REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 26-MAR-08 3CNW COMPND PROTEIN XOXI; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS ATCC 14579; SOURCE 3 ORGANISM_TAXID: 226900; SOURCE 4 STRAIN: DSM 31; SOURCE 5 GENE: BC_3411; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR A.P.KUZIN,M.ABASHIDZE,J.SEETHARAMAN,H.WANG,C.CICCOSANTI, AUTHOR 2 L.MAO,R.XIAO,R.NAIR,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 3 8 HET MSE A 10 8 HET MSE A 77 8 HET MSE B 1 8 HET MSE B 3 8 HET MSE B 10 8 HET MSE B 77 8 >MET?A 3 13.68 -13.62 64.50 13.77 -11.34 68.15 13.72 -12.48 66.32 2 0 1000.00 -999 ? >ALA^A 4 11.34 -12.34 61.82 9.98 -12.98 61.56 10.66 -12.66 61.69 2 0 1000.00 -999 ? >HIS^A 5 13.51 -8.51 61.51 14.89 -8.97 63.02 14.20 -8.74 62.26 3 0 1000.00 -999 ? >THR^A 6 8.74 -6.66 58.61 6.61 -7.04 58.46 7.68 -6.85 58.54 2 0 1000.00 -999 ? >THR^A 7 8.27 -3.04 57.65 9.97 -1.79 58.11 9.12 -2.41 57.88 2 0 1000.00 -999 ? >THR^A 8 5.78 -1.05 55.62 3.75 -1.81 55.37 4.77 -1.43 55.49 2 0 1000.00 -999 ? >SER^A 9 6.08 2.50 54.36 8.49 2.60 54.50 7.28 2.55 54.43 2 0 1000.00 -999 ? >MET?A 10 3.46 4.88 53.02 0.49 3.65 51.54 1.97 4.27 52.28 2 0 1000.00 -999 ? >GLU^A 11 5.62 8.62 50.35 6.38 9.23 48.46 6.00 8.92 49.41 2 0 1000.00 -999 ? >ILE^A 12 0.44 10.53 54.73 0.26 9.76 55.02 0.35 10.14 54.87 3 0 1000.00 -999 ? >PHE.A 13 -1.08 13.83 49.61 -0.44 12.85 47.04 -0.76 13.34 48.32 3 0 1000.00 -999 ? >GLY.A 14 0.26 15.85 55.31 1.02 15.58 54.97 0.64 15.72 55.14 1 0 1000.00 -999 ? >SER~A 15 3.28 17.55 56.91 2.61 18.96 58.78 2.94 18.25 57.85 2 0 1000.00 -999 ? >PRO~A 16 7.10 15.65 57.87 5.05 15.75 58.73 6.08 15.70 58.30 3 0 1000.00 -999 ? >GLU~A 17 5.51 19.00 62.91 6.89 19.10 61.29 6.20 19.05 62.10 2 0 1000.00 -999 ? >GLN~A 18 -0.26 18.60 59.24 -1.49 18.95 57.53 -0.88 18.77 58.39 2 0 1000.00 -999 ? >VAL~A 19 0.36 13.08 60.60 0.99 11.82 58.95 0.67 12.45 59.78 3 0 1000.00 -999 ? >TRP~A 20 3.97 13.83 66.77 5.09 10.11 67.48 4.53 11.97 67.12 3 0 1000.00 -999 ? >GLN~A 21 -0.31 17.25 65.99 -0.56 17.56 68.08 -0.44 17.40 67.04 2 0 1000.00 -999 ? >LEU~A 22 -3.59 12.10 63.24 -5.20 10.65 63.38 -4.40 11.38 63.31 3 0 1000.00 -999 ? >ILE~A 23 -0.52 8.12 63.88 0.07 8.06 62.60 -0.22 8.09 63.24 3 0 1000.00 -999 ? >GLY~A 24 1.49 9.61 67.84 0.73 9.50 68.01 1.11 9.56 67.92 1 0 1000.00 -999 ? >GLY.A 25 -0.88 9.01 70.74 -0.62 8.43 70.20 -0.75 8.72 70.47 1 0 1000.00 -999 ? >PHE.A 26 0.78 3.92 73.89 1.50 1.23 74.23 1.14 2.57 74.06 3 0 1000.00 -999 ? >ASN.A 27 -4.79 6.15 74.07 -6.66 5.26 74.50 -5.73 5.70 74.28 2 0 1000.00 -999 ? >SER~A 28 -5.03 6.92 69.36 -4.20 9.12 69.95 -4.61 8.02 69.66 2 0 1000.00 -999 ? >LEU~A 29 -4.70 2.35 67.63 -2.66 1.61 67.44 -3.68 1.98 67.53 3 0 1000.00 -999 ? >PRO~A 30 -9.06 4.13 69.18 -8.24 3.84 67.13 -8.65 3.98 68.16 3 0 1000.00 -999 ? >ASP~A 31 -7.87 8.55 65.81 -8.55 9.22 67.68 -8.21 8.88 66.74 2 0 1000.00 -999 ? >TRP~A 32 -4.33 6.50 64.28 -1.68 4.08 62.64 -3.01 5.29 63.46 3 0 1000.00 -999 ? >LEU.A 33 -5.34 1.49 63.30 -4.38 -0.43 63.14 -4.86 0.53 63.22 3 0 1000.00 -999 ? >PRO.A 34 -8.96 1.00 59.02 -8.85 0.55 61.20 -8.90 0.77 60.11 3 0 1000.00 -999 ? >TYR.A 35 -6.57 -4.89 63.24 -6.16 -7.43 64.35 -6.36 -6.16 63.79 3 0 1000.00 -999 ? >ILE.A 36 -7.05 -0.83 67.01 -6.74 -1.94 67.91 -6.90 -1.39 67.46 3 0 1000.00 -999 ? >PRO.A 37 -12.50 -2.21 66.05 -11.32 -0.50 66.85 -11.91 -1.36 66.45 3 0 1000.00 -999 ? >SER^A 38 -11.27 0.45 70.69 -12.30 0.08 72.85 -11.79 0.26 71.77 2 0 1000.00 -999 ? >SER^A 39 -8.35 1.43 72.91 -6.02 2.16 72.79 -7.18 1.80 72.85 2 0 1000.00 -999 ? >LYS^A 40 -7.82 2.16 76.61 -9.28 1.57 81.95 -8.55 1.87 79.28 2 0 1000.00 -999 ? >LEU^A 41 -4.20 4.63 78.49 -3.01 5.22 76.79 -3.61 4.93 77.64 3 0 1000.00 -999 ? >THR^A 42 -3.72 2.04 82.12 -4.14 -0.10 81.95 -3.93 0.97 82.03 2 0 1000.00 -999 ? >GLU~A 43 0.29 -0.04 84.16 1.67 -0.24 85.74 0.98 -0.14 84.95 2 0 1000.00 -999 ? >GLY~A 44 -0.57 6.13 83.83 -0.61 5.61 83.23 -0.59 5.87 83.53 1 0 1000.00 -999 ? >GLY~A 45 -0.51 5.81 80.05 -0.11 5.24 80.41 -0.31 5.53 80.23 1 0 1000.00 -999 ? >ARG.A 46 4.81 3.66 82.39 4.37 3.20 85.37 4.59 3.43 83.88 2 0 1000.00 -999 ? >VAL^A 47 -0.13 0.37 78.78 -0.08 -1.45 79.98 -0.11 -0.54 79.38 3 0 1000.00 -999 ? >ARG^A 48 -1.72 0.92 72.66 -0.07 1.32 70.11 -0.89 1.12 71.39 2 0 1000.00 -999 ? >HIS^A 49 -6.17 -3.05 78.46 -5.20 -3.57 80.25 -5.69 -3.31 79.36 3 0 1000.00 -999 ? >LEU^A 50 -5.90 -2.95 71.32 -4.40 -1.45 71.06 -5.15 -2.20 71.19 3 0 1000.00 -999 ? >ALA^A 51 -9.89 -4.68 70.91 -11.30 -4.20 71.24 -10.59 -4.44 71.08 2 0 1000.00 -999 ? >ASN.A 52 -8.57 -7.34 67.13 -9.40 -9.28 67.42 -8.99 -8.31 67.28 2 0 1000.00 -999 ? >PRO.A 53 -11.15 -6.03 63.38 -11.84 -6.64 65.40 -11.50 -6.33 64.39 3 0 1000.00 -999 ? >ASP.A 54 -12.32 -11.43 66.40 -12.30 -11.83 64.35 -12.31 -11.63 65.38 2 0 1000.00 -999 ? >GLY.A 55 -13.29 -8.73 70.23 -12.65 -9.08 69.94 -12.97 -8.91 70.08 1 0 1000.00 -999 ? >ASP.A 56 -8.89 -10.91 70.30 -9.32 -12.96 69.92 -9.11 -11.93 70.11 2 0 1000.00 -999 ? >THR^A 57 -7.96 -8.24 73.78 -8.38 -7.83 75.88 -8.17 -8.04 74.83 2 0 1000.00 -999 ? >ILE^A 58 -4.29 -6.45 71.49 -3.96 -6.59 70.18 -4.12 -6.52 70.83 3 0 1000.00 -999 ? >ILE^A 59 -2.38 -6.08 77.13 -2.89 -6.14 78.45 -2.64 -6.11 77.79 3 0 1000.00 -999 ? >GLU^A 60 0.10 -3.96 72.33 0.08 -3.18 70.36 0.09 -3.57 71.35 2 0 1000.00 -999 ? >ARG^A 61 5.93 -2.15 79.46 4.31 -2.79 81.98 5.12 -2.47 80.72 2 0 1000.00 -999 ? >LEU^A 62 4.59 3.10 75.94 5.14 4.94 74.99 4.87 4.02 75.47 3 0 1000.00 -999 ? >GLU^A 63 8.95 -1.30 74.81 9.55 -2.22 76.63 9.25 -1.76 75.72 2 0 1000.00 -999 ? >VAL^A 64 10.06 4.41 73.83 12.14 4.27 73.12 11.10 4.34 73.48 3 0 1000.00 -999 ? >PHE^A 65 6.43 9.20 73.14 4.97 11.46 72.25 5.70 10.33 72.69 3 0 1000.00 -999 ? >ASN^A 66 11.28 10.50 70.54 12.55 12.18 70.54 11.92 11.34 70.54 2 0 1000.00 -999 ? >ASP.A 67 7.05 14.64 71.18 5.43 15.71 70.32 6.24 15.17 70.75 2 0 1000.00 -999 ? >LYS.A 68 10.24 15.74 68.40 11.80 19.80 66.41 11.02 17.77 67.41 2 0 1000.00 -999 ? >GLU.A 69 13.88 12.73 67.44 