REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 04-MAY-07 2PSB COMPND YERB PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 STRAIN: 168; SOURCE 5 GENE: YERB, BSU06570; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.SEETHARAMAN,Y.CHEN,F.FOROUHAR,D.WANG,Y.FANG,K.CUNNINGHAM, AUTHOR 2 L-C.MA,R.XIA,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST, AUTHOR 3 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 75 8 HET MSE A 121 8 HET MSE A 228 8 >LYS.A 13 -16.06 19.89 69.07 -15.43 14.60 66.50 -15.75 17.24 67.79 2 0 1000.00 -999 ? >LEU.A 14 -11.42 19.43 67.81 -11.62 17.99 66.21 -11.52 18.71 67.01 3 0 1000.00 -999 ? >LYS.A 15 -11.03 23.59 66.38 -12.62 27.43 69.91 -11.83 25.51 68.14 2 0 1000.00 -999 ? >ALA.A 16 -9.41 23.94 62.95 -10.11 24.52 61.73 -9.76 24.23 62.34 2 0 1000.00 -999 ? >PRO.A 17 -5.63 22.25 62.19 -6.28 24.26 62.89 -5.95 23.25 62.54 3 0 1000.00 -999 ? >LEU.A 18 -5.20 27.04 59.01 -3.29 26.08 58.62 -4.25 26.56 58.81 3 0 1000.00 -999 ? >THR.A 19 -8.73 29.14 61.42 -10.77 28.69 60.94 -9.75 28.92 61.18 2 0 1000.00 -999 ? >GLY.A 20 -9.30 28.52 65.11 -9.87 28.35 64.54 -9.59 28.43 64.82 1 0 1000.00 -999 ? >LEU.A 21 -13.67 28.29 63.10 -13.66 30.42 62.65 -13.67 29.35 62.87 3 0 1000.00 -999 ? >LYS.A 22 -14.64 24.66 65.58 -15.40 25.74 70.96 -15.02 25.20 68.27 2 0 1000.00 -999 ? >THR.A 23 -14.94 21.76 63.12 -13.16 22.36 62.04 -14.05 22.06 62.58 2 0 1000.00 -999 ? >GLU~A 24 -17.72 18.19 61.50 -18.61 17.96 59.60 -18.17 18.07 60.55 2 0 1000.00 -999 ? >GLN~A 25 -12.53 13.52 65.53 -10.50 13.42 64.91 -11.51 13.47 65.22 2 0 1000.00 -999 ? >LYS~A 26 -12.25 14.28 60.21 -14.52 17.72 57.93 -13.39 16.00 59.07 2 0 1000.00 -999 ? >VAL~A 27 -10.98 17.73 59.17 -11.41 19.82 59.60 -11.19 18.77 59.39 3 0 1000.00 -999 ? >THR~A 28 -8.49 17.48 62.04 -8.56 17.13 64.18 -8.52 17.30 63.11 2 0 1000.00 -999 ? >GLU~A 29 -6.48 13.16 61.49 -7.29 11.24 61.84 -6.89 12.20 61.66 2 0 1000.00 -999 ? >ARG~A 30 -9.77 17.91 54.08 -12.21 19.60 54.78 -10.99 18.75 54.43 2 0 1000.00 -999 ? >ARG.A 31 -0.51 16.32 53.27 2.22 15.92 51.96 0.86 16.12 52.62 2 0 1000.00 -999 ? >PRO.A 32 -2.31 21.65 56.11 -3.23 20.66 54.33 -2.77 21.16 55.22 3 0 1000.00 -999 ? >VAL^A 33 -3.47 22.00 50.24 -4.72 20.83 48.85 -4.10 21.41 49.54 3 0 1000.00 -999 ? >ALA^A 34 -1.59 25.13 49.07 -0.20 25.42 49.65 -0.90 25.28 49.36 2 0 1000.00 -999 ? >VAL^A 35 -2.53 26.36 45.60 -4.33 25.61 44.62 -3.43 25.98 45.11 3 0 1000.00 -999 ? >VAL^A 36 -0.66 29.01 43.62 1.33 29.30 42.86 0.34 29.15 43.24 3 0 1000.00 -999 ? >VAL^A 37 -3.43 31.24 42.31 -5.47 31.09 43.10 -4.45 31.16 42.70 3 0 1000.00 -999 ? >ASN.A 38 -3.80 33.17 37.99 -3.05 34.31 36.34 -3.43 33.74 37.16 2 0 1000.00 -999 ? >ASN.A 39 -3.31 37.73 41.69 -4.34 39.46 42.40 -3.82 38.59 42.04 2 0 1000.00 -999 ? >HIS~A 40 -2.69 38.95 34.46 -2.80 40.18 32.76 -2.74 39.56 33.61 3 0 1000.00 -999 ? >PRO~A 41 -4.60 42.88 36.00 -5.53 40.87 36.26 -5.07 41.87 36.13 3 0 1000.00 -999 ? >LYS~A 42 -7.57 38.68 33.56 -8.48 39.72 28.26 -8.02 39.20 30.91 2 0 1000.00 -999 ? >ALA~A 43 -7.74 35.90 36.16 -6.48 35.35 36.83 -7.11 35.62 36.50 2 0 1000.00 -999 ? >ARG~A 44 -8.15 40.73 39.56 -5.78 42.66 39.76 -6.97 41.70 39.66 2 0 1000.00 -999 ? >PRO.A 45 -14.76 36.45 39.27 -12.59 36.94 39.22 -13.67 36.70 39.25 3 0 1000.00 -999 ? >GLN.A 46 -8.35 34.29 41.16 -8.26 36.28 41.93 -8.30 35.29 41.54 2 0 1000.00 -999 ? >SER.A 47 -12.40 30.23 42.13 -13.39 29.60 39.99 -12.90 29.91 41.06 2 0 1000.00 -999 ? >GLY.A 48 -12.28 28.88 45.69 -12.14 29.60 45.61 -12.21 29.24 45.65 1 0 1000.00 -999 ? >LEU.A 49 -10.21 33.13 47.06 -8.21 33.30 46.22 -9.21 33.22 46.64 3 0 1000.00 -999 ? >SER.A 50 -13.67 31.96 50.00 -15.66 31.10 48.88 -14.67 31.53 49.44 2 0 1000.00 -999 ? >LYS.A 51 -12.87 28.45 51.25 -17.15 28.52 49.32 -15.01 28.49 50.29 2 0 1000.00 -999 ? >ALA.A 52 -9.18 29.18 51.95 -8.23 29.93 50.98 -8.70 29.56 51.47 2 0 1000.00 -999 ? >ASP.A 53 -7.59 28.45 56.47 -8.94 26.80 56.54 -8.27 27.62 56.50 2 0 1000.00 -999 ? >ILE^A 54 -3.66 31.14 55.27 -2.70 31.06 56.22 -3.18 31.10 55.75 3 0 1000.00 -999 ? >VAL^A 55 -4.21 33.49 51.45 -5.71 33.93 49.94 -4.96 33.71 50.70 3 0 1000.00 -999 ? >ILE^A 56 0.45 34.29 51.25 0.91 33.70 52.00 0.68 33.99 51.63 3 0 1000.00 -999 ? >GLU^A 57 -1.11 39.78 46.81 -2.64 41.25 46.67 -1.88 40.52 46.74 2 0 1000.00 -999 ? >ALA^A 58 3.20 38.69 46.92 4.21 37.68 47.51 3.71 38.19 47.21 2 0 1000.00 -999 ? >LEU^A 59 5.95 41.22 43.80 5.61 43.35 43.57 5.78 42.28 43.68 3 0 1000.00 -999 ? >ALA.A 60 5.56 37.52 41.16 4.42 36.53 40.94 4.99 37.02 41.05 2 0 1000.00 -999 ? >GLU.A 61 5.01 38.05 35.01 6.49 36.63 34.47 5.75 37.34 34.74 2 0 1000.00 -999 ? >GLY.A 62 6.76 42.21 37.13 6.39 41.84 37.76 6.58 42.02 37.44 1 0 1000.00 -999 ? >GLN.A 63 4.06 46.87 39.74 5.99 47.00 40.64 5.03 46.93 40.19 2 0 1000.00 -999 ? >ILE.A 64 1.32 40.85 37.94 -0.14 41.15 37.64 0.59 41.00 37.79 3 0 1000.00 -999 ? >THR^A 65 1.04 39.86 42.42 0.01 41.25 43.68 0.53 40.56 43.05 2 0 1000.00 -999 ? >ARG^A 66 1.00 33.46 40.58 3.17 33.99 38.48 2.08 33.72 39.53 2 0 1000.00 -999 ? >PHE^A 67 -3.83 35.54 45.43 -5.12 37.97 44.92 -4.48 36.75 45.18 3 0 1000.00 -999 ? >LEU^A 68 0.37 30.96 48.47 1.27 29.00 48.81 0.82 29.98 48.64 3 0 1000.00 -999 ? >ALA^A 69 -4.30 29.95 48.92 -5.53 29.97 48.02 -4.91 29.96 48.47 2 0 1000.00 -999 ? >ILE^A 70 -2.96 27.74 52.90 -1.65 27.44 53.52 -2.30 27.59 53.21 3 0 1000.00 -999 ? >PHE^A 71 -7.95 25.57 50.00 -8.35 27.30 47.86 -8.15 26.43 48.93 3 0 1000.00 -999 ? >GLN.A 72 -6.00 22.20 57.33 -7.53 21.44 58.61 -6.77 21.82 57.97 2 0 1000.00 -999 ? >SER.A 73 -10.72 23.53 57.19 -11.55 25.78 57.40 -11.14 24.66 57.30 2 0 1000.00 -999 ? >GLN.A 74 -14.23 25.63 54.92 -15.41 27.35 54.49 -14.82 26.49 54.71 2 0 1000.00 -999 ? >MET?A 75 -11.80 22.23 50.62 -8.86 20.76 50.99 -10.33 21.50 50.81 2 0 1000.00 -999 ? >PRO.A 76 -10.57 24.32 46.94 -12.45 23.66 47.93 -11.51 23.99 47.43 3 0 1000.00 -999 ? >GLU.A 77 -17.22 23.04 44.85 -17.91 21.10 45.30 -17.56 22.07 45.07 2 0 1000.00 -999 ? >THR^A 78 -12.81 24.10 41.57 -14.13 25.11 40.17 -13.47 24.61 40.87 2 0 1000.00 -999 ? >VAL^A 79 -9.86 26.35 42.34 -8.20 25.75 43.66 -9.03 26.05 43.00 3 0 1000.00 -999 ? >GLY.A 80 -7.86 28.67 40.09 -8.48 29.11 40.43 -8.17 28.89 40.26 1 0 1000.00 -999 ? >PRO.A 81 -7.86 31.73 