >ALA~F 83 7.16 38.44 10.30 8.23 37.38 10.00 7.70 37.91 10.15 2 0 12.33 -999 ? C1 EDO F 148 >TYR~F 84 9.60 41.31 15.18 9.87 42.40 17.69 9.74 41.85 16.43 3 0 8.64 -999 ? C1 EDO F 148 >LEU~F 85 5.15 43.60 12.83 6.31 45.43 13.02 5.73 44.51 12.92 3 0 4.63 -999 ? C1 EDO F 148 >GLY~F 87 2.07 38.51 16.14 2.41 39.24 16.07 2.24 38.88 16.10 1 0 11.73 -999 ? C1 EDO F 148 >LEU^F 88 3.67 42.64 17.70 5.60 41.97 18.51 4.64 42.31 18.10 3 0 8.49 -999 ? C1 EDO F 148 >THR^F 89 -0.04 44.69 18.57 -2.00 44.62 19.42 -1.02 44.65 19.00 2 0 10.83 -999 ? O1 EDO F 148 >ILE^F 90 2.50 48.30 16.87 3.79 48.08 17.34 3.14 48.19 17.10 3 0 4.72 -999 ? O1 EDO F 148 >THR^F 91 -0.08 50.82 20.05 -1.52 50.37 21.60 -0.80 50.60 20.83 2 0 10.73 -999 ? O1 EDO F 148 >PRO^F 92 -0.20 54.17 17.31 0.68 53.76 19.32 0.24 53.97 18.31 3 0 8.16 -999 ? O1 EDO F 148 >LYS^F 93 1.94 56.30 22.58 -0.56 52.71 25.69 0.69 54.50 24.14 2 0 14.04 -999 ? O1 EDO F 148 >GLU^F 94 5.52 59.60 22.89 6.45 60.81 24.28 5.98 60.20 23.58 2 0 15.16 -999 ? O2 EDO F 148 >HIS^F 95 4.22 60.31 15.63 4.85 60.03 13.64 4.53 60.17 14.63 3 0 9.91 -999 ? O2 EDO F 148 >ILE^F 97 6.06 64.92 12.25 5.96 63.83 11.18 6.01 64.38 11.71 3 0 13.57 -999 ? O2 EDO F 148 >THR^F 98 8.75 68.65 12.60 9.72 69.77 14.14 9.23 69.21 13.37 2 0 18.94 -999 ? O2 EDO F 148 >ILE^F 99 7.53 69.89 8.14 6.64 69.28 7.18 7.09 69.58 7.66 3 0 19.33 -999 ? O2 EDO F 148 >THR^F 100 11.46 72.48 8.07 12.75 73.18 9.71 12.10 72.83 8.89 2 0 22.98 -999 ? O2 EDO F 148 >GLY.F 101 11.53 73.10 4.37 11.29 72.39 4.76 11.41 72.75 4.57 1 0 23.98 -999 ? O2 EDO F 148 >ASP.F 102 13.64 69.99 1.43 13.12 71.18 -0.19 13.38 70.59 0.62 2 0 24.63 -999 ? O2 EDO F 148 >ILE^F 103 14.79 68.04 6.31 15.77 67.99 7.36 15.28 68.01 6.83 3 0 19.57 -999 ? O2 EDO F 148 >ALA^F 104 11.01 66.35 8.18 9.72 65.79 7.63 10.37 66.07 7.91 2 0 15.83 -999 ? O2 EDO F 148 >ILE^F 105 12.91 65.34 12.43 14.28 64.84 12.26 13.59 65.09 12.35 3 0 15.29 -999 ? O2 EDO F 148 >SER^F 106 9.48 62.10 12.99 7.78 60.34 12.77 8.64 61.22 12.88 2 0 9.37 -999 ? O2 EDO F 148 >THR^F 107 10.04 60.81 16.53 11.05 62.49 17.39 10.54 61.65 16.96 2 0 12.82 -999 ? O2 EDO F 148 >SER^F 108 7.70 58.24 17.95 7.28 56.85 16.02 7.49 57.54 16.99 2 0 6.71 -999 ? O2 EDO F 148 >ILE^F 109 7.46 56.40 22.19 8.17 56.64 23.41 7.82 56.52 22.80 3 0 11.42 -999 ? O2 EDO F 148 >SER^F 110 4.86 52.90 20.63 4.44 53.41 18.31 4.65 53.15 19.47 2 0 6.27 -999 ? O1 EDO F 148 >HIS^F 111 2.82 49.01 24.82 2.88 47.39 26.14 2.85 48.20 25.48 3 0 12.65 -999 ? O1 EDO F 148 >ALA^F 112 4.60 46.50 21.36 5.93 46.23 20.64 5.27 46.37 21.00 2 0 7.91 -999 ? C1 EDO F 148 >GLN^F 113 1.47 45.06 24.46 -0.47 45.32 25.37 0.50 45.19 24.92 2 0 14.18 -999 ? O1 EDO F 148 >GLY^F 114 2.56 39.87 21.78 3.26 39.99 22.22 2.91 39.93 22.00 1 0 13.08 -999 ? C1 EDO F 148 >TYR^F 116 8.96 36.89 16.42 10.25 36.14 14.06 9.61 36.51 15.24 3 0 13.17 -999 ? C1 EDO F 148 >LYS.F 117 9.29 