REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-MAY-05 1ZSO COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; SOURCE 3 ORGANISM_COMMON: MALARIA PARASITE P. FALCIPARUM; SOURCE 4 ORGANISM_TAXID: 5833; SOURCE 5 GENE: MAL13P1.257; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET3A AUTHOR M.A.HOLMES,E.A.MERRITT,STRUCTURAL GENOMICS OF PATHOGENIC PROTOZOA AUTHOR 2 CONSORTIUM (SGPP) HET MSE A 1 8 HET MSE A 62 8 HET MSE A 144 8 HET MSE B 1 8 HET MSE B 62 8 HET MSE B 144 8 >MET?A 1 24.34 53.26 85.64 22.96 50.65 85.42 23.65 51.96 85.53 2 0 1000.00 -999 ? >ASN.A 3 26.26 54.26 77.88 24.82 55.84 78.13 25.54 55.05 78.00 2 0 1000.00 -999 ? >THR^A 4 27.43 50.13 76.83 26.84 48.08 76.88 27.13 49.11 76.86 2 0 1000.00 -999 ? >VAL^A 5 29.52 51.49 73.95 30.60 53.34 74.38 30.06 52.41 74.16 3 0 1000.00 -999 ? >VAL^A 6 30.41 50.08 70.53 29.24 49.05 68.96 29.83 49.56 69.74 3 0 1000.00 -999 ? >ARG^A 7 35.77 52.25 72.75 34.35 51.64 75.41 35.06 51.95 74.08 2 0 1000.00 -999 ? >ILE^A 8 34.50 50.97 64.95 33.26 51.50 64.36 33.88 51.23 64.65 3 0 1000.00 -999 ? >LYS^A 9 38.73 51.45 64.37 44.55 50.50 66.66 41.64 50.97 65.51 2 0 1000.00 -999 ? >ALA^A 10 39.62 51.30 60.64 38.39 51.24 59.81 39.00 51.27 60.23 2 0 1000.00 -999 ? >GLU^A 11 43.98 50.63 58.49 45.27 49.01 57.86 44.62 49.82 58.18 2 0 1000.00 -999 ? >LEU^A 12 39.74 55.99 56.20 38.18 56.00 57.77 38.96 55.99 56.98 3 0 1000.00 -999 ? >GLU^A 13 42.62 55.30 50.02 43.28 53.95 48.54 42.95 54.63 49.28 2 0 1000.00 -999 ? >ASN.A 14 39.91 58.81 49.21 41.91 58.90 48.50 40.91 58.86 48.85 2 0 1000.00 -999 ? >VAL^A 15 36.90 58.72 53.17 36.06 56.91 54.09 36.48 57.82 53.63 3 0 1000.00 -999 ? >LYS^A 16 35.51 61.88 54.73 32.83 66.49 51.92 34.17 64.19 53.33 2 0 1000.00 -999 ? >ARG^A 17 30.01 62.09 57.31 27.25 62.95 56.23 28.63 62.52 56.77 2 0 1000.00 -999 ? >LEU^A 18 32.71 55.31 58.11 32.21 53.16 58.29 32.46 54.24 58.20 3 0 1000.00 -999 ? >PHE^A 19 27.38 58.79 57.87 26.29 59.80 55.49 26.84 59.29 56.68 3 0 1000.00 -999 ? >CYH.A 20 24.92 55.29 59.41 25.25 53.84 61.80 25.08 54.56 60.61 2 0 1000.00 -999 ? >ASP.A 21 20.83 56.96 58.30 20.03 55.40 57.01 20.43 56.18 57.66 2 0 1000.00 -999 ? >ASP.A 22 16.66 56.15 60.76 16.37 57.92 61.86 16.52 57.03 61.31 2 0 1000.00 -999 ? >GLU.A 23 16.30 53.01 56.92 15.78 52.47 54.90 16.04 52.74 55.91 2 0 1000.00 -999 ? >TYR.A 24 23.35 50.70 61.19 25.44 48.90 61.70 24.39 49.80 61.44 3 0 1000.00 -999 ? >LEU.A 25 20.31 46.13 60.72 19.07 44.38 61.04 19.69 45.26 60.88 3 0 1000.00 -999 ? >TRP^A 26 21.07 49.88 65.72 24.80 51.11 65.92 22.93 50.49 65.82 3 0 1000.00 -999 ? >ILE^A 27 23.61 42.45 64.22 23.31 41.54 63.09 23.46 42.00 63.65 3 0 1000.00 -999 ? >PHE^A 28 24.48 44.05 69.84 25.25 46.73 69.67 24.87 45.39 69.75 3 0 1000.00 -999 ? >ASN^A 29 26.03 37.55 70.79 26.29 36.61 68.95 26.16 37.08 69.87 2 0 1000.00 -999 ? >ILE^A 30 22.42 40.13 74.30 21.14 40.60 73.72 21.78 40.36 74.01 3 0 1000.00 -999 ? >ARG^A 31 26.29 36.07 79.79 29.15 37.22 79.62 27.72 36.65 79.70 2 0 1000.00 -999 ? >ASP^A 32 20.64 36.75 81.35 19.39 37.12 82.99 20.01 36.94 82.17 2 0 1000.00 -999 ? >SER.A 33 22.99 40.29 83.30 21.35 42.10 83.82 22.17 41.19 83.56 2 0 1000.00 -999 ? >THR.A 34 21.80 37.93 86.08 19.76 38.65 86.32 20.78 38.29 86.20 2 0 1000.00 -999 ? >SER.A 35 22.29 34.40 84.64 20.54 33.83 83.05 21.41 34.11 83.85 2 0 1000.00 -999 ? >SER.A 36 24.11 32.26 82.10 23.35 30.00 82.51 23.73 31.13 82.31 2 0 1000.00 -999 ? >LEU.A 37 19.88 33.08 79.80 18.31 31.75 80.43 19.10 32.42 80.11 3 0 1000.00 -999 ? >THR^A 38 22.28 34.17 76.15 24.18 33.13 75.84 23.23 33.65 76.00 2 0 1000.00 -999 ? >ARG^A 39 17.45 35.04 72.06 15.47 33.70 70.14 16.46 34.37 71.10 2 0 1000.00 -999 ? >ASP^A 40 23.30 34.18 69.01 24.70 33.27 70.32 24.00 33.73 69.66 2 0 1000.00 -999 ? >ASN^A 41 21.85 36.44 65.51 21.72 37.20 63.49 21.79 36.82 64.50 2 0 1000.00 -999 ? >ILE^A 42 19.06 40.47 69.45 19.50 40.92 70.53 19.28 40.69 69.99 3 0 1000.00 -999 ? >GLN^A 43 19.05 41.02 63.73 18.44 39.96 62.00 18.75 40.49 62.87 2 0 1000.00 -999 ? >PHE^A 44 17.91 46.91 68.27 20.12 47.78 69.70 19.01 47.35 68.99 3 0 1000.00 -999 ? >ARG.A 45 15.53 49.53 61.25 15.84 46.77 60.03 15.69 48.15 60.64 2 0 1000.00 -999 ? >LYS.A 46 17.26 52.84 66.85 21.07 57.23 64.39 19.17 55.04 65.62 2 0 1000.00 -999 ? >THR.A 47 13.79 53.82 65.70 13.98 54.15 63.56 13.88 53.98 64.63 2 0 1000.00 -999 ? >ASP.A 48 12.66 49.24 67.18 13.23 48.30 65.33 12.94 48.77 66.25 2 0 1000.00 -999 ? >ILE.A 49 8.27 52.43 69.10 7.62 53.65 69.03 7.94 53.04 69.07 3 0 1000.00 -999 ? >LEU^A 50 9.44 47.54 72.29 10.27 46.31 70.69 9.85 46.93 71.49 3 0 1000.00 -999 ? >GLU^A 51 4.39 50.76 73.99 4.79 52.80 74.56 4.59 51.78 74.27 2 0 1000.00 -999 ? >ILE.A 52 9.29 49.56 78.95 10.64 49.73 79.28 9.96 49.65 79.12 3 0 1000.00 -999 ? >PRO.A 53 6.15 45.52 80.18 6.18 47.69 80.55 6.17 46.61 80.37 3 0 1000.00 -999 ? >ASN.A 54 6.32 48.86 85.24 4.90 47.50 85.96 5.61 48.18 85.60 2 0 1000.00 -999 ? >SER.A 55 7.12 52.77 82.39 9.21 53.27 81.31 8.17 53.02 81.85 2 0 1000.00 -999 ? >ARG.A 56 7.77 58.88 81.17 6.61 61.06 79.30 7.19 59.97 80.24 2 0 1000.00 -999 ? >GLY.A 57 9.53 54.70 78.18 8.88 54.22 78.15 9.21 54.46 78.16 1 0 1000.00 -999 ? >THR^A 58 9.99 52.66 75.06 9.00 53.91 73.61 9.50 53.28 74.33 2 0 1000.00 -999 ? >ALA^A 59 12.85 50.39 74.10 12.87 49.15 74.93 12.86 49.77 74.51 2 0 1000.00 -999 ? >ASN.A 60 15.74 49.88 70.21 15.85 51.97 70.16 15.80 50.93 70.19 2 0 1000.00 -999 ? >PHE^A 61 16.28 43.80 71.76 16.38 41.02 72.07 16.33 42.41 71.92 3 0 1000.00 -999 ? >MET?A 62 13.41 43.74 74.72 9.92 45.69 76.32 11.67 44.72 75.52 2 0 1000.00 -999 ? >ILE^A 63 14.75 39.61 75.68 15.85 38.69 75.98 15.30 39.15 75.83 3 0 1000.00 -999 ? >LYS.A 64 11.71 38.36 78.82 7.81 36.08 81.88 9.76 37.22 80.35 2 0 1000.00 -999 ? >TRP.A 65 17.00 38.47 80.36 19.09 37.03 77.37 18.05 37.75 78.86 3 0 1000.00 -999 ? >THR.A 66 12.43 33.55 81.98 13.44 33.84 83.89 12.93 33.70 82.94 2 0 1000.00 -999 ? >GLU.A 67 7.74 31.11 84.15 6.30 29.48 83.89 7.02 30.30 84.02 2 0 1000.00 -999 ? >TYR.A 68 10.44 36.82 87.71 10.00 38.53 89.91 10.22 37.68 88.81 3 0 1000.00 -999 ? >PRO.A 69 6.50 38.58 87.17 7.62 38.18 85.29 7.06 38.38 86.23 3 0 1000.00 -999 ? >LYS.A 70 10.30 41.02 84.13 15.63 41.06 87.53 12.96 41.04 85.83 2 0 1000.00 -999 ? >TYR.A 71 9.24 42.52 79.68 6.97 40.96 79.05 8.11 41.74 79.36 3 0 1000.00 -999 ? >SER^A 72 15.07 43.47 79.98 15.85 41.56 81.20 15.46 42.51 80.59 2 0 1000.00 -999 ? >THR^A 73 15.88 46.15 77.43 14.53 47.54 78.55 15.21 46.84 77.99 2 0 1000.00 -999 ? >ILE^A 74 18.97 47.10 73.93 20.09 46.41 73.41 19.53 46.75 73.67 3 0 1000.00 -999 ? >ASN^A 75 17.16 52.44 74.82 15.11 52.58 74.64 16.13 52.51 74.73 2 0 1000.00 -999 ? >PHE^A 76 20.72 54.64 69.41 