36.60 -7.25 30.28 38.18 -7.56 31.00 37.39 3 0 1000.00 -999 ? >VAL.A 82 -3.57 28.12 38.65 -3.43 26.06 39.29 -3.50 27.09 38.97 3 0 1000.00 -999 ? >ARG.A 83 0.51 32.14 36.14 1.63 33.41 33.60 1.07 32.77 34.87 2 0 1000.00 -999 ? >SER.A 84 3.54 29.39 38.15 4.32 29.89 35.93 3.93 29.64 37.04 2 0 1000.00 -999 ? >ALA.A 85 5.41 28.53 41.34 5.68 27.09 41.75 5.54 27.81 41.54 2 0 1000.00 -999 ? >ARG~A 86 8.44 32.94 40.85 6.97 33.79 38.30 7.70 33.37 39.58 2 0 1000.00 -999 ? >GLU~A 87 13.02 29.60 44.78 13.64 30.68 43.09 13.33 30.14 43.94 2 0 1000.00 -999 ? >TYR~A 88 8.58 34.22 46.97 8.12 35.53 44.54 8.35 34.87 45.75 3 0 1000.00 -999 ? >PHE~A 89 4.26 31.55 46.03 3.05 34.02 45.48 3.65 32.78 45.75 3 0 1000.00 -999 ? >VAL~A 90 7.28 26.78 48.08 8.57 25.47 46.91 7.93 26.13 47.50 3 0 1000.00 -999 ? >THR~A 91 8.72 28.04 51.36 10.50 29.22 51.77 9.61 28.63 51.56 2 0 1000.00 -999 ? >LEU~A 92 4.62 30.57 51.76 5.04 32.68 51.95 4.83 31.63 51.85 3 0 1000.00 -999 ? >SER~A 93 3.50 26.26 51.53 2.76 24.42 50.15 3.13 25.34 50.84 2 0 1000.00 -999 ? >ASN~A 94 7.50 24.22 53.30 7.95 22.88 51.71 7.72 23.55 52.51 2 0 1000.00 -999 ? >GLY~A 95 5.11 26.16 56.72 4.71 25.52 56.32 4.91 25.84 56.52 1 0 1000.00 -999 ? >PHE.A 96 0.73 25.65 56.88 0.50 28.30 57.77 0.61 26.97 57.32 3 0 1000.00 -999 ? >ASP.A 97 4.14 19.67 55.84 4.94 17.91 54.97 4.54 18.79 55.40 2 0 1000.00 -999 ? >SER.A 98 1.04 21.26 52.37 0.93 23.66 52.87 0.99 22.46 52.62 2 0 1000.00 -999 ? >ILE^A 99 -0.70 18.65 48.71 -1.36 17.49 48.33 -1.03 18.07 48.52 3 0 1000.00 -999 ? >PHE^A 100 3.70 23.78 46.07 4.42 26.33 45.11 4.06 25.06 45.59 3 0 1000.00 -999 ? >VAL^A 101 -0.36 22.73 43.65 -2.36 21.92 43.50 -1.36 22.33 43.58 3 0 1000.00 -999 ? >HIS^A 102 3.25 24.29 40.88 4.57 22.67 40.66 3.91 23.48 40.77 3 0 1000.00 -999 ? >HIS.A 103 -0.22 25.05 35.08 -0.76 24.24 33.23 -0.49 24.64 34.16 3 0 1000.00 -999 ? >GLY.A 104 4.79 26.01 35.69 4.62 25.90 36.56 4.71 25.95 36.12 1 0 1000.00 -999 ? >TRP.A 105 9.11 25.08 36.37 8.80 21.56 38.11 8.96 23.32 37.24 3 0 1000.00 -999 ? >SER~A 106 10.77 29.61 37.81 11.15 30.30 40.11 10.96 29.95 38.96 2 0 1000.00 -999 ? >PRO~A 107 14.68 29.61 35.82 13.66 28.47 37.43 14.17 29.04 36.62 3 0 1000.00 -999 ? >GLY~A 108 14.86 28.23 41.21 14.22 27.90 40.79 14.54 28.07 41.00 1 0 1000.00 -999 ? >ALA~A 109 11.46 26.75 42.04 10.13 27.36 41.65 10.79 27.06 41.85 2 0 1000.00 -999 ? >LYS~A 110 12.07 23.86 39.65 16.13 22.55 36.12 14.10 23.20 37.88 2 0 1000.00 -999 ? >LYS~A 111 15.34 22.72 41.21 20.11 22.78 39.78 17.73 22.75 40.49 2 0 1000.00 -999 ? >GLN~A 112 13.47 25.00 46.53 13.13 27.08 46.86 13.30 26.04 46.69 2 0 1000.00 -999 ? >LEU~A 113 9.66 21.45 43.35 8.08 22.64 44.23 8.87 22.04 43.79 3 0 1000.00 -999 ? >GLU~A 114 12.47 19.23 39.63 13.15 19.16 37.62 12.81 19.20 38.63 2 0 1000.00 -999 ? >SER~A 115 15.27 18.34 44.99 16.95 20.00 44.38 16.11 19.17 44.69 2 0 1000.00 -999 ? >GLY.A 116 12.41 17.07 47.12 12.55 17.84 47.10 12.48 17.45 47.11 1 0 1000.00 -999 ? >ALA.A 117 11.31 20.35 48.70 11.42 21.74 48.06 11.37 21.05 48.38 2 0 1000.00 -999 ? >ALA.A 118 7.66 19.29 48.77 6.97 20.65 48.93 7.31 19.97 48.85 2 0 1000.00 -999 ? >ASP.A 119 3.93 16.17 48.36 4.85 14.71 49.56 4.39 15.44 48.96 2 0 1000.00 -999 ? >TYR^A 120 5.85 19.16 42.93 7.88 18.08 41.32 6.87 18.62 42.12 3 0 1000.00 -999 ? >MET?A 121 1.30 18.75 41.56 -2.91 18.55 41.45 -0.81 18.65 41.50 2 0 1000.00 -999 ? >ASN^A 122 3.85 20.26 37.84 4.72 21.95 36.87 4.28 21.11 37.35 2 0 1000.00 -999 ? >GLY~A 123 -0.19 21.58 35.91 0.60 21.30 35.80 0.20 21.44 35.85 1 0 1000.00 -999 ? >LEU~A 124 3.94 20.96 33.43 4.98 22.83 33.08 4.46 21.90 33.26 3 0 1000.00 -999 ? >ASP~A 125 2.72 16.32 35.28 4.69 16.95 35.55 3.71 16.64 35.41 2 0 1000.00 -999 ? >PHE~A 126 -1.50 16.09 36.72 0.01 14.63 38.57 -0.74 15.36 37.64 3 0 1000.00 -999 ? >ASP~A 127 -1.77 20.50 31.08 -2.78 22.16 30.27 -2.28 21.33 30.67 2 0 1000.00 -999 ? >GLY.A 128 -5.55 17.69 30.07 -5.55 17.58 30.90 -5.55 17.64 30.48 1 0 1000.00 -999 ? >SER.A 129 -6.70 15.43 32.90 -4.51 14.46 33.49 -5.61 14.95 33.19 2 0 1000.00 -999 ? >LEU.A 130 -5.53 15.91 37.55 -5.76 13.81 38.10 -5.64 14.86 37.83 3 0 1000.00 -999 ? >PHE.A 131 -3.93 21.15 36.33 -2.57 22.14 38.58 -3.25 21.64 37.46 3 0 1000.00 -999 ? >TRP^A 132 -11.45 23.25 33.58 -11.89 22.01 37.28 -11.67 22.63 35.43 3 0 1000.00 -999 ? >ARG^A 133 -5.88 24.31 30.14 -3.26 25.92 29.80 -4.57 25.12 29.97 2 0 1000.00 -999 ? >ALA.A 134 -11.73 26.99 30.98 -11.79 28.07 32.04 -11.76 27.53 31.51 2 0 1000.00 -999 ? >ASP.A 135 -14.54 27.17 27.08 -16.42 27.39 27.98 -15.48 27.28 27.53 2 0 1000.00 -999 ? >PHE.A 136 -14.95 31.55 31.47 -13.59 31.28 33.89 -14.27 31.42 32.68 3 0 1000.00 -999 ? >SER.A 137 -10.98 32.46 29.27 -11.11 33.51 31.44 -11.05 32.98 30.35 2 0 1000.00 -999 ? >LYS.A 138 -7.77 32.18 27.26 -7.05 35.33 22.33 -7.41 33.76 24.80 2 0 1000.00 -999 ? >PRO.A 139 -4.72 29.14 26.53 -4.97 30.93 27.83 -4.84 30.03 27.18 3 0 1000.00 -999 ? >PRO.A 140 -0.76 32.59 30.60 -2.69 31.65 29.97 -1.73 32.12 30.29 3 0 1000.00 -999 ? >HIS.A 141 -4.63 34.84 32.47 -2.93 36.08 32.37 -3.78 35.46 32.42 3 0 1000.00 -999 ? >ASN.A 142 -8.21 29.47 30.57 -6.94 28.31 29.29 -7.58 28.89 29.93 2 0 1000.00 -999 ? >SER^A 143 -6.07 26.74 33.98 -4.10 25.48 34.63 -5.08 26.11 34.30 2 0 1000.00 -999 ? >TYR^A 144 -9.93 26.86 36.64 -10.60 29.55 36.26 -10.26 28.20 36.45 3 0 1000.00 -999 ? >THR^A 145 -8.27 21.96 38.94 -6.82 21.17 40.33 -7.54 21.57 39.63 2 0 1000.00 -999 ? >SER^A 146 -10.44 20.77 41.83 -11.52 18.76 40.97 -10.98 19.76 41.40 2 0 1000.00 -999 ? >TYR~A 147 -10.29 18.67 47.72 -9.38 17.14 49.88 -9.84 17.90 48.80 3 0 1000.00 -999 ? >ASP~A 148 -12.76 15.84 43.10 -13.33 13.81 42.88 -13.04 14.82 42.99 2 0 1000.00 -999 ? >TYR~A 149 -9.90 16.72 38.84 -11.94 16.24 36.98 -10.92 16.48 37.91 3 0 1000.00 -999 ? >ILE~A 150 -6.17 18.27 44.39 -5.84 19.54 44.81 -6.00 18.91 44.60 3 0 1000.00 -999 ? >LYS~A 151 -6.93 14.00 45.56 -12.38 14.20 47.99 -9.65 14.10 46.78 2 0 1000.00 -999 ? >LYS~A 152 -6.72 11.79 42.48 -10.96 8.78 43.35 -8.84 10.28 42.91 2 0 1000.00 -999 ? >ALA~A 153 -3.28 13.20 41.72 -2.97 14.66 41.34 -3.13 13.93 41.53 2 0 1000.00 -999 ? >ALA~A 154 -2.26 12.46 45.31 -2.95 13.01 46.55 -2.61 12.73 45.93 2 0 1000.00 -999 ? >GLU~A 155 -5.96 8.78 45.61 -7.97 8.65 44.96 -6.96 