REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-MAY-04 1T62 COMPND CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; SOURCE 3 ORGANISM_TAXID: 226185; SOURCE 4 STRAIN: V583; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR A.A.FEDOROV,E.V.FEDOROV,S.C.ALMO,S.K.BURLEY,NEW YORK SGX RESEARCH AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) >MET~A1001 33.62 2.59 92.02 35.03 0.45 93.99 34.33 1.52 93.01 2 0 1000.00 -999 ? >LEU~A1002 32.74 6.80 89.82 31.26 8.35 89.45 32.00 7.58 89.64 3 0 1000.00 -999 ? >LYS~A1003 29.36 3.86 89.42 30.30 1.47 83.59 29.83 2.66 86.51 2 0 1000.00 -999 ? >ASN~A1004 29.92 1.08 93.37 30.42 -0.72 92.39 30.17 0.18 92.88 2 0 1000.00 -999 ? >VAL~A1005 28.49 4.94 94.75 29.71 6.33 95.85 29.10 5.64 95.30 3 0 1000.00 -999 ? >GLU~A1006 25.72 8.00 90.14 26.23 8.37 88.13 25.97 8.19 89.13 2 0 1000.00 -999 ? >VAL~A1007 24.00 3.65 92.43 24.07 1.71 91.43 24.03 2.68 91.93 3 0 1000.00 -999 ? >PHE~A1008 25.43 3.11 98.44 25.33 2.66 101.20 25.38 2.89 99.82 3 0 1000.00 -999 ? >TRP~A1009 23.18 10.67 95.96 23.08 10.92 99.88 23.13 10.80 97.92 3 0 1000.00 -999 ? >GLN~A1010 19.52 6.83 91.73 18.92 8.83 92.17 19.22 7.83 91.95 2 0 1000.00 -999 ? >ASN~A1011 19.70 2.47 95.90 18.35 0.86 96.08 19.03 1.66 95.99 2 0 1000.00 -999 ? >PHE~A1012 20.01 6.79 100.99 19.52 8.22 103.35 19.77 7.50 102.17 3 0 1000.00 -999 ? >LEU~A1013 17.89 9.45 96.25 19.20 11.17 96.42 18.54 10.31 96.33 3 0 1000.00 -999 ? >ASP~A1014 14.77 5.66 94.78 15.67 6.45 93.06 15.22 6.06 93.92 2 0 1000.00 -999 ? >LYS~A1015 14.19 4.56 98.98 18.27 1.01 101.17 16.23 2.79 100.07 2 0 1000.00 -999 ? >HIS~A1016 15.24 7.27 102.68 16.05 5.80 103.94 15.64 6.54 103.31 3 0 1000.00 -999 ? >GLU~A1017 9.97 8.46 97.39 7.88 8.25 97.68 8.92 8.36 97.53 2 0 1000.00 -999 ? >LEU.A1018 14.66 12.96 99.76 16.29 12.23 100.98 15.47 12.59 100.37 3 0 1000.00 -999 ? >ASP.A1019 15.95 15.79 94.86 17.05 15.79 93.04 16.50 15.79 93.95 2 0 1000.00 -999 ? >MET.A1020 20.11 15.48 97.04 19.91 14.43 101.01 20.01 14.95 99.03 2 0 1000.00 -999 ? >LEU.A1021 24.34 17.10 95.31 23.42 18.55 93.98 23.88 17.83 94.64 3 0 1000.00 -999 ? >MET.A1022 25.97 13.06 96.42 28.35 10.21 94.62 27.16 11.63 95.52 2 0 1000.00 -999 ? >PRO.A1023 26.95 11.76 100.53 27.31 13.50 99.23 27.13 12.63 99.88 3 0 1000.00 -999 ? >ASP^A1024 32.16 14.15 101.54 32.05 16.25 101.28 32.11 15.20 101.41 2 0 1000.00 -999 ? >VAL^A1025 32.98 9.96 100.16 32.67 9.57 98.05 32.83 9.77 99.10 3 0 1000.00 -999 ? >TRP^A1026 34.24 11.52 103.52 33.86 10.22 107.21 34.05 10.87 105.36 3 0 1000.00 -999 ? >MET.A1027 37.28 6.07 104.67 40.77 4.20 103.22 39.02 5.13 103.95 2 0 1000.00 -999 ? >PHE.A1028 36.12 6.24 109.62 33.44 7.01 109.88 34.78 6.63 109.75 3 0 1000.00 -999 ? >GLY.A1029 41.93 6.29 109.22 41.80 6.93 108.91 41.86 6.61 109.07 1 0 1000.00 -999 ? >ASP.A1030 46.68 6.51 109.10 48.53 7.52 108.92 47.60 7.01 109.01 2 0 1000.00 -999 ? >GLY.A1031 44.90 6.34 104.97 45.07 5.66 105.50 44.98 6.00 105.24 1 0 1000.00 -999 ? >SER~A1032 46.14 2.80 105.30 46.13 2.19 107.65 46.14 2.49 106.47 2 0 1000.00 -999 ? >SER~A1033 43.69 0.15 104.18 45.13 -1.58 103.32 44.41 -0.71 103.75 2 0 1000.00 -999 ? >GLU~A1034 46.28 -2.82 107.50 47.61 -1.77 106.20 46.95 -2.30 106.85 2 0 1000.00 -999 ? >MET~A1035 42.80 1.31 109.65 44.26 4.72 111.41 43.53 3.01 110.53 2 0 1000.00 -999 ? >GLY~A1036 40.14 1.95 107.02 40.27 1.25 107.44 40.21 1.60 107.23 1 0 1000.00 -999 ? >ASN~A1037 39.61 -2.80 