22.44 56.48 68.15 21.58 55.56 68.78 3 0 1000.00 -999 ? >VAL^A 77 21.42 56.51 73.29 22.20 56.56 75.34 21.81 56.53 74.32 3 0 1000.00 -999 ? >ASN.A 78 21.02 60.67 70.78 19.12 59.72 70.46 20.07 60.19 70.62 2 0 1000.00 -999 ? >THR.A 79 25.52 61.11 72.06 26.43 59.17 72.59 25.98 60.14 72.32 2 0 1000.00 -999 ? >LYS.A 80 27.83 63.65 70.52 31.61 64.54 74.60 29.72 64.09 72.56 2 0 1000.00 -999 ? >ASN.A 81 30.22 63.20 66.54 30.70 62.96 64.43 30.46 63.08 65.49 2 0 1000.00 -999 ? >SER.A 82 27.41 59.33 67.33 25.05 58.75 67.79 26.23 59.04 67.56 2 0 1000.00 -999 ? >CYH.A 83 27.46 56.89 64.43 25.16 55.75 65.32 26.31 56.32 64.87 2 0 1000.00 -999 ? >SER^A 84 30.12 58.74 62.51 30.36 60.75 61.15 30.24 59.75 61.83 2 0 1000.00 -999 ? >TYR^A 85 35.47 55.91 62.32 38.10 55.04 62.84 36.79 55.48 62.58 3 0 1000.00 -999 ? >GLU^A 86 34.20 61.93 61.70 32.76 63.30 61.04 33.48 62.62 61.37 2 0 1000.00 -999 ? >GLU.A 87 40.44 62.16 56.68 40.60 63.53 55.06 40.52 62.85 55.87 2 0 1000.00 -999 ? >VAL~A 88 40.64 62.99 61.44 39.88 64.36 62.97 40.26 63.68 62.20 3 0 1000.00 -999 ? >ASN~A 89 39.31 59.57 64.48 38.92 61.36 65.56 39.11 60.46 65.02 2 0 1000.00 -999 ? >ASN~A 90 42.57 57.91 59.63 43.08 56.39 58.24 42.83 57.15 58.93 2 0 1000.00 -999 ? >ASN.A 91 44.75 54.32 61.86 44.99 53.47 59.93 44.87 53.90 60.89 2 0 1000.00 -999 ? >GLU.A 92 43.30 57.60 65.94 42.92 59.72 66.37 43.11 58.66 66.15 2 0 1000.00 -999 ? >TRP.A 93 41.78 51.09 69.30 38.91 48.48 68.55 40.34 49.78 68.93 3 0 1000.00 -999 ? >ARG^A 94 38.11 58.36 67.76 37.92 61.12 69.04 38.02 59.74 68.40 2 0 1000.00 -999 ? >ASP^A 95 32.75 56.32 71.53 33.86 55.96 73.29 33.30 56.14 72.41 2 0 1000.00 -999 ? >PHE^A 96 30.31 53.81 65.34 29.15 54.14 62.82 29.73 53.97 64.08 3 0 1000.00 -999 ? >ALA^A 97 27.41 54.23 69.40 26.62 53.35 68.51 27.02 53.79 68.96 2 0 1000.00 -999 ? >SER^A 98 25.95 54.02 72.93 27.43 55.65 73.94 26.69 54.83 73.43 2 0 1000.00 -999 ? >PHE^A 99 23.67 50.43 72.41 24.02 50.55 69.72 23.85 50.49 71.07 3 0 1000.00 -999 ? >GLU^A 100 19.43 52.77 79.14 17.49 53.76 78.82 18.46 53.26 78.98 2 0 1000.00 -999 ? >CYH^A 101 21.01 48.22 78.69 22.76 47.56 76.61 21.88 47.89 77.65 2 0 1000.00 -999 ? >ARG^A 102 18.50 49.89 82.83 18.46 52.96 83.15 18.48 51.42 82.99 2 0 1000.00 -999 ? >GLY.A 103 18.98 43.27 82.41 19.42 43.59 81.83 19.20 43.43 82.12 1 0 1000.00 -999 ? >ILE^A 104 20.40 43.20 78.02 19.76 42.99 76.74 20.08 43.09 77.38 3 0 1000.00 -999 ? >GLU^A 105 27.24 41.98 79.36 28.40 40.61 80.59 27.82 41.29 79.98 2 0 1000.00 -999 ? >LEU^A 106 26.10 44.48 74.28 24.26 45.58 73.81 25.18 45.03 74.05 3 0 1000.00 -999 ? >ILE^A 107 28.33 38.98 74.66 29.00 38.85 75.82 28.67 38.91 75.24 3 0 1000.00 -999 ? >ASP^A 108 29.41 39.28 69.83 30.48 37.78 70.91 29.95 38.53 70.37 2 0 1000.00 -999 ? >PHE^A 109 28.97 45.58 66.96 28.36 47.32 64.93 28.66 46.45 65.94 3 0 1000.00 -999 ? >PHE.A 110 27.72 40.02 64.75 28.50 37.90 66.45 28.11 38.96 65.60 3 0 1000.00 -999 ? >PRO.A 111 30.99 44.85 61.57 28.82 44.75 62.15 29.91 44.80 61.86 3 0 1000.00 -999 ? >SER.A 112 25.84 45.08 59.12 24.11 46.74 59.59 24.97 45.91 59.35 2 0 1000.00 -999 ? >ASN.A 113 25.49 45.08 54.32 24.40 43.35 54.89 24.95 44.22 54.60 2 0 1000.00 -999 ? >ASN.A 114 22.25 49.32 55.53 21.24 48.97 57.43 21.74 49.15 56.48 2 0 1000.00 -999 ? >PHE^A 115 28.35 50.76 58.07 28.92 49.55 60.52 28.63 50.15 59.30 3 0 1000.00 -999 ? >ILE^A 116 26.09 56.18 54.79 24.80 56.88 54.43 25.44 56.53 54.61 3 0 1000.00 -999 ? >VAL^A 117 30.30 56.60 53.35 32.13 55.53 52.98 31.22 56.07 53.16 3 0 1000.00 -999 ? >GLU^A 118 30.69 62.58 51.92 30.16 64.44 52.78 30.42 63.51 52.35 2 0 1000.00 -999 ? >ASP^A 119 34.60 59.55 48.92 34.03 60.59 47.18 34.31 60.07 48.05 2 0 1000.00 -999 ? >THR.A 120 36.69 63.18 50.42 38.63 62.30 50.72 37.66 62.74 50.57 2 0 1000.00 -999 ? >LYS.A 121 35.35 64.55 47.15 40.03 66.54 44.94 37.69 65.54 46.04 2 0 1000.00 -999 ? >GLY.A 122 31.76 64.79 48.47 31.99 64.09 48.20 31.88 64.44 48.34 1 0 1000.00 -999 ? >LYS.A 123 30.37 61.53 46.99 30.94 56.64 43.05 30.66 59.08 45.02 2 0 1000.00 -999 ? >LEU^A 124 26.63 59.75 49.43 26.29 61.23 50.96 26.46 60.49 50.19 3 0 1000.00 -999 ? >TYR^A 125 30.29 55.43 48.08 32.24 56.65 46.49 31.26 56.04 47.29 3 0 1000.00 -999 ? >TYR^A 126 23.20 55.49 50.10 22.70 58.15 50.63 22.95 56.82 50.36 3 0 1000.00 -999 ? >ASP^A 127 23.77 49.25 50.34 21.83 50.00 50.00 22.80 49.63 50.17 2 0 1000.00 -999 ? >VAL^A 128 28.12 49.87 52.50 29.69 51.37 52.67 28.91 50.62 52.59 3 0 1000.00 -999 ? >ASN.A 129 28.40 45.20 52.56 27.95 43.39 53.60 28.17 44.29 53.08 2 0 1000.00 -999 ? >LEU.A 130 31.61 47.16 57.10 32.75 48.83 56.43 32.18 48.00 56.77 3 0 1000.00 -999 ? >SER.A 131 29.96 42.71 57.67 28.69 41.40 56.08 29.32 42.05 56.88 2 0 1000.00 -999 ? >ASP.A 132 33.20 40.63 54.80 33.00 42.18 53.25 33.10 41.41 54.03 2 0 1000.00 -999 ? >GLN.A 133 35.66 42.95 59.93 35.48 40.85 60.11 35.57 41.90 60.02 2 0 1000.00 -999 ? >ASN.A 134 37.51 44.85 53.67 38.92 43.93 54.96 38.22 44.39 54.32 2 0 1000.00 -999 ? >TRP^A 135 31.81 48.92 50.59 32.97 52.62 50.14 32.39 50.77 50.36 3 0 1000.00 -999 ? >CYH^A 136 35.94 49.73 48.72 37.18 47.95 47.04 36.56 48.84 47.88 2 0 1000.00 -999 ? >ASP^A 137 33.11 52.15 46.22 31.66 52.03 44.67 32.38 52.09 45.45 2 0 1000.00 -999 ? >TYR^A 138 37.20 54.08 41.25 39.11 55.35 39.65 38.16 54.71 40.45 3 0 1000.00 -999 ? >ASN^A 139 35.45 58.96 43.39 34.33 60.71 43.02 34.89 59.84 43.20 2 0 1000.00 -999 ? >GLU.A 140 33.53 55.96 37.99 31.58 55.41 37.30 32.56 55.68 37.64 2 0 1000.00 -999 ? >GLU.A 141 33.89 64.08 38.85 34.15 64.84 36.88 34.02 64.46 37.86 2 0 1000.00 -999 ? >HIS.A 142 36.62 63.86 41.92 35.49 65.63 41.90 36.05 64.74 41.91 3 0 1000.00 -999 ? >GLU.A 143 40.21 59.69 37.11 41.77 59.53 35.65 40.99 59.61 36.38 2 0 1000.00 -999 ? >MET?A 144 40.10 57.98 43.13 39.40 60.87 46.26 39.75 59.43 44.69 2 0 1000.00 -999 ? >CYH.A 145 39.96 54.78 45.14 41.65 53.10 43.74 40.80 53.94 44.44 2 0 1000.00 -999 ? >VAL.A 146 37.87 54.93 48.27 36.20 56.29 48.25 37.03 55.61 48.26 3 0 1000.00 -999 ? >GLY.A 147 38.00 52.34 51.03 38.16 52.96 51.42 38.08 52.65 51.23 1 0 1000.00 -999 ? >ILE.A 148 36.34 51.17 55.25 35.36 51.77 56.02 35.85 51.47 55.63 3 0 1000.00 -999 ? >TYR.A 149 41.33 48.91 53.39 41.15 50.05 50.87 41.24 49.48 52.13 3 0 1000.00 -999 ? >ASN.A 150 42.05 45.94 58.72 42.58 44.97 60.49 42.31 45.45 59.60 2 0 1000.00 -999 ? >LEU.A 151 36.16 47.28 60.01 34.43 48.19 60.96 35.30 47.73 60.48 3 0 1000.00 -999 ? >GLU.A 152 40.47 45.75 64.14 42.30 46.52 64.87 41.39 46.14 64.50 2 0 1000.00 -999 ? >TYR.A 153 33.81 45.17 65.30 33.42 42.69 64.10 33.62 43.93 64.70 3 0 1000.00 -999 ? >GLU.A 154 35.69 47.53 71.60 37.35 47.92 72.85 36.52 47.73 72.22 2 0 1000.00 -999 ? >VAL.A 155 31.43 46.50 