8.72 45.29 2 0 1000.00 -999 ? >GLN~A 156 -2.63 9.13 40.00 -2.55 10.00 38.05 -2.59 9.57 39.03 2 0 1000.00 -999 ? >LYS~A 157 1.99 9.99 43.51 3.86 11.83 39.42 2.92 10.91 41.47 2 0 1000.00 -999 ? >GLY~A 158 1.39 8.24 46.81 1.42 9.05 46.67 1.41 8.64 46.74 1 0 1000.00 -999 ? >TYR.A 159 1.69 13.38 46.93 3.58 14.39 45.13 2.64 13.88 46.03 3 0 1000.00 -999 ? >LYS.A 160 -0.44 11.32 52.11 3.62 12.42 51.12 1.59 11.87 51.61 2 0 1000.00 -999 ? >LEU.A 161 -5.01 12.57 51.53 -5.46 12.77 49.43 -5.23 12.67 50.48 3 0 1000.00 -999 ? >LYS.A 162 -4.12 12.95 56.07 -9.35 12.28 56.56 -6.73 12.62 56.31 2 0 1000.00 -999 ? >GLN.A 163 -0.63 16.21 57.22 1.29 17.02 56.73 0.33 16.62 56.98 2 0 1000.00 -999 ? >GLU.A 164 -3.20 15.07 63.27 -2.92 14.04 65.10 -3.06 14.56 64.19 2 0 1000.00 -999 ? >THR.A 165 -0.71 20.23 61.38 -1.81 21.34 59.84 -1.26 20.78 60.61 2 0 1000.00 -999 ? >ASN.A 166 1.82 22.76 64.69 1.99 23.55 66.67 1.91 23.16 65.68 2 0 1000.00 -999 ? >PRO.A 167 -2.61 24.14 66.87 -1.87 24.52 64.81 -2.24 24.33 65.84 3 0 1000.00 -999 ? >LEU.A 168 -2.35 29.76 63.53 -1.92 29.38 61.45 -2.13 29.57 62.49 3 0 1000.00 -999 ? >LEU.A 169 -0.95 31.80 68.23 -0.63 32.28 70.32 -0.79 32.04 69.28 3 0 1000.00 -999 ? >PHE.A 170 -6.61 31.25 66.18 -6.21 30.51 63.50 -6.41 30.88 64.84 3 0 1000.00 -999 ? >GLN.A 171 -7.87 36.93 69.42 -8.04 39.04 69.52 -7.96 37.99 69.47 2 0 1000.00 -999 ? >THR.A 172 -10.43 34.76 72.71 -10.61 33.91 74.72 -10.52 34.34 73.72 2 0 1000.00 -999 ? >ASN.A 179 -14.97 50.49 69.70 -16.48 50.86 68.24 -15.72 50.67 68.97 2 0 1000.00 -999 ? >GLU.A 180 -10.64 52.72 68.23 -11.80 52.39 69.97 -11.22 52.55 69.10 2 0 1000.00 -999 ? >SER.A 181 -12.24 50.97 62.94 -13.81 50.37 61.17 -13.02 50.67 62.05 2 0 1000.00 -999 ? >TYR.A 182 -7.73 52.49 62.27 -7.48 54.42 64.28 -7.61 53.46 63.27 3 0 1000.00 -999 ? >ASN^A 183 -10.17 51.01 55.88 -12.20 50.88 56.54 -11.18 50.95 56.21 2 0 1000.00 -999 ? >VAL^A 184 -6.01 49.85 54.84 -4.65 48.16 55.16 -5.33 49.01 55.00 3 0 1000.00 -999 ? >ARG^A 185 -7.12 52.35 51.72 -9.98 51.25 51.85 -8.55 51.80 51.79 2 0 1000.00 -999 ? >VAL^A 186 -1.76 48.47 49.62 -1.09 46.57 50.48 -1.42 47.52 50.05 3 0 1000.00 -999 ? >ASP^A 187 -0.01 51.34 46.28 0.76 51.83 44.39 0.38 51.59 45.34 2 0 1000.00 -999 ? >TYR.A 188 1.49 45.12 45.42 1.37 43.40 47.62 1.43 44.26 46.52 3 0 1000.00 -999 ? >GLY.A 189 1.90 49.41 41.22 2.31 49.59 41.88 2.11 49.50 41.55 1 0 1000.00 -999 ? >THR.A 190 4.66 51.74 40.02 6.36 51.37 38.72 5.51 51.55 39.37 2 0 1000.00 -999 ? >ASN.A 191 6.45 55.26 37.25 7.73 56.34 38.56 7.09 55.80 37.90 2 0 1000.00 -999 ? >ASN.A 192 3.72 53.37 33.61 5.16 51.80 33.66 4.44 52.58 33.63 2 0 1000.00 -999 ? >VAL.A 193 1.41 50.41 36.16 2.89 48.84 35.91 2.15 49.62 36.03 3 0 1000.00 -999 ? >THR.A 194 -1.10 50.36 39.00 -3.08 51.25 39.11 -2.09 50.80 39.06 2 0 1000.00 -999 ? >ASN.A 195 -0.94 46.50 41.41 -1.69 44.58 41.98 -1.31 45.54 41.70 2 0 1000.00 -999 ? >LEU^A 196 -4.88 50.13 44.19 -5.48 51.57 45.70 -5.18 50.85 44.94 3 0 1000.00 -999 ? >VAL^A 197 -5.53 46.52 47.09 -4.81 44.47 47.40 -5.17 45.50 47.24 3 0 1000.00 -999 ? >GLU^A 198 -8.43 49.51 47.99 -9.76 51.05 47.35 -9.10 50.28 