REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 08-NOV-08 3F7E COMPND PYRIDOXAMINE 5'-PHOSPHATE OXIDASE-RELATED, FMN- COMPND 3 BINDING; COMPND 4 CHAIN: A, B; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; SOURCE 3 ORGANISM_TAXID: 1772; SOURCE 4 GENE: MSMEG_3380; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET AUTHOR C.J.JACKSON HET MSE A 34 16 HET MSE A 65 8 HET MSE B 34 16 HET MSE B 65 8 >VAL.A 2 -6.70 6.61 5.36 -6.38 8.76 5.13 -6.54 7.68 5.25 3 0 1000.00 -999 ? >ALA.A 3 -3.74 5.29 3.35 -3.83 4.14 2.36 -3.78 4.72 2.85 2 0 1000.00 -999 ? >VAL.A 4 -0.63 7.45 2.52 1.05 8.09 3.71 0.21 7.77 3.11 3 0 1000.00 -999 ? >PRO.A 5 -0.98 9.89 -1.12 -0.43 7.74 -0.59 -0.70 8.82 -0.85 3 0 1000.00 -999 ? >GLU.A 6 2.29 2.58 -3.72 1.37 1.36 -5.26 1.83 1.97 -4.49 2 0 1000.00 -999 ? >GLY.A 7 5.62 5.92 -2.02 5.08 6.33 -1.68 5.35 6.13 -1.85 1 0 1000.00 -999 ? >TYR~A 8 4.01 10.65 -2.18 4.25 11.44 -4.86 4.13 11.04 -3.52 3 0 1000.00 -999 ? >GLU~A 9 4.66 6.67 5.35 3.69 4.95 6.13 4.17 5.81 5.74 2 0 1000.00 -999 ? >SER~A 10 8.93 8.72 3.03 10.98 9.28 1.89 9.95 9.00 2.46 2 0 1000.00 -999 ? >LEU~A 11 7.36 13.35 2.35 7.91 14.47 0.60 7.64 13.91 1.48 3 0 1000.00 -999 ? >LEU~A 12 5.31 11.33 6.88 3.42 12.33 6.44 4.36 11.83 6.66 3 0 1000.00 -999 ? >GLU~A 13 8.81 7.51 7.48 9.17 5.57 6.70 8.99 6.54 7.09 2 0 1000.00 -999 ? >ARG~A 14 12.74 12.47 3.30 13.80 14.53 1.26 13.27 13.50 2.28 2 0 1000.00 -999 ? >PRO.A 15 15.41 14.75 9.15 13.15 14.92 9.03 14.28 14.83 9.09 3 0 1000.00 -999 ? >LEU.A 16 10.79 17.77 6.02 11.93 17.05 4.31 11.36 17.41 5.16 3 0 1000.00 -999 ? >TYR.A 17 10.68 23.03 9.37 12.64 23.88 11.14 11.66 23.46 10.25 3 0 1000.00 -999 ? >GLY^A 18 5.59 20.70 8.29 5.93 21.37 8.69 5.76 21.04 8.49 1 0 1000.00 -999 ? >HIS^A 19 5.11 25.07 6.35 7.13 25.56 6.05 6.12 25.32 6.20 3 0 1000.00 -999 ? >LEU^A 20 0.75 22.69 11.50 -0.62 21.35 12.54 0.06 22.02 12.02 3 0 1000.00 -999 ? >ALA^A 21 -2.71 25.22 9.43 -3.24 25.33 8.01 -2.97 25.28 8.72 2 0 1000.00 -999 ? >THR^A 22 -5.49 25.74 11.93 -4.30 25.83 13.75 -4.90 25.78 12.84 2 0 1000.00 -999 ? >VAL^A 23 -8.60 27.95 11.84 -10.13 27.58 10.28 -9.37 27.77 11.06 3 0 1000.00 -999 ? >ARG.A 24 -7.03 33.75 13.86 -4.65 34.75 15.54 -5.84 34.25 14.70 2 0 1000.00 -999 ? >PRO.A 25 -11.84 30.77 18.01 -12.19 30.93 15.80 -12.01 30.85 16.91 3 0 1000.00 -999 ? >ASP.A 26 -12.83 35.36 13.71 -10.87 35.46 12.88 -11.85 35.41 13.29 2 0 1000.00 -999 ? >GLY.A 27 -13.10 31.68 10.56 -12.48 32.13 10.77 -12.79 31.90 10.67 1 0 1000.00 -999 ? >THR.A 28 -9.70 32.96 9.38 -9.59 35.04 10.03 -9.64 34.00 9.70 2 0 1000.00 -999 ? >PRO^A 29 -6.56 31.33 6.73 -7.15 31.17 8.91 -6.85 31.25 7.82 3 0 1000.00 -999 ? >GLN^A 30 -2.09 30.53 13.06 -2.25 30.80 15.14 -2.17 30.66 14.10 2 0 1000.00 -999 ? >VAL^A 31 -0.25 28.52 9.59 0.34 28.36 7.46 0.04 28.44 8.53 3 0 1000.00 -999 ? >ASN^A 32 2.96 27.92 12.80 1.67 29.46 13.46 2.32 28.69 13.13 2 0 1000.00 -999 ? >ALA^A 33 6.27 25.94 10.43 7.56 26.55 9.92 6.91 26.25 10.18 2 0 1000.00 -999 ? >MET?A 34 6.61 23.06 12.85 3.01 23.10 14.69 4.81 23.08 13.77 2 0 1000.00 -999 ? >TRP^A 35 11.47 20.69 14.46 12.28 21.39 18.25 11.88 21.04 16.36 3 0 1000.00 -999 ? >PHE^A 36 5.91 16.39 11.17 6.96 15.57 8.72 6.43 15.98 9.95 3 0 1000.00 -999 ? >ALA^A 37 6.69 13.15 14.41 6.92 12.68 15.85 6.80 12.91 15.13 2 0 1000.00 -999 ? >TRP^A 38 4.93 8.55 9.20 1.02 8.88 9.17 2.97 8.71 9.18 3 0 1000.00 -999 ? >ASP^A 39 3.98 6.71 15.15 1.90 6.76 15.31 2.94 6.74 15.23 2 0 1000.00 -999 ? >GLY^A 40 2.80 5.39 10.60 2.38 5.88 11.11 2.59 5.63 10.85 1 0 1000.00 -999 ? >GLU^A 41 -0.80 3.85 12.59 -1.50 2.40 13.88 -1.15 3.13 13.24 2 0 1000.00 -999 ? >VAL^A 42 -0.75 9.71 13.57 -1.61 9.11 15.52 -1.18 9.41 14.54 3 0 1000.00 -999 ? >LEU^A 43 0.86 14.13 12.53 1.36 14.25 10.39 1.11 14.19 11.46 3 0 1000.00 -999 ? >ARG^A 44 2.75 11.49 19.24 1.45 8.73 18.94 2.10 10.11 19.09 2 0 1000.00 -999 ? >PHE^A 45 2.06 18.82 15.38 1.40 18.13 12.76 1.73 18.48 14.07 3 0 1000.00 -999 ? >THR^A 46 4.61 20.09 20.49 6.59 20.86 21.09 5.60 20.47 20.79 2 0 1000.00 -999 ? >HIS^A 47 0.64 22.98 19.69 0.25 22.79 17.63 0.45 22.88 18.66 3 0 1000.00 -999 ? >THR^A 48 1.79 25.03 24.73 3.06 26.72 25.00 2.42 25.88 24.86 2 0 1000.00 -999 ? >THR^A 49 -1.63 25.64 26.19 -1.64 24.60 28.05 -1.64 25.12 27.12 2 0 1000.00 -999 ? >LYS^A 50 -1.03 29.41 26.25 -1.95 29.05 31.64 -1.49 29.23 28.94 2 0 1000.00 -999 ? >ARG^A 51 2.51 31.05 22.41 3.97 32.24 19.94 3.24 31.64 21.18 2 0 1000.00 -999 ? >GLN^A 52 -4.80 32.29 18.11 -6.48 32.65 19.38 -5.64 32.47 18.74 2 0 1000.00 -999 ? >LYS^A 53 -2.69 27.79 17.89 3.52 27.71 16.76 0.41 27.75 17.32 2 0 1000.00 -999 ? >TYR^A 54 -3.89 24.96 23.35 -5.20 23.57 25.38 -4.54 24.26 24.37 3 0 1000.00 -999 ? >ARG^A 55 -6.82 31.06 23.46 -4.17 32.65 23.20 -5.50 31.86 23.33 2 0 1000.00 -999 ? >ASN^A 56 -6.82 27.51 16.44 -6.28 29.52 16.06 -6.55 28.52 16.25 2 0 1000.00 -999 ? >ILE^A 57 -6.38 22.62 17.92 -5.06 22.25 18.02 -5.72 22.44 17.97 3 0 1000.00 -999 ? >LYS^A 58 -9.73 23.46 21.13 -8.69 22.73 25.93 -9.21 23.09 23.53 2 0 1000.00 -999 ? >ALA^A 59 -12.55 25.20 19.19 -12.65 26.72 19.09 -12.60 25.96 19.14 2 0 1000.00 -999 ? >ASN^A 60 -12.02 24.57 14.69 -12.41 23.81 12.75 -12.21 24.19 13.72 2 0 1000.00 -999 ? >PRO^A 61 -12.13 19.12 15.94 -10.61 20.73 15.74 -11.37 19.92 15.84 3 0 1000.00 -999 ? >ALA^A 62 -9.61 20.25 11.92 -10.69 20.53 10.91 -10.15 20.39 11.42 