106.69 39.69 -2.83 104.56 39.65 -2.81 105.63 2 0 1000.00 -999 ? >ARG~A1038 39.63 -3.26 113.68 38.64 -4.97 116.02 39.13 -4.11 114.85 2 0 1000.00 -999 ? >LEU~A1039 38.09 2.90 111.39 39.66 3.51 112.73 38.87 3.21 112.06 3 0 1000.00 -999 ? >GLY~A1040 35.05 0.93 108.74 35.17 0.46 109.44 35.11 0.69 109.09 1 0 1000.00 -999 ? >GLN~A1041 34.50 -4.67 109.79 32.41 -5.13 109.64 33.45 -4.90 109.71 2 0 1000.00 -999 ? >LEU~A1042 34.38 0.01 114.66 35.69 -0.85 116.14 35.03 -0.42 115.40 3 0 1000.00 -999 ? >VAL~A1043 31.06 1.74 112.13 31.24 3.61 111.04 31.15 2.67 111.59 3 0 1000.00 -999 ? >VAL~A1044 28.98 -0.72 110.17 29.27 -1.72 108.26 29.12 -1.22 109.22 3 0 1000.00 -999 ? >SER~A1045 28.87 -2.66 113.46 31.07 -3.68 113.33 29.97 -3.17 113.39 2 0 1000.00 -999 ? >GLY.A1046 27.40 0.28 115.32 28.17 0.00 115.51 27.78 0.14 115.42 1 0 1000.00 -999 ? >ARG.A1047 31.91 -3.28 117.82 34.37 -4.75 118.93 33.14 -4.02 118.37 2 0 1000.00 -999 ? >LYS.A1048 31.79 3.45 116.45 35.82 6.42 115.23 33.80 4.94 115.84 2 0 1000.00 -999 ? >THR.A1049 29.34 6.36 116.24 27.87 5.60 117.62 28.60 5.98 116.93 2 0 1000.00 -999 ? >ALA^A1050 31.65 9.38 116.18 31.80 9.88 117.59 31.72 9.63 116.89 2 0 1000.00 -999 ? >THR^A1051 34.65 10.78 114.34 34.54 11.10 112.22 34.60 10.94 113.28 2 0 1000.00 -999 ? >CYH^A1052 37.00 13.73 114.71 38.83 12.57 116.52 37.91 13.15 115.62 2 0 1000.00 -999 ? >SER^A1053 39.03 15.78 112.25 37.18 16.89 111.07 38.11 16.34 111.65 2 0 1000.00 -999 ? >SER^A1054 41.55 18.58 112.65 43.60 19.83 112.50 42.58 19.21 112.57 2 0 1000.00 -999 ? >LEU.A1055 39.25 22.56 114.13 38.67 24.54 113.48 38.96 23.55 113.80 3 0 1000.00 -999 ? >ASP.A1056 44.11 24.06 112.76 43.96 24.73 114.75 44.04 24.39 113.76 2 0 1000.00 -999 ? >ILE.A1057 43.32 20.71 108.61 43.03 20.38 107.17 43.18 20.55 107.89 3 0 1000.00 -999 ? >TYR.A1058 37.87 22.24 108.44 36.72 19.67 108.53 37.30 20.96 108.49 3 0 1000.00 -999 ? >LYS.A1059 40.01 26.85 105.47 44.16 26.76 102.23 42.08 26.81 103.85 2 0 1000.00 -999 ? >MET.A1060 37.72 29.19 107.46 36.88 28.53 110.54 37.30 28.86 109.00 2 0 1000.00 -999 ? >GLU.A1061 37.93 33.73 105.35 36.03 34.65 105.66 36.98 34.19 105.51 2 0 1000.00 -999 ? >GLU.A1062 38.90 29.28 100.29 40.55 28.28 99.40 39.72 28.78 99.84 2 0 1000.00 -999 ? >GLU.A1063 36.51 24.91 103.94 37.26 22.97 104.26 36.88 23.94 104.10 2 0 1000.00 -999 ? >GLN.A1064 30.38 27.25 105.37 28.32 27.82 105.41 29.35 27.53 105.39 2 0 1000.00 -999 ? >LEU.A1065 32.77 23.26 110.41 34.49 24.38 111.07 33.63 23.82 110.74 3 0 1000.00 -999 ? >PRO.A1066 32.36 18.89 109.93 30.90 20.29 108.98 31.63 19.59 109.46 3 0 1000.00 -999 ? >LYS.A1067 26.83 20.48 110.25 27.52 25.28 108.02 27.18 22.88 109.14 2 0 1000.00 -999 ? >ALA.A1068 24.22 18.32 111.97 23.47 18.72 113.21 23.84 18.52 112.59 2 0 1000.00 -999 ? >GLY.A1069 21.96 16.62 109.45 22.75 16.60 109.32 22.36 16.61 109.39 1 0 1000.00 -999 ? >GLN.A1070 26.94 16.83 107.36 28.74 17.78 106.73 27.84 17.30 107.04 2 0 1000.00 -999 ? >TYR^A1071 23.09 12.39 104.41 20.42 12.31 105.18 21.76 12.35 104.80 3 0 1000.00 -999 ? >ASP^A1072 29.76 11.42 105.18 29.67 13.34 106.05 29.72 12.38 105.62 2 0 1000.00 -999 ? >ILE^A1073 29.24 7.94 100.71 28.57 7.46 99.52 28.91 7.70 100.12 3 0 1000.00 -999 ? >ILE^A1074 31.52 5.02 105.35 32.28 5.92 106.04 31.90 5.47 105.70 3 0 1000.00 -999 ? >LEU^A1075 35.09 3.99 100.95 34.45 5.01 99.15 34.77 4.50 100.05 3 0 1000.00 -999 ? >ASP.A1076 36.37 -0.88 103.24 36.54 -1.60 101.26 