REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-JAN-05 1YLM COMPND HYPOTHETICAL PROTEIN BSU32300; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS SUBSP. SUBTILIS SOURCE 3 STR. 168; SOURCE 4 ORGANISM_TAXID: 224308; SOURCE 5 STRAIN: SUBSP. SUBTILIS STR. 168; SOURCE 6 GENE: YUTE; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: 168; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PET15B AUTHOR MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 56 8 HET MSE A 62 8 HET MSE A 72 8 HET MSE B 1 8 HET MSE B 56 8 HET MSE B 62 8 HET MSE B 72 8 >MET?A 1 -3.67 85.94 34.57 -2.60 85.72 37.43 -3.14 85.83 36.00 2 0 1000.00 -999 ? >TYR.A 2 -4.52 81.12 34.56 -4.86 80.57 37.28 -4.69 80.85 35.92 3 0 1000.00 -999 ? >PHE.A 3 -1.03 84.67 29.20 -1.39 87.37 29.93 -1.21 86.02 29.56 3 0 1000.00 -999 ? >VAL.A 4 -2.85 78.79 28.17 -4.14 77.55 29.50 -3.49 78.17 28.84 3 0 1000.00 -999 ? >ASP~A 5 -0.56 76.78 24.35 -0.25 76.81 22.23 -0.41 76.79 23.29 2 0 1000.00 -999 ? >ARG~A 6 -9.15 77.15 25.37 -11.87 76.89 26.79 -10.51 77.02 26.08 2 0 1000.00 -999 ? >SER~A 7 -5.25 75.73 20.54 -5.53 77.87 19.48 -5.39 76.80 20.01 2 0 1000.00 -999 ? >LYS~A 8 -2.27 73.36 20.96 2.39 71.06 23.00 0.06 72.21 21.98 2 0 1000.00 -999 ? >ILE~A 9 -4.40 71.97 25.18 -4.36 72.10 26.60 -4.38 72.04 25.89 3 0 1000.00 -999 ? >GLU~A 10 -8.85 72.75 23.17 -10.38 74.23 22.93 -9.61 73.49 23.05 2 0 1000.00 -999 ? >LYS~A 11 -5.58 69.99 18.77 -4.76 75.34 15.48 -5.17 72.67 17.13 2 0 1000.00 -999 ? >THR~A 12 -3.58 67.39 20.59 -1.84 67.93 21.85 -2.71 67.66 21.22 2 0 1000.00 -999 ? >LEU~A 13 -7.62 66.89 23.36 -7.37 67.15 25.51 -7.50 67.02 24.43 3 0 1000.00 -999 ? >GLY~A 14 -8.45 65.52 19.10 -7.69 65.27 19.36 -8.07 65.40 19.23 1 0 1000.00 -999 ? >PHE~A 15 -2.95 63.51 17.03 -0.92 62.00 15.83 -1.94 62.75 16.43 3 0 1000.00 -999 ? >PHE~A 16 -5.33 61.31 23.47 -5.57 59.56 25.66 -5.45 60.44 24.56 3 0 1000.00 -999 ? >GLU~A 17 -10.30 62.04 22.19 -11.86 63.46 22.44 -11.08 62.75 22.31 2 0 1000.00 -999 ? >HIS~A 18 -7.91 59.70 14.50 -8.16 58.70 12.67 -8.04 59.20 13.58 3 0 1000.00 -999 ? >GLN~A 19 -3.32 58.82 17.84 -3.56 58.93 15.72 -3.44 58.87 16.78 2 0 1000.00 -999 ? >LEU~A 20 -8.09 56.58 22.08 -8.16 55.85 24.10 -8.12 56.22 23.09 3 0 1000.00 -999 ? >ALA~A 21 -10.41 55.17 18.43 -11.09 56.20 17.58 -10.75 55.68 18.01 2 0 1000.00 -999 ? >LEU~A 22 -6.75 53.95 15.48 -6.89 54.97 13.54 -6.82 54.46 14.51 3 0 1000.00 -999 ? >PHE~A 23 -6.00 50.70 21.51 -5.60 48.62 23.36 -5.80 49.66 22.44 3 0 1000.00 -999 ? >ASP~A 24 -11.35 51.27 20.55 -12.87 50.24 21.58 -12.11 50.75 21.06 2 0 1000.00 -999 ? >SER.A 25 -10.72 49.15 16.21 -8.76 49.51 14.76 -9.74 49.33 15.49 2 0 1000.00 -999 ? >GLN.A 26 -13.43 45.94 14.21 -15.19 44.93 14.87 -14.31 45.44 14.54 2 0 1000.00 -999 ? >THR.A 27 -7.18 45.06 13.80 -5.89 46.74 13.44 -6.54 45.90 13.62 2 0 1000.00 -999 ? >ASP.A 28 -4.56 41.35 12.67 -3.44 39.61 13.28 -4.00 40.48 12.98 2 0 1000.00 -999 ? >TRP.A 29 -4.97 44.93 18.39 -4.31 48.38 16.62 -4.64 46.65 17.50 3 0 1000.00 -999 ? >GLN.A 30 -1.74 39.32 17.73 -1.26 37.72 19.06 -1.50 38.52 18.40 2 0 1000.00 -999 ? >SER~A 31 0.76 41.09 12.30 -0.58 43.01 11.46 0.09 42.05 11.88 2 0 1000.00 -999 ? >GLU~A 32 5.73 40.66 11.35 7.80 40.54 11.11 6.77 40.60 11.23 2 0 1000.00 -999 ? >ILE~A 33 1.56 45.71 9.24 2.43 46.47 8.54 1.99 46.09 8.89 3 0 1000.00 -999 ? >GLY~A 34 -0.12 45.38 13.48 0.71 45.42 13.49 0.30 45.40 13.49 1 0 1000.00 -999 ? >GLU~A 35 3.40 42.85 16.40 4.92 41.36 16.26 4.16 42.11 16.33 2 0 1000.00 -999 ? >LEU~A 36 4.93 48.38 13.08 6.90 47.91 12.39 5.92 48.14 12.73 3 0 1000.00 -999 ? >ALA~A 37 1.11 50.29 14.36 -0.16 49.92 13.59 0.47 50.10 13.98 2 0 1000.00 -999 ? >LEU~A 38 0.14 48.10 18.63 -1.08 47.73 20.36 -0.47 47.91 19.50 3 0 1000.00 -999 ? >GLN~A 39 5.56 48.81 19.10 7.24 47.89 18.17 6.40 48.35 18.63 2 0 1000.00 -999 ? >ARG~A 40 4.14 56.45 15.54 5.46 59.21 15.47 4.80 57.83 15.51 2 0 1000.00 -999 ? >ILE~A 41 -1.42 53.35 18.85 -2.76 52.99 18.60 -2.09 53.17 18.73 3 0 1000.00 -999 ? >GLY~A 42 1.34 53.71 22.37 1.51 54.27 21.79 1.43 53.99 22.08 1 0 1000.00 -999 ? >HIS~A 43 6.07 57.34 20.55 7.55 58.81 20.36 6.81 58.07 20.46 3 0 1000.00 -999 ? >LEU~A 44 0.68 58.81 19.17 1.53 59.33 17.21 1.10 59.07 18.19 3 0 1000.00 -999 ? >LEU~A 45 -1.55 57.01 23.87 -3.37 56.12 23.05 -2.46 56.56 23.46 3 0 1000.00 -999 ? >ILE~A 46 3.21 57.96 26.04 4.06 57.05 26.73 3.64 57.51 26.38 3 0 1000.00 -999 ? >GLU~A 47 5.32 61.33 22.51 6.67 61.60 24.13 5.99 61.47 23.32 2 0 1000.00 -999 ? >CYH~A 48 -0.10 63.59 23.87 -1.38 62.94 21.42 -0.74 63.26 22.65 2 0 1000.00 -999 ? >ILE~A 49 -0.70 61.79 28.42 -1.29 60.79 29.19 -1.00 61.29 28.80 3 0 1000.00 -999 ? >LEU~A 50 4.19 63.81 28.20 5.00 62.17 29.41 4.59 62.99 28.80 3 0 1000.00 -999 ? >ASP~A 51 2.57 67.29 24.56 4.46 66.77 23.69 3.52 67.03 24.12 2 0 1000.00 -999 ? >THR~A 52 -0.89 68.31 27.26 -2.91 67.74 26.73 -1.90 68.02 27.00 2 0 1000.00 -999 ? >GLY~A 53 0.22 67.96 30.91 0.52 68.42 30.30 0.37 68.18 30.60 1 0 1000.00 -999 ? >ASN~A 54 4.40 70.07 29.38 5.94 68.87 30.24 5.17 69.47 29.81 2 0 1000.00 -999 ? >ASP~A 55 0.25 72.60 27.21 1.58 72.34 25.57 0.91 72.47 26.39 2 0 1000.00 -999 ? >MET?A 56 -1.51 72.68 31.43 -4.82 71.54 31.35 -3.17 72.11 31.39 2 0 1000.00 -999 ? >ILE~A 57 2.33 72.06 34.28 3.11 71.13 35.05 2.72 71.59 34.67 3 0 1000.00 -999 ? >ASP~A 58 3.66 75.88 30.83 5.37 74.61 30.86 4.52 75.24 30.84 2 0 1000.00 -999 ? >GLY~A 59 -0.32 77.80 31.36 -0.11 77.52 32.09 -0.21 77.66 31.72 1 0 1000.00 -999 ? >PHE~A 60 -4.12 76.43 34.26 -6.40 76.51 32.62 -5.26 76.47 33.44 3 0 1000.00 -999 ? >ILE.A 61 1.16 79.58 37.57 1.44 81.00 37.71 1.30 80.29 37.64 3 0 1000.00 -999 ? >MET?A 62 1.29 74.74 38.44 -1.50 72.17 36.56 -0.10 73.45 37.50 2 0 1000.00 -999 ? >ARG.A 63 5.53 70.88 43.00 7.72 71.89 44.93 6.63 71.39 43.97 2 0 1000.00 -999 ? >ASP.A 64 8.34 73.67 37.63 9.38 73.41 35.82 8.86 73.54 36.72 2 0 1000.00 -999 ? >PRO.A 65 6.97 69.50 34.79 7.65 69.72 36.93 7.31 69.61 35.86 3 0 1000.00 -999 ? >GLY.A 66 11.45 67.80 37.53 10.88 67.53 36.96 11.16 67.67 37.25 1 0 1000.00 -999 ? >SER~A 67 11.01 65.10 34.88 10.66 63.03 