72.62 29.48 45.48 72.47 30.45 45.99 72.54 3 0 1000.00 -999 ? >ASN.A 156 32.85 46.40 76.80 34.35 47.53 75.83 33.60 46.97 76.31 2 0 1000.00 -999 ? >HIS.B -3 12.07 42.15 48.40 12.87 44.04 47.93 12.47 43.09 48.16 3 0 1000.00 -999 ? >HIS.B -2 8.93 38.67 51.65 10.65 39.13 52.78 9.79 38.90 52.21 3 0 1000.00 -999 ? >HIS.B -1 4.79 34.52 46.98 5.17 34.66 44.92 4.98 34.59 45.95 3 0 1000.00 -999 ? >MET?B 1 2.65 37.07 52.03 -0.52 37.97 53.53 1.07 37.52 52.78 2 0 1000.00 -999 ? >ASN.B 3 -3.39 35.25 55.93 -4.25 36.31 57.57 -3.82 35.78 56.75 2 0 1000.00 -999 ? >THR.B 4 -1.54 32.41 59.37 0.47 31.66 59.81 -0.53 32.04 59.59 2 0 1000.00 -999 ? >VAL.B 5 -4.12 31.51 62.06 -6.28 31.58 61.67 -5.20 31.54 61.86 3 0 1000.00 -999 ? >VAL.B 6 -3.65 30.33 65.63 -2.21 30.78 67.21 -2.93 30.56 66.42 3 0 1000.00 -999 ? >ARG.B 7 -7.91 26.97 63.37 -9.85 24.63 63.79 -8.88 25.80 63.58 2 0 1000.00 -999 ? >ILE.B 8 -6.89 28.06 71.40 -6.75 29.37 72.03 -6.82 28.72 71.71 3 0 1000.00 -999 ? >LYS.B 9 -9.49 24.63 72.08 -11.09 18.77 70.32 -10.29 21.70 71.20 2 0 1000.00 -999 ? >ALA.B 10 -9.90 24.19 75.85 -9.23 25.36 76.57 -9.57 24.77 76.21 2 0 1000.00 -999 ? >GLU.B 11 -12.91 20.69 79.89 -12.68 18.58 80.16 -12.79 19.63 80.03 2 0 1000.00 -999 ? >LEU.B 12 -14.72 26.42 79.67 -13.70 27.76 78.32 -14.21 27.09 78.99 3 0 1000.00 -999 ? >GLU.B 13 -14.99 24.33 86.40 -16.66 23.06 86.78 -15.83 23.69 86.59 2 0 1000.00 -999 ? >ASN.B 14 -17.00 28.04 86.72 -18.58 26.88 87.54 -17.79 27.46 87.13 2 0 1000.00 -999 ? >VAL^B 15 -15.35 30.55 82.71 -13.29 30.31 81.96 -14.32 30.43 82.34 3 0 1000.00 -999 ? >LYS^B 16 -17.17 33.19 80.69 -22.25 36.32 80.07 -19.71 34.75 80.38 2 0 1000.00 -999 ? >ARG^B 17 -14.26 37.97 78.02 -13.77 40.94 78.86 -14.02 39.46 78.44 2 0 1000.00 -999 ? >LEU^B 18 -9.93 32.22 77.91 -7.91 31.42 78.00 -8.92 31.82 77.95 3 0 1000.00 -999 ? >PHE^B 19 -10.04 38.43 77.44 -10.58 40.05 79.64 -10.31 39.24 78.54 3 0 1000.00 -999 ? >CYH.B 20 -5.64 38.61 76.25 -4.60 37.40 74.00 -5.12 38.00 75.12 2 0 1000.00 -999 ? >ASP.B 21 -4.79 43.12 77.25 -2.89 43.09 78.26 -3.84 43.10 77.75 2 0 1000.00 -999 ? >ASP.B 22 -2.29 45.99 74.02 -3.80 46.62 72.69 -3.05 46.30 73.36 2 0 1000.00 -999 ? >GLU.B 23 -0.12 44.97 78.73 -0.57 45.02 80.86 -0.35 44.99 79.80 2 0 1000.00 -999 ? >TYR.B 24 -0.89 37.64 74.78 -0.34 34.91 74.67 -0.62 36.27 74.73 3 0 1000.00 -999 ? >LEU.B 25 4.47 37.90 75.89 6.55 38.32 75.51 5.51 38.11 75.70 3 0 1000.00 -999 ? >TRP^B 26 1.25 38.62 70.27 -1.58 35.93 70.12 -0.17 37.27 70.19 3 0 1000.00 -999 ? >ILE^B 27 6.24 32.95 72.84 6.86 32.93 74.10 6.55 32.94 73.47 3 0 1000.00 -999 ? >PHE^B 28 4.90 32.38 67.15 2.21 33.08 67.14 3.55 32.73 67.15 3 0 1000.00 -999 ? >ASN^B 29 9.58 27.63 67.14 10.20 27.02 69.07 9.89 27.32 68.10 2 0 1000.00 -999 ? >ILE^B 30 9.78 31.74 63.11 10.03 33.03 63.43 9.91 32.38 63.27 3 0 1000.00 -999 ? >ARG^B 31 11.52 26.05 57.99 13.32 23.80 56.99 12.42 24.93 57.49 2 0 1000.00 -999 ? >ASP^B 32 14.25 31.07 56.73 14.69 32.20 55.04 14.47 31.64 55.89 2 0 1000.00 -999 ? >SER.B 33 10.23 30.43 54.30 9.56 32.61 53.46 9.89 31.52 53.88 2 0 1000.00 -999 ? >THR.B 34 13.08 30.40 51.78 13.25 32.52 51.17 13.17 31.46 51.47 2 0 1000.00 -999 ? >SER.B 35 15.82 28.39 53.62 16.97 29.86 55.27 16.39 29.12 54.45 2 0 1000.00 -999 ? >SER.B 36 16.53 25.84 56.38 17.40 23.88 55.18 16.97 24.86 55.78 2 0 1000.00 -999 ? >LEU.B 37 