REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-SEP-06 2IAZ COMPND HYPOTHETICAL PROTEIN SP1372; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; SOURCE 3 ORGANISM_TAXID: 170187; SOURCE 4 STRAIN: TIGR4; SOURCE 5 GENE: SP1372; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PDM68 AUTHOR R.ZHANG,L.BIGELOW,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 60 8 HET MSE A 69 8 HET MSE B 1 8 HET MSE B 60 8 HET MSE B 69 8 HET MSE C 60 8 HET MSE C 69 8 HET MSE D 1 8 HET MSE D 60 8 HET MSE D 69 8 >GLY~A 0 40.24 59.42 4.40 39.44 59.32 4.24 39.84 59.37 4.32 1 0 1000.00 -999 ? >MET?A 1 37.45 57.49 6.14 34.47 58.12 9.04 35.96 57.81 7.59 2 0 1000.00 -999 ? >SER~A 2 35.06 57.48 3.16 35.56 59.21 1.54 35.31 58.35 2.35 2 0 1000.00 -999 ? >ASN~A 3 39.31 56.79 1.00 39.49 58.47 -0.27 39.40 57.63 0.37 2 0 1000.00 -999 ? >ILE~A 4 38.84 53.36 4.99 39.66 53.36 5.21 39.25 53.36 5.10 3 0 1000.00 -999 ? >TYR~A 5 33.95 52.99 5.76 34.35 52.41 8.50 34.15 52.70 7.13 3 0 1000.00 -999 ? >ASP~A 6 34.86 53.84 -1.24 33.46 55.36 -1.32 34.16 54.60 -1.28 2 0 1000.00 -999 ? >SER~A 7 37.52 50.45 -0.88 39.32 52.03 -1.04 38.42 51.24 -0.96 2 0 1000.00 -999 ? >ALA~A 8 36.26 48.12 1.76 35.91 48.61 3.19 36.09 48.36 2.48 2 0 1000.00 -999 ? >ASN~A 9 31.97 49.12 -0.36 30.19 48.63 -1.56 31.08 48.87 -0.96 2 0 1000.00 -999 ? >GLU~A 10 34.87 49.41 -4.84 36.21 50.88 -5.54 35.54 50.14 -5.19 2 0 1000.00 -999 ? >LEU~A 11 37.91 44.72 -1.02 39.42 43.20 -0.76 38.66 43.96 -0.89 3 0 1000.00 -999 ? >SER~A 12 33.84 43.01 -0.25 32.01 42.82 1.35 32.92 42.92 0.55 2 0 1000.00 -999 ? >ARG~A 13 29.30 45.88 -4.33 26.75 47.60 -3.57 28.02 46.74 -3.95 2 0 1000.00 -999 ? >GLY~A 14 34.71 41.68 -5.33 34.35 41.36 -4.68 34.53 41.52 -5.01 1 0 1000.00 -999 ? >LEU~A 15 35.70 38.86 -1.52 37.74 39.02 -0.79 36.72 38.94 -1.16 3 0 1000.00 -999 ? >ARG~A 16 29.15 39.40 -0.47 28.60 42.46 -0.75 28.88 40.93 -0.61 2 0 1000.00 -999 ? >GLY~A 17 31.82 37.87 -6.91 32.39 37.55 -6.49 32.11 37.71 -6.70 1 0 1000.00 -999 ? >LEU~A 18 35.84 35.36 -5.95 37.95 35.74 -5.91 36.90 35.55 -5.93 3 0 1000.00 -999 ? >PRO~A 19 34.91 33.10 -10.81 34.34 32.88 -8.64 34.62 32.99 -9.72 3 0 1000.00 -999 ? >GLU~A 20 38.28 30.20 -6.45 38.72 31.54 -8.05 38.50 30.87 -7.25 2 0 1000.00 -999 ? >TYR~A 21 32.12 33.88 -2.12 29.89 34.07 -0.47 31.00 33.98 -1.30 3 0 1000.00 -999 ? >LYS~A 22 30.43 31.23 -5.40 27.88 35.46 -9.75 29.16 33.35 -7.57 2 0 1000.00 -999 ? >ALA~A 23 31.68 27.62 -5.81 33.03 27.18 -6.37 32.35 27.40 -6.09 2 0 1000.00 -999 ? >VAL~A 24 31.87 27.28 -1.98 33.61 27.66 -0.54 32.74 27.47 -1.26 3 0 1000.00 -999 ? >LYS~A 25 28.42 28.86 -1.37 24.49 31.08 0.92 26.46 29.97 -0.22 2 0 1000.00 -999 ? >ALA~A 26 26.82 26.61 -4.00 27.10 26.61 -5.55 26.96 26.61 -4.78 2 0 1000.00 -999 ? >ALA~A 27 28.49 23.53 -2.43 29.99 23.19 -2.45 29.24 23.36 -2.44 2 0 1000.00 -999 ? >LYS~A 28 27.34 24.46 1.09 25.52 24.17 5.73 26.43 24.31 3.41 2 0 1000.00 -999 ? >ASP~A 29 23.44 25.96 -1.39 23.42 28.04 -0.78 23.43 27.00 -1.08 2 0 1000.00 -999 ? >ALA~A 30 23.94 21.48 -1.85 24.96 21.02 -2.90 24.45 21.25 -2.38 2 0 1000.00 -999 ? >ILE~A 31 26.01 20.42 2.46 27.29 20.17 3.16 26.65 20.29 2.81 3 0 1000.00 -999 ? >ALA~A 32 21.89 22.04 3.14 21.71 23.56 3.14 21.80 22.80 3.14 2 0 1000.00 -999 ? >ALA~A 33 19.58 20.35 0.49 19.48 20.84 -0.98 19.53 20.59 -0.24 2 0 1000.00 -999 ? >ASP~A 34 22.28 16.34 0.35 22.46 14.21 0.05 22.37 15.28 0.20 2 0 1000.00 -999 ? >ALA~A 35 19.55 15.24 4.19 18.24 14.45 4.31 18.89 14.84 4.25 2 0 1000.00 -999 ? >GLU~A 36 24.06 10.92 3.65 24.32 9.37 2.24 24.19 10.14 2.94 2 0 1000.00 -999 ? >ALA~A 37 25.35 15.35 3.95 25.64 16.08 2.63 25.49 15.71 3.29 2 0 1000.00 -999 ? >SER~A 