32.73 18.23 11.13 30.57 13.91 10.21 31.65 16.07 2 0 19.17 -999 ? C1 EDO F 148 >GLY.F 118 8.04 31.75 21.69 8.31 32.48 21.55 8.18 32.11 21.62 1 0 19.36 -999 ? C1 EDO F 148 >LYS^F 119 9.30 34.91 23.40 13.73 39.56 23.30 11.51 37.23 23.35 2 0 15.73 -999 ? C1 EDO F 148 >SER^F 120 6.78 37.13 25.11 5.54 35.79 26.74 6.16 36.46 25.93 2 0 18.94 -999 ? C1 EDO F 148 >ILE^F 121 7.20 41.02 22.48 7.86 41.32 21.30 7.53 41.17 21.89 3 0 11.77 -999 ? C1 EDO F 148 >ASP^F 122 5.42 43.23 27.38 4.02 44.61 28.15 4.72 43.92 27.77 2 0 15.69 -999 ? C1 EDO F 148 >SER^F 123 8.05 46.81 25.40 9.34 46.08 23.47 8.70 46.45 24.43 2 0 11.07 -999 ? C1 EDO F 148 >MET?F 124 8.20 50.43 24.38 5.67 52.06 25.81 6.93 51.25 25.09 2 0 12.86 -999 ? O1 EDO F 148 >THR^F 125 9.71 50.80 20.94 8.35 49.67 19.78 9.03 50.24 20.36 2 0 6.86 -999 ? C1 EDO F 148 >MET?F 126 11.33 53.98 19.62 13.48 55.06 23.11 12.41 54.52 21.37 2 0 12.46 -999 ? O2 EDO F 148 >GLU^F 127 10.79 55.06 13.78 8.99 54.69 12.68 9.89 54.87 13.23 2 0 -3.92 -999 ? O2 EDO F 148s >THR^F 128 13.49 58.31 14.66 15.01 59.58 15.55 14.25 58.94 15.11 2 0 11.58 -999 ? O2 EDO F 148 >LEU^F 129 11.55 58.51 10.31 10.61 56.59 10.34 11.08 57.55 10.32 3 0 7.78 -999 ? O2 EDO F 148 >VAL^F 130 14.29 61.55 8.63 16.30 62.47 8.70 15.29 62.01 8.67 3 0 14.00 -999 ? O2 EDO F 148 >LEU^F 131 10.69 62.29 5.59 9.25 61.16 6.87 9.97 61.72 6.23 3 0 12.81 -999 ? O2 EDO F 148 >ILE^F 132 14.65 64.10 1.85 15.53 65.28 2.19 15.09 64.69 2.02 3 0 18.94 -999 ? O2 EDO F 148 >LYS^F 133 10.95 66.06 0.03 7.86 71.15 0.59 9.41 68.60 0.31 2 0 23.60 -999 ? O2 EDO F 148 >GLN.F 134 11.56 62.50 -2.89 13.63 62.27 -2.47 12.59 62.38 -2.68 2 0 19.89 -999 ? O2 EDO F 148 >ALA.F 135 11.67 67.04 -6.67 12.52 66.74 -7.91 12.10 66.89 -7.29 2 0 26.48 -999 ? O2 EDO F 148 >ASP.F 136 7.52 64.89 -8.03 7.78 63.11 -6.85 7.65 64.00 -7.44 2 0 23.12 -999 ? O2 EDO F 148 >GLY.F 137 6.87 66.91 -3.74 7.17 66.19 -3.89 7.02 66.55 -3.82 1 0 23.01 -999 ? O2 EDO F 148 >ARG.F 138 6.87 59.54 -3.24 5.18 57.63 -4.91 6.02 58.58 -4.07 2 0 19.12 -999 ? O2 EDO F 148 >TRP^F 139 6.17 65.08 2.15 9.09 67.14 3.77 7.63 66.11 2.96 3 0 18.07 -999 ? O2 EDO F 148 >LYS^F 140 10.66 59.71 1.28 10.39 56.20 -3.41 10.53 57.96 -1.06 2 0 17.26 -999 ? O2 EDO F 148 >ILE^F 141 11.79 57.04 5.23 11.14 56.43 6.25 11.46 56.74 5.74 3 0 9.86 -999 ? O2 EDO F 148 >THR^F 142 16.15 58.59 4.18 16.40 60.66 3.62 16.28 59.62 3.90 2 0 15.92 -999 ? O2 EDO F 148 >HIS^F 143 18.68 57.94 9.64 19.69 57.09 11.28 19.18 57.52 10.46 3 0 13.38 -999 ? O2 EDO F 148 >VAL^F 144 15.56 55.07 10.22 14.07 53.65 9.55 14.81 54.36 9.88 3 0 8.36 -999 ? O2 EDO F 148 >HIS^F 145 18.37 55.12 15.60 19.81 54.60 17.04 19.09 54.86 16.32 3 0 12.48 -999 ? O2 EDO F 148 >TRP^F 146 12.22 51.71 13.99 12.33 49.67 10.63 12.27 50.69 12.31 3 0 4.55 -999 ? O2 EDO F 148 >SER^F 147 15.29 50.57 19.23 15.60 52.65 20.42 15.44 51.61 19.83 2 0 11.05 -999 ? O2 EDO F 148