17.67 29.97 58.69 19.79 30.46 58.34 18.73 30.21 58.52 3 0 1000.00 -999 ? >THR^B 38 15.02 28.60 62.18 15.18 26.49 62.56 15.10 27.54 62.37 2 0 1000.00 -999 ? >ARG^B 39 16.47 33.56 65.90 18.29 35.34 67.62 17.38 34.45 66.76 2 0 1000.00 -999 ? >ASP^B 40 13.87 28.55 69.45 14.09 26.69 68.50 13.98 27.62 68.98 2 0 1000.00 -999 ? >ASN^B 41 12.19 31.32 72.30 11.60 32.35 74.13 11.90 31.84 73.21 2 0 1000.00 -999 ? >ILE^B 42 10.63 35.22 67.81 10.25 35.05 66.59 10.44 35.13 67.20 3 0 1000.00 -999 ? >GLN^B 43 10.03 36.21 73.40 10.88 36.60 75.30 10.46 36.40 74.35 2 0 1000.00 -999 ? >PHE^B 44 5.72 39.58 68.10 3.88 38.09 66.74 4.80 38.83 67.42 3 0 1000.00 -999 ? >ARG.B 45 4.84 43.53 74.42 7.64 42.55 73.56 6.24 43.04 73.99 2 0 1000.00 -999 ? >LYS.B 46 0.84 43.45 68.75 -4.97 42.57 70.21 -2.06 43.01 69.48 2 0 1000.00 -999 ? >THR.B 47 1.71 47.05 69.75 1.23 47.13 71.88 1.47 47.09 70.81 2 0 1000.00 -999 ? >ASP.B 48 6.28 45.54 68.79 6.52 44.75 70.74 6.40 45.14 69.76 2 0 1000.00 -999 ? >ILE.B 49 5.78 50.71 66.10 4.89 51.81 65.93 5.34 51.26 66.01 3 0 1000.00 -999 ? >LEU^B 50 9.67 46.91 63.53 10.20 45.66 65.28 9.94 46.29 64.41 3 0 1000.00 -999 ? >GLU^B 51 9.53 52.80 61.41 7.77 53.68 60.52 8.65 53.24 60.97 2 0 1000.00 -999 ? >ILE.B 52 9.33 47.40 56.71 8.60 46.24 56.40 8.96 46.82 56.56 3 0 1000.00 -999 ? >PRO.B 53 14.60 48.03 56.66 12.84 49.02 55.66 13.72 48.53 56.16 3 0 1000.00 -999 ? >ASN.B 54 12.96 49.40 50.59 14.74 50.40 50.06 13.85 49.90 50.32 2 0 1000.00 -999 ? >SER.B 55 8.56 50.23 52.68 6.86 48.65 53.53 7.71 49.44 53.11 2 0 1000.00 -999 ? >GLY.B 57 4.72 49.91 56.37 5.48 50.15 56.45 5.10 50.03 56.41 1 0 1000.00 -999 ? >THR^B 58 5.57 48.69 59.84 4.44 50.18 60.89 5.01 49.43 60.36 2 0 1000.00 -999 ? >ALA^B 59 5.85 45.26 61.54 6.82 44.30 60.88 6.33 44.78 61.21 2 0 1000.00 -999 ? >ASN.B 60 4.27 42.92 65.46 2.48 44.00 65.44 3.37 43.46 65.45 2 0 1000.00 -999 ? >PHE^B 61 9.44 39.16 64.93 11.88 37.75 65.17 10.66 38.46 65.05 3 0 1000.00 -999 ? >MET?B 62 11.21 41.42 61.83 11.78 44.99 59.59 11.49 43.21 60.71 2 0 1000.00 -999 ? >ILE^B 63 14.09 37.91 61.47 14.22 36.48 61.50 14.16 37.19 61.48 3 0 1000.00 -999 ? >LYS.B 64 16.97 39.62 58.32 21.33 41.73 55.29 19.15 40.68 56.80 2 0 1000.00 -999 ? >TRP.B 65 14.24 35.12 57.07 14.26 32.77 60.16 14.25 33.95 58.62 3 0 1000.00 -999 ? >THR.B 66 20.90 36.31 55.98 20.37 35.12 54.15 20.64 35.72 55.06 2 0 1000.00 -999 ? >GLU.B 67 25.47 37.63 53.57 26.17 35.68 54.19 25.82 36.66 53.88 2 0 1000.00 -999 ? >TYR.B 68 22.30 37.94 50.19 24.66 37.01 49.03 23.48 37.48 49.61 3 0 1000.00 -999 ? >PRO.B 69 20.15 43.04 49.74 19.46 41.96 51.62 19.81 42.50 50.68 3 0 1000.00 -999 ? >LYS.B 70 15.66 40.88 52.38 14.52 35.54 50.92 15.09 38.21 51.65 2 0 1000.00 -999 ? >TYR.B 71 14.79 43.79 56.36 17.23 45.12 57.01 16.01 44.45 56.68 3 0 1000.00 -999 ? >SER^B 72 11.08 39.18 56.84 12.29 37.39 55.78 11.68 38.28 56.31 2 0 1000.00 -999 ? >THR^B 73 8.12 40.26 58.95 7.68 41.80 57.51 7.90 41.03 58.23 2 0 1000.00 -999 ? >ILE^B 74 5.27 38.35 62.38 5.25 37.17 63.06 5.26 37.76 62.72 3 0 1000.00 -999 ? >ASN^B 75 1.67 42.44 60.69 2.70 44.30 60.60 2.19 43.37 60.64 2 0 1000.00 -999 ? >PHE^B 76 -2.21 40.90 66.18 -4.71 40.59 67.29 -3.46 40.74 66.74 3 0 1000.00 -999 ? >VAL^B 77 -3.95 41.23 62.17 -4.45 40.41 60.19 -4.20 40.82 61.18 3 0 1000.00 -999 ? >ASN.B 78 -6.80 44.59 64.24 -5.00 45.39 65.16 -5.90 44.99 64.70 2 0 1000.00 -999 ? >THR.B 79 -9.97 41.10 63.54 -9.22 39.12 62.96 -9.60 40.11 63.25 2 0 1000.00 -999 ? >LYS.B 80 -13.01 41.81 65.68 -17.89 40.41 64.51 -15.45 41.11 65.10 2 0 1000.00 -999 ? >ASN.B 81 -14.68 38.86 68.84 -16.39 40.11 68.68 -15.53 39.48 68.76 2 0 1000.00 -999 ? >SER.B 82 -9.87 38.39 68.02 -7.55 38.50 67.11 -8.71 38.45 67.57 2 0 1000.00 -999 ? >CYH.B 83 -8.15 36.83 71.02 -5.78 38.10 70.33 -6.96 37.47 70.67 2 0 1000.00 -999 ? >SER^B 84 -11.28 35.71 72.86 -13.23 36.73 73.94 -12.26 36.22 73.40 2 0 1000.00 -999 ? >TYR^B 85 -11.89 29.69 73.61 -12.43 26.98 73.21 -12.16 28.34 73.41 3 0 1000.00 -999 ? >GLU^B 86 -16.23 34.43 74.29 -16.96 35.44 72.57 -16.59 34.94 73.43 2 0 1000.00 -999 ? >GLU.B 87 -20.12 29.14 78.93 -21.41 30.02 80.41 -20.76 29.58 79.67 2 0 1000.00 -999 ? >VAL~B 88 -20.19 28.89 74.09 -21.05 29.97 72.37 -20.62 29.43 73.23 3 0 1000.00 -999 ? >ASN~B 89 -15.82 28.52 71.93 -16.54 30.37 71.14 -16.18 29.45 71.54 2 0 1000.00 -999 ? >ASN~B 90 -17.30 24.95 76.45 -16.53 23.52 77.85 -16.91 24.23 77.15 2 0 1000.00 -999 ? >ASN.B 91 -14.94 20.99 74.50 -13.46 19.69 75.42 -14.20 20.34 74.96 2 0 1000.00 -999 ? >GLU.B 92 -17.13 23.66 70.15 -18.70 25.07 69.76 -17.91 24.37 69.96 2 0 1000.00 -999 ? >TRP.B 93 -10.51 21.42 67.17 -6.94 22.58 68.29 -8.72 22.00 67.73 3 0 1000.00 -999 ? >ARG^B 94 -13.92 31.17 69.22 -15.22 33.94 69.93 -14.57 32.55 69.58 2 0 1000.00 -999 ? >ASP^B 95 -10.13 31.63 64.25 -9.98 30.40 62.51 -10.05 31.01 63.38 2 0 1000.00 -999 ? >PHE^B 96 -6.86 32.83 70.47 -6.66 34.17 72.90 -6.76 33.50 71.69 3 0 1000.00 -999 ? >ALA^B 97 -5.49 35.24 66.31 -4.38 35.52 67.29 -4.93 35.38 66.80 2 0 1000.00 -999 ? >SER^B 98 -4.30 35.80 62.75 -6.62 35.79 62.08 -5.46 35.80 62.41 2 0 1000.00 -999 ? >PHE^B 99 0.06 36.22 63.69 -0.42 35.95 66.39 -0.18 36.09 65.04 3 0 1000.00 -999 ? >GLU^B 100 -1.01 39.76 56.90 -1.21 41.70 56.06 -1.11 40.73 56.48 2 0 1000.00 -999 ? >CYH^B 101 3.87 36.63 57.63 3.13 34.97 59.70 3.50 35.80 58.67 2 0 1000.00 -999 ? >ARG^B 102 5.23 40.92 52.88 2.39 42.19 52.98 3.81 41.55 52.93 2 0 1000.00 -999 ? >GLY.B 103 9.37 35.52 54.58 8.80 35.36 55.14 9.08 35.44 54.86 1 0 1000.00 -999 ? >ILE^B 104 8.43 34.65 58.98 8.78 35.28 60.18 8.60 34.96 59.58 3 0 1000.00 -999 ? >GLU^B 105 6.36 28.59 57.14 7.71 28.69 55.61 7.03 28.64 56.38 2 0 1000.00 -999 ? >LEU^B 106 3.71 30.73 62.64 3.61 32.88 63.02 3.66 31.80 62.83 3 0 1000.00 -999 ? >ILE^B 107 7.52 26.14 63.37 7.65 25.26 62.18 7.59 25.70 62.78 3 0 1000.00 -999 ? >ASP^B 108 6.36 25.68 67.89 7.09 23.88 67.06 6.73 24.78 67.48 2 0 1000.00 -999 ? >PHE^B 109 0.96 29.61 69.93 -0.41 31.26 71.70 0.28 30.43 70.81 3 0 1000.00 -999 ? >PHE.B 110 6.14 28.13 72.80 7.77 26.31 71.50 6.95 27.22 72.15 3 0 1000.00 -999 ? >PRO.B 111 0.28 27.98 75.41 1.42 29.82 74.80 0.85 28.90 75.10 3 0 1000.00 -999 ? >SER.B 112 2.44 32.66 77.73 1.82 34.92 77.05 2.13 33.79 77.39 2 0 1000.00 -999 ? >ASN.B 113 2.01 33.22 82.35 4.10 33.31 81.99 3.06 33.27 82.17 2 0 1000.00 -999 ? >ASN.B 114 0.18 38.30 79.78 2.20 38.16 79.09 1.19 38.23 79.44 2 0 1000.00 -999 ? >PHE^B 115 -3.82 33.63 78.26 -2.80 32.51 75.95 -3.31 33.07 77.11 3 0 1000.00 -999 ? >ILE^B 116 -7.36 38.64 81.01 -7.30 40.11 81.19 -7.33 39.37 81.10 3 0 1000.00 -999 ? >VAL^B 117 -9.99 35.20 82.51 -10.02 33.10 82.90 -10.00 34.15 82.71 3 0 1000.00 -999 ? >GLU^B 118 -15.53 37.88 83.50 -16.64 39.33 82.47 -16.09 38.61 82.99 2 0 1000.00 -999 ? >ASP^B 119 -15.22 33.16 86.71 -15.72 34.41 88.38 -15.47 33.79 87.55 2 0 1000.00 -999 ? >THR.B 120 -19.32 33.36 85.09 -19.80 31.23 85.01 -19.56 32.30 85.05 2 0 1000.00 -999 ? >LYS.B 121 -19.77 35.50 88.23 -23.73 32.51 89.94 -21.75 34.00 89.09 2 0 1000.00 -999 ? >GLY.B 122 -17.90 38.29 86.47 -17.47 37.89 86.96 -17.68 38.09 86.72 1 0 1000.00 -999 ? >LYS.B 123 -14.60 38.46 88.38 -10.95 36.10 92.44 -12.78 37.28 90.41 2 0 1000.00 -999 ? >LEU^B 124 -11.07 40.13 85.93 -12.19 41.19 84.42 -11.63 40.66 85.17 3 0 1000.00 -999 ? >TYR^B 125 -9.44 34.83 87.81 -11.64 34.04 89.29 -10.54 34.44 88.55 3 0 1000.00 -999 ? >TYR^B 126 -5.56 40.57 85.83 -7.63 42.29 85.20 -6.60 41.43 85.52 3 0 1000.00 -999 ? >ASP^B 127 -0.67 37.03 86.19 0.19 38.99 86.15 -0.24 38.01 86.17 2 0 1000.00 -999 ? >VAL^B 128 -3.33 33.51 83.96 -5.44 33.04 83.63 -4.38 33.28 83.79 3 0 1000.00 -999 ? >ASN.B 129 0.40 30.58 84.18 2.00 29.39 83.38 1.20 29.98 83.78 2 0 1000.00 -999 ? >LEU.B 130 -2.50 29.01 79.37 -4.66 28.98 79.92 -3.58 29.00 79.64 3 0 1000.00 -999 ? >SER.B 131 2.20 27.76 79.33 3.87 28.02 81.10 3.04 27.89 80.21 2 0 1000.00 -999 ? >ASP.B 132 1.72 24.09 82.46 0.59 25.34 83.72 1.15 24.72 83.09 2 0 1000.00 -999 ? >GLN.B 133 -1.00 23.16 77.00 1.13 23.24 77.13 0.06 23.20 77.06 2 0 1000.00 -999 ? >ASN.B 134 -3.81 22.78 83.03 -4.02 21.09 81.72 -3.91 21.94 82.37 2 0 1000.00 -999 ? >TRP^B 135 -4.42 29.85 85.98 -8.17 31.00 86.00 -6.30 30.43 85.99 3 0 1000.00 -999 ? >CYH^B 136 -7.58 27.01 87.79 -6.95 24.91 89.48 -7.27 25.96 88.64 2 0 1000.00 -999 ? >ASP^B 137 -8.44 30.84 90.17 -7.38 32.04 91.62 -7.91 31.44 90.90 2 0 1000.00 -999 ? >TYR^B 138 -12.04 28.28 95.33 -14.11 27.17 96.91 -13.08 27.73 96.12 3 0 1000.00 -999 ? >ASN^B 139 -15.17 32.40 92.54 -16.02 34.34 92.67 -15.59 33.37 92.61 2 0 1000.00 -999 ? >GLU.B 140 -11.53 33.16 97.79 -10.78 31.46 98.83 -11.15 32.31 98.31 2 0 1000.00 -999 ? >GLU.B 141 -17.23 37.65 96.52 -19.16 38.50 96.25 -18.19 38.07 96.38 2 0 1000.00 -999 ? >HIS.B 142 -20.29 33.98 93.76 -20.73 35.96 93.20 -20.51 34.97 93.48 3 0 1000.00 -999 ? >GLU.B 143 -17.34 29.15 99.11 -18.67 29.24 100.76 -18.00 29.20 99.94 2 0 1000.00 -999 ? >MET?B 144 -16.69 28.34 92.94 -18.98 30.02 89.62 -17.83 29.18 91.28 2 0 1000.00 -999 ? >CYH.B 145 -13.93 26.50 91.11 -13.33 24.08 92.69 -13.63 25.29 91.90 2 0 1000.00 -999 ? >VAL.B 146 -12.89 28.16 87.85 -13.29 30.26 87.63 -13.09 29.21 87.74 3 0 1000.00 -999 ? >GLY.B 147 -10.71 26.21 85.42 -11.22 26.61 84.95 -10.97 26.41 85.18 1 0 1000.00 -999 ? >ILE.B 148 -8.53 27.14 81.33 -8.46 28.22 80.63 -8.49 27.68 80.98 3 0 1000.00 -999 ? >TYR.B 149 -9.45 21.43 83.09 -9.96 21.68 85.83 -9.71 21.55 84.46 3 0 1000.00 -999 ? >ASN.B 150 -7.39 19.39 77.96 -6.79 18.17 76.28 -7.09 18.78 77.12 2 0 1000.00 -999 ? >LEU.B 151 -4.88 25.00 76.88 -4.58 26.89 75.77 -4.73 25.94 76.33 3 0 1000.00 -999 ? >GLU.B 152 -5.67 20.28 73.00 -6.84 18.75 72.05 -6.25 19.52 72.52 2 0 1000.00 -999 ? >TYR.B 153 -1.81 25.62 71.29 0.31 24.82 72.90 -0.75 25.22 72.09 3 0 1000.00 -999 ? >GLU.B 154 -4.47 24.07 64.84 -5.36 22.37 63.89 -4.91 23.22 64.37 2 0 1000.00 -999 ? >VAL.B 155 -0.89 27.23 63.85 0.64 28.65 64.44 -0.12 27.94 64.15 3 0 1000.00 -999 ? >ASN.B 156 -3.30 26.17 60.00 -3.60 24.49 61.30 -3.45 25.33 60.65 2 0 1000.00 -999 ?