38 23.56 17.85 6.17 21.81 19.09 5.03 22.68 18.47 5.60 2 0 1000.00 -999 ? >LYS~A 39 23.73 15.41 9.07 24.24 11.42 13.33 23.98 13.41 11.20 2 0 1000.00 -999 ? >ILE~A 40 28.14 13.87 7.35 29.06 12.88 6.66 28.60 13.37 7.00 3 0 1000.00 -999 ? >PHE~A 41 28.59 20.28 7.22 30.24 22.54 7.00 29.41 21.41 7.11 3 0 1000.00 -999 ? >THR~A 42 26.26 18.89 11.54 24.15 19.06 11.86 25.21 18.97 11.70 2 0 1000.00 -999 ? >ASP~A 43 28.01 14.51 12.81 26.19 13.51 13.09 27.10 14.01 12.95 2 0 1000.00 -999 ? >TYR~A 44 33.31 17.55 10.49 36.07 17.83 10.14 34.69 17.69 10.32 3 0 1000.00 -999 ? >LEU~A 45 29.16 21.43 13.12 28.63 22.86 11.54 28.89 22.15 12.33 3 0 1000.00 -999 ? >ALA~A 46 29.66 19.07 16.78 28.45 18.14 16.96 29.05 18.60 16.87 2 0 1000.00 -999 ? >PHE~A 47 34.93 15.76 15.98 37.35 14.50 16.58 36.14 15.13 16.28 3 0 1000.00 -999 ? >GLN~A 48 35.01 22.59 15.14 36.72 23.62 15.98 35.87 23.11 15.56 2 0 1000.00 -999 ? >GLU~A 49 31.61 19.66 21.28 29.52 19.77 20.74 30.57 19.72 21.01 2 0 1000.00 -999 ? >GLU~A 50 34.21 15.92 20.77 34.03 13.85 20.24 34.12 14.88 20.50 2 0 1000.00 -999 ? >ILE~A 51 39.28 19.90 18.15 38.26 20.79 17.78 38.77 20.34 17.97 3 0 1000.00 -999 ? >GLN.A 52 36.99 24.01 22.03 35.65 25.40 22.94 36.32 24.70 22.48 2 0 1000.00 -999 ? >LYS.A 53 38.41 19.17 25.14 35.08 16.53 28.27 36.75 17.85 26.70 2 0 1000.00 -999 ? >LEU.A 54 42.04 18.41 21.95 42.88 16.74 20.76 42.46 17.58 21.36 3 0 1000.00 -999 ? >ALA.A 55 43.16 20.45 26.40 42.24 21.21 27.40 42.70 20.83 26.90 2 0 1000.00 -999 ? >MET?A 60 50.08 12.08 25.16 48.88 8.80 27.69 49.48 10.44 26.42 2 0 1000.00 -999 ? >PRO.A 61 50.49 9.89 21.44 48.86 11.06 22.47 49.68 10.47 21.95 3 0 1000.00 -999 ? >ASP~A 62 43.67 11.95 22.60 41.60 11.50 22.94 42.63 11.73 22.77 2 0 1000.00 -999 ? >ALA~A 63 43.70 7.57 20.49 43.98 6.22 21.06 43.84 6.90 20.77 2 0 1000.00 -999 ? >SER~A 64 39.96 8.19 20.75 37.82 8.21 21.93 38.89 8.20 21.34 2 0 1000.00 -999 ? >PHE~A 65 41.05 13.91 18.87 40.97 16.19 17.25 41.01 15.05 18.06 3 0 1000.00 -999 ? >GLN~A 66 44.23 8.34 16.15 43.86 7.49 14.21 44.04 7.91 15.18 2 0 1000.00 -999 ? >ALA~A 67 39.98 7.53 15.54 39.63 6.39 16.50 39.80 6.96 16.02 2 0 1000.00 -999 ? >LYS~A 68 36.96 9.87 15.62 34.70 8.83 20.50 35.83 9.35 18.06 2 0 1000.00 -999 ? >MET?A 69 38.73 12.45 13.53 41.28 15.81 13.14 40.00 14.13 13.34 2 0 1000.00 -999 ? >GLU~A 70 41.68 7.95 10.33 42.55 6.01 10.76 42.12 6.98 10.54 2 0 1000.00 -999 ? >GLY~A 71 36.42 8.63 10.93 36.66 9.36 10.73 36.54 9.00 10.83 1 0 1000.00 -999 ? >PHE~A 72 33.73 13.23 11.74 31.66 13.27 13.59 32.69 13.25 12.66 3 0 1000.00 -999 ? >GLY~A 73 37.60 12.27 7.25 36.99 11.67 7.32 37.30 11.97 7.28 1 0 1000.00 -999 ? >LYS~A 74 36.54 9.04 5.63 40.42 5.15 4.25 38.48 7.10 4.94 2 0 1000.00 -999 ? >GLN~A 75 31.66 9.52 8.23 29.76 10.01 9.08 30.71 9.76 8.66 2 0 1000.00 -999 ? >ILE~A 76 34.77 14.43 4.69 34.97 15.60 5.28 34.87 15.01 4.98 3 0 1000.00 -999 ? >GLN~A 77 38.38 11.68 1.85 38.69 13.45 0.65 38.54 12.56 1.25 2 0 1000.00 -999 ? >GLY~A 78 33.00 9.10 0.88 32.88 9.89 0.91 32.94 9.50 0.89 1 0 1000.00 -999 ? >ASN~A 79 29.80 12.51 1.53 27.91 13.36 1.13 28.86 12.93 1.33 2 0 1000.00 -999 ? >SER~A 80 30.75 13.81 -2.92 30.59 12.13 -4.63 30.67 12.97 -3.77 2 0 1000.00 -999 ? >LEU~A 81 27.51 16.99 -1.18 25.77 17.13 -2.48 26.64 17.06 -1.83 3 0 1000.00 -999 ? >LEU~A 82 31.25 16.02 2.53 29.84 16.01 4.14 30.54 16.01 3.34 3 0 1000.00 -999 ? >SER~A 83 34.47 16.42 -0.50 34.06 14.30 -1.69 34.26 15.36 -1.10 2 0 1000.00 -999 ? >GLU~A 84 31.87 20.41 -4.74 33.15 20.71 -6.45 32.51 20.56 -5.59 2 0 1000.00 -999 ? >PHE~A 85 31.93 22.61 1.97 32.17 24.68 3.82 32.05 23.65 2.90 3 0 1000.00 -999 ? >PHE~A 86 35.76 19.88 3.77 34.37 19.85 