15.57 11.53 67.88 14.73 12.13 67.66 2 0 1000.00 -999 ? >ARG.A 70 7.14 14.28 63.12 9.60 15.14 61.52 8.37 14.71 62.32 2 0 1000.00 -999 ? >TYR^A 71 10.70 7.33 67.26 12.86 7.19 69.05 11.78 7.26 68.15 3 0 1000.00 -999 ? >TYR^A 72 4.71 5.23 69.62 2.29 4.13 68.75 3.50 4.68 69.18 3 0 1000.00 -999 ? >THR^A 73 8.24 1.84 70.18 10.26 1.04 69.90 9.25 1.44 70.04 2 0 1000.00 -999 ? >TYR^A 74 3.94 -0.77 70.55 2.87 -1.71 68.13 3.40 -1.24 69.34 3 0 1000.00 -999 ? >SER^A 75 5.95 -4.33 72.93 6.76 -4.24 75.22 6.36 -4.29 74.08 2 0 1000.00 -999 ? >ILE^A 76 2.80 -7.90 72.35 1.77 -8.55 71.52 2.29 -8.23 71.94 3 0 1000.00 -999 ? >MET?A 77 2.51 -7.98 76.98 2.08 -4.75 79.65 2.29 -6.36 78.32 2 0 1000.00 -999 ? >ASN^A 78 -1.11 -10.55 77.28 -2.13 -12.43 77.24 -1.62 -11.49 77.26 2 0 1000.00 -999 ? >ALA.A 79 -2.35 -10.88 72.83 -1.77 -10.00 71.73 -2.06 -10.44 72.28 2 0 1000.00 -999 ? >PRO.A 80 -5.33 -12.30 69.91 -3.67 -13.14 71.13 -4.50 -12.72 70.52 3 0 1000.00 -999 ? >PHE.A 81 -1.23 -10.93 67.58 -2.82 -8.75 66.87 -2.02 -9.84 67.22 3 0 1000.00 -999 ? >PRO.A 82 0.42 -16.34 65.31 0.70 -15.79 67.45 0.56 -16.06 66.38 3 0 1000.00 -999 ? >VAL^A 83 4.44 -14.56 68.35 4.04 -12.77 67.12 4.24 -13.66 67.73 3 0 1000.00 -999 ? >THR^A 84 6.66 -13.65 71.29 7.82 -15.07 72.47 7.24 -14.36 71.88 2 0 1000.00 -999 ? >ASN^A 85 10.68 -11.77 71.36 11.24 -13.43 72.56 10.96 -12.60 71.96 2 0 1000.00 -999 ? >TYR^A 86 5.15 -7.74 68.71 3.94 -6.06 66.83 4.54 -6.90 67.77 3 0 1000.00 -999 ? >LEU^A 87 10.22 -5.15 69.27 11.09 -3.65 70.56 10.66 -4.40 69.92 3 0 1000.00 -999 ? >SER^A 88 7.20 -2.51 66.91 5.31 -2.13 65.47 6.26 -2.32 66.19 2 0 1000.00 -999 ? >THR^A 89 7.99 1.11 66.13 9.97 1.67 65.51 8.98 1.39 65.82 2 0 1000.00 -999 ? >ILE^A 90 4.57 3.81 64.29 3.33 4.52 64.23 3.95 4.16 64.26 3 0 1000.00 -999 ? >GLN^A 91 10.18 7.83 62.57 12.23 7.49 62.12 11.20 7.66 62.35 2 0 1000.00 -999 ? >VAL^A 92 6.86 9.76 60.71 4.95 10.80 60.96 5.90 10.28 60.84 3 0 1000.00 -999 ? >LYS^A 93 9.72 10.76 58.42 13.20 5.48 57.78 11.46 8.12 58.10 2 0 1000.00 -999 ? >GLU^A 94 11.60 15.40 57.10 12.76 17.10 56.62 12.18 16.25 56.86 2 0 1000.00 -999 ? >GLY.A 95 8.24 13.24 52.72 8.82 13.84 52.81 8.53 13.54 52.76 1 0 1000.00 -999 ? >THR.A 96 9.06 14.53 49.24 8.19 13.10 47.89 8.62 13.81 48.57 2 0 1000.00 -999 ? >GLU.A 97 5.79 17.51 47.87 7.00 18.60 46.51 6.40 18.05 47.19 2 0 1000.00 -999 ? >SER.A 98 7.26 20.02 53.01 6.47 22.23 52.40 6.86 21.12 52.71 2 0 1000.00 -999 ? >ASN.A 99 2.54 20.05 52.82 2.13 19.84 50.73 2.34 19.94 51.78 2 0 1000.00 -999 ? >THR.A 100 3.86 15.30 52.75 4.41 15.21 50.65 4.13 15.26 51.70 2 0 1000.00 -999 ? >SER^A 101 5.48 12.63 54.84 3.68 12.75 56.47 4.58 12.69 55.65 2 0 1000.00 -999 ? >LEU^A 102 8.07 8.78 54.38 8.66 6.93 53.48 8.37 7.86 53.93 3 0 1000.00 -999 ? >VAL^A 103 5.26 6.91 57.71 3.41 7.19 58.81 4.34 7.05 58.26 3 0 1000.00 -999 ? >GLU^A 104 9.11 4.30 57.24 11.18 3.89 56.87 10.14 4.09 57.06 2 0 1000.00 -999 ? >TRP^A 105 4.21 -0.42 63.01 0.28 -0.20 63.12 2.25 -0.31 63.06 3 0 1000.00 -999 ? >SER^A 106 8.26 -1.89 61.47 10.01 -0.61 62.53 9.13 -1.25 62.00 2 0 1000.00 -999 ? >GLY^A 107 8.14 -5.10 63.46 8.78 -5.15 62.97 8.46 -5.12 63.22 1 0 1000.00 -999 ? >THR^A 108 10.35 -7.77 64.98 12.44 -7.39 65.36 11.40 -7.58 65.17 2 0 1000.00 -999 ? >PHE^A 109 7.17 -10.59 64.82 6.61 -10.02 62.11 6.89 -10.31 63.47 3 0 1000.00 -999 ? >THR^A 110 9.64 -14.59 67.31 10.93 -15.50 68.81 10.28 -15.04 68.06 2 0 1000.00 -999 ? >PRO^A 111 8.30 -16.95 63.80 7.50 -16.29 65.78 7.90 -16.62 64.79 3 0 1000.00 -999 ? >VAL.A 112 5.29 -19.26 67.95 5.43 -19.13 70.13 5.36 -19.20 69.04 3 0 1000.00 -999 ? >GLU.A 113 2.53 -22.65 68.99 3.87 -24.32 69.10 3.20 -23.48 69.04 2 0 1000.00 -999 ? >VAL.A 114 3.24 -20.52 63.11 2.14 -18.73 63.73 2.69 -19.63 63.42 3 0 1000.00 -999 ? >SER~A 115 5.77 -20.12 60.33 4.73 -19.78 58.19 5.25 -19.95 59.26 2 0 1000.00 -999 ? >ASP~A 116 9.22 -16.84 59.48 10.48 -17.45 61.07 9.85 -17.15 60.28 2 0 1000.00 -999 ? >GLU~A 117 6.99 -17.76 54.82 8.31 -18.78 56.14 7.65 -18.27 55.48 2 0 1000.00 -999 ? >GLU~A 118 1.95 -18.96 58.09 1.58 -20.84 59.03 1.77 -19.90 58.56 2 0 1000.00 -999 ? >ALA~A 119 3.65 -14.16 61.20 4.80 -14.40 62.17 4.23 -14.28 61.69 2 0 1000.00 -999 ? >ILE~A 120 6.11 -11.93 57.70 7.42 -11.68 57.18 6.76 -11.81 57.44 3 0 1000.00 -999 ? >ASN~A 121 1.12 -12.88 55.91 2.12 -13.53 54.15 1.62 -13.21 55.03 2 0 1000.00 -999 ? >LEU~A 122 -0.39 -11.91 60.96 -1.79 -11.71 62.60 -1.09 -11.81 61.78 3 0 1000.00 -999 ? >PHE~A 123 2.46 -8.69 63.17 1.77 -9.77 65.67 2.12 -9.23 64.42 3 0 1000.00 -999 ? >HIS~A 124 3.39 -6.49 55.28 4.17 -5.09 53.93 3.78 -5.79 54.61 3 0 1000.00 -999 ? >GLY~A 125 -1.48 -6.93 56.87 -1.08 -6.54 57.49 -1.28 -6.74 57.18 1 0 1000.00 -999 ? >ILE~A 126 -1.98 -5.38 61.46 -2.27 -5.89 62.64 -2.13 -5.64 62.05 3 0 1000.00 -999 ? >TYR~A 127 2.61 -3.20 60.30 3.97 -4.27 62.54 3.29 -3.74 61.42 3 0 1000.00 -999 ? >SER~A 128 -0.81 -1.99 55.68 -1.43 -2.65 53.38 -1.12 -2.32 54.53 2 0 1000.00 -999 ? >ASP~A 129 -5.08 -2.73 57.82 -7.03 -2.18 58.34 -6.06 -2.45 58.08 2 0 1000.00 -999 ? >GLY~A 130 -3.59 1.19 59.07 -3.28 1.09 58.35 -3.44 1.14 58.71 1 0 1000.00 -999 ? >LEU~A 131 0.26 2.52 56.35 2.04 2.72 57.57 1.15 2.62 56.96 3 0 1000.00 -999 ? >LYS~A 132 -3.55 2.74 53.88 -2.41 2.80 49.39 -2.98 2.77 51.64 2 0 1000.00 -999 ? >ALA~A 133 -6.47 4.10 55.92 -7.04 3.51 57.19 -6.76 3.81 56.55 2 0 1000.00 -999 ? >LEU~A 134 -2.81 6.65 57.79 -1.80 8.08 59.07 -2.30 7.36 58.43 3 0 1000.00 -999 ? >GLN~A 135 -2.12 7.48 51.20 -1.37 6.19 49.68 -1.75 6.84 50.44 2 0 1000.00 -999 ? >GLN~A 136 -7.65 5.59 51.47 -7.49 6.51 49.53 -7.57 6.05 50.50 2 0 1000.00 -999 ? >ALA~A 137 -7.80 9.90 55.62 -7.37 9.61 57.06 -7.59 9.75 56.34 2 0 1000.00 -999 ? >PHE~A 138 -3.65 13.15 56.20 -3.11 13.80 58.88 -3.38 13.47 57.54 3 0 1000.00 -999 ? >LEU~A 139 -6.44 11.09 50.14 -5.86 10.81 48.09 -6.15 10.95 49.12 3 0 1000.00 -999 ? >ASP~A 140 -10.62 12.98 53.07 -11.86 11.50 52.23 -11.24 12.24 52.65 2 0 1000.00 -999 ? >LEU.A 141 -7.52 17.91 51.00 -7.67 