2 0 1000.00 -999 ? >VAL^A 63 -6.06 20.89 10.74 -5.01 20.02 12.47 -5.53 20.46 11.60 3 0 1000.00 -999 ? >ALA^A 64 -3.93 20.59 7.58 -4.54 21.32 6.38 -4.24 20.95 6.98 2 0 1000.00 -999 ? >MET?A 65 -0.15 20.16 7.14 2.90 18.10 9.38 1.38 19.13 8.26 2 0 1000.00 -999 ? >SER^A 66 2.06 20.80 4.10 2.70 22.25 2.23 2.38 21.53 3.17 2 0 1000.00 -999 ? >VAL^A 67 5.51 19.24 3.68 6.22 17.24 4.40 5.86 18.24 4.04 3 0 1000.00 -999 ? >ILE^A 68 7.58 21.17 -0.06 7.97 22.30 -0.82 7.77 21.74 -0.44 3 0 1000.00 -999 ? >ASP^A 69 10.97 17.05 -1.67 12.90 16.23 -1.86 11.94 16.64 -1.77 2 0 1000.00 -999 ? >PRO^A 70 14.66 18.97 1.52 13.20 20.02 0.15 13.93 19.50 0.83 3 0 1000.00 -999 ? >ASP^A 71 16.59 18.85 -2.95 17.54 19.02 -1.03 17.06 18.93 -1.99 2 0 1000.00 -999 ? >ASN^A 72 12.58 17.62 -6.17 11.15 17.53 -7.79 11.86 17.57 -6.98 2 0 1000.00 -999 ? >PRO^A 73 10.71 22.75 -6.45 10.25 20.90 -5.26 10.48 21.83 -5.86 3 0 1000.00 -999 ? >TYR^A 74 7.86 19.89 -9.74 7.87 22.12 -11.44 7.87 21.00 -10.59 3 0 1000.00 -999 ? >ARG^A 75 9.74 13.43 -3.55 8.43 10.68 -3.08 9.09 12.05 -3.31 2 0 1000.00 -999 ? >TYR^A 76 3.65 18.70 -3.12 1.57 18.90 -4.97 2.61 18.80 -4.04 3 0 1000.00 -999 ? >LEU^A 77 2.96 14.74 1.37 1.79 12.94 1.76 2.37 13.84 1.56 3 0 1000.00 -999 ? >GLU^A 78 -0.66 19.54 0.17 -1.73 20.26 -1.48 -1.20 19.90 -0.65 2 0 1000.00 -999 ? >VAL^A 79 -2.20 16.03 4.97 -1.01 14.59 6.18 -1.61 15.31 5.57 3 0 1000.00 -999 ? >ARG^A 80 -7.47 18.41 3.19 -10.26 17.35 2.48 -8.86 17.88 2.84 2 0 1000.00 -999 ? >GLY^A 81 -6.73 15.56 9.60 -6.95 16.38 9.64 -6.84 15.97 9.62 1 0 1000.00 -999 ? >LEU^A 82 -9.67 15.17 13.17 -11.60 15.63 12.21 -10.64 15.40 12.69 3 0 1000.00 -999 ? >VAL^A 83 -6.84 16.51 16.42 -6.01 18.19 17.53 -6.43 17.35 16.97 3 0 1000.00 -999 ? >GLU^A 84 -6.54 11.44 17.56 -6.62 9.40 16.83 -6.58 10.42 17.19 2 0 1000.00 -999 ? >ASP^A 85 -5.15 12.47 21.91 -5.31 11.96 23.96 -5.23 12.22 22.94 2 0 1000.00 -999 ? >ILE^A 86 -4.62 17.79 23.76 -4.81 19.16 23.46 -4.71 18.48 23.61 3 0 1000.00 -999 ? >VAL^A 87 -1.54 14.91 26.13 -1.03 12.80 25.95 -1.28 13.85 26.04 3 0 1000.00 -999 ? >PRO^A 88 -1.74 16.84 30.14 -0.24 16.54 28.48 -0.99 16.69 29.31 3 0 1000.00 -999 ? >ASP^A 89 4.54 17.26 26.99 6.58 16.74 26.62 5.56 17.00 26.80 2 0 1000.00 -999 ? >PRO^A 90 3.86 17.23 32.86 4.77 18.42 31.17 4.31 17.82 32.02 3 0 1000.00 -999 ? >THR^A 91 8.64 17.54 31.65 8.65 15.37 31.98 8.65 16.46 31.81 2 0 1000.00 -999 ? >GLY^A 92 9.20 18.55 28.00 9.23 17.79 28.28 9.22 18.17 28.14 1 0 1000.00 -999 ? >ALA^A 93 10.24 15.01 27.17 9.88 13.76 27.96 10.06 14.38 27.56 2 0 1000.00 -999 ? >PHE^A 94 6.32 14.85 22.30 5.78 14.85 19.55 6.05 14.85 20.92 3 0 1000.00 -999 ? >TYR^A 95 10.29 20.78 23.39 11.70 