36.11 10.83 64.07 35.50 2 0 1000.00 -999 ? >TYR~A 68 8.87 62.04 30.95 9.94 59.48 30.63 9.41 60.76 30.79 3 0 1000.00 -999 ? >ASP~A 69 8.42 60.38 35.83 8.64 58.67 34.63 8.53 59.52 35.23 2 0 1000.00 -999 ? >ASP~A 70 7.27 65.21 38.17 9.07 64.41 38.90 8.17 64.81 38.54 2 0 1000.00 -999 ? >ILE~A 71 3.69 65.45 33.80 3.81 65.99 32.50 3.75 65.72 33.15 3 0 1000.00 -999 ? >MET?A 72 0.76 63.25 36.41 -0.68 62.13 33.58 0.04 62.69 34.99 2 0 1000.00 -999 ? >ASP~A 73 2.70 63.50 40.81 3.12 61.42 40.97 2.91 62.46 40.89 2 0 1000.00 -999 ? >ILE~A 74 2.03 68.44 38.81 3.01 69.29 38.63 2.52 68.86 38.72 3 0 1000.00 -999 ? >LEU~A 75 -2.37 66.38 36.24 -1.92 67.34 34.31 -2.14 66.86 35.28 3 0 1000.00 -999 ? >VAL~A 76 -3.50 64.96 40.46 -3.31 62.86 41.07 -3.40 63.91 40.77 3 0 1000.00 -999 ? >ASP~A 77 -1.06 68.17 43.23 0.33 66.82 44.11 -0.37 67.50 43.67 2 0 1000.00 -999 ? >GLU~A 78 -2.36 71.63 40.11 -2.62 73.49 41.13 -2.49 72.56 40.62 2 0 1000.00 -999 ? >LYS.A 79 -7.39 68.02 40.74 -6.15 67.38 45.96 -6.77 67.70 43.35 2 0 1000.00 -999 ? >VAL.A 80 -7.24 67.86 36.94 -5.95 68.82 35.45 -6.59 68.34 36.19 3 0 1000.00 -999 ? >VAL.A 81 -7.57 64.04 37.09 -5.88 63.41 35.80 -6.72 63.73 36.44 3 0 1000.00 -999 ? >THR~A 82 -8.40 61.65 39.98 -10.06 60.31 39.47 -9.23 60.98 39.72 2 0 1000.00 -999 ? >GLU~A 83 -4.27 59.19 44.03 -4.04 59.24 46.15 -4.16 59.22 45.09 2 0 1000.00 -999 ? >LYS~A 84 -6.58 56.60 40.52 -11.30 57.54 39.17 -8.94 57.07 39.85 2 0 1000.00 -999 ? >GLU~A 85 -8.94 58.75 36.20 -10.24 60.37 35.84 -9.59 59.56 36.02 2 0 1000.00 -999 ? >GLY~A 86 -3.19 59.50 37.58 -3.43 58.72 37.65 -3.31 59.11 37.62 1 0 1000.00 -999 ? >ASP~A 87 -2.23 55.43 40.06 -1.81 56.41 41.90 -2.02 55.92 40.98 2 0 1000.00 -999 ? >GLU~A 88 -5.46 53.28 36.42 -7.29 52.70 35.56 -6.38 52.99 35.99 2 0 1000.00 -999 ? >LEU~A 89 -2.34 58.27 33.11 -4.22 58.70 31.98 -3.28 58.49 32.54 3 0 1000.00 -999 ? >LYS~A 90 1.56 56.67 35.03 3.04 58.56 40.66 2.30 57.62 37.84 2 0 1000.00 -999 ? >LYS~A 91 1.69 52.90 34.32 0.73 50.46 38.93 1.21 51.68 36.62 2 0 1000.00 -999 ? >LEU~A 92 0.13 54.12 29.80 -0.07 53.98 27.59 0.03 54.05 28.70 3 0 1000.00 -999 ? >ILE~A 93 3.62 57.72 31.56 3.41 59.07 31.82 3.52 58.40 31.69 3 0 1000.00 -999 ? >ALA~A 94 6.37 54.09 32.25 6.12 53.20 33.47 6.25 53.64 32.86 2 0 1000.00 -999 ? >TYR~A 95 5.70 50.32 27.48 6.52 47.95 26.22 6.11 49.14 26.85 3 0 1000.00 -999 ? >ARG~A 96 8.19 59.36 27.11 10.24 61.08 25.56 9.22 60.22 26.34 2 0 1000.00 -999 ? >LYS~A 97 11.56 54.60 27.58 16.59 53.81 31.49 14.08 54.21 29.53 2 0 1000.00 -999 ? >THR~A 98 11.03 51.20 25.95 10.34 49.27 26.63 10.68 50.23 26.29 2 0 1000.00 -999 ? >LEU~A 99 7.84 53.41 23.03 5.96 52.34 22.79 6.90 52.88 22.91 3 0 1000.00 -999 ? >VAL~A 100 11.67 55.68 22.38 10.79 57.32 23.54 11.23 56.50 22.96 3 0 1000.00 -999 ? >GLN~A 101 16.85 55.23 25.42 17.26 55.86 27.42 17.06 55.55 26.42 2 0 1000.00 -999 ? >GLN~A 102 16.18 50.91 26.67 15.97 50.42 28.76 16.08 50.66 27.72 2 0 1000.00 -999 ? >TYR~A 103 14.35 51.29 19.42 16.83 51.97 18.33 15.59 51.63 18.87 3 0 1000.00 -999 ? >LEU~A 104 