6.20 35.06 19.87 4.98 3 0 1000.00 -999 ? >THR~A 87 38.20 21.19 -1.65 38.62 19.85 -3.28 38.41 20.52 -2.46 2 0 1000.00 -999 ? >LYS~A 88 36.54 24.39 -2.81 35.29 23.11 -7.89 35.91 23.75 -5.35 2 0 1000.00 -999 ? >GLN~A 89 36.41 26.10 3.19 35.00 25.79 4.82 35.70 25.95 4.00 2 0 1000.00 -999 ? >GLN~A 90 42.54 23.97 0.97 43.65 22.32 0.24 43.10 23.15 0.60 2 0 1000.00 -999 ? >GLN~A 91 40.78 25.40 -4.70 39.62 24.43 -6.17 40.20 24.92 -5.43 2 0 1000.00 -999 ? >LEU~A 92 37.47 30.02 -1.04 36.22 31.84 -0.66 36.85 30.93 -0.85 3 0 1000.00 -999 ? >ALA~A 93 40.95 30.12 1.80 41.10 28.89 2.70 41.03 29.51 2.25 2 0 1000.00 -999 ? >ILE~A 94 44.69 29.64 -1.30 45.26 28.82 -1.19 44.97 29.23 -1.25 3 0 1000.00 -999 ? >TYR~A 95 41.62 33.52 -4.26 42.04 32.90 -6.96 41.83 33.21 -5.61 3 0 1000.00 -999 ? >LEU~A 96 40.26 34.52 2.15 38.09 34.79 1.93 39.17 34.66 2.04 3 0 1000.00 -999 ? >SER~A 97 44.59 34.74 2.94 46.57 33.54 3.42 45.58 34.14 3.18 2 0 1000.00 -999 ? >ASP~A 98 46.15 36.13 -1.35 47.83 35.44 -2.35 46.99 35.78 -1.85 2 0 1000.00 -999 ? >ILE~A 99 42.54 39.38 -0.07 42.42 40.40 -1.09 42.48 39.89 -0.58 3 0 1000.00 -999 ? >GLU~A 100 43.41 38.74 6.47 42.19 37.09 7.28 42.80 37.92 6.87 2 0 1000.00 -999 ? >LYS~A 101 48.08 39.92 3.80 49.70 34.53 2.37 48.89 37.23 3.09 2 0 1000.00 -999 ? >ILE~A 102 47.01 42.89 0.05 46.96 43.03 -1.41 46.99 42.96 -0.68 3 0 1000.00 -999 ? >VAL~A 103 44.99 44.69 3.47 42.77 44.54 3.58 43.88 44.62 3.53 3 0 1000.00 -999 ? >PHE~A 104 44.73 43.44 7.92 42.01 43.70 8.28 43.37 43.57 8.10 3 0 1000.00 -999 ? >GLU~A 105 51.99 45.55 3.91 53.66 44.40 4.40 52.82 44.98 4.16 2 0 1000.00 -999 ? >PRO~A 106 48.76 48.91 5.65 50.11 47.72 6.98 49.43 48.31 6.32 3 0 1000.00 -999 ? >VAL~A 107 49.24 46.58 10.71 47.30 46.11 11.60 48.27 46.34 11.16 3 0 1000.00 -999 ? >SER~A 108 52.09 44.01 10.34 51.52 42.16 8.98 51.81 43.08 9.66 2 0 1000.00 -999 ? >GLU~A 109 54.65 47.65 7.85 54.64 49.20 6.52 54.65 48.42 7.19 2 0 1000.00 -999 ? >LEU.A 110 51.83 48.31 13.97 50.85 50.22 13.61 51.34 49.26 13.79 3 0 1000.00 -999 ? >LEU.A 111 53.80 43.33 14.92 51.82 42.61 15.46 52.81 42.97 15.19 3 0 1000.00 -999 ? >GLY~B 0 42.61 -3.18 41.53 41.93 -2.71 41.77 42.27 -2.95 41.65 1 0 1000.00 -999 ? >MET?B 1 40.18 -0.94 39.72 36.70 -1.41 37.50 38.44 -1.17 38.61 2 0 1000.00 -999 ? >SER~B 2 38.54 -0.60 43.16 36.91 -2.25 43.76 37.73 -1.43 43.46 2 0 1000.00 -999 ? >ASN~B 3 43.27 0.13 44.32 43.57 -1.57 45.56 43.42 -0.72 44.94 2 0 1000.00 -999 ? >ILE~B 4 41.78 3.36 40.39 42.60 4.41 39.49 42.19 3.88 39.94 3 0 1000.00 -999 ? >TYR~B 5 36.94 4.01 40.63 36.76 4.28 37.84 36.85 4.15 39.24 3 0 1000.00 -999 ? >ASP~B 6 39.27 2.93 47.22 37.97 1.36 47.59 38.62 2.15 47.41 2 0 1000.00 -999 ? >SER~B 7 41.68 6.42 46.55 43.57 4.87 46.57 42.63 5.65 46.56 2 0 1000.00 -999 ? >ALA~B 8 40.18 8.89 44.13 39.66 8.63 42.69 39.92 8.76 43.41 2 0 1000.00 -999 ? >ASN~B 9 36.16 8.05 46.73 34.41 8.84 47.67 35.28 8.44 47.20 2 0 1000.00 -999 ? >GLU~B 10 41.18 8.07 50.06 42.23 7.08 51.65 41.71 7.58 50.85 2 0 1000.00 -999 ? >LEU~B 11 42.25 11.92 46.63 43.92 13.16 46.10 43.08 12.54 46.37 3 0 1000.00 -999 ? >SER~B 12 38.22 13.95 46.86 36.27 14.46 45.63 37.25 14.20 46.24 2 0 1000.00 -999 ? >ARG~B 13 34.73 10.62 51.28 32.37 8.62 50.89 33.55 9.62 51.09 2 0 1000.00 -999 ? >GLY~B 14 39.93 15.09 51.87 39.45 15.44 51.33 39.69 15.27 51.60 1 0 1000.00 -999 ? >LEU~B 15 40.17 17.99 48.04 42.14 17.30 47.27 41.16 17.65 47.66 3 0 1000.00 -999 ? >ARG~B 16 34.61 17.16 47.42 33.24 14.46 48.21 33.93 15.81 47.81 2 0 1000.00 -999 ? >GLY~B 17 37.34 18.98 53.93 37.75 19.41 53.37 37.55 19.20 53.65 1 0 1000.00 -999 ? >LEU~B 18 40.94 21.84 52.24 42.94 21.09 51.94 41.94 21.46 52.09 3 