23.08 22.64 11.00 21.93 23.01 3 0 1000.00 -999 ? >LEU^A 96 13.74 16.52 24.71 14.79 17.98 25.93 14.26 17.25 25.32 3 0 1000.00 -999 ? >LYS^A 97 12.30 13.78 21.29 11.53 8.94 23.65 11.91 11.36 22.47 2 0 1000.00 -999 ? >LEU^A 98 10.06 17.10 18.33 8.20 16.76 17.49 9.13 16.93 17.91 3 0 1000.00 -999 ? >ASN^A 99 14.96 18.81 20.00 16.85 19.65 19.62 15.91 19.23 19.81 2 0 1000.00 -999 ? >ASP^A 100 16.26 13.69 19.63 17.83 12.29 19.49 17.05 12.99 19.56 2 0 1000.00 -999 ? >ARG^A 101 11.05 12.65 14.02 10.60 13.52 11.09 10.82 13.08 12.56 2 0 1000.00 -999 ? >TYR^A 102 13.45 18.04 13.31 10.99 17.66 12.02 12.22 17.85 12.67 3 0 1000.00 -999 ? >ASP^A 103 20.19 16.39 14.35 20.34 14.29 14.41 20.27 15.34 14.38 2 0 1000.00 -999 ? >GLY^A 104 18.26 20.38 16.64 18.72 19.89 17.10 18.49 20.13 16.87 1 0 1000.00 -999 ? >PRO^A 105 19.34 24.43 17.55 19.56 22.42 18.57 19.45 23.43 18.06 3 0 1000.00 -999 ? >LEU^A 106 15.68 23.14 21.22 15.41 25.21 20.56 15.55 24.17 20.89 3 0 1000.00 -999 ? >THR^A 107 18.47 19.81 23.77 20.50 19.64 22.93 19.49 19.73 23.35 2 0 1000.00 -999 ? >GLU^A 108 19.65 21.88 28.06 20.67 21.98 26.22 20.16 21.93 27.14 2 0 1000.00 -999 ? >PRO^A 109 14.53 20.62 30.60 14.44 21.08 28.39 14.48 20.85 29.50 3 0 1000.00 -999 ? >PRO^A 110 10.21 23.16 26.68 12.17 23.82 27.60 11.19 23.49 27.14 3 0 1000.00 -999 ? >ALA^A 111 11.30 27.24 30.15 11.71 28.72 30.08 11.50 27.98 30.11 2 0 1000.00 -999 ? >ASP^A 112 6.96 27.43 28.01 7.52 26.38 26.22 7.24 26.91 27.12 2 0 1000.00 -999 ? >LYS^A 113 7.58 23.06 29.92 11.81 20.97 34.18 9.70 22.02 32.05 2 0 1000.00 -999 ? >ALA^A 114 4.79 23.17 32.57 4.68 24.08 33.80 4.74 23.63 33.19 2 0 1000.00 -999 ? >ASP^A 115 2.27 25.77 29.48 2.05 26.91 31.23 2.16 26.34 30.35 2 0 1000.00 -999 ? >ARG^A 116 6.13 22.67 25.02 6.93 24.64 22.83 6.53 23.65 23.93 2 0 1000.00 -999 ? >VAL^A 117 1.35 19.36 25.41 -0.51 20.58 25.37 0.42 19.97 25.39 3 0 1000.00 -999 ? >ILE^A 118 1.85 15.27 22.92 2.73 14.14 22.95 2.29 14.70 22.94 3 0 1000.00 -999 ? >ILE^A 119 -1.17 18.69 19.10 -2.30 19.42 19.58 -1.73 19.06 19.34 3 0 1000.00 -999 ? >VAL^A 120 -2.11 14.11 18.19 -1.95 12.26 19.30 -2.03 13.18 18.74 3 0 1000.00 -999 ? >VAL^A 121 -3.57 14.34 14.66 -3.36 16.17 13.45 -3.46 15.25 14.06 3 0 1000.00 -999 ? >ARG^A 122 -7.38 8.35 13.10 -5.51 6.45 14.60 -6.44 7.40 13.85 2 0 1000.00 -999 ? >PRO^A 123 -2.84 11.20 9.02 -4.94 11.79 9.61 -3.89 11.50 9.32 3 0 1000.00 -999 ? >THR^A 124 -8.39 12.23 7.02 -9.40 13.85 8.01 -8.89 13.04 7.51 2 0 1000.00 -999 ? >ALA^A 125 -6.94 12.94 3.55 -7.84 14.04 2.92 -7.39 13.49 3.24 2 0 1000.00 -999 ? >PHE^A 126 -2.54 11.28 2.89 -2.00 10.20 5.42 -2.27 10.74 4.16 3 0 1000.00 -999 ? >SER^A 127 -2.83 14.90 -1.67 -3.52 16.47 -3.37 -3.17 15.68 -2.52 2 0 1000.00 -999 ? >LYS^A 128 0.43 14.96 -3.64 -0.04 10.68 -7.24 0.19 12.82 -5.44 2 0 1000.00 -999 ? >GLN^A 129 -2.46 14.56 -7.70 -2.35 12.49 -8.14 -2.41 13.53 -7.92 2 0 1000.00 -999 ? >VAL^B 4 7.31 43.65 8.46 7.84 42.48 6.69 7.57 43.07 7.58 3 0 1000.00 -999 ? >PRO^B 5 7.83 41.64 12.32 8.96 43.14 11.05 8.40 42.39 11.68 3 0 1000.00 -999 ? >GLU^B 6 14.69 46.28 11.59 13.76 47.54 10.16 14.22 46.91 10.88 2 0 1000.00 -999 ? >GLY^B 7 15.36 41.81 9.67 14.57 41.80 9.47 14.96 41.81 9.57 1 0 1000.00 -999 ? >TYR^B 8 11.94 38.55 10.38 12.91 37.09 12.49 12.43 37.82 11.44 3 0 1000.00 -999 ? >GLU^B 9 10.62 43.02 3.42 10.22 45.07 3.11 10.42 44.05 3.26 2 0 1000.00 -999 ? >SER^B 10 14.43 39.54 3.31 15.94 38.80 5.07 15.19 39.17 4.19 2 0 1000.00 -999 ? >LEU^B 11 11.77 35.67 4.94 12.70 34.29 6.32 12.24 34.99 5.63 3 0 1000.00 -999 ? >LEU^B 12 8.84 38.83 1.95 7.19 38.43 3.32 8.01 38.63 2.64 3 0 1000.00 -999 ? >GLU^B 13 12.84 41.32 -0.88 14.32 42.76 -1.30 13.58 42.04 -1.09 2 0 1000.00 -999 ? >ARG^B 14 16.35 34.87 1.40 17.46 32.38 2.79 16.90 33.63 2.10 2 0 1000.00 -999 ? >PRO^B 15 14.82 32.61 -4.75 12.99 33.18 -3.55 13.91 32.90 -4.15 3 0 1000.00 -999 ? >LEU^B 16 11.51 30.89 0.32 13.50 31.11 1.30 12.51 31.00 0.81 3 0 1000.00 -999 ? >TYR^B 17 8.81 26.38 -2.76 9.70 26.13 -5.42 9.25 26.25 -4.09 3 0 1000.00 -999 ? >GLY^B 18 5.49 29.68 0.92 5.39 28.98 0.44 5.44 29.33 0.68 1 0 1000.00 -999 ? >HIS^B 19 4.37 25.69 3.12 6.04 24.60 2.48 5.20 25.15 2.80 3 0 1000.00 -999 ? >LEU^B 20 -0.85 29.78 0.40 -1.98 31.65 0.02 -1.42 30.72 0.21 3 0 1000.00 -999 ? >ALA^B 21 -3.45 28.38 4.09 -3.26 28.39 5.59 -3.36 28.39 4.84 2 0 1000.00 -999 ? >THR^B 22 -7.06 28.88 3.03 -6.83 28.51 0.89 -6.95 28.69 1.96 2 0 1000.00 -999 ? >VAL^B 23 -10.39 27.84 4.55 -11.06 28.69 6.48 -10.73 28.27 5.52 3 0 1000.00 -999 ? >ARG^B 24 -10.68 21.95 2.84 -10.87 19.99 0.45 -10.77 20.97 1.65 2 0 1000.00 -999 ? >PRO^B 25 -16.02 25.60 0.07 -15.67 25.59 2.27 -15.85 25.60 1.17 3 0 1000.00 -999 ? >ASP^B 26 -16.50 21.61 5.16 -14.48 21.06 5.27 -15.49 21.34 5.21 2 0 1000.00 -999 ? >GLY^B 27 -14.84 25.51 7.61 -14.46 24.88 7.28 -14.65 25.19 7.45 1 0 1000.00 -999 ? >THR^B 28 -11.73 23.32 7.77 -12.38 21.28 7.28 -12.06 22.30 7.52 2 0 1000.00 -999 ? >PRO^B 29 -7.43 23.64 8.73 -8.80 24.19 7.05 -8.11 23.91 7.89 3 0 1000.00 -999 ? >GLN^B 30 -6.30 23.17 1.18 -7.50 23.27 -0.59 -6.90 23.22 0.29 2 0 1000.00 -999 ? >VAL^B 31 -2.50 24.42 3.01 -0.92 24.17 4.54 -1.71 24.29 3.77 3 0 1000.00 -999 ? >ASN^B 32 -1.45 24.61 -1.50 -3.34 23.62 -1.41 -2.39 24.11 -1.45 2 0 1000.00 -999 ? >ALA^B 33 3.11 25.05 -1.09 4.24 24.01 -1.07 3.67 24.53 -1.08 2 0 1000.00 -999 ? >MET?B 34 