16.32 46.18 20.74 17.67 46.43 18.99 16.99 46.31 19.87 3 0 1000.00 -999 ? >LEU~A 105 13.41 45.96 25.15 15.48 45.59 25.75 14.44 45.77 25.45 3 0 1000.00 -999 ? >ALA~A 106 9.45 46.75 22.68 9.13 47.81 21.60 9.29 47.28 22.14 2 0 1000.00 -999 ? >ASP~A 107 6.98 43.26 24.41 5.74 41.50 24.60 6.36 42.38 24.51 2 0 1000.00 -999 ? >SER~A 108 3.52 44.82 21.33 3.93 45.92 19.22 3.73 45.37 20.27 2 0 1000.00 -999 ? >GLY~A 109 1.56 42.15 23.27 2.00 42.80 23.57 1.78 42.47 23.42 1 0 1000.00 -999 ? >GLU~A 110 4.58 44.53 28.03 6.65 44.27 28.40 5.62 44.40 28.22 2 0 1000.00 -999 ? >LEU~A 111 2.52 47.84 24.09 2.44 49.97 23.70 2.48 48.91 23.89 3 0 1000.00 -999 ? >TYR~A 112 -3.47 44.59 23.06 -6.23 44.26 22.85 -4.85 44.43 22.95 3 0 1000.00 -999 ? >ARG~A 113 -1.53 40.93 28.26 0.92 39.90 26.71 -0.30 40.42 27.49 2 0 1000.00 -999 ? >LEU~A 114 0.25 48.44 28.95 1.48 49.35 30.45 0.87 48.89 29.70 3 0 1000.00 -999 ? >ILE~A 115 -3.18 50.39 25.48 -2.84 51.21 24.33 -3.01 50.80 24.90 3 0 1000.00 -999 ? >LYS~A 116 -6.37 47.83 27.37 -10.05 46.98 23.52 -8.21 47.40 25.45 2 0 1000.00 -999 ? >ALA~A 117 -5.99 47.73 31.16 -4.75 47.26 31.88 -5.37 47.50 31.52 2 0 1000.00 -999 ? >HIS~A 118 -3.95 51.46 32.60 -2.91 50.34 34.04 -3.43 50.90 33.32 3 0 1000.00 -999 ? >GLN~A 119 -9.65 51.76 26.22 -10.23 50.34 24.76 -9.94 51.05 25.49 2 0 1000.00 -999 ? >THR~A 120 -11.20 53.92 30.59 -12.91 53.26 31.77 -12.06 53.59 31.18 2 0 1000.00 -999 ? >ALA~A 121 -8.69 56.38 32.18 -7.54 56.03 33.08 -8.11 56.21 32.63 2 0 1000.00 -999 ? >LEU~A 122 -6.70 55.97 27.71 -4.59 55.41 27.67 -5.65 55.69 27.69 3 0 1000.00 -999 ? >GLN~A 123 -11.76 55.53 26.34 -13.27 54.03 26.48 -12.51 54.78 26.41 2 0 1000.00 -999 ? >ASP~A 124 -11.81 59.56 31.61 -13.55 58.37 31.72 -12.68 58.97 31.67 2 0 1000.00 -999 ? >PHE~A 125 -5.80 62.57 29.60 -3.76 64.49 29.73 -4.78 63.53 29.66 3 0 1000.00 -999 ? >PRO~A 126 -9.29 62.66 25.66 -9.29 63.88 27.57 -9.29 63.27 26.62 3 0 1000.00 -999 ? >LYS~A 127 -12.78 64.97 29.14 -17.60 61.65 29.87 -15.19 63.31 29.50 2 0 1000.00 -999 ? >ARG~A 128 -11.17 63.88 34.86 -13.47 61.83 34.66 -12.32 62.85 34.76 2 0 1000.00 -999 ? >ILE~A 129 -7.66 68.10 29.29 -6.38 68.47 29.90 -7.02 68.29 29.60 3 0 1000.00 -999 ? >ARG~A 130 -12.82 68.37 25.37 -12.03 66.07 23.52 -12.42 67.22 24.44 2 0 1000.00 -999 ? >SER~A 131 -13.68 70.36 31.85 -14.84 68.23 32.19 -14.26 69.30 32.02 2 0 1000.00 -999 ? >TYR~A 132 -8.55 72.10 34.83 -7.04 73.42 36.79 -7.80 72.76 35.81 3 0 1000.00 -999 ? >LEU~A 133 -9.93 73.91 29.10 -7.93 73.59 28.25 -8.93 73.75 28.68 3 0 1000.00 -999 ? >GLU~A 134 -15.05 73.79 28.61 -16.05 71.93 28.30 -15.55 72.86 28.45 2 0 1000.00 -999 ? >THR~A 135 -14.12 75.80 34.20 -14.52 74.47 35.88 -14.32 75.14 35.04 2 0 1000.00 -999 ? >GLU~A 136 -9.56 76.43 35.79 -10.09 77.36 37.63 -9.82 76.90 36.71 2 0 1000.00 -999 ? >LEU~A 137 -10.05 79.34 29.99 -7.90 79.09 30.26 -8.98 79.22 30.12 3 0 1000.00 -999 ? >GLY~A 138 -14.68 79.52 29.93 -14.06 79.07 29.62 -14.37 79.29 29.77 1 0 1000.00 -999 ? >PRO.A 139 -17.81 79.75 27.01 -15.90 78.56 27.23 -16.85 79.16 