18.13 48.86 -7.59 18.02 49.93 3 0 1000.00 -999 ? >GLU.A 142 -14.13 18.41 52.51 -15.09 17.76 54.29 -14.61 18.08 53.40 2 0 1000.00 -999 ? >HIS.A 143 -12.98 23.08 52.28 -15.06 23.36 52.24 -14.02 23.22 52.26 3 0 1000.00 -999 ? >HIS.A 144 -9.34 26.80 51.31 -11.04 28.02 51.40 -10.19 27.41 51.35 3 0 1000.00 -999 ? >MET?B 1 17.59 31.85 76.19 20.30 30.08 76.91 18.94 30.96 76.55 2 0 1000.00 -999 ? >ASN.B 2 17.14 32.97 80.65 17.69 33.85 82.52 17.42 33.41 81.59 2 0 1000.00 -999 ? >MET?B 3 17.91 28.76 81.12 16.34 27.47 78.43 17.13 28.12 79.77 2 0 1000.00 -999 ? >ALA^B 4 18.14 28.42 84.89 17.17 29.09 85.83 17.66 28.75 85.36 2 0 1000.00 -999 ? >HIS^B 5 20.44 24.46 84.40 20.78 24.52 82.33 20.61 24.49 83.37 3 0 1000.00 -999 ? >THR^B 6 17.83 22.91 89.31 16.03 23.17 90.49 16.93 23.04 89.90 2 0 1000.00 -999 ? >THR^B 7 17.90 19.27 90.32 19.70 18.15 89.91 18.80 18.71 90.12 2 0 1000.00 -999 ? >THR^B 8 17.41 17.03 93.32 15.56 17.12 94.43 16.48 17.08 93.88 2 0 1000.00 -999 ? >SER^B 9 18.33 13.39 93.84 20.15 13.65 92.25 19.24 13.52 93.05 2 0 1000.00 -999 ? >MET?B 10 17.09 11.08 96.57 14.28 12.69 99.28 15.68 11.88 97.92 2 0 1000.00 -999 ? >GLU^B 11 19.93 7.26 98.40 20.71 5.97 96.91 20.32 6.61 97.65 2 0 1000.00 -999 ? >ILE^B 12 13.23 5.60 96.47 12.30 6.56 96.96 12.76 6.08 96.72 3 0 1000.00 -999 ? >PHE.B 13 13.94 0.65 101.51 14.52 -1.87 102.63 14.23 -0.61 102.07 3 0 1000.00 -999 ? >GLY.B 14 12.75 0.10 96.48 13.53 0.44 96.30 13.14 0.27 96.39 1 0 1000.00 -999 ? >SER~B 15 14.26 -1.48 93.38 12.73 -3.02 92.26 13.50 -2.25 92.82 2 0 1000.00 -999 ? >PRO~B 16 16.92 0.54 90.60 14.73 0.48 90.98 15.83 0.51 90.79 3 0 1000.00 -999 ? >GLU~B 17 13.25 -2.73 86.93 15.18 -3.17 87.66 14.22 -2.95 87.29 2 0 1000.00 -999 ? >GLN~B 18 8.45 -2.28 93.31 7.55 -4.03 92.47 8.00 -3.15 92.89 2 0 1000.00 -999 ? >VAL~B 19 10.03 2.53 91.92 11.43 3.77 93.09 10.73 3.15 92.51 3 0 1000.00 -999 ? >TRP~B 20 9.54 2.30 84.82 9.91 6.05 83.70 9.73 4.17 84.26 3 0 1000.00 -999 ? >GLN~B 21 6.59 -1.27 87.49 5.42 -1.17 85.70 6.01 -1.22 86.60 2 0 1000.00 -999 ? >LEU~B 22 5.16 3.60 92.05 3.83 5.11 92.90 4.50 4.35 92.48 3 0 1000.00 -999 ? >ILE~B 23 7.36 7.68 89.82 8.55 7.74 90.62 7.95 7.71 90.22 3 0 1000.00 -999 ? >GLY~B 24 6.81 6.28 85.39 6.09 6.35 85.68 6.45 6.32 85.53 1 0 1000.00 -999 ? >GLY.B 25 3.22 6.96 84.35 3.75 7.56 84.66 3.49 7.26 84.51 1 0 1000.00 -999 ? >PHE.B 26 2.80 12.18 80.99 3.28 14.86 80.28 3.04 13.52 80.64 3 0 1000.00 -999 ? >ASN.B 27 -1.91 9.98 83.52 -3.75 10.84 84.13 -2.83 10.41 83.82 2 0 1000.00 -999 ? >SER~B 28 0.32 8.90 87.65 0.68 6.64 86.79 0.50 7.77 87.22 2 0 1000.00 -999 ? >LEU~B 29 1.37 13.45 89.24 3.15 14.42 88.47 2.26 13.93 88.85 3 0 1000.00 -999 ? >PRO~B 30 -3.02 12.39 90.04 -1.31 11.65 91.29 -2.16 12.02 90.66 3 0 1000.00 -999 ? >ASP~B 31 -0.17 6.93 92.00 -1.84 6.35 90.82 -1.01 6.64 91.41 2 0 1000.00 -999 ? >TRP~B 32 3.93 9.56 91.44 7.00 11.97 91.95 5.46 10.76 91.69 3 0 1000.00 -999 ? >LEU~B 33 2.53 14.27 93.53 4.28 15.20 92.74 3.40 14.74 93.13 3 0 