36.46 -1.24 102.25 2 0 1000.00 -999 ? >GLY.A1077 40.40 0.49 103.29 39.86 0.25 102.71 40.13 0.37 103.00 1 0 1000.00 -999 ? >GLN.A1078 40.73 -3.27 99.20 42.05 -3.51 100.85 41.39 -3.39 100.03 2 0 1000.00 -999 ? >SER.A1079 37.84 2.11 98.83 39.67 3.57 98.26 38.75 2.84 98.54 2 0 1000.00 -999 ? >GLN.A1080 35.70 -1.89 97.90 35.40 -3.94 97.48 35.55 -2.92 97.69 2 0 1000.00 -999 ? >PRO^A1081 30.28 0.87 97.84 31.75 1.43 99.40 31.02 1.15 98.62 3 0 1000.00 -999 ? >LEU^A1082 31.29 0.77 104.49 32.89 -0.60 104.91 32.09 0.08 104.70 3 0 1000.00 -999 ? >ALA^A1083 27.48 2.76 104.29 27.28 2.41 105.74 27.38 2.58 105.02 2 0 1000.00 -999 ? >ILE^A1084 24.99 6.75 103.42 23.71 6.94 102.94 24.35 6.85 103.18 3 0 1000.00 -999 ? >ILE^A1085 27.09 8.05 108.64 28.53 7.88 108.77 27.81 7.97 108.71 3 0 1000.00 -999 ? >ARG^A1086 20.56 12.69 108.55 18.79 15.09 107.70 19.68 13.89 108.13 2 0 1000.00 -999 ? >THR^A1087 25.63 13.50 111.37 27.50 14.50 111.02 26.57 14.00 111.19 2 0 1000.00 -999 ? >THR^A1088 23.54 14.19 114.45 23.29 12.22 115.28 23.41 13.21 114.87 2 0 1000.00 -999 ? >LYS^A1089 25.86 16.76 116.05 27.04 15.89 121.56 26.45 16.32 118.80 2 0 1000.00 -999 ? >VAL^A1090 29.15 18.65 115.73 29.79 19.27 113.72 29.47 18.96 114.73 3 0 1000.00 -999 ? >GLU^A1091 31.30 19.76 121.28 30.82 18.64 122.99 31.06 19.20 122.14 2 0 1000.00 -999 ? >ILE^A1092 34.80 23.00 118.51 35.44 22.99 117.18 35.12 22.99 117.85 3 0 1000.00 -999 ? >MET^A1093 36.97 20.07 121.33 34.60 16.95 122.74 35.78 18.51 122.03 2 0 1000.00 -999 ? >PRO^A1094 39.81 22.22 123.55 39.92 20.40 122.27 39.87 21.31 122.91 3 0 1000.00 -999 ? >MET.A1095 42.52 17.06 122.19 45.42 15.84 119.65 43.97 16.45 120.92 2 0 1000.00 -999 ? >ASN~A1096 44.54 18.38 126.33 44.45 20.39 125.61 44.50 19.39 125.97 2 0 1000.00 -999 ? >LYS~A1097 39.72 17.85 126.79 35.16 21.78 126.21 37.44 19.81 126.50 2 0 1000.00 -999 ? >VAL~A1098 37.76 15.21 124.93 38.03 14.05 123.11 37.90 14.63 124.02 3 0 1000.00 -999 ? >SER~A1099 35.02 13.78 127.16 32.90 13.82 125.96 33.96 13.80 126.56 2 0 1000.00 -999 ? >GLU~A1100 35.96 7.84 129.02 37.92 7.57 128.19 36.94 7.71 128.60 2 0 1000.00 -999 ? >SER~A1101 31.74 10.30 126.48 29.52 11.23 126.30 30.63 10.76 126.39 2 0 1000.00 -999 ? >PHE~A1102 34.00 12.56 121.11 35.04 12.63 118.50 34.52 12.59 119.80 3 0 1000.00 -999 ? >ALA~A1103 36.05 9.06 123.31 37.02 9.15 124.50 36.53 9.10 123.90 2 0 1000.00 -999 ? >GLN~A1104 31.75 5.95 124.94 30.40 4.60 125.89 31.07 5.27 125.41 2 0 1000.00 -999 ? >ALA~A1105 31.64 6.83 120.99 30.88 8.14 120.94 31.26 7.48 120.97 2 0 1000.00 -999 ? >GLU~A1106 36.10 8.93 118.87 38.03 8.41 118.17 37.06 8.67 118.52 2 0 1000.00 -999 ? >GLY~A1107 37.22 4.94 120.17 36.45 4.66 120.06 36.83 4.80 120.11 1 0 1000.00 -999 ? >LEU.A1113 40.10 4.89 127.04 38.97 3.26 126.20 39.53 4.07 126.62 3 0 1000.00 -999 ? >ASP~A1114 44.95 7.16 130.02 45.65 9.04 130.64 45.30 8.10 130.33 2 0 1000.00 -999 ? >TYR~A1115 44.81 4.18 124.44 42.43 3.26 123.26 43.62 3.72 123.85 3 0 1000.00 -999 ? >TRP~A1116 39.90 8.06 122.65 40.28 11.71 121.22 40.09 9.89 121.93 3 0 1000.00 -999 ? >TYR~A1117 46.32 13.33 124.52 47.89 15.52 123.74 47.11 14.43 124.13 3 0 1000.00 -999 ? >GLU~A1118 48.86 8.48 125.41 50.27 9.86 126.19 49.57 9.17 125.80 2 0 1000.00 -999 ? >GLU~A1119 46.24 5.75 118.71 45.20 6.67 117.13 45.72 6.21 117.92 2 0 1000.00 -999 ? >HIS~A1120 42.78 10.60 118.82 41.15 9.37 118.36 41.97 9.99 118.59 3 0 1000.00 -999 ? >ALA~A1121 48.24 