0 1000.00 -999 ? >PRO~B 19 40.96 24.44 56.66 39.53 24.34 54.90 40.25 24.39 55.78 3 0 1000.00 -999 ? >GLU~B 20 42.68 26.78 51.69 43.63 25.35 52.95 43.15 26.06 52.32 2 0 1000.00 -999 ? >TYR~B 21 36.90 22.37 48.37 36.19 21.50 45.76 36.55 21.94 47.07 3 0 1000.00 -999 ? >LYS~B 22 34.83 25.22 52.56 36.26 22.12 57.83 35.55 23.67 55.20 2 0 1000.00 -999 ? >ALA~B 23 35.74 28.91 52.24 37.07 29.51 52.62 36.40 29.21 52.43 2 0 1000.00 -999 ? >VAL~B 24 35.40 29.08 48.37 36.92 28.56 46.80 36.16 28.82 47.58 3 0 1000.00 -999 ? >LYS~B 25 32.04 27.28 48.45 29.16 21.77 50.81 30.60 24.52 49.63 2 0 1000.00 -999 ? >ALA~B 26 30.67 29.52 51.22 31.17 29.61 52.69 30.92 29.57 51.96 2 0 1000.00 -999 ? >ALA~B 27 32.01 32.53 49.29 33.55 32.74 48.98 32.78 32.64 49.14 2 0 1000.00 -999 ? >LYS~B 28 30.14 31.40 46.10 27.88 31.25 41.36 29.01 31.32 43.73 2 0 1000.00 -999 ? >ASP~B 29 26.68 30.16 49.29 26.77 28.13 48.69 26.73 29.14 48.99 2 0 1000.00 -999 ? >ALA~B 30 27.46 34.63 49.53 28.53 35.03 50.59 27.99 34.83 50.06 2 0 1000.00 -999 ? >ILE~B 31 28.99 35.64 44.90 30.07 35.72 44.07 29.53 35.68 44.49 3 0 1000.00 -999 ? >ALA~B 32 24.70 34.44 44.87 24.45 32.90 44.76 24.57 33.67 44.82 2 0 1000.00 -999 ? >ALA~B 33 22.81 35.94 47.89 23.05 35.56 49.31 22.93 35.75 48.60 2 0 1000.00 -999 ? >ASP~B 34 25.59 39.65 47.54 25.90 41.62 48.07 25.74 40.63 47.80 2 0 1000.00 -999 ? >ALA~B 35 22.60 41.43 44.31 21.55 42.51 44.47 22.07 41.97 44.39 2 0 1000.00 -999 ? >GLU~B 36 26.80 45.73 43.97 28.09 46.77 45.14 27.44 46.25 44.56 2 0 1000.00 -999 ? >ALA~B 37 28.32 40.76 43.92 28.63 39.91 45.17 28.47 40.33 44.55 2 0 1000.00 -999 ? >SER~B 38 26.12 38.48 41.81 24.20 37.02 41.34 25.16 37.75 41.58 2 0 1000.00 -999 ? >LYS~B 39 25.68 40.96 38.99 24.68 43.80 34.30 25.18 42.38 36.64 2 0 1000.00 -999 ? >ILE~B 40 30.36 42.21 39.71 31.17 43.12 40.38 30.77 42.66 40.04 3 0 1000.00 -999 ? >PHE~B 41 30.33 35.52 39.85 31.58 32.99 39.88 30.95 34.26 39.86 3 0 1000.00 -999 ? >THR~B 42 27.54 37.19 35.98 25.35 36.92 36.05 26.44 37.05 36.02 2 0 1000.00 -999 ? >ASP~B 43 29.07 41.42 34.16 27.09 42.23 34.23 28.08 41.83 34.20 2 0 1000.00 -999 ? >TYR~B 44 34.84 38.42 35.63 37.61 38.42 35.42 36.23 38.42 35.52 3 0 1000.00 -999 ? >LEU~B 45 30.14 34.61 34.11 30.25 32.66 35.11 30.20 33.64 34.61 3 0 1000.00 -999 ? >ALA~B 46 29.82 36.80 30.24 28.64 37.74 30.17 29.23 37.27 30.21 2 0 1000.00 -999 ? >PHE~B 47 35.09 40.14 30.23 37.55 41.24 29.48 36.32 40.69 29.85 3 0 1000.00 -999 ? >GLN~B 48 34.53 32.60 29.32 36.55 32.02 29.03 35.54 32.31 29.17 2 0 1000.00 -999 ? >GLU~B 49 31.55 35.91 24.96 29.67 35.28 24.21 30.61 35.59 24.59 2 0 1000.00 -999 ? >GLU~B 50 34.24 40.49 25.09 34.63 42.57 25.40 34.44 41.53 25.24 2 0 1000.00 -999 ? >ILE~B 51 39.04 35.80 27.28 39.64 35.74 28.59 39.34 35.77 27.94 3 0 1000.00 -999 ? >GLN~B 52 36.81 32.03 24.47 34.81 31.22 24.73 35.81 31.62 24.60 2 0 1000.00 -999 ? >LYS~B 53 37.58 36.69 20.62 32.18 35.85 20.25 34.88 36.27 20.44 2 0 1000.00 -999 ? >LEU~B 54 41.55 38.02 23.02 43.10 39.41 23.63 42.32 38.72 23.33 3 0 1000.00 -999 ? >ALA~B 55 42.66 34.84 20.33 43.01 33.71 21.29 42.84 34.28 20.81 2 0 1000.00 -999 ? >GLN.B 56 39.48 35.83 16.03 37.71 34.76 16.55 38.60 35.29 16.29 2 0 1000.00 -999 ? >THR.B 57 42.01 39.08 16.89 40.49 40.52 17.43 41.25 39.80 17.16 2 0 1000.00 -999 ? >GLY.B 58 45.22 39.60 18.88 45.45 39.29 18.16 45.33 39.45 18.52 1 0 1000.00 -999 ? >GLN.B 59 48.96 38.90 14.94 47.21 37.64 15.04 48.08 38.27 14.99 2 0 1000.00 -999 ? >MET?B 60 48.76 43.83 18.41 47.68 47.40 16.34 48.22 45.61 17.37 2 0 1000.00 -999 ? >PRO.B 61 50.05 45.65 22.25 48.24 44.66 21.41 49.14 45.16 21.83 3 0 1000.00 -999 ? >ASP~B 62 43.18 43.86 22.29 