47.67 2 0 1000.00 -999 ? >TYR^A 199 -7.51 44.35 53.01 -5.96 42.55 51.52 -6.74 43.45 52.27 3 0 1000.00 -999 ? >ASN^A 200 -13.45 48.24 53.48 -12.44 49.20 51.85 -12.95 48.72 52.67 2 0 1000.00 -999 ? >TYR^A 201 -13.40 46.17 60.38 -14.12 44.59 62.59 -13.76 45.38 61.49 3 0 1000.00 -999 ? >ASP^A 202 -18.05 44.88 57.51 -20.12 45.22 57.31 -19.08 45.05 57.41 2 0 1000.00 -999 ? >LYS.A 203 -18.25 46.87 61.96 -20.16 50.55 61.34 -19.20 48.71 61.65 2 0 1000.00 -999 ? >LYS.A 204 -21.61 45.17 61.53 -22.83 50.34 61.92 -22.22 47.75 61.72 2 0 1000.00 -999 ? >ALA.A 205 -20.39 41.98 59.84 -19.99 41.90 58.38 -20.19 41.94 59.11 2 0 1000.00 -999 ? >GLU.A 206 -18.87 41.74 64.03 -19.28 40.62 65.77 -19.08 41.18 64.90 2 0 1000.00 -999 ? >PHE^A 207 -16.59 40.04 57.55 -18.75 40.15 55.77 -17.67 40.10 56.66 3 0 1000.00 -999 ? >TYR^A 208 -10.87 43.42 57.59 -9.70 44.55 59.86 -10.28 43.99 58.73 3 0 1000.00 -999 ? >THR^A 209 -13.80 43.12 52.64 -15.83 43.58 52.01 -14.81 43.35 52.33 2 0 1000.00 -999 ? >ARG^A 210 -8.26 40.87 48.97 -6.65 41.21 46.36 -7.45 41.04 47.66 2 0 1000.00 -999 ? >SER^A 211 -11.07 44.86 46.46 -11.05 47.25 46.83 -11.06 46.06 46.64 2 0 1000.00 -999 ? >SER^A 212 -8.34 45.14 43.87 -8.80 43.03 42.77 -8.57 44.09 43.32 2 0 1000.00 -999 ? >ASP.A 213 -7.56 47.23 40.01 -5.52 46.67 39.98 -6.54 46.95 39.99 2 0 1000.00 -999 ? >GLY.A 214 -11.43 49.21 42.24 -11.36 48.45 42.25 -11.39 48.83 42.24 1 0 1000.00 -999 ? >VAL^A 215 -13.46 45.99 42.12 -13.84 45.07 40.18 -13.65 45.53 41.15 3 0 1000.00 -999 ? >ILE^A 216 -15.88 44.08 45.95 -16.93 43.46 46.70 -16.41 43.77 46.32 3 0 1000.00 -999 ? >THR.A 217 -12.76 40.69 45.53 -10.76 40.15 46.12 -11.76 40.42 45.83 2 0 1000.00 -999 ? >THR.A 218 -15.31 37.95 44.97 -16.90 37.81 43.53 -16.11 37.88 44.25 2 0 1000.00 -999 ? >ASP.A 219 -15.44 33.23 45.65 -14.76 31.24 45.27 -15.10 32.23 45.46 2 0 1000.00 -999 ? >ARG.A 220 -15.71 31.77 37.47 -14.96 34.18 35.72 -15.34 32.98 36.60 2 0 1000.00 -999 ? >GLU.A 221 -15.83 28.52 42.39 -16.46 27.87 40.44 -16.15 28.20 41.42 2 0 1000.00 -999 ? >THR.A 222 -20.20 31.88 44.96 -19.05 31.97 46.78 -19.63 31.92 45.87 2 0 1000.00 -999 ? >GLY.A 223 -20.54 35.25 43.27 -20.34 35.07 44.10 -20.44 35.16 43.69 1 0 1000.00 -999 ? >LYS.A 224 -20.12 36.47 46.86 -24.27 32.84 50.03 -22.20 34.66 48.44 2 0 1000.00 -999 ? >PRO.A 225 -19.00 40.46 48.12 -18.03 38.44 48.09 -18.51 39.45 48.10 3 0 1000.00 -999 ? >VAL.A 226 -14.62 36.99 50.24 -12.88 35.83 49.54 -13.75 36.41 49.89 3 0 1000.00 -999 ? >ALA.A 227 -14.27 37.83 53.92 -15.63 37.84 54.64 -14.95 37.83 54.28 2 0 1000.00 -999 ? >MET?A 228 -11.36 37.50 56.32 -9.95 39.87 53.71 -10.66 38.68 55.02 2 0 1000.00 -999 ? >GLN.A 229 -12.80 37.26 61.01 -13.45 36.07 59.36 -13.12 36.67 60.19 2 0 1000.00 -999 ? >ASN^A 230 -6.15 38.23 60.53 -7.10 37.22 62.16 -6.63 37.72 61.35 2 0 1000.00 -999 ? >ILE^A 231 -5.40 42.83 57.01 -6.14 42.49 55.80 -5.77 42.66 56.40 3 0 1000.00 -999 ? >PHE^A 232 0.46 39.25 59.09 2.91 38.94 60.39 1.69 39.10 59.74 3 0 1000.00 -999 ? >ILE^A 233 0.79 44.66 55.89 0.30 45.78 55.15 0.54 45.22 55.52 3 0 1000.00 -999 ? >VAL^A 234 4.62 41.80 56.01 5.12 39.74 56.60 