27.12 3 0 1000.00 -999 ? >VAL.A 140 -13.90 80.05 24.11 -15.19 81.27 22.78 -14.55 80.66 23.44 3 0 1000.00 -999 ? >SER.A 141 -10.74 81.86 25.22 -9.62 83.90 26.07 -10.18 82.88 25.65 2 0 1000.00 -999 ? >ALA.A 142 -7.13 80.81 25.82 -6.05 80.86 24.75 -6.59 80.83 25.28 2 0 1000.00 -999 ? >PHE.A 143 -5.16 84.71 26.89 -3.41 84.50 24.71 -4.28 84.61 25.80 3 0 1000.00 -999 ? >MET?B 1 43.10 50.77 21.69 44.56 53.06 18.49 43.83 51.92 20.09 2 0 1000.00 -999 ? >TYR.B 2 39.80 51.63 18.50 41.25 53.44 16.95 40.53 52.53 17.72 3 0 1000.00 -999 ? >PHE.B 3 38.04 48.99 24.98 40.56 48.28 25.95 39.30 48.63 25.47 3 0 1000.00 -999 ? >VAL.B 4 33.58 49.12 20.67 33.86 49.52 18.53 33.72 49.32 19.60 3 0 1000.00 -999 ? >ASP~B 5 28.98 48.97 22.28 27.59 47.89 23.49 28.28 48.43 22.89 2 0 1000.00 -999 ? >ARG~B 6 32.35 43.54 16.51 33.82 42.39 14.09 33.08 42.96 15.30 2 0 1000.00 -999 ? >SER~B 7 27.20 43.42 20.12 27.32 43.45 22.53 27.26 43.44 21.32 2 0 1000.00 -999 ? >LYS~B 8 24.89 46.44 20.51 23.18 51.76 21.49 24.03 49.10 21.00 2 0 1000.00 -999 ? >ILE~B 9 27.22 48.12 16.50 28.21 48.97 16.00 27.71 48.54 16.25 3 0 1000.00 -999 ? >GLU~B 10 27.57 43.24 14.80 28.97 41.74 15.15 28.27 42.49 14.98 2 0 1000.00 -999 ? >LYS~B 11 22.00 43.59 17.05 23.20 39.79 22.07 22.60 41.69 19.56 2 0 1000.00 -999 ? >THR~B 12 20.88 47.11 16.16 21.03 49.05 17.11 20.95 48.08 16.64 2 0 1000.00 -999 ? >LEU~B 13 23.21 46.22 11.89 24.75 47.74 11.47 23.98 46.98 11.68 3 0 1000.00 -999 ? >GLY~B 14 19.85 43.24 12.49 19.60 44.03 12.66 19.72 43.63 12.58 1 0 1000.00 -999 ? >PHE~B 15 15.43 46.30 15.63 13.02 47.45 16.47 14.23 46.87 16.05 3 0 1000.00 -999 ? >PHE~B 16 18.65 49.53 9.97 18.88 51.22 7.74 18.77 50.37 8.85 3 0 1000.00 -999 ? >GLU~B 17 19.84 44.99 7.75 21.44 43.66 7.48 20.64 44.32 7.61 2 0 1000.00 -999 ? >HIS~B 18 12.74 42.37 11.21 10.98 41.24 11.35 11.86 41.80 11.28 3 0 1000.00 -999 ? >GLN~B 19 12.73 47.86 12.06 11.50 46.35 12.94 12.11 47.10 12.50 2 0 1000.00 -999 ? >LEU~B 20 15.13 48.07 5.91 15.91 49.56 4.53 15.52 48.81 5.22 3 0 1000.00 -999 ? >ALA~B 21 12.53 44.51 4.88 13.09 43.16 5.31 12.81 43.83 5.10 2 0 1000.00 -999 ? >LEU~B 22 8.64 45.37 7.73 8.06 43.85 9.19 8.35 44.61 8.46 3 0 1000.00 -999 ? >PHE~B 23 9.57 50.73 3.50 8.85 52.84 1.79 9.21 51.79 2.65 3 0 1000.00 -999 ? >ASP~B 24 11.27 46.37 0.63 11.37 45.86 -1.41 11.32 46.12 -0.39 2 0 1000.00 -999 ? >SER.B 25 6.65 44.68 1.17 5.54 45.06 3.31 6.09 44.87 2.24 2 0 1000.00 -999 ? >GLN.B 26 2.96 42.03 -0.67 4.95 41.27 -0.74 3.96 41.65 -0.70 2 0 1000.00 -999 ? >THR.B 27 1.47 46.64 2.23 2.29 46.50 4.24 1.88 46.57 3.24 2 0 1000.00 -999 ? >ASP.B 28 -2.56 49.24 1.96 -3.69 51.04 1.87 -3.12 50.14 1.91 2 0 1000.00 -999 ? >TRP.B 29 3.69 51.11 2.32 4.69 49.15 5.60 4.19 50.13 3.96 3 0 1000.00 -999 ? >GLN.B 30 -1.51 55.70 1.15 -2.18 56.24 -0.77 -1.85 55.97 0.19 2 0 1000.00 -999 ? >SER~B 31 -4.68 52.84 5.53 -3.74 50.77 6.41 -4.21 51.81 5.97 2 0 1000.00 -999 ? >GLU~B 32 -7.47 55.26 9.23 -7.58 57.14 10.19 -7.53 56.20 9.71 2 0 1000.00 -999 ? >ILE~B 33 -3.71 49.78 10.69 -3.72 49.62 12.08 -3.71 