41.14 44.29 21.84 42.16 44.08 22.06 2 0 1000.00 -999 ? >ALA~B 63 43.53 48.32 24.24 43.93 49.69 23.70 43.73 49.01 23.97 2 0 1000.00 -999 ? >SER~B 64 39.72 47.93 24.57 38.71 48.59 22.50 39.22 48.26 23.54 2 0 1000.00 -999 ? >PHE~B 65 40.94 42.12 26.21 41.15 39.96 27.97 41.05 41.04 27.09 3 0 1000.00 -999 ? >GLN~B 66 45.15 46.78 29.03 44.67 48.36 30.39 44.91 47.57 29.71 2 0 1000.00 -999 ? >ALA~B 67 40.65 48.56 29.76 40.15 49.78 28.93 40.40 49.17 29.35 2 0 1000.00 -999 ? >LYS~B 68 37.63 46.27 30.03 32.00 46.89 29.62 34.81 46.58 29.82 2 0 1000.00 -999 ? >MET?B 69 39.45 43.49 31.84 42.00 40.07 31.78 40.73 41.78 31.81 2 0 1000.00 -999 ? >GLU~B 70 42.76 47.92 34.70 43.83 49.64 34.06 43.30 48.78 34.38 2 0 1000.00 -999 ? >GLY~B 71 37.79 47.58 34.89 38.06 46.79 35.02 37.93 47.19 34.95 1 0 1000.00 -999 ? >PHE~B 72 34.86 43.03 34.23 32.46 42.92 32.79 33.66 42.97 33.51 3 0 1000.00 -999 ? >GLY~B 73 39.45 43.67 38.06 38.87 44.25 38.12 39.16 43.96 38.09 1 0 1000.00 -999 ? >LYS~B 74 38.91 46.81 40.03 41.93 51.48 37.12 40.42 49.14 38.57 2 0 1000.00 -999 ? >GLN~B 75 33.77 46.78 38.77 32.02 46.22 37.66 32.90 46.50 38.21 2 0 1000.00 -999 ? >ILE~B 76 37.05 41.44 41.23 37.03 40.22 40.61 37.04 40.83 40.92 3 0 1000.00 -999 ? >GLN~B 77 41.29 43.87 43.22 41.78 42.16 44.44 41.54 43.01 43.83 2 0 1000.00 -999 ? >GLY~B 78 36.50 46.56 45.68 36.29 45.82 45.54 36.39 46.19 45.61 1 0 1000.00 -999 ? >ASN~B 79 33.14 43.32 45.37 31.32 42.44 46.02 32.23 42.88 45.69 2 0 1000.00 -999 ? >SER~B 80 34.73 41.83 49.58 34.40 43.64 51.15 34.56 42.74 50.37 2 0 1000.00 -999 ? >LEU~B 81 31.07 38.92 48.23 29.63 39.05 49.81 30.35 38.99 49.02 3 0 1000.00 -999 ? >LEU~B 82 34.07 39.62 43.96 32.33 39.77 42.71 33.20 39.70 43.33 3 0 1000.00 -999 ? >SER~B 83 37.81 39.10 46.23 38.06 41.01 47.69 37.93 40.05 46.96 2 0 1000.00 -999 ? >GLU~B 84 35.82 35.08 50.74 37.36 34.40 52.11 36.59 34.74 51.43 2 0 1000.00 -999 ? >PHE~B 85 34.75 33.19 44.29 34.35 31.15 42.42 34.55 32.17 43.35 3 0 1000.00 -999 ? >PHE~B 86 38.08 35.74 41.90 36.11 35.71 39.93 37.09 35.72 40.92 3 0 1000.00 -999 ? >THR~B 87 41.63 34.49 46.59 41.97 36.04 48.24 41.80 35.27 47.41 2 0 1000.00 -999 ? >LYS~B 88 40.26 31.33 48.22 40.33 34.01 52.50 40.29 32.67 50.36 2 0 1000.00 -999 ? >GLN~B 89 38.78 29.20 42.43 40.37 28.99 40.93 39.57 29.09 41.68 2 0 1000.00 -999 ? >GLN~B 90 45.48 32.07 43.29 45.53 31.55 41.19 45.50 31.81 42.24 2 0 1000.00 -999 ? >GLN~B 91 45.05 30.77 49.09 47.21 30.78 48.77 46.13 30.77 48.93 2 0 1000.00 -999 ? >LEU~B 92 41.37 25.77 46.39 40.02 24.20 46.98 40.70 24.98 46.69 3 0 1000.00 -999 ? >ALA~B 93 44.15 25.68 42.91 43.82 26.63 41.80 43.98 26.15 42.35 2 0 1000.00 -999 ? >ILE~B 94 48.25 27.22 45.09 49.13 28.31 45.37 48.69 27.76 45.23 3 0 1000.00 -999 ? >TYR~B 95 46.67 24.28 48.65 46.97 26.69 50.07 46.82 25.48 49.36 3 0 1000.00 -999 ? >LEU~B 96 44.27 21.37 43.15 42.86 19.94 42.45 43.56 20.66 42.80 3 0 1000.00 -999 ? >SER~B 97 48.41 21.61 41.51 49.56 22.96 39.89 48.99 22.29 40.70 2 0 1000.00 -999 ? >ASP~B 98 51.37 20.35 45.12 52.45 22.16 44.88 51.91 21.25 45.00 2 0 1000.00 -999 ? >ILE~B 99 46.97 17.04 44.71 45.96 16.82 45.65 46.47 16.93 45.18 3 0 1000.00 -999 ? >GLU~B 100 47.20 18.07 38.28 48.07 17.33 36.53 47.64 17.70 37.40 2 0 1000.00 -999 ? >LYS~B 101 51.93 16.34 40.15 54.05 21.32 40.36 52.99 18.83 40.26 2 0 1000.00 -999 ? >ILE~B 102 51.38 13.38 44.02 51.54 13.43 45.33 51.46 13.41 44.67 3 0 1000.00 -999 ? >VAL~B 103 48.73 11.73 41.00 46.60 11.87 41.45 47.66 11.80 41.23 3 0 1000.00 -999 ? >PHE~B 104 47.64 12.99 36.48 44.85 12.76 36.52 46.25 12.87 36.50 3 0 1000.00 -999 ? >GLU~B 105 55.78 10.73 38.99 56.88 12.07 37.71 56.33 11.40 38.35 2 0 