13.13 119.14 49.00 13.35 120.44 48.62 13.24 119.79 2 0 1000.00 -999 ? >ARG~A1122 51.43 7.92 115.64 52.71 6.50 113.24 52.07 7.21 114.44 2 0 1000.00 -999 ? >PHE~A1123 45.17 10.13 113.60 43.49 10.10 111.33 44.33 10.12 112.46 3 0 1000.00 -999 ? >PHE~A1124 44.76 14.66 114.87 42.11 13.78 114.85 43.43 14.22 114.86 3 0 1000.00 -999 ? >LYS~A1125 50.73 15.30 114.63 53.77 14.79 119.58 52.25 15.05 117.11 2 0 1000.00 -999 ? >GLU~A1126 51.94 11.11 112.21 52.03 9.08 111.66 51.99 10.09 111.94 2 0 1000.00 -999 ? >GLU~A1127 46.03 15.69 108.91 43.96 15.32 109.06 44.99 15.50 108.99 2 0 1000.00 -999 ? >LEU~A1128 49.69 18.85 111.56 48.10 19.89 112.58 48.89 19.37 112.07 3 0 1000.00 -999 ? >ALA~A1129 53.19 17.37 109.14 53.76 15.95 109.18 53.47 16.66 109.16 2 0 1000.00 -999 ? >PRO.A1130 50.78 16.51 105.63 52.66 17.63 106.05 51.72 17.07 105.84 3 0 1000.00 -999 ? >TYR.A1131 48.76 20.58 105.86 46.80 18.79 104.93 47.78 19.69 105.40 3 0 1000.00 -999 ? >GLN.A1132 53.13 26.40 108.79 53.79 26.52 110.83 53.46 26.46 109.81 2 0 1000.00 -999 ? >LEU.A1133 52.71 19.95 111.34 54.76 19.31 111.05 53.73 19.63 111.20 3 0 1000.00 -999 ? >GLN.A1134 49.79 25.24 113.03 48.55 26.97 113.27 49.17 26.10 113.15 2 0 1000.00 -999 ? >PHE.A1135 51.13 18.62 117.56 49.86 16.82 119.28 50.49 17.72 118.42 3 0 1000.00 -999 ? >TYR.A1136 49.72 24.26 119.56 50.87 26.47 118.24 50.29 25.36 118.90 3 0 1000.00 -999 ? >PRO.A1137 50.00 19.96 124.09 48.51 20.02 122.44 49.25 19.99 123.26 3 0 1000.00 -999 ? >ASP.A1138 46.07 23.80 122.71 45.38 24.96 124.31 45.73 24.38 123.51 2 0 1000.00 -999 ? >MET.A1139 44.55 21.49 119.15 46.42 19.01 116.52 45.48 20.25 117.83 2 0 1000.00 -999 ? >LEU^A1140 40.25 23.28 118.10 39.77 24.82 119.56 40.01 24.05 118.83 3 0 1000.00 -999 ? >LEU^A1141 39.19 17.58 117.44 41.02 16.48 117.55 40.11 17.03 117.50 3 0 1000.00 -999 ? >VAL^A1142 35.72 18.78 114.87 35.22 19.75 113.00 35.47 19.27 113.93 3 0 1000.00 -999 ? >CYH^A1143 33.90 15.98 116.68 35.71 16.11 118.87 34.81 16.05 117.78 2 0 1000.00 -999 ? >GLN^A1144 31.42 15.79 112.45 32.05 15.28 110.49 31.73 15.53 111.47 2 0 1000.00 -999 ? >SER^A1145 28.42 12.35 116.28 28.49 13.13 118.54 28.46 12.74 117.41 2 0 1000.00 -999 ? >PHE^A1146 28.58 9.14 112.45 30.60 7.19 112.63 29.59 8.16 112.54 3 0 1000.00 -999 ? >GLU^A1147 22.25 8.45 112.72 20.45 8.95 113.72 21.35 8.70 113.22 2 0 1000.00 -999 ? >VAL^A1148 24.27 4.75 110.07 25.40 2.92 109.69 24.84 3.84 109.88 3 0 1000.00 -999 ? >VAL^A1149 21.24 5.45 107.89 21.34 7.61 107.57 21.29 6.53 107.73 3 0 1000.00 -999 ? >ASP^A1150 21.57 3.51 103.96 20.94 2.13 102.46 21.25 2.82 103.21 2 0 1000.00 -999 ? >LEU.A1151 25.28 -0.26 105.56 23.89 -1.35 106.79 24.58 -0.81 106.18 3 0 1000.00 -999 ? >TYR.A1152 27.63 -0.96 98.96 27.88 -1.34 96.19 27.75 -1.15 97.57 3 0 1000.00 -999 ? >THR.A1153 24.75 -4.41 100.04 22.97 -4.22 101.29 23.86 -4.31 100.66 2 0 1000.00 -999 ? >HIS.A1162 35.75 -2.97 90.44 36.63 -1.28 91.32 36.19 -2.13 90.88 3 0 1000.00 -999 ? >HIS.A1163 38.69 -3.44 84.52 37.76 -4.42 82.91 38.22 -3.93 83.71 3 0 1000.00 -999 ? >HIS.A1164 42.29 -4.25 90.52 41.34 -4.75 92.32 41.82 -4.50 91.42 3 0 1000.00 -999 ? >HIS.A1165 43.42 0.65 85.34 41.46 0.78 84.63 42.44 0.72 84.99 3 0 1000.00 -999 ? >HIS.A1166 50.56 -2.33 88.90 52.22 -2.08 90.16 51.39 -2.21 89.53 3 0 1000.00 -999 ? >MET~B2001 32.15 14.10 94.47 34.21 12.83 97.74 33.18 13.46 96.10 2 0 1000.00 -999 ? >LEU~B2002 28.76 12.31 91.49 27.94 12.30 89.48 