49.70 11.39 3 0 1000.00 -999 ? >GLY~B 34 -0.67 51.28 7.63 -0.88 51.90 8.15 -0.78 51.59 7.89 1 0 1000.00 -999 ? >GLU~B 35 -1.49 56.60 6.98 -2.96 58.10 7.25 -2.23 57.35 7.12 2 0 1000.00 -999 ? >LEU~B 36 -0.10 53.79 12.88 -1.49 54.89 14.09 -0.79 54.34 13.48 3 0 1000.00 -999 ? >ALA~B 37 3.07 51.29 11.01 2.59 50.05 10.23 2.83 50.67 10.62 2 0 1000.00 -999 ? >LEU~B 38 4.60 53.92 7.17 5.91 54.24 5.50 5.25 54.08 6.34 3 0 1000.00 -999 ? >GLN~B 39 3.80 57.86 10.88 2.11 58.81 11.76 2.95 58.33 11.32 2 0 1000.00 -999 ? >ARG~B 40 7.32 52.44 16.40 8.98 52.62 18.99 8.15 52.53 17.69 2 0 1000.00 -999 ? >ILE~B 41 8.84 51.41 9.43 8.82 50.34 8.46 8.83 50.87 8.94 3 0 1000.00 -999 ? >GLY~B 42 10.56 55.55 9.88 10.53 55.18 10.64 10.55 55.37 10.26 1 0 1000.00 -999 ? >HIS~B 43 10.67 56.84 16.00 11.20 57.36 17.97 10.94 57.10 16.98 3 0 1000.00 -999 ? >LEU~B 44 12.36 51.63 13.96 11.31 50.73 15.65 11.84 51.18 14.80 3 0 1000.00 -999 ? >LEU~B 45 14.70 53.58 9.52 14.15 51.99 8.17 14.42 52.79 8.85 3 0 1000.00 -999 ? >ILE~B 46 15.36 58.10 12.20 14.89 59.39 11.90 15.12 58.74 12.05 3 0 1000.00 -999 ? >GLU~B 47 15.00 56.37 17.22 15.83 58.31 17.54 15.41 57.34 17.38 2 0 1000.00 -999 ? >CYH~B 48 19.01 52.75 14.53 17.34 50.46 14.40 18.18 51.60 14.46 2 0 1000.00 -999 ? >ILE~B 49 20.75 55.82 11.13 20.63 56.19 9.82 20.69 56.00 10.47 3 0 1000.00 -999 ? >LEU~B 50 20.72 58.56 15.62 20.00 60.30 14.51 20.36 59.43 15.07 3 0 1000.00 -999 ? >ASP~B 51 21.43 54.07 18.42 19.92 55.02 19.57 20.67 54.54 18.99 2 0 1000.00 -999 ? >THR~B 52 24.81 53.01 15.66 24.61 51.37 14.23 24.71 52.19 14.95 2 0 1000.00 -999 ? >GLY~B 53 26.51 56.29 14.61 26.38 55.94 15.35 26.45 56.11 14.98 1 0 1000.00 -999 ? >ASN~B 54 25.76 57.58 19.25 25.17 59.63 19.22 25.46 58.61 19.23 2 0 1000.00 -999 ? >ASP~B 55 27.52 52.48 19.14 25.91 52.38 20.53 26.71 52.43 19.83 2 0 1000.00 -999 ? >MET?B 56 30.77 53.97 16.28 30.77 51.36 14.09 30.77 52.66 15.19 2 0 1000.00 -999 ? >ILE~B 57 30.94 58.72 17.31 30.52 60.07 16.97 30.73 59.40 17.14 3 0 1000.00 -999 ? >ASP~B 58 31.12 56.08 21.91 29.75 57.71 22.33 30.43 56.90 22.12 2 0 1000.00 -999 ? >GLY~B 59 34.01 53.22 20.24 34.21 53.94 19.93 34.11 53.58 20.08 1 0 1000.00 -999 ? >PHE~B 60 36.06 53.02 15.75 35.83 50.41 15.00 35.94 51.72 15.38 3 0 1000.00 -999 ? >ILE.B 61 38.44 57.71 20.20 39.29 57.43 21.08 38.86 57.57 20.64 3 0 1000.00 -999 ? >MET?B 62 35.84 59.93 16.62 33.68 57.52 13.91 34.76 58.72 15.27 2 0 1000.00 -999 ? >ARG.B 63 34.39 66.95 14.92 37.39 67.65 15.16 35.89 67.30 15.04 2 0 1000.00 -999 ? >ASP.B 64 32.43 65.02 20.87 31.06 64.38 22.32 31.74 64.70 21.59 2 0 1000.00 -999 ? >PRO.B 65 28.08 63.21 18.25 29.43 65.02 18.09 28.75 64.11 18.17 3 0 1000.00 -999 ? >GLY.B 66 26.90 68.47 18.71 26.64 68.02 18.03 26.77 68.25 18.37 1 0 1000.00 -999 ? >SER~B 67 24.10 67.59 16.26 25.45 68.53 14.46 24.78 68.06 15.36 2 0 1000.00 -999 ? >TYR~B 68 20.22 64.08 15.80 18.84 63.80 18.21 19.53 63.94 17.01 3 0 1000.00 -999 ? >ASP~B 69 23.35 67.51 10.91 21.70 67.64 9.60 22.52 67.58 10.25 2 0 1000.00 -999 ? >ASP~B 70 27.48 66.74 