3.59 27.75 -3.70 -0.08 29.56 -3.41 1.76 28.66 -3.55 2 0 1000.00 -999 ? >TRP^B 35 7.60 28.61 -7.11 6.87 28.43 -10.99 7.23 28.52 -9.05 3 0 1000.00 -999 ? >PHE^B 36 5.86 34.16 -1.96 8.10 34.25 -0.29 6.98 34.21 -1.12 3 0 1000.00 -999 ? >ALA^B 37 6.15 37.46 -5.26 5.92 37.92 -6.69 6.03 37.69 -5.97 2 0 1000.00 -999 ? >TRP^B 38 8.31 41.87 0.07 4.81 42.70 1.67 6.56 42.28 0.87 3 0 1000.00 -999 ? >ASP^B 39 5.54 44.33 -5.02 3.70 45.07 -4.26 4.62 44.70 -4.64 2 0 1000.00 -999 ? >GLY^B 40 6.89 45.62 -0.53 6.16 45.32 -0.76 6.52 45.47 -0.64 1 0 1000.00 -999 ? >GLU^B 41 3.18 48.51 -0.68 2.89 49.41 1.25 3.03 48.96 0.29 2 0 1000.00 -999 ? >VAL^B 42 1.30 42.90 -1.42 -0.06 43.90 -2.88 0.62 43.40 -2.15 3 0 1000.00 -999 ? >LEU^B 43 1.67 38.14 -1.03 3.04 37.53 0.56 2.36 37.84 -0.24 3 0 1000.00 -999 ? >ARG^B 44 1.25 40.76 -8.00 1.11 43.74 -7.28 1.18 42.25 -7.64 2 0 1000.00 -999 ? >PHE^B 45 -0.04 33.62 -3.93 0.72 34.14 -1.29 0.34 33.88 -2.61 3 0 1000.00 -999 ? >THR^B 46 -0.23 32.27 -9.62 0.96 31.05 -11.04 0.36 31.66 -10.33 2 0 1000.00 -999 ? >HIS^B 47 -4.25 30.47 -7.18 -3.78 30.41 -5.13 -4.02 30.44 -6.16 3 0 1000.00 -999 ? >THR^B 48 -5.78 28.52 -12.01 -5.16 26.56 -12.70 -5.47 27.54 -12.36 2 0 1000.00 -999 ? >THR^B 49 -9.53 28.92 -11.66 -10.12 30.02 -13.39 -9.83 29.47 -12.52 2 0 1000.00 -999 ? >LYS^B 50 -9.91 25.12 -11.64 -10.06 23.07 -17.64 -9.98 24.10 -14.64 2 0 1000.00 -999 ? >ARG^B 51 -5.02 22.82 -7.76 -3.42 20.35 -8.62 -4.22 21.58 -8.19 2 0 1000.00 -999 ? >GLN^B 52 -10.85 22.81 -2.58 -12.93 23.00 -3.06 -11.89 22.91 -2.82 2 0 1000.00 -999 ? >LYS^B 53 -7.78 26.59 -3.36 -1.95 25.48 -5.65 -4.87 26.03 -4.50 2 0 1000.00 -999 ? >TYR^B 54 -10.06 29.95 -8.14 -11.62 31.83 -9.52 -10.84 30.89 -8.83 3 0 1000.00 -999 ? >ARG^B 55 -14.61 25.22 -6.80 -12.75 22.84 -7.43 -13.68 24.03 -7.11 2 0 1000.00 -999 ? >ASN^B 56 -10.62 27.90 -0.49 -10.59 25.79 -0.28 -10.61 26.85 -0.39 2 0 1000.00 -999 ? >ILE^B 57 -9.37 32.60 -2.13 -8.08 32.46 -2.74 -8.73 32.53 -2.43 3 0 1000.00 -999 ? >LYS^B 58 -13.79 33.02 -3.74 -14.97 33.21 -8.65 -14.38 33.12 -6.20 2 0 1000.00 -999 ? >ALA^B 59 -15.91 32.13 -0.67 -16.47 30.75 -0.43 -16.19 31.44 -0.55 2 0 1000.00 -999 ? >ASN^B 60 -13.36 32.10 3.18 -12.64 32.77 5.07 -13.00 32.44 4.13 2 0 1000.00 -999 ? >PRO^B 61 -12.35 37.42 1.89 -11.43 35.44 1.46 -11.89 36.43 1.68 3 0 1000.00 -999 ? >ALA^B 62 -8.85 35.38 4.48 -9.45 35.31 5.86 -9.15 35.35 5.17 2 0 1000.00 -999 ? >VAL^B 63 -5.51 33.63 4.01 -5.18 34.17 1.88 -5.35 33.90 2.94 3 0 1000.00 -999 ? >ALA^B 64 -2.18 33.08 5.82 -2.36 32.59 7.25 -2.27 32.83 6.53 2 0 1000.00 -999 ? >MET?B 65 1.25 32.14 4.47 3.57 33.18 0.97 2.41 32.66 2.72 2 0 1000.00 -999 ? >SER^B 66 4.18 30.45 