4.87 40.77 56.30 3 0 1000.00 -999 ? >GLU^A 235 9.22 45.79 54.80 9.69 47.68 55.64 9.46 46.74 55.22 2 0 1000.00 -999 ? >ALA.A 236 10.33 41.43 53.35 9.77 40.06 53.01 10.05 40.74 53.18 2 0 1000.00 -999 ? >SER^A 237 13.48 42.14 51.35 15.11 42.60 53.07 14.30 42.37 52.21 2 0 1000.00 -999 ? >HIS^A 238 10.47 42.09 47.34 8.60 41.66 48.18 9.54 41.88 47.76 3 0 1000.00 -999 ? >HIS^A 239 17.50 41.09 47.97 17.89 41.96 49.84 17.70 41.52 48.91 3 0 1000.00 -999 ? >ILE^A 240 17.42 41.12 41.05 17.80 42.41 40.55 17.61 41.76 40.80 3 0 1000.00 -999 ? >ILE.A 241 18.53 35.76 43.04 17.75 35.42 43.04 18.14 35.59 43.04 3 0 1000.00 -999 ? >ASP.A 242 17.00 35.94 37.86 16.82 34.76 36.14 16.91 35.35 37.00 2 0 1000.00 -999 ? >GLN.A 243 22.15 36.09 34.75 23.67 37.59 34.97 22.91 36.84 34.86 2 0 1000.00 -999 ? >ASP.A 244 15.52 36.95 33.30 16.30 35.61 31.86 15.91 36.28 32.58 2 0 1000.00 -999 ? >GLY.A 245 15.68 40.13 36.73 15.53 39.36 36.81 15.61 39.75 36.77 1 0 1000.00 -999 ? >ARG.A 246 13.02 34.14 37.01 12.05 32.22 34.83 12.53 33.18 35.92 2 0 1000.00 -999 ? >ARG^A 247 10.98 40.04 41.24 8.98 42.32 41.69 9.98 41.18 41.46 2 0 1000.00 -999 ? >ASP^A 248 14.72 35.66 45.92 14.29 34.11 47.28 14.51 34.88 46.60 2 0 1000.00 -999 ? >ILE^A 249 10.45 37.46 48.93 9.19 38.22 48.90 9.82 37.84 48.91 3 0 1000.00 -999 ? >ASP^A 250 15.08 37.90 52.57 16.05 37.17 54.30 15.57 37.54 53.43 2 0 1000.00 -999 ? >LEU.A 251 10.37 34.40 53.81 8.62 34.96 52.70 9.49 34.68 53.26 3 0 1000.00 -999 ? >GLU.A 252 15.31 32.28 57.58 16.39 30.70 56.69 15.85 31.49 57.13 2 0 1000.00 -999 ? >SER.A 253 15.66 37.56 58.18 16.90 39.65 57.93 16.28 38.61 58.06 2 0 1000.00 -999 ? >GLY.A 254 12.52 38.73 59.96 12.92 39.13 59.31 12.72 38.93 59.63 1 0 1000.00 -999 ? >GLY^A 255 11.39 42.34 59.89 10.85 41.95 60.37 11.12 42.15 60.13 1 0 1000.00 -999 ? >LYS^A 256 8.47 44.68 60.42 10.64 47.70 61.79 9.55 46.19 61.11 2 0 1000.00 -999 ? >GLY^A 257 4.78 44.61 59.63 4.85 45.02 60.32 4.81 44.82 59.98 1 0 1000.00 -999 ? >LEU^A 258 0.68 46.80 59.45 2.01 48.46 59.08 1.34 47.63 59.26 3 0 1000.00 -999 ? >LEU^A 259 -1.27 42.78 62.98 -2.00 40.78 63.33 -1.63 41.78 63.16 3 0 1000.00 -999 ? >PHE^A 260 -4.77 46.36 59.46 -3.04 48.36 58.56 -3.90 47.36 59.01 3 0 1000.00 -999 ? >GLN^A 261 -6.15 42.10 64.70 -5.35 40.58 65.97 -5.75 41.34 65.33 2 0 1000.00 -999 ? >HIS.A 262 -11.58 42.46 66.49 -12.01 40.52 67.18 -11.79 41.49 66.83 3 0 1000.00 -999 ? >GLY.A 263 -10.95 47.50 62.90 -10.36 47.09 63.33 -10.66 47.29 63.12 1 0 1000.00 -999 ? >ASN^A 264 -7.51 46.98 66.25 -8.67 47.61 67.91 -8.09 47.29 67.08 2 0 1000.00 -999 ? >VAL^A 265 -4.26 48.30 63.66 -3.36 50.18 63.01 -3.81 49.24 63.34 3 0 1000.00 -999 ? >ILE^A 266 -1.23 45.70 66.00 -1.49 44.82 67.10 -1.36 45.26 66.55 3 0 1000.00 -999 ? >GLU^A 267 3.17 50.35 63.76 4.55 51.91 64.12 3.86 51.13 63.94 2 0 1000.00 -999 ? >THR^A 268 4.60 44.90 64.61 3.79 42.91 64.27 4.19 43.91 64.44 2 0 1000.00 -999 ? >ASP^A 269 8.81 42.78 64.53 9.62 44.67 65.00 9.21 43.73 64.76 2 0 1000.00 -999 ? >TRP^A 270 7.81 40.97 59.26 10.13 38.25 57.63 8.97 39.61 58.45 3 0 1000.00 -999 ? >LYS^A 271 10.08 36.36 62.64 13.59 38.10 66.75 