14.19 28.99 68.17 13.76 28.24 67.45 13.98 2 0 1000.00 -999 ? >ILE~B 71 25.68 61.41 14.18 25.18 60.40 15.15 25.43 60.91 14.67 3 0 1000.00 -999 ? >MET?B 72 26.46 61.57 9.84 25.45 59.10 7.92 25.95 60.33 8.88 2 0 1000.00 -999 ? >ASP~B 73 28.99 65.71 9.30 27.53 66.78 8.20 28.26 66.25 8.75 2 0 1000.00 -999 ? >ILE~B 74 31.44 62.52 12.87 31.75 62.85 14.14 31.60 62.68 13.51 3 0 1000.00 -999 ? >LEU~B 75 29.52 58.41 9.77 28.82 57.15 11.43 29.17 57.78 10.60 3 0 1000.00 -999 ? >VAL~B 76 31.51 60.76 6.40 30.39 61.90 4.90 30.95 61.33 5.65 3 0 1000.00 -999 ? >ASP~B 77 34.83 63.36 8.90 33.95 65.26 8.57 34.39 64.31 8.74 2 0 1000.00 -999 ? >GLU~B 78 35.77 59.41 11.61 37.82 59.47 12.14 36.80 59.44 11.87 2 0 1000.00 -999 ? >LYS.B 79 35.24 57.31 5.75 37.16 61.71 3.47 36.20 59.51 4.61 2 0 1000.00 -999 ? >VAL.B 80 32.54 55.02 7.24 31.91 54.75 9.36 32.23 54.88 8.30 3 0 1000.00 -999 ? >VAL.B 81 29.94 55.94 4.59 28.19 56.53 5.82 29.07 56.24 5.20 3 0 1000.00 -999 ? >THR~B 82 30.34 57.86 1.28 29.50 56.67 -0.38 29.92 57.27 0.45 2 0 1000.00 -999 ? >GLU~B 83 29.82 63.99 0.22 31.14 65.57 -0.25 30.48 64.78 -0.01 2 0 1000.00 -999 ? >LYS~B 84 26.58 60.98 -0.91 23.68 59.81 -6.24 25.13 60.39 -3.58 2 0 1000.00 -999 ? >GLU~B 85 25.80 55.81 0.81 27.29 54.29 0.92 26.54 55.05 0.87 2 0 1000.00 -999 ? >GLY~B 86 25.81 60.67 4.32 25.36 60.72 3.62 25.59 60.70 3.97 1 0 1000.00 -999 ? >ASP~B 87 24.18 63.94 1.12 25.67 65.45 1.30 24.93 64.70 1.21 2 0 1000.00 -999 ? >GLU~B 88 21.28 59.94 -0.70 20.86 58.26 -1.89 21.07 59.10 -1.29 2 0 1000.00 -999 ? >LEU~B 89 21.71 58.73 5.94 21.93 56.61 5.43 21.82 57.67 5.68 3 0 1000.00 -999 ? >LYS~B 90 20.62 63.18 6.61 25.23 66.92 6.11 22.93 65.05 6.36 2 0 1000.00 -999 ? >LYS~B 91 17.51 63.81 4.47 19.06 66.71 0.55 18.28 65.26 2.51 2 0 1000.00 -999 ? >LEU~B 92 15.95 59.44 6.16 14.45 57.96 6.87 15.20 58.70 6.52 3 0 1000.00 -999 ? >ILE~B 93 18.63 62.12 10.06 19.80 61.75 10.70 19.21 61.94 10.38 3 0 1000.00 -999 ? >ALA~B 94 15.65 65.54 8.91 15.78 66.29 7.58 15.71 65.91 8.25 2 0 1000.00 -999 ? >TYR~B 95 10.08 63.17 8.31 7.36 63.69 7.82 8.72 63.43 8.07 3 0 1000.00 -999 ? >ARG~B 96 15.63 62.01 15.64 15.22 61.97 18.68 15.42 61.99 17.16 2 0 1000.00 -999 ? >LYS~B 97 11.62 66.09 14.64 11.93 72.40 15.72 11.78 69.25 15.18 2 0 1000.00 -999 ? >THR~B 98 8.30 65.60 12.88 7.54 66.13 10.94 7.92 65.86 11.91 2 0 1000.00 -999 ? >LEU~B 99 8.90 60.81 13.44 8.60 59.68 11.61 8.75 60.24 12.52 3 0 1000.00 -999 ? >VAL~B 100 9.09 62.44 17.61 11.26 62.11 17.56 10.17 62.27 17.58 3 0 1000.00 -999 ? >GLN~B 101 9.14 68.26 19.44 10.79 69.61 19.38 9.97 68.94 19.41 2 0 1000.00 -999 ? >GLN~B 102 7.20 69.76 15.73 7.97 71.28 14.45 7.58 70.52 15.09 2 0 1000.00 -999 ? >TYR~B 103 3.29 63.76 17.90 2.38 64.62 20.40 2.84 64.19 19.15 3 0 1000.00 -999 ? >LEU~B 104 -0.09 67.52 15.36 -1.40 67.53 17.12 -0.75 67.53 16.24 3 0 1000.00 -999 ? >LEU~B 105 3.36 68.38 11.45 2.82 70.38 12.08 3.09 69.38 11.76 3 0 1000.00 -999 ? >ALA~B 106 3.55 63.75 10.51 3.73 62.58 11.46 3.64 63.16 10.98 2 0 1000.00 -999 ? >ASP~B 107 2.82 63.97 