6.29 5.02 28.66 7.70 4.60 29.55 6.99 2 0 1000.00 -999 ? >VAL^B 67 7.80 30.70 5.13 7.65 32.58 3.90 7.72 31.64 4.51 3 0 1000.00 -999 ? >ILE^B 68 10.86 28.18 7.71 11.23 26.99 8.34 11.05 27.58 8.02 3 0 1000.00 -999 ? >ASP^B 69 15.44 31.25 6.95 17.24 31.86 6.07 16.34 31.56 6.51 2 0 1000.00 -999 ? >PRO^B 70 16.15 28.11 2.59 15.84 27.75 4.79 16.00 27.93 3.69 3 0 1000.00 -999 ? >ASP^B 71 20.27 29.39 5.20 20.33 29.06 3.11 20.30 29.23 4.15 2 0 1000.00 -999 ? >ASN^B 72 19.02 30.63 9.61 19.09 31.42 11.58 19.06 31.02 10.60 2 0 1000.00 -999 ? >PRO^B 73 16.90 25.68 11.37 16.19 27.78 10.99 16.55 26.73 11.18 3 0 1000.00 -999 ? >TYR^B 74 17.34 30.25 15.50 18.70 28.63 17.33 18.02 29.44 16.42 3 0 1000.00 -999 ? >ARG^B 75 17.37 34.37 9.70 16.05 36.91 8.60 16.71 35.64 9.15 2 0 1000.00 -999 ? >TYR^B 76 9.72 31.19 11.94 9.17 31.41 14.66 9.44 31.30 13.30 3 0 1000.00 -999 ? >LEU^B 77 7.72 35.28 8.06 7.77 37.44 8.06 7.74 36.36 8.06 3 0 1000.00 -999 ? >GLU^B 78 1.21 33.21 9.78 -0.31 33.20 11.26 0.45 33.20 10.52 2 0 1000.00 -999 ? >VAL^B 79 1.84 36.52 7.01 2.84 37.56 5.35 2.34 37.04 6.18 3 0 1000.00 -999 ? >ARG^B 80 -2.97 36.65 11.31 -5.76 37.09 12.60 -4.36 36.87 11.96 2 0 1000.00 -999 ? >GLY^B 81 -3.89 38.85 4.90 -4.29 38.13 5.01 -4.09 38.49 4.96 1 0 1000.00 -999 ? >LEU^B 82 -7.96 40.30 2.94 -9.31 40.30 4.64 -8.63 40.30 3.79 3 0 1000.00 -999 ? >VAL^B 83 -7.29 38.44 -1.03 -7.56 36.68 -2.29 -7.43 37.56 -1.66 3 0 1000.00 -999 ? >GLU^B 84 -6.01 43.22 -2.54 -5.14 45.10 -2.05 -5.58 44.16 -2.30 2 0 1000.00 -999 ? >ASP^B 85 -7.16 42.23 -6.96 -8.05 42.94 -8.75 -7.60 42.58 -7.86 2 0 1000.00 -999 ? >ILE^B 86 -9.00 37.10 -8.47 -9.41 35.77 -8.08 -9.21 36.44 -8.27 3 0 1000.00 -999 ? >VAL^B 87 -6.54 39.35 -12.03 -5.27 41.17 -12.07 -5.90 40.26 -12.05 3 0 1000.00 -999 ? >PRO^B 88 -8.59 38.78 -15.87 -6.96 37.77 -14.69 -7.78 38.28 -15.28 3 0 1000.00 -999 ? >ASP^B 89 -2.42 35.69 -15.50 -0.38 35.64 -16.11 -1.40 35.67 -15.81 2 0 1000.00 -999 ? >PRO^B 90 -5.50 36.59 -20.50 -4.36 35.03 -19.38 -4.93 35.81 -19.94 3 0 1000.00 -999 ? >THR^B 91 -1.01 34.96 -21.51 -0.52 37.06 -21.81 -0.77 36.01 -21.66 2 0 1000.00 -999 ? >GLY^B 92 0.70 33.32 -18.49 0.85 34.04 -18.78 0.78 33.68 -18.64 1 0 1000.00 -999 ? >ALA^B 93 3.09 36.29 -18.19 2.81 37.72 -18.66 2.95 37.00 -18.43 2 0 1000.00 -999 ? >PHE^B 94 1.98 36.87 -12.07 2.83 36.87 -9.40 2.40 36.87 -10.74 3 0 1000.00 -999 ? >TYR^B 95 3.04 30.15 -14.55 3.79 27.54 -13.87 3.42 28.85 -14.21 3 0 1000.00 -999 ? >LEU^B 96 6.68 33.51 -17.72 6.72 32.00 -19.28 6.70 32.76 -18.50 3 0 1000.00 -999 ? >LYS^B 97 7.70 36.04 -13.97 6.88 41.73 -11.19 7.29 38.89 -12.58 2 0 1000.00 -999 ? >LEU^B 98 6.24 33.10 -10.31 5.14 33.98 -8.66 5.69 