28.35 12.30 90.49 3 0 1000.00 -999 ? >LYS~B2003 30.01 16.45 90.53 25.59 15.86 89.36 27.80 16.15 89.94 2 0 1000.00 -999 ? >ASN~B2004 34.55 16.45 92.26 33.82 16.91 94.18 34.18 16.68 93.22 2 0 1000.00 -999 ? >VAL~B2005 34.48 14.74 88.20 34.94 12.62 88.36 34.71 13.68 88.28 3 0 1000.00 -999 ? >GLU~B2006 29.07 16.58 85.66 27.19 17.06 86.53 28.13 16.82 86.09 2 0 1000.00 -999 ? >VAL~B2007 33.00 19.50 86.77 32.67 20.95 88.39 32.83 20.22 87.58 3 0 1000.00 -999 ? >PHE~B2008 38.83 17.28 86.51 41.54 16.89 85.93 40.18 17.09 86.22 3 0 1000.00 -999 ? >TRP~B2009 36.97 14.85 80.99 34.19 14.50 78.27 35.58 14.67 79.63 3 0 1000.00 -999 ? >GLN~B2010 31.37 21.40 82.47 30.15 22.26 84.03 30.76 21.83 83.25 2 0 1000.00 -999 ? >ASN~B2011 36.93 22.64 83.91 35.79 23.45 85.57 36.36 23.04 84.74 2 0 1000.00 -999 ? >PHE~B2012 39.59 18.19 79.52 41.32 17.20 77.54 40.45 17.69 78.53 3 0 1000.00 -999 ? >LEU~B2013 34.57 19.73 77.34 34.10 17.63 77.15 34.34 18.68 77.25 3 0 1000.00 -999 ? >ASP~B2014 35.25 24.85 78.78 33.32 24.21 79.34 34.28 24.53 79.06 2 0 1000.00 -999 ? >LYS~B2015 39.51 24.83 77.54 42.45 22.28 82.00 40.98 23.56 79.77 2 0 1000.00 -999 ? >HIS~B2016 41.47 21.39 75.30 43.05 21.30 76.69 42.26 21.35 76.00 3 0 1000.00 -999 ? >GLU~B2017 36.77 25.84 72.42 36.83 27.34 70.93 36.80 26.59 71.68 2 0 1000.00 -999 ? >LEU.B2018 36.53 18.71 73.25 38.16 19.08 71.89 37.35 18.90 72.57 3 0 1000.00 -999 ? >ASP.B2019 30.91 18.49 72.52 29.07 18.13 73.52 29.99 18.31 73.02 2 0 1000.00 -999 ? >MET.B2020 32.73 14.35 74.32 36.80 14.22 73.26 34.76 14.28 73.79 2 0 1000.00 -999 ? >LEU.B2021 30.41 10.74 76.58 28.98 10.12 75.10 29.70 10.43 75.84 3 0 1000.00 -999 ? >MET.B2022 32.65 11.74 80.33 32.33 12.84 84.31 32.49 12.29 82.32 2 0 1000.00 -999 ? >PRO.B2023 36.79 10.41 80.74 34.81 9.50 80.30 35.80 9.96 80.52 3 0 1000.00 -999 ? >ASP^B2024 36.28 4.80 82.66 35.31 3.74 81.12 35.79 4.27 81.89 2 0 1000.00 -999 ? >VAL^B2025 37.08 7.49 86.20 35.44 8.68 87.01 36.26 8.09 86.61 3 0 1000.00 -999 ? >TRP^B2026 39.31 4.45 85.13 43.23 4.29 84.75 41.27 4.37 84.94 3 0 1000.00 -999 ? >MET^B2027 42.33 5.36 90.67 41.79 4.71 94.76 42.06 5.04 92.72 2 0 1000.00 -999 ? >PHE.B2028 46.91 4.37 88.32 47.19 5.48 85.76 47.05 4.92 87.04 3 0 1000.00 -999 ? >GLY.B2029 45.95 0.09 92.02 45.25 0.16 91.65 45.60 0.13 91.83 1 0 1000.00 -999 ? >ASP.B2030 44.20 -3.19 94.89 45.43 -2.45 96.46 44.81 -2.82 95.67 2 0 1000.00 -999 ? >GLY.B2031 41.84 0.78 95.86 42.63 0.63 96.10 42.24 0.71 95.98 1 0 1000.00 -999 ? >SER~B2032 44.37 1.15 98.66 45.38 -1.04 98.82 44.87 0.06 98.74 2 0 1000.00 -999 ? >SER~B2033 44.87 4.84 99.37 44.64 6.93 100.54 44.75 5.88 99.95 2 0 1000.00 -999 ? >GLU~B2034 50.17 3.91 101.60 49.01 4.33 103.34 49.59 4.12 102.47 2 0 1000.00 -999 ? >MET~B2035 48.93 2.61 96.19 48.57 -1.07 94.27 48.75 0.77 95.23 2 0 1000.00 -999 ? >GLY~B2036 46.35 5.03 94.84 47.08 5.20 95.14 46.72 5.12 94.99 1 0 1000.00 -999 ? >ASN~B2037 48.61 8.64 97.04 46.72 9.38 97.72 47.66 9.01 97.38 2 0 1000.00 -999 ? >ARG~B2038 54.08 3.33 95.92 53.95 1.19 93.70 54.01 2.26 94.81 2 0 1000.00 -999 ? >LEU~B2039 50.08 4.45 90.97 50.90 2.46 90.98 50.49 3.45 90.98 3 0 1000.00 -999 ? >GLY~B2040 49.02 8.89 91.13 49.83 8.80 91.27 49.43 8.84 91.20 1 0 1000.00 -999 ? >GLN~B2041 53.05 12.66 93.54 51.22 13.62 94.15 52.14 13.14 93.84 2 0 1000.00 -999 ? >LEU~B2042 54.14 7.40 89.56 55.82 6.58 90.62 54.98 6.99 90.09 3 0 1000.00 -999 ? >VAL~B2043 51.66 9.79 86.64 49.78 