1000.00 -999 ? >PRO.B 34 2.50 14.77 98.88 0.99 14.26 97.33 1.74 14.51 98.10 3 0 1000.00 -999 ? >TYR.B 35 2.21 18.49 96.85 4.14 18.01 98.84 3.17 18.25 97.84 3 0 1000.00 -999 ? >ILE.B 36 -1.23 15.92 91.86 -0.89 17.06 90.99 -1.06 16.49 91.43 3 0 1000.00 -999 ? >PRO.B 37 -5.91 18.20 93.73 -5.12 16.19 93.21 -5.51 17.20 93.47 3 0 1000.00 -999 ? >SER.B 38 -6.34 14.44 89.81 -8.19 15.68 88.80 -7.26 15.06 89.31 2 0 1000.00 -999 ? >SER^B 39 -4.63 14.08 86.43 -2.44 13.65 85.41 -3.53 13.86 85.92 2 0 1000.00 -999 ? >LYS^B 40 -6.25 13.71 82.99 -12.20 15.93 83.34 -9.22 14.82 83.16 2 0 1000.00 -999 ? >LEU^B 41 -4.14 11.27 79.47 -2.36 10.53 80.40 -3.25 10.90 79.94 3 0 1000.00 -999 ? >THR^B 42 -5.37 14.14 76.26 -6.15 16.14 75.91 -5.76 15.14 76.09 2 0 1000.00 -999 ? >GLU~B 43 -3.49 15.84 72.25 -1.97 17.15 71.60 -2.73 16.50 71.93 2 0 1000.00 -999 ? >GLY~B 44 -4.03 9.72 73.30 -3.68 10.27 73.74 -3.85 9.99 73.52 1 0 1000.00 -999 ? >GLY~B 45 -1.74 10.03 76.31 -1.64 10.60 75.78 -1.69 10.32 76.05 1 0 1000.00 -999 ? >ARG.B 46 1.34 12.55 71.40 -0.69 12.76 69.10 0.33 12.65 70.25 2 0 1000.00 -999 ? >VAL^B 47 -0.87 15.61 77.28 -1.31 17.50 76.33 -1.09 16.56 76.80 3 0 1000.00 -999 ? >ARG^B 48 1.27 14.99 83.37 3.94 14.76 84.83 2.60 14.87 84.10 2 0 1000.00 -999 ? >HIS^B 49 -5.56 18.59 80.73 -5.65 18.81 78.65 -5.61 18.70 79.69 3 0 1000.00 -999 ? >LEU^B 50 -1.74 18.71 86.91 -0.13 17.30 86.56 -0.94 18.00 86.73 3 0 1000.00 -999 ? >ALA.B 51 -5.93 19.92 88.63 -7.19 19.14 88.99 -6.56 19.53 88.81 2 0 1000.00 -999 ? >ASN.B 52 -3.09 23.46 90.35 -2.06 24.52 91.90 -2.58 23.99 91.13 2 0 1000.00 -999 ? >PRO.B 53 -3.17 21.81 95.11 -4.88 22.38 93.80 -4.02 22.09 94.46 3 0 1000.00 -999 ? >ASP.B 54 -4.53 26.97 93.96 -3.41 26.50 95.70 -3.97 26.73 94.83 2 0 1000.00 -999 ? >GLY.B 55 -8.29 26.47 90.98 -7.51 26.26 90.86 -7.90 26.37 90.92 1 0 1000.00 -999 ? >ASP.B 56 -4.15 27.72 88.77 -3.11 26.90 90.41 -3.63 27.31 89.59 2 0 1000.00 -999 ? >THR.B 57 -4.33 24.20 86.14 -5.97 23.12 85.19 -5.15 23.66 85.67 2 0 1000.00 -999 ? >ILE^B 58 -0.12 22.33 85.64 0.88 22.45 86.51 0.38 22.39 86.07 3 0 1000.00 -999 ? >ILE^B 59 -1.94 22.04 79.99 -3.09 22.05 79.08 -2.51 22.05 79.53 3 0 1000.00 -999 ? >GLU^B 60 2.80 20.00 82.50 3.85 19.28 84.17 3.32 19.64 83.33 2 0 1000.00 -999 ? >ARG^B 61 3.87 18.38 73.29 1.24 19.64 72.34 2.56 19.01 72.82 2 0 1000.00 -999 ? >LEU^B 62 4.68 12.98 77.12 5.59 11.10 77.72 5.14 12.04 77.42 3 0 1000.00 -999 ? >GLU^B 63 8.93 17.47 75.75 8.23 18.11 73.86 8.58 17.79 74.81 2 0 1000.00 -999 ? >VAL^B 64 10.47 11.77 75.71 12.61 11.94 75.29 11.54 11.86 75.50 3 0 1000.00 -999 ? >PHE^B 65 7.91 6.90 78.17 7.14 4.68 79.71 7.53 5.79 78.94 3 0 1000.00 -999 ? >ASN^B 66 13.46 5.64 77.73 14.58 3.94 77.12 14.02 4.79 77.43 2 0 1000.00 -999 ? >ASP.B 67 9.78 1.34 79.36 9.12 0.07 80.91 9.45 0.70 80.14 2 0 1000.00 -999 ? >LYS.B 68 13.88 0.45 80.44 12.55 -4.05 81.41 13.22 -1.80 80.92 2 0 1000.00 -999 ? >GLU.B 69 17.74 3.63 79.06 18.67 4.85 77.60 18.20 4.24 78.33 2 0 1000.00 -999 ? >ARG.B 70 14.11 1.85 86.08 17.14 1.36 86.24 15.63 1.60 86.16 2 0 1000.00 -999 ? >TYR^B 71 14.66 8.82 80.91 15.52 8.84 78.24 15.09 8.83 79.58 3 0 1000.00 -999 ? >TYR^B 72 8.28 10.81 82.35 6.67 11.75 84.46 7.48 11.28 83.41 3 0 1000.00 -999 ? >THR^B 73 10.95 14.30 79.89 12.83 15.02 79.09 11.89 14.66 79.49 2 0 1000.00 -999 ? >TYR^B 74 7.22 16.81 82.00 7.57 17.62 84.68 7.40 17.21 83.34 3 0 1000.00 -999 ? >SER^B 75 7.38 20.43 78.78 6.57 20.58 76.50 6.97 20.50 77.64 2 0 1000.00 -999 ? >ILE^B 76 5.07 23.96 81.05 4.74 24.54 82.36 4.90 24.25 81.71 3 0 1000.00 -999 ? >MET?B 77 2.06 24.04 77.50 0.39 20.76 75.43 1.22 22.40 76.46 2 0 1000.00 -999 ? >ASN^B 78 -1.38 26.02 79.40 -2.66 27.53 80.18 -2.02 26.77 79.79 2 0 1000.00 -999 ? >ALA.B 79 0.67 26.61 83.68 1.82 25.72 84.12 1.24 26.16 83.90 2 0 1000.00 -999 ? >PRO.B 80 -0.19 28.02 87.78 0.61 28.82 85.87 0.21 28.42 86.82 3 0 1000.00 -999 ? >PHE.B 81 4.77 26.71 87.17 3.83 24.39 88.42 4.30 25.55 87.80 3 0 1000.00 -999 ? >PRO.B 82 7.19 32.13 88.45 6.21 31.71 86.48 6.70 31.92 87.46 3 0 1000.00 -999 ? >VAL^B 83 8.80 30.76 83.54 9.54 29.17 84.86 9.17 29.96 84.20 3 0 1000.00 -999 ? >THR^B 84 9.06 29.72 79.88 8.46 31.26 78.48 8.76 30.49 79.18 2 0 1000.00 -999 ? >ASN^B 85 12.32 27.72 77.63 12.27 28.87 75.84 12.30 28.30 76.73 2 0 1000.00 -999 ? >TYR^B 86 8.99 23.88 82.96 9.02 22.14 85.18 9.00 23.01 84.07 3 0 1000.00 -999 ? >LEU^B 87 12.78 21.26 79.39 12.92 19.81 77.82 12.85 20.53 78.60 3 0 1000.00 -999 ? >SER^B 88 11.73 18.75 83.26 10.88 18.24 85.49 11.30 18.49 84.38 2 0 1000.00 -999 ? >THR^B 89 12.93 15.19 83.50 14.98 14.66 83.02 13.95 14.93 83.26 2 0 1000.00 -999 ? >ILE^B 90 10.95 12.52 86.76 9.86 11.94 87.36 10.41 12.23 87.06 3 0 1000.00 -999 ? >GLN^B 91 16.89 8.61 85.29 18.69 9.04 84.23 17.79 8.82 84.76 2 0 1000.00 -999 ? >VAL^B 92 15.05 6.50 88.29 13.39 5.35 89.07 14.22 5.92 88.68 3 0 1000.00 -999 ? >LYS^B 93 18.75 5.70 88.61 22.17 10.70 87.71 20.46 8.20 88.16 2 0 1000.00 -999 ? >GLU^B 94 22.24 0.90 90.16 20.95 -0.37 89.06 21.59 0.27 89.61 2 0 1000.00 -999 ? >GLY.B 95 20.49 3.01 94.14 21.10 2.59 93.69 20.80 2.80 93.91 1 0 1000.00 -999 ? >THR.B 96 23.33 2.22 96.52 23.08 3.50 98.24 23.21 2.86 97.38 2 0 1000.00 -999 ? >GLU.B 97 22.27 -1.33 99.36 24.24 -2.05 99.25 23.26 -1.69 99.30 2 0 1000.00 -999 ? >SER.B 98 20.17 -3.63 94.42 20.14 -5.95 95.19 20.16 -4.79 94.80 2 0 1000.00 -999 ? >ASN.B 99 16.60 -3.97 97.61 17.78 -3.56 99.35 17.19 -3.76 98.48 2 0 1000.00 -999 ? >THR.B 100 17.50 0.65 96.38 18.55 1.63 97.96 18.03 1.14 97.17 2 0 1000.00 -999 ? >SER^B 101 17.18 3.41 93.82 14.81 3.86 93.70 15.99 3.64 93.76 2 0 1000.00 -999 ? >LEU^B 102 19.66 7.35 93.21 20.72 9.12 93.85 20.19 8.23 93.53 3 0 1000.00 -999 ? >VAL^B 103 15.55 9.27 91.81 13.40 8.98 91.84 14.48 9.13 91.82 3 0 1000.00 -999 ? >GLU^B 104 18.92 13.23 89.55 20.08 13.98 87.94 19.50 13.61 88.75 2 0 1000.00 -999 ? >TRP^B 105 11.40 16.36 88.24 8.28 16.41 90.66 9.84 16.39 89.45 3 0 1000.00 -999 ? >SER^B 106 15.68 18.00 87.08 