33.54 -9.48 3 0 1000.00 -999 ? >ASN^B 99 8.61 30.36 -14.28 9.84 28.81 -15.04 9.23 29.58 -14.66 2 0 1000.00 -999 ? >ASP^B 100 11.87 34.56 -14.41 13.72 35.48 -14.76 12.79 35.02 -14.59 2 0 1000.00 -999 ? >ARG^B 101 11.19 36.62 -7.06 12.88 39.14 -6.41 12.03 37.88 -6.73 2 0 1000.00 -999 ? >TYR^B 102 10.45 30.48 -7.40 9.24 31.53 -5.12 9.84 31.01 -6.26 3 0 1000.00 -999 ? >ASP^B 103 16.10 29.21 -11.22 17.25 30.99 -11.32 16.67 30.10 -11.27 2 0 1000.00 -999 ? >GLY^B 104 11.79 27.11 -12.72 12.35 27.35 -13.25 12.07 27.23 -12.99 1 0 1000.00 -999 ? >PRO^B 105 9.99 23.45 -14.11 11.48 24.93 -14.90 10.74 24.19 -14.50 3 0 1000.00 -999 ? >LEU^B 106 7.83 26.85 -17.57 6.10 26.18 -16.48 6.96 26.51 -17.03 3 0 1000.00 -999 ? >THR^B 107 10.49 27.98 -20.80 11.89 27.96 -22.46 11.19 27.97 -21.63 2 0 1000.00 -999 ? >GLU^B 108 7.65 27.01 -24.61 8.15 28.50 -26.02 7.90 27.75 -25.31 2 0 1000.00 -999 ? >PRO^B 109 4.07 31.57 -22.96 4.63 29.90 -21.56 4.35 30.73 -22.26 3 0 1000.00 -999 ? >PRO^B 110 1.45 29.22 -17.78 2.46 28.00 -19.36 1.96 28.61 -18.57 3 0 1000.00 -999 ? >ALA^B 111 -0.23 25.16 -21.20 -0.07 23.66 -21.37 -0.15 24.41 -21.29 2 0 1000.00 -999 ? >ASP^B 112 -3.24 25.38 -17.41 -1.76 26.03 -15.97 -2.50 25.71 -16.69 2 0 1000.00 -999 ? >LYS^B 113 -2.59 29.79 -19.37 0.06 30.84 -25.07 -1.26 30.32 -22.22 2 0 1000.00 -999 ? >ALA^B 114 -6.20 30.41 -20.43 -7.03 29.61 -21.41 -6.61 30.01 -20.92 2 0 1000.00 -999 ? >ASP^B 115 -7.63 28.19 -16.47 -9.00 27.41 -17.84 -8.31 27.80 -17.15 2 0 1000.00 -999 ? >ARG^B 116 -1.61 29.90 -14.33 -0.64 27.52 -12.63 -1.13 28.71 -13.48 2 0 1000.00 -999 ? >VAL^B 117 -5.01 34.31 -12.66 -6.93 33.58 -11.82 -5.97 33.95 -12.24 3 0 1000.00 -999 ? >ILE^B 118 -2.29 37.76 -10.66 -1.19 38.58 -11.09 -1.74 38.17 -10.87 3 0 1000.00 -999 ? >ILE^B 119 -4.21 35.00 -5.74 -5.57 34.66 -5.71 -4.89 34.83 -5.73 3 0 1000.00 -999 ? >VAL^B 120 -3.30 39.56 -4.81 -3.09 41.46 -5.93 -3.19 40.51 -5.37 3 0 1000.00 -999 ? >VAL^B 121 -3.07 39.43 -0.99 -2.97 37.49 0.06 -3.02 38.46 -0.46 3 0 1000.00 -999 ? >ARG^B 122 -3.43 46.31 1.34 -2.28 47.51 -1.30 -2.86 46.91 0.02 2 0 1000.00 -999 ? >PRO^B 123 0.94 41.49 3.50 -1.24 41.83 3.94 -0.15 41.66 3.72 3 0 1000.00 -999 ? >THR^B 124 -2.73 42.45 7.96 -4.64 41.45 7.83 -3.68 41.95 7.90 2 0 1000.00 -999 ? >ALA^B 125 -0.05 40.92 10.22 -0.80 40.15 11.32 -0.42 40.54 10.77 2 0 1000.00 -999 ? >PHE^B 126 4.26 41.01 8.26 3.65 42.21 5.83 3.95 41.61 7.04 3 0 1000.00 -999 ? >SER^B 127 4.66 37.27 12.97 3.03 35.47 12.98 3.84 36.37 12.97 2 0 1000.00 -999 ? >LYS^B 128 8.12 35.87 13.47 10.85 39.45 16.80 9.48 37.66 15.14 2 0 1000.00 -999 ? >GLN^B 129 7.66 36.57 18.51 8.87 37.84 19.76 8.26 37.21 19.13 2 0 1000.00 -999 ?