8.91 85.91 50.72 9.35 86.28 3 0 1000.00 -999 ? >VAL~B2044 51.26 13.52 87.20 50.19 13.79 89.11 50.72 13.66 88.16 3 0 1000.00 -999 ? >SER~B2045 55.02 13.92 87.67 55.98 11.93 88.67 55.50 12.92 88.17 2 0 1000.00 -999 ? >GLY.B2046 55.57 12.48 84.21 55.73 12.05 84.86 55.65 12.26 84.54 1 0 1000.00 -999 ? >ARG.B2047 59.46 10.02 88.67 61.88 11.81 88.03 60.67 10.91 88.35 2 0 1000.00 -999 ? >LYS.B2048 54.73 6.68 84.98 51.45 2.34 86.36 53.09 4.51 85.67 2 0 1000.00 -999 ? >THR.B2049 53.23 6.85 81.51 54.91 7.57 80.44 54.07 7.21 80.97 2 0 1000.00 -999 ? >ALA^B2050 51.88 3.30 81.16 52.89 2.40 80.49 52.39 2.85 80.82 2 0 1000.00 -999 ? >THR^B2051 49.52 0.84 82.83 47.92 1.87 83.80 48.72 1.35 83.31 2 0 1000.00 -999 ? >CYH^B2052 48.35 -2.71 82.47 50.39 -3.91 83.95 49.37 -3.31 83.21 2 0 1000.00 -999 ? >SER^B2053 45.22 -4.61 83.37 43.77 -3.45 81.76 44.50 -4.03 82.57 2 0 1000.00 -999 ? >SER^B2054 44.23 -8.27 83.00 43.42 -10.43 83.67 43.83 -9.35 83.33 2 0 1000.00 -999 ? >LEU~B2055 43.48 -9.64 78.41 42.54 -9.86 76.50 43.01 -9.75 77.46 3 0 1000.00 -999 ? >ASP~B2056 41.60 -12.69 82.53 42.71 -14.23 81.60 42.15 -13.46 82.06 2 0 1000.00 -999 ? >ILE~B2057 39.12 -8.31 84.53 38.90 -8.87 85.88 39.01 -8.59 85.20 3 0 1000.00 -999 ? >TYR~B2058 39.15 -5.88 79.67 40.44 -3.54 80.44 39.80 -4.71 80.06 3 0 1000.00 -999 ? >LYS~B2059 36.60 -11.13 79.01 38.75 -13.13 74.97 37.67 -12.13 76.99 2 0 1000.00 -999 ? >MET~B2060 34.74 -12.34 82.11 37.22 -14.32 84.74 35.98 -13.33 83.43 2 0 1000.00 -999 ? >GLU~B2061 33.20 -6.81 84.07 32.98 -7.60 86.03 33.09 -7.21 85.05 2 0 1000.00 -999 ? >GLU.B2062 30.74 -10.55 78.06 28.90 -11.57 78.45 29.82 -11.06 78.25 2 0 1000.00 -999 ? >GLU.B2063 33.75 -4.68 80.96 33.88 -2.96 82.15 33.81 -3.82 81.55 2 0 1000.00 -999 ? >GLN.B2064 33.55 -2.63 74.14 33.35 -4.48 73.13 33.45 -3.55 73.63 2 0 1000.00 -999 ? >LEU.B2065 40.35 -3.62 75.15 40.95 -5.65 75.42 40.65 -4.64 75.29 3 0 1000.00 -999 ? >PRO.B2066 42.26 -0.34 77.42 40.38 -0.05 76.25 41.32 -0.20 76.83 3 0 1000.00 -999 ? >LYS.B2067 40.73 2.37 72.75 38.14 2.63 69.47 39.44 2.50 71.11 2 0 1000.00 -999 ? >ALA.B2068 43.54 4.32 71.17 44.18 4.00 69.83 43.86 4.16 70.50 2 0 1000.00 -999 ? >GLY.B2069 42.85 8.00 71.76 42.63 7.51 72.31 42.74 7.76 72.04 1 0 1000.00 -999 ? >GLN.B2070 40.74 5.46 75.85 39.86 3.98 77.08 40.30 4.72 76.46 2 0 1000.00 -999 ? >TYR^B2071 40.27 11.87 76.82 41.09 13.63 74.81 40.68 12.75 75.81 3 0 1000.00 -999 ? >ASP^B2072 41.26 7.30 81.78 40.86 5.72 80.47 41.06 6.51 81.12 2 0 1000.00 -999 ? >ILE^B2073 38.38 11.23 84.95 37.41 12.28 85.07 37.90 11.75 85.01 3 0 1000.00 -999 ? >ILE^B2074 43.74 9.66 86.92 44.01 8.28 86.82 43.88 8.97 86.87 3 0 1000.00 -999 ? >LEU^B2075 40.34 9.01 91.56 38.33 9.71 91.30 39.33 9.36 91.43 3 0 1000.00 -999 ? >ASP.B2076 44.74 11.02 94.36 43.41 12.10 95.63 44.07 11.56 95.00 2 0 1000.00 -999 ? >GLY.B2077 44.14 7.58 96.92 43.68 8.20 96.75 43.91 7.89 96.83 1 0 1000.00 -999 ? >GLN.B2078 42.53 10.93 100.32 44.52 10.90 99.65 43.52 10.91 99.98 2 0 1000.00 -999 ? >SER.B2079 39.08 9.09 95.48 38.19 7.09 96.52 38.64 8.09 96.00 2 0 1000.00 -999 ? >GLN.B2080 39.76 13.65 97.03 37.78 14.37 97.23 38.77 14.01 97.13 2 0 1000.00 -999 ? >PRO^B2081 38.43 15.48 91.51 39.79 13.74 91.67 39.11 14.61 91.59 3 0 1000.00 -999 ? >LEU^B2082 44.53 12.68 90.29 46.54 12.57 90.98 45.54 12.62 90.63 3 0 1000.00 -999 ? >ALA^B2083 44.33 14.44 86.40 45.83 14.36 86.18 45.08 14.40 86.29 2 0 1000.00 -999 ? >ILE^B2084 41.74 14.15 82.44 41.40 14.29 81.66 41.57 14.22 82.05 3 0 1000.00 -999 ? >ILE^B2085 45.76 10.24 81.18 45.93 9.25 82.20 45.84 9.75 81.69 3 0 1000.00 -999 ? >ARG^B2086 44.74 11.17 73.39 46.48 13.64 73.14 45.61 12.40 73.26 2 0 1000.00 -999 ? >THR^B2087 45.81 6.95 75.59 45.03 5.04 76.24 45.42 5.99 75.91 2 0 1000.00 -999 ? >THR^B2088 48.13 7.10 72.57 49.78 8.35 73.22 48.96 7.72 72.90 2 0 1000.00 -999 ? >LYS^B2089 48.63 3.33 72.42 52.29 -0.47 72.67 50.46 1.43 72.55 2 0 1000.00 -999 ? >VAL^B2090 46.85 0.12 73.42 44.68 0.04 73.80 45.76 0.08 73.61 3 0 1000.00 -999 ? >GLU^B2091 50.97 -4.18 72.85 52.96 -3.71 72.38 51.97 -3.94 72.62 2 0 1000.00 -999 ? >ILE^B2092 46.85 -7.59 73.65 45.53 -8.16 73.73 46.19 -7.87 73.69 3 0 1000.00 -999 ? >MET^B2093 51.03 -8.86 75.39 54.12 -6.44 76.70 52.58 -7.65 76.04 2 0 1000.00 -999 ? >PRO^B2094 52.06 -12.98 75.39 51.74 -11.48 76.98 51.90 -12.23 76.19 3 0 1000.00 -999 ? >MET.B2095 53.03 -11.03 80.98 51.92 -10.68 84.89 52.48 -10.85 82.94 2 0 1000.00 -999 ? >ASN~B2096 56.12 -14.74 80.65 55.15 -15.45 78.88 55.63 -15.10 79.76 2 0 1000.00 -999 ? >LYS~B2097 57.06 -11.31 77.50 54.44 -12.61 72.29 55.75 -11.96 74.90 2 0 1000.00 -999 ? >VAL~B2098 57.17 -7.72 78.80 56.27 -7.55 80.78 56.72 -7.63 79.79 3 0 1000.00 -999 ? >SER~B2099 60.20 -5.62 77.76 59.44 -3.69 76.56 59.82 -4.65 77.16 2 0 1000.00 -999 ? >GLU~B2100 64.44 -3.37 79.30 66.49 -3.09 79.77 65.46 -3.23 79.54 2 0 1000.00 -999 ? >SER~B2101 60.97 -0.74 77.95 60.21 0.16 75.80 60.59 -0.29 76.88 2 0 1000.00 -999 ? >PHE~B2102 55.06 -2.15 79.28 52.50 -1.91 80.44 53.78 -2.03 79.86 3 0 1000.00 -999 ? >ALA~B2103 58.42 -1.52 82.69 59.33 -2.59 83.23 58.88 -2.06 82.96 2 0 1000.00 -999 ? >GLN~B2104 62.64 1.13 82.15 64.52 1.71 81.31 63.58 1.42 81.73 2 0 1000.00 -999 ? >ALA~B2105 57.29 3.47 81.24 56.69 3.07 79.92 56.99 3.27 80.58 2 0 1000.00 -999 ? >GLU~B2106 53.99 -0.57 83.78 52.81 -0.88 85.50 53.40 -0.73 84.64 2 0 1000.00 -999 ? >GLY.B2107 57.08 3.52 86.65 57.56 2.98 86.31 57.32 3.25 86.48 1 0 1000.00 -999 ? >LEU.B2111 63.07 -0.53 88.43 64.16 1.29 87.97 63.61 0.38 88.20 3 0 1000.00 -999 ? >THR~B2112 64.48 -5.14 87.54 65.31 -6.88 88.52 64.90 -6.01 88.03 2 0 1000.00 -999 ? >LEU~B2113 62.43 -7.95 84.06 61.69 -7.11 82.22 62.06 -7.53 83.14 3 0 1000.00 -999 ? >ASP~B2114 63.42 -10.87 88.50 64.54 -11.93 87.06 63.98 -11.40 87.78 2 0 1000.00 -999 ? >TYR~B2115 60.87 -5.82 92.11 59.20 -4.57 93.98 60.04 -5.19 93.05 3 0 1000.00 -999 ? >TRP~B2116 57.56 -3.35 85.92 55.06 -5.78 84.11 56.31 -4.56 85.02 3 0 1000.00 -999 ? >TYR~B2117 57.04 -11.51 86.15 55.35 -13.60 85.42 56.19 -12.55 85.78 3 0 1000.00 -999 ? >GLU~B2118 57.53 -11.19 93.21 59.01 -11.24 94.70 58.27 -11.21 93.95 2 0 1000.00 -999 ? >GLU~B2119 54.76 -4.66 91.88 55.72 -2.77 91.67 55.24 -3.71 91.78 2 0 1000.00 -999 ? >HIS~B2120 52.96 -5.81 87.32 53.48 -3.80 87.06 53.22 -4.80 87.19 3 0 1000.00 -999 ? >ALA~B2121 52.12 -11.32 89.54 53.27 -12.29 89.78 52.70 -11.81 89.66 2 0 1000.00 -999 ? >ARG~B2122 51.95 -9.55 96.60 52.43 -6.56 96.05 52.19 -8.06 96.33 2 0 1000.00 -999 ? >PHE~B2123 48.16 -5.38 91.01 46.22 -3.38 90.70 47.19 -4.38 90.85 3 0 1000.00 -999 ? >PHE~B2124 47.63 -8.76 87.21 48.24 -6.49 85.68 47.93 -7.62 86.45 3 0 1000.00 -999 ? >LYS~B2125 46.82 -12.71 91.67 48.67 -17.26 94.25 47.74 -14.98 92.96 2 0 1000.00 -999 ? >GLU~B2126 45.90 -10.27 96.20 46.99 -8.82 97.28 46.45 -9.54 96.74 2 0 1000.00 -999 ? >GLU~B2127 41.69 -7.64 