1000.00 -999 ? >PRO~B 106 51.84 7.26 38.43 52.94 8.30 36.83 52.39 7.78 37.63 3 0 1000.00 -999 ? >VAL~B 107 51.57 9.45 33.26 49.55 9.96 32.74 50.56 9.71 33.00 3 0 1000.00 -999 ? >SER~B 108 54.64 11.81 32.97 54.35 13.57 34.67 54.50 12.69 33.82 2 0 1000.00 -999 ? >GLU~B 109 57.34 7.82 35.41 57.95 6.00 36.37 57.65 6.91 35.89 2 0 1000.00 -999 ? >LEU~B 110 53.36 7.28 29.71 52.68 5.25 30.12 53.02 6.26 29.91 3 0 1000.00 -999 ? >LEU~B 111 55.16 12.47 28.41 53.06 13.07 28.73 54.11 12.77 28.57 3 0 1000.00 -999 ? >LYS~B 112 59.28 10.34 28.23 63.83 12.76 31.00 61.55 11.55 29.61 2 0 1000.00 -999 ? >SER.C 2 37.17 46.74 -9.98 36.29 48.06 -8.05 36.73 47.40 -9.02 2 0 1000.00 -999 ? >ASN~C 3 40.28 42.90 -10.14 42.28 43.55 -9.85 41.28 43.22 -9.99 2 0 1000.00 -999 ? >ILE~C 4 39.99 40.74 -5.33 39.81 39.28 -5.52 39.90 40.01 -5.43 3 0 1000.00 -999 ? >TYR~C 5 44.93 40.84 -6.70 44.79 38.07 -6.66 44.86 39.46 -6.68 3 0 1000.00 -999 ? >ASP~C 6 42.69 47.03 -8.01 43.89 46.81 -9.74 43.29 46.92 -8.88 2 0 1000.00 -999 ? >SER~C 7 40.72 47.13 -4.11 38.62 46.64 -5.17 39.67 46.89 -4.64 2 0 1000.00 -999 ? >ALA~C 8 42.85 45.43 -1.46 43.20 43.93 -1.47 43.03 44.68 -1.46 2 0 1000.00 -999 ? >ASN~C 9 46.63 47.51 -3.57 48.08 45.94 -3.51 47.36 46.73 -3.54 2 0 1000.00 -999 ? >GLU~C 10 41.78 52.25 -3.43 39.93 52.13 -4.70 40.85 52.19 -4.07 2 0 1000.00 -999 ? >LEU~C 11 41.45 48.46 1.25 40.03 48.13 2.96 40.74 48.29 2.10 3 0 1000.00 -999 ? >SER~C 12 45.72 49.26 2.63 47.46 48.47 1.21 46.59 48.87 1.92 2 0 1000.00 -999 ? >ARG~C 13 48.51 52.83 -2.28 46.89 51.57 -4.60 47.70 52.20 -3.44 2 0 1000.00 -999 ? >GLY~C 14 43.77 54.21 2.87 44.38 53.75 3.20 44.08 53.98 3.04 1 0 1000.00 -999 ? >LEU~C 15 45.11 51.21 6.26 44.39 50.02 7.79 44.75 50.62 7.03 3 0 1000.00 -999 ? >ARG~C 16 50.80 52.45 3.57 52.53 50.19 4.71 51.67 51.32 4.14 2 0 1000.00 -999 ? >GLY~C 17 46.46 57.53 5.27 46.27 57.05 5.86 46.36 57.29 5.57 1 0 1000.00 -999 ? >LEU~C 18 43.60 56.20 9.03 41.50 55.71 8.84 42.55 55.95 8.94 3 0 1000.00 -999 ? >PRO~C 19 43.97 61.49 9.97 45.03 59.56 10.46 44.50 60.53 10.22 3 0 1000.00 -999 ? >GLU~C 20 41.99 57.18 14.11 40.98 58.53 12.79 41.49 57.85 13.45 2 0 1000.00 -999 ? >TYR~C 21 48.20 53.51 10.09 50.41 51.85 9.78 49.30 52.68 9.94 3 0 1000.00 -999 ? >LYS~C 22 49.65 57.57 11.61 48.41 61.88 6.98 49.03 59.73 9.30 2 0 1000.00 -999 ? >ALA~C 23 49.16 58.33 15.33 47.87 58.89 15.89 48.51 58.61 15.61 2 0 1000.00 -999 ? >VAL~C 24 49.61 54.66 16.23 48.25 52.90 16.56 48.93 53.78 16.40 3 0 1000.00 -999 ? >LYS~C 25 52.80 54.31 14.11 57.32 51.79 11.81 55.06 53.05 12.96 2 0 1000.00 -999 ? >ALA~C 26 54.25 57.41 15.79 53.61 58.83 15.78 53.93 58.12 15.79 2 0 1000.00 -999 ? >ALA~C 27 53.50 55.97 19.29 52.13 55.93 19.95 52.81 55.95 19.62 2 0 1000.00 -999 ? >LYS~C 28 54.91 52.52 18.44 56.82 47.35 18.81 55.86 49.93 18.62 2 0 1000.00 -999 ? >ASP~C 29 58.39 54.99 15.94 57.72 54.25 14.05 58.06 54.62 15.00 2 0 1000.00 -999 ? >ALA~C 30 58.54 56.21 20.23 57.55 57.22 20.76 58.05 56.71 20.50 2 0 1000.00 -999 ? >ILE~C 31 56.76 52.20 22.38 55.69 51.57 23.02 56.22 51.88 22.70 3 0 1000.00 -999 ? >ALA~C 32 60.60 51.24 20.18 60.58 51.14 18.64 60.59 51.19 19.41 2 0 1000.00 -999 ? >ALA~C 33 63.24 53.84 21.18 63.26 55.18 20.48 63.25 54.51 20.83 2 0 1000.00 -999 ? >ASP~C 34 61.62 54.35 25.55 61.73 54.58 27.69 61.67 54.47 26.62 2 0 1000.00 -999 ? >ALA~C 35 63.99 50.33 26.88 65.37 50.26 27.50 64.68 50.29 27.19 2 0 1000.00 -999 ? >GLU~C 36 61.96 52.68 31.78 60.63 53.97 32.89 61.29 53.33 32.34 2 0 1000.00 -999 ? >ALA~C 37 58.47 51.21 27.55 58.15 52.41 26.67 58.31 51.81 27.11 2 0 1000.00 -999 ? >SER~C 38 59.67 48.42 25.21 60.94 49.44 23.46 60.31 48.93 24.34 2 0 1000.00 -999 ? >LYS~C 39 60.11 45.74 27.83 61.60 40.51 29.88 60.85 43.13 28.86 2 0 1000.00 -999 ? >ILE~C 40 56.12 47.76 29.96 55.57 48.53 31.09 55.84 48.15 30.52 3 0 1000.00 -999 ? >PHE~C 41 54.74 47.23 23.44 52.92 47.33 21.35 53.83 47.28 22.39 3 0 1000.00 -999 ? >THR~C 42 57.04 43.02 25.08 59.05 42.38 24.44 58.04 42.70 24.76 2 0 1000.00 -999 ? >ASP~C 43 56.23 42.22 29.83 58.31 41.95 30.25 57.27 42.08 30.04 2 0 1000.00 -999 ? >TYR~C 44 50.26 44.32 27.66 47.51 44.14 27.78 48.89 44.23 27.72 3 0 1000.00 -999 ? >LEU~C 45 53.05 41.44 23.49 52.56 42.33 21.59 52.81 41.89 22.54 3 0 1000.00 -999 ? >ALA~C 46 53.46 37.89 26.20 54.79 37.76 26.96 54.12 37.83 26.58 2 0 1000.00 -999 ? >PHE~C 47 49.36 39.37 30.69 47.21 39.25 32.51 48.28 39.31 31.60 3 0 1000.00 -999 ? >GLN~C 48 47.49 41.00 24.90 46.51 41.64 23.07 47.00 41.32 23.99 2 0 1000.00 -999 ? >GLU~C 49 51.20 35.56 22.77 53.34 35.13 22.50 52.27 35.35 22.63 2 0 1000.00 -999 ? >GLU~C 50 50.88 33.93 29.56 52.06 35.31 30.69 51.47 34.62 30.12 2 0 1000.00 -999 ? >ILE~C 51 44.70 36.81 28.24 44.34 36.90 29.47 44.52 36.86 28.86 3 0 1000.00 -999 ? >GLN~C 52 45.01 35.82 23.10 46.40 36.61 21.65 45.71 36.21 22.37 2 0 1000.00 -999 ? >LYS~C 53 45.67 30.43 25.74 48.62 26.59 27.92 47.15 28.51 26.83 2 0 1000.00 -999 ? >LEU~C 54 44.14 31.61 30.26 42.92 33.26 31.19 43.53 32.44 30.73 3 0 1000.00 -999 ? >ALA~C 55 40.80 31.64 27.21 40.95 32.38 25.86 40.87 32.01 26.53 2 0 1000.00 -999 ? >GLN~C 56 42.00 26.91 25.00 42.72 25.47 23.61 42.36 26.19 24.31 2 0 1000.00 -999 ? >THR.C 57 39.45 26.56 28.85 40.71 26.22 30.41 40.08 26.39 29.63 2 0 1000.00 -999 ? >GLY.C 58 36.20 28.24 29.53 36.86 28.41 29.92 36.53 28.33 29.72 1 0 1000.00 -999 ? >GLN.C 59 39.40 27.99 32.86 39.68 26.47 34.29 39.54 27.23 33.57 2 0 1000.00 -999 ? >MET?C 60 37.44 33.08 34.34 33.75 34.42 36.11 35.60 33.75 35.23 2 0 1000.00 -999 ? >PRO.C 61 40.33 36.11 33.08 40.24 34.44 34.56 40.28 35.27 33.82 3 0 1000.00 -999 ? >ASP~C 62 42.76 32.46 38.72 44.72 32.47 37.93 43.74 32.47 38.32 2 0 1000.00 -999 ? >ALA~C 63 43.15 36.04 41.16 43.25 35.67 42.64 43.20 35.86 41.90 2 0 1000.00 -999 ? >SER~C 64 46.66 35.79 39.79 48.64 34.57 39.13 47.65 35.18 39.46 2 0 1000.00 -999 ? >PHE~C 65 45.80 34.95 34.47 47.44 33.21 33.06 46.62 34.08 33.76 3 0 1000.00 -999 ? >GLN~C 66 41.12 38.59 37.85 39.72 38.13 39.37 40.42 38.36 38.61 2 0 1000.00 -999 ? >ALA~C 67 46.50 40.77 39.49 47.11 40.13 40.77 46.81 40.45 40.13 2 0 1000.00 -999 ? >LYS~C 68 48.86 40.54 36.49 52.06 35.89 34.63 50.46 38.22 35.56 2 0 1000.00 -999 ? >MET?C 69 46.35 42.60 34.49 45.27 43.76 31.70 45.81 43.18 33.09 2 0 1000.00 -999 ? >GLU~C 70 45.57 45.81 39.75 44.04 47.31 39.28 44.80 46.56 39.52 2 0 1000.00 -999 ? >GLY~C 71 49.90 45.40 37.43 49.36 45.52 36.81 49.63 45.46 37.12 1 0 1000.00 -999 ? >PHE~C 72 50.63 44.12 32.28 52.56 42.21 31.60 51.60 43.16 31.94 3 0 1000.00 -999 ? >GLY~C 73 47.22 48.61 33.98 47.98 48.59 34.31 47.60 48.60 34.14 1 0 1000.00 -999 ? >LYS~C 74 49.20 50.55 36.56 47.90 48.19 42.38 48.55 49.37 39.47 2 0 1000.00 -999 ? >GLN~C 75 53.74 48.34 35.08 54.81 46.63 34.40 54.27 47.49 34.74 2 0 1000.00 -999 ? >ILE~C 76 49.28 50.98 30.52 48.60 50.21 29.67 48.94 50.60 30.10 3 0 1000.00 -999 ? >GLN~C 77 46.46 53.56 33.54 45.37 54.77 32.12 45.92 54.16 32.83 2 0 1000.00 -999 ? >GLY~C 78 52.13 55.34 34.85 52.09 55.14 34.06 52.11 55.24 34.46 1 0 1000.00 -999 ? >ASN~C 79 54.80 54.06 31.06 56.55 54.45 29.82 55.67 54.25 30.44 2 0 1000.00 -999 ? >SER~C 80 53.46 58.13 29.10 53.62 60.55 28.79 53.54 59.34 28.94 2 0 1000.00 -999 ? >LEU~C 81 55.98 55.89 25.62 57.72 57.09 25.13 56.85 56.49 25.38 3 0 1000.00 -999 ? >LEU~C 82 52.58 52.45 27.92 54.10 50.82 