11.83 37.23 64.70 2 0 1000.00 -999 ? >GLN^A 272 10.40 31.48 58.90 11.74 30.80 57.40 11.07 31.14 58.15 2 0 1000.00 -999 ? >VAL^A 273 9.23 30.17 63.22 8.65 30.70 65.24 8.94 30.44 64.23 3 0 1000.00 -999 ? >ASN.A 274 8.38 25.86 62.63 9.37 25.34 64.44 8.87 25.60 63.53 2 0 1000.00 -999 ? >GLY.A 275 8.55 27.93 58.15 8.23 28.27 58.77 8.39 28.10 58.46 1 0 1000.00 -999 ? >ARG^A 276 3.30 28.00 60.96 1.54 25.63 61.84 2.42 26.81 61.40 2 0 1000.00 -999 ? >ILE^A 277 5.48 35.05 58.09 5.80 35.87 56.99 5.64 35.46 57.54 3 0 1000.00 -999 ? >VAL^A 278 4.97 34.99 62.88 5.14 33.46 64.42 5.06 34.22 63.65 3 0 1000.00 -999 ? >PRO^A 279 1.70 37.64 64.02 3.91 37.79 63.75 2.80 37.72 63.89 3 0 1000.00 -999 ? >VAL^A 280 5.77 39.33 67.19 7.54 38.13 66.77 6.66 38.73 66.98 3 0 1000.00 -999 ? >LYS^A 281 5.67 42.39 69.39 7.64 46.81 67.92 6.65 44.60 68.65 2 0 1000.00 -999 ? >ASP.A 282 6.36 43.84 73.53 5.70 45.71 72.80 6.03 44.77 73.16 2 0 1000.00 -999 ? >GLY.A 283 8.96 39.79 72.80 8.21 39.89 72.60 8.59 39.84 72.70 1 0 1000.00 -999 ? >LYS^A 284 5.75 37.87 72.21 2.88 39.25 77.09 4.31 38.56 74.65 2 0 1000.00 -999 ? >TRP^A 285 5.83 34.10 69.45 4.91 30.78 67.54 5.37 32.44 68.50 3 0 1000.00 -999 ? >LEU.A 286 0.62 39.56 67.55 1.05 41.58 68.15 0.83 40.57 67.85 3 0 1000.00 -999 ? >PRO.A 287 -3.32 36.96 70.07 -1.94 36.54 68.37 -2.63 36.75 69.22 3 0 1000.00 -999 ? >PHE.A 288 -3.55 35.32 63.20 -1.26 35.69 61.59 -2.41 35.51 62.39 3 0 1000.00 -999 ? >VAL.A 289 -8.70 36.38 65.52 -10.11 38.07 65.40 -9.41 37.22 65.46 3 0 1000.00 -999 ? >PRO.A 290 -10.95 32.88 67.03 -10.23 33.69 65.08 -10.59 33.29 66.06 3 0 1000.00 -999 ? >GLY.A 291 -11.32 33.00 61.00 -10.52 32.88 61.10 -10.92 32.94 61.05 1 0 1000.00 -999 ? >LYS.A 292 -9.75 33.71 57.63 -11.94 29.57 55.59 -10.85 31.64 56.61 2 0 1000.00 -999 ? >THR^A 293 -6.41 35.51 57.32 -4.92 35.46 58.90 -5.67 35.48 58.11 2 0 1000.00 -999 ? >TRP^A 294 -7.72 36.88 52.73 -6.74 37.78 49.03 -7.23 37.33 50.88 3 0 1000.00 -999 ? >ILE^A 295 -0.24 36.96 54.70 0.71 36.42 55.72 0.23 36.69 55.21 3 0 1000.00 -999 ? >ASN^A 296 -0.52 42.13 52.00 -2.22 42.03 50.78 -1.37 42.08 51.39 2 0 1000.00 -999 ? >ILE^A 297 4.71 39.45 51.15 5.53 38.38 51.35 5.12 38.92 51.25 3 0 1000.00 -999 ? >VAL^A 298 5.39 44.05 50.51 4.12 45.36 51.73 4.75 44.71 51.12 3 0 1000.00 -999 ? >PRO.A 299 8.21 45.77 47.64 8.25 45.06 49.75 8.23 45.42 48.69 3 0 1000.00 -999 ? >ASP~A 300 8.57 49.66 50.74 8.85 51.49 51.78 8.71 50.57 51.26 2 0 1000.00 -999 ? >LEU~A 301 6.38 48.91 56.08 4.57 48.30 57.09 5.48 48.60 56.59 3 0 1000.00 -999 ? >ASP~A 302 6.49 53.17 52.38 6.44 55.20 52.96 6.47 54.19 52.67 2 0 1000.00 -999 ? >ALA.A 303 3.15 50.69 50.41 3.44 49.37 49.74 3.30 50.03 50.08 2 0 1000.00 -999 ? >ALA^A 304 0.50 50.44 53.12 0.61 49.44 54.26 0.55 49.94 53.69 2 0 1000.00 -999 ? >SER^A 305 -1.71 53.32 54.27 -0.63 54.52 52.46 -1.17 53.92 53.37 2 0 1000.00 -999 ? >ILE^A 306 -4.08 53.01 58.49 -3.17 53.01 59.63 -3.62 53.01 59.06 3 0 1000.00 -999 ? >SER^A 307 -7.56 55.28 57.14 -7.06 55.71 54.80 -7.31 55.49 55.97 2 0 1000.00 -999 ? >LYS.A 308 -10.42 55.91 59.57 -10.46 59.56 64.24 -10.44 57.74 61.90 2 0 1000.00 -999 ?