17.66 16.63 86.66 16.67 17.32 86.87 2 0 1000.00 -999 ? >GLY^B 107 14.40 21.00 85.16 15.18 21.15 85.30 14.79 21.08 85.23 1 0 1000.00 -999 ? >THR^B 108 15.63 23.79 82.88 16.50 22.78 81.14 16.06 23.29 82.01 2 0 1000.00 -999 ? >PHE^B 109 13.06 26.62 84.80 14.19 26.16 87.32 13.62 26.39 86.06 3 0 1000.00 -999 ? >THR^B 110 13.68 30.68 81.54 13.98 31.55 79.58 13.83 31.12 80.56 2 0 1000.00 -999 ? >PRO^B 111 14.80 32.31 85.37 13.09 32.56 83.96 13.94 32.43 84.66 3 0 1000.00 -999 ? >VAL.B 112 10.11 35.63 83.63 9.15 35.41 81.67 9.63 35.52 82.65 3 0 1000.00 -999 ? >GLU.B 113 6.66 36.90 86.31 5.55 36.25 84.64 6.10 36.57 85.48 2 0 1000.00 -999 ? >VAL.B 114 10.99 36.48 88.84 9.66 34.74 88.94 10.32 35.61 88.89 3 0 1000.00 -999 ? >SER~B 115 14.73 36.19 89.49 15.32 35.70 91.79 15.02 35.94 90.64 2 0 1000.00 -999 ? >ASP~B 116 18.17 33.11 88.02 18.19 33.40 85.92 18.18 33.25 86.97 2 0 1000.00 -999 ? >GLU~B 117 19.32 33.51 93.07 19.80 34.88 91.52 19.56 34.19 92.30 2 0 1000.00 -999 ? >GLU~B 118 13.09 35.12 93.73 12.24 37.02 93.29 12.67 36.07 93.51 2 0 1000.00 -999 ? >ALA~B 119 12.45 30.38 90.11 12.63 30.70 88.63 12.54 30.54 89.37 2 0 1000.00 -999 ? >ILE~B 120 16.74 28.33 91.12 18.10 28.03 90.80 17.42 28.18 90.96 3 0 1000.00 -999 ? >ASN~B 121 13.81 29.26 95.53 15.37 29.42 96.96 14.59 29.34 96.24 2 0 1000.00 -999 ? >LEU~B 122 9.62 28.26 92.39 7.47 28.26 92.10 8.55 28.26 92.24 3 0 1000.00 -999 ? >PHE~B 123 10.30 24.85 89.07 8.29 26.05 87.53 9.29 25.45 88.30 3 0 1000.00 -999 ? >HIS~B 124 15.63 22.71 95.16 16.64 21.27 96.31 16.14 21.99 95.73 3 0 1000.00 -999 ? >GLY~B 125 11.08 23.13 96.51 10.99 22.79 95.74 11.03 22.96 96.12 1 0 1000.00 -999 ? >ILE~B 126 7.84 21.93 93.05 6.72 22.38 92.26 7.28 22.15 92.66 3 0 1000.00 -999 ? >TYR~B 127 11.93 19.48 91.09 11.59 20.48 88.48 11.76 19.98 89.79 3 0 1000.00 -999 ? >SER~B 128 12.39 17.99 96.72 13.68 18.42 98.74 13.03 18.20 97.73 2 0 1000.00 -999 ? >ASP~B 129 7.94 18.97 98.52 8.51 20.57 99.74 8.23 19.77 99.13 2 0 1000.00 -999 ? >GLY~B 130 7.85 15.53 95.73 8.49 15.45 96.24 8.17 15.49 95.98 1 0 1000.00 -999 ? >LEU~B 131 12.15 13.35 95.76 12.78 13.32 93.69 12.46 13.33 94.72 3 0 1000.00 -999 ? >LYS~B 132 10.55 13.28 100.04 12.38 12.77 104.55 11.47 13.02 102.30 2 0 1000.00 -999 ? >ALA~B 133 6.90 12.15 99.79 5.83 12.92 99.03 6.37 12.54 99.41 2 0 1000.00 -999 ? >LEU~B 134 8.64 9.56 96.10 8.79 8.11 94.51 8.72 8.83 95.30 3 0 1000.00 -999 ? >GLN~B 135 12.87 8.59 101.24 14.23 10.03 102.04 13.55 9.31 101.64 2 0 1000.00 -999 ? >GLN~B 136 6.84 9.61 104.36 8.52 10.36 105.43 7.68 9.99 104.90 2 0 1000.00 -999 ? >ALA~B 137 5.59 6.06 100.49 4.90 6.53 99.21 5.24 6.30 99.85 2 0 1000.00 -999 ? >PHE~B 138 8.93 2.83 97.36 8.36 1.53 94.96 8.65 2.18 96.16 3 0 1000.00 -999 ? >LEU~B 139 10.52 3.56 103.83 10.35 5.51 104.70 10.44 4.54 104.27 3 0 1000.00 -999 ? >ASP.B 140 4.91 3.06 103.60 3.06 2.82 104.56 3.99 2.94 104.08 2 0 1000.00 -999 ? >LEU.B 141 6.77 -2.77 102.68 8.87 -2.62 102.16 7.82 -2.69 102.42 3 0 1000.00 -999 ?