5.99 1.82 63.77 4.12 2.32 63.87 5.06 2 0 1000.00 -999 ? >SER~B 108 2.98 59.16 6.11 2.30 57.77 7.98 2.64 58.46 7.05 2 0 1000.00 -999 ? >GLY~B 109 2.95 59.97 2.37 3.46 60.23 2.97 3.21 60.10 2.67 1 0 1000.00 -999 ? >GLU~B 110 7.00 64.47 3.79 6.63 66.28 4.85 6.81 65.38 4.32 2 0 1000.00 -999 ? >LEU~B 111 7.16 59.14 6.23 8.44 58.18 7.73 7.80 58.66 6.98 3 0 1000.00 -999 ? >TYR~B 112 5.77 55.54 0.60 5.91 53.62 -1.42 5.84 54.58 -0.41 3 0 1000.00 -999 ? >ARG~B 113 6.01 61.38 -2.41 3.89 62.66 -0.57 4.95 62.02 -1.49 2 0 1000.00 -999 ? >LEU~B 114 11.40 60.61 3.25 12.42 62.45 3.85 11.91 61.53 3.55 3 0 1000.00 -999 ? >ILE~B 115 11.55 55.34 3.52 11.32 54.55 4.69 11.43 54.94 4.11 3 0 1000.00 -999 ? >LYS~B 116 11.81 55.26 -1.01 9.30 50.78 -3.14 10.55 53.02 -2.07 2 0 1000.00 -999 ? >ALA~B 117 14.09 57.97 -2.38 13.90 59.46 -2.18 13.99 58.72 -2.28 2 0 1000.00 -999 ? >HIS~B 118 16.98 59.23 0.67 16.83 61.21 0.01 16.91 60.22 0.34 3 0 1000.00 -999 ? >GLN~B 119 14.70 51.04 -0.22 12.98 50.23 -1.19 13.84 50.64 -0.70 2 0 1000.00 -999 ? >THR~B 120 19.65 52.07 -1.47 20.35 51.76 -3.49 20.00 51.91 -2.48 2 0 1000.00 -999 ? >ALA~B 121 21.62 54.27 0.99 21.49 55.76 1.14 21.55 55.01 1.06 2 0 1000.00 -999 ? >LEU~B 122 18.00 52.80 3.90 16.93 54.40 4.94 17.47 53.60 4.42 3 0 1000.00 -999 ? >GLN~B 123 18.18 48.50 0.97 17.55 48.02 -1.01 17.86 48.26 -0.02 2 0 1000.00 -999 ? >ASP~B 124 24.51 50.62 1.14 24.16 49.74 -0.76 24.34 50.18 0.19 2 0 1000.00 -999 ? >PHE~B 125 23.66 52.81 7.78 24.64 53.83 10.21 24.15 53.32 9.00 3 0 1000.00 -999 ? >PRO~B 126 22.23 47.89 7.43 24.34 48.67 7.25 23.29 48.28 7.34 3 0 1000.00 -999 ? >LYS~B 127 27.07 46.89 4.97 23.07 45.25 0.56 25.07 46.07 2.76 2 0 1000.00 -999 ? >ARG~B 128 29.50 51.73 2.99 28.97 51.38 -0.01 29.24 51.56 1.49 2 0 1000.00 -999 ? >ILE~B 129 27.92 49.69 10.24 28.23 50.81 11.13 28.07 50.25 10.69 3 0 1000.00 -999 ? >ARG~B 130 27.12 43.37 8.66 24.06 43.48 8.46 25.59 43.42 8.56 2 0 1000.00 -999 ? >SER~B 131 32.82 46.53 6.66 33.85 47.27 4.58 33.33 46.90 5.62 2 0 1000.00 -999 ? >TYR~B 132 34.66 51.51 9.89 36.40 53.44 10.94 35.53 52.48 10.41 3 0 1000.00 -999 ? >LEU~B 133 32.72 46.29 12.50 31.38 47.19 13.95 32.05 46.74 13.23 3 0 1000.00 -999 ? >GLU~B 134 33.91 42.55 8.88 34.26 40.68 9.79 34.09 41.61 9.33 2 0 1000.00 -999 ? >THR~B 135 38.58 46.14 8.85 38.87 47.45 7.14 38.72 46.80 7.99 2 0 1000.00 -999 ? >GLU~B 136 38.53 50.21 11.66 40.48 50.88 11.16 39.51 50.55 11.41 2 0 1000.00 -999 ? >LEU~B 137 37.15 45.06 15.40 36.52 46.74 16.66 36.83 45.90 16.03 3 0 1000.00 -999 ? >GLY~B 138 38.59 41.67 12.60 37.90 42.08 12.83 38.25 41.88 12.71 1 0 1000.00 -999 ? >PRO.B 139 37.52 37.58 11.65 36.43 39.45 12.23 36.97 38.51 11.94 3 0 1000.00 -999 ? >VAL.B 140 35.21 38.21 15.86 35.81 36.19 16.54 35.51 37.20 16.20 3 0 1000.00 -999 ? >SER.B 141 36.27 40.65 18.61 37.89 41.33 20.31 37.08 40.99 19.46 2 0 1000.00 -999 ? >ALA.B 142 34.69 43.87 19.88 33.65 43.93 20.98 34.17 43.90 20.43 2 0 1000.00 -999 ? >PHE.B 143 37.44 44.84 23.44 35.43 44.84 25.41 36.44 44.84 24.42 3 0 1000.00 -999 ?