89.60 42.17 -6.56 87.85 41.93 -7.10 88.73 2 0 1000.00 -999 ? >LEU~B2128 42.87 -13.35 88.94 43.30 -13.35 86.84 43.09 -13.35 87.89 3 0 1000.00 -999 ? >ALA~B2129 41.01 -14.67 92.73 41.64 -14.51 94.09 41.33 -14.59 93.41 2 0 1000.00 -999 ? >PRO~B2130 38.51 -11.15 92.99 38.20 -13.34 93.25 38.35 -12.25 93.12 3 0 1000.00 -999 ? >TYR~B2131 36.63 -12.29 88.37 36.10 -9.55 88.06 36.37 -10.92 88.21 3 0 1000.00 -999 ? >GLN~B2132 35.42 -18.57 91.83 33.44 -19.07 91.34 34.43 -18.82 91.59 2 0 1000.00 -999 ? >LEU.B2133 40.39 -16.88 87.43 41.52 -16.96 85.58 40.95 -16.92 86.51 3 0 1000.00 -999 ? >GLN.B2134 43.85 -21.07 90.73 44.60 -23.05 90.97 44.22 -22.06 90.85 2 0 1000.00 -999 ? >PHE.B2135 48.78 -14.86 88.27 50.84 -13.59 86.86 49.81 -14.23 87.57 3 0 1000.00 -999 ? >TYR.B2136 47.35 -18.16 83.42 45.53 -16.71 81.88 46.44 -17.43 82.65 3 0 1000.00 -999 ? >PRO.B2137 52.97 -19.42 84.95 51.87 -17.53 84.51 52.42 -18.48 84.73 3 0 1000.00 -999 ? >ASP.B2138 52.06 -16.79 79.73 51.05 -18.63 79.66 51.56 -17.71 79.70 2 0 1000.00 -999 ? >MET.B2139 48.14 -14.37 81.27 46.88 -12.25 84.49 47.51 -13.31 82.88 2 0 1000.00 -999 ? >LEU^B2140 46.62 -11.97 77.44 47.21 -13.39 75.90 46.91 -12.68 76.67 3 0 1000.00 -999 ? >LEU^B2141 49.22 -7.57 80.22 49.98 -7.66 82.21 49.60 -7.62 81.21 3 0 1000.00 -999 ? >VAL^B2142 46.14 -5.07 78.29 44.02 -4.90 77.91 45.08 -4.99 78.10 3 0 1000.00 -999 ? >CYH^B2143 48.76 -2.31 78.10 50.82 -4.19 78.50 49.79 -3.25 78.30 2 0 1000.00 -999 ? >GLN^B2144 45.54 1.31 78.14 43.99 2.02 79.39 44.77 1.67 78.76 2 0 1000.00 -999 ? >SER^B2145 50.46 4.23 76.90 52.15 2.80 76.01 51.31 3.52 76.46 2 0 1000.00 -999 ? >PHE^B2146 48.49 7.13 80.21 49.70 6.38 82.64 49.09 6.75 81.43 3 0 1000.00 -999 ? >GLU^B2147 49.26 12.37 76.08 50.10 13.25 74.29 49.68 12.81 75.18 2 0 1000.00 -999 ? >VAL^B2148 48.75 13.52 81.16 49.15 13.93 83.24 48.95 13.72 82.20 3 0 1000.00 -999 ? >VAL^B2149 46.43 15.88 79.38 44.94 15.46 77.82 45.68 15.67 78.60 3 0 1000.00 -999 ? >ASP^B2150 43.63 18.09 81.96 42.71 19.78 82.91 43.17 18.93 82.44 2 0 1000.00 -999 ? >LEU^B2151 46.92 18.96 86.64 48.91 18.17 86.65 47.91 18.56 86.64 3 0 1000.00 -999 ? >TYR.B2152 40.95 18.10 90.22 38.71 18.78 91.79 39.83 18.44 91.00 3 0 1000.00 -999 ? >THR~B2153 43.71 22.25 89.91 44.65 23.22 88.23 44.18 22.74 89.07 2 0 1000.00 -999 ? >GLU~B2154 38.47 22.68 89.13 39.54 21.69 87.60 39.00 22.18 88.36 2 0 1000.00 -999 ? >LYS~B2155 41.53 21.36 94.21 44.58 16.37 93.89 43.06 18.86 94.05 2 0 1000.00 -999 ? >GLU~B2156 45.65 24.46 94.43 46.18 23.85 92.47 45.92 24.16 93.45 2 0 1000.00 -999 ? >GLU~B2157 39.99 26.85 93.02 40.91 28.75 92.82 40.45 27.80 92.92 2 0 1000.00 -999 ? >GLY.B2158 37.93 24.47 98.16 38.70 24.64 98.32 38.32 24.55 98.24 1 0 1000.00 -999 ? >GLY.B2159 39.98 23.22 101.11 39.47 22.64 100.79 39.72 22.93 100.95 1 0 1000.00 -999 ? >SER.B2160 37.84 20.20 101.98 35.73 19.06 102.54 36.79 19.63 102.26 2 0 1000.00 -999 ? >HIS.B2161 39.63 19.54 97.79 38.09 20.70 96.95 38.86 20.12 97.37 3 0 1000.00 -999 ? >HIS.B2162 43.50 14.00 102.21 44.27 12.33 103.22 43.89 13.16 102.72 3 0 1000.00 -999 ? >HIS.B2163 39.28 17.55 106.04 38.95 19.53 105.46 39.11 18.54 105.75 3 0 1000.00 -999 ? >HIS.B2164 44.13 12.13 107.68 45.54 11.68 106.19 44.83 11.91 106.93 3 0 1000.00 -999 ? >HIS.B2165 36.84 11.98 108.66 36.18 13.42 107.29 36.51 12.70 107.97 3 0 1000.00 -999 ? >HIS.B2166 41.26 8.58 114.97 42.51 7.06 115.70 41.88 7.82 115.33 3 0 1000.00 -999 ?