27.93 53.34 51.63 27.92 3 0 1000.00 -999 ? >SER~C 83 49.33 55.64 27.63 49.58 56.35 29.96 49.46 56.00 28.80 2 0 1000.00 -999 ? >GLU~C 84 50.90 58.67 22.36 49.28 59.89 21.71 50.09 59.28 22.04 2 0 1000.00 -999 ? >PHE~C 85 50.66 51.83 21.62 50.19 49.62 19.99 50.43 50.72 20.81 3 0 1000.00 -999 ? >PHE~C 86 47.62 50.50 25.82 48.99 48.07 26.12 48.31 49.29 25.97 3 0 1000.00 -999 ? >THR~C 87 44.69 55.38 23.65 44.34 57.26 24.66 44.51 56.32 24.15 2 0 1000.00 -999 ? >LYS~C 88 45.58 55.75 19.96 46.66 60.96 20.94 46.12 58.36 20.45 2 0 1000.00 -999 ? >GLN~C 89 46.03 49.51 19.47 44.25 48.25 19.58 45.14 48.88 19.53 2 0 1000.00 -999 ? >GLN~C 90 40.44 51.64 22.92 40.22 52.37 24.95 40.33 52.01 23.93 2 0 1000.00 -999 ? >GLN~C 91 41.73 56.69 19.07 40.38 58.18 19.64 41.06 57.43 19.35 2 0 1000.00 -999 ? >LEU~C 92 43.94 52.39 15.07 45.05 51.74 13.30 44.50 52.06 14.18 3 0 1000.00 -999 ? >ALA~C 93 40.89 49.41 16.42 40.78 49.00 17.89 40.83 49.21 17.15 2 0 1000.00 -999 ? >ILE~C 94 36.70 51.88 15.69 36.48 52.06 16.53 36.59 51.97 16.11 3 0 1000.00 -999 ? >TYR~C 95 39.19 53.39 11.10 38.25 56.01 11.12 38.72 54.70 11.11 3 0 1000.00 -999 ? >LEU~C 96 41.71 47.18 12.59 43.72 47.96 12.19 42.72 47.57 12.39 3 0 1000.00 -999 ? >SER~C 97 37.38 45.85 13.11 36.87 45.47 15.41 37.13 45.66 14.26 2 0 1000.00 -999 ? >ASP~C 98 34.90 48.86 10.31 33.40 49.66 11.58 34.15 49.26 10.95 2 0 1000.00 -999 ? >ILE~C 99 38.88 46.51 7.45 39.98 47.06 6.87 39.43 46.78 7.16 3 0 1000.00 -999 ? >GLU~C 100 37.80 41.01 11.10 38.54 39.61 9.69 38.17 40.31 10.39 2 0 1000.00 -999 ? >LYS~C 101 33.41 42.95 9.44 28.45 45.55 12.73 30.93 44.25 11.09 2 0 1000.00 -999 ? >ILE~C 102 32.90 45.99 5.77 32.47 47.35 5.52 32.69 46.67 5.64 3 0 1000.00 -999 ? >VAL~C 103 35.26 42.62 3.88 37.10 43.43 3.04 36.18 43.03 3.46 3 0 1000.00 -999 ? >PHE~C 104 38.45 39.63 5.48 40.64 40.71 4.07 39.54 40.17 4.78 3 0 1000.00 -999 ? >GLU~C 105 32.23 39.52 9.13 31.90 39.87 11.21 32.06 39.70 10.17 2 0 1000.00 -999 ? >PRO~C 106 31.14 39.91 4.24 31.08 37.86 5.18 31.11 38.88 4.71 3 0 1000.00 -999 ? >VAL~C 107 33.03 35.07 2.95 33.91 36.40 1.40 33.47 35.74 2.17 3 0 1000.00 -999 ? >SER~C 108 34.34 32.90 5.84 35.97 34.69 5.80 35.15 33.79 5.82 2 0 1000.00 -999 ? >GLY~D 0 45.46 17.00 57.42 46.17 16.73 57.00 45.82 16.86 57.21 1 0 1000.00 -999 ? >MET?D 1 47.23 18.11 54.25 46.83 20.57 51.51 47.03 19.34 52.88 2 0 1000.00 -999 ? >SER~D 2 49.34 15.09 55.25 49.89 13.40 56.98 49.62 14.24 56.11 2 0 1000.00 -999 ? >ASN~D 3 45.24 12.45 55.52 45.81 12.42 57.56 45.53 12.44 56.54 2 0 1000.00 -999 ? >ILE~D 4 45.41 15.87 51.12 44.65 17.03 50.80 45.03 16.45 50.96 3 0 1000.00 -999 ? >TYR~D 5 50.77 15.62 50.18 51.30 18.04 48.82 51.03 16.83 49.50 3 0 1000.00 -999 ? >ASP~D 6 48.48 9.49 52.83 49.94 9.61 54.38 49.21 9.55 53.60 2 0 1000.00 -999 ? >SER~D 7 45.77 9.65 49.32 43.83 10.06 50.76 44.80 9.85 50.04 2 0 1000.00 -999 ? >ALA~D 8 47.46 11.28 46.26 48.01 12.71 46.23 47.73 11.99 46.25 2 0 1000.00 -999 ? >ASN~D 9 51.42 8.96 47.78 52.85 10.53 47.54 52.14 9.75 47.66 2 0 1000.00 -999 ? >GLU~D 10 47.77 5.45 49.45 46.60 5.47 51.18 47.19 5.46 50.32 2 0 1000.00 -999 ? >LEU~D 11 45.30 8.22 43.73 43.64 8.58 42.27 44.47 8.40 43.00 3 0 1000.00 -999 ? >SER~D 12 49.32 7.02 41.83 51.09 7.65 43.24 50.20 7.34 42.53 2 0 1000.00 -999 ? >ARG~D 13 51.22 3.64 46.67 52.36 4.68 49.31 51.79 4.16 47.99 2 0 1000.00 -999 ? >GLY~D 14 46.76 2.29 41.92 47.35 2.69 41.48 47.06 2.49 41.70 1 0 1000.00 -999 ? >LEU~D 15 47.72 5.26 38.38 47.43 6.31 36.53 47.58 5.79 37.45 3 0 1000.00 -999 ? >ARG~D 16 53.80 3.42 39.87 55.64 5.35 38.35 54.72 4.39 39.11 2 0 1000.00 -999 ? >GLY~D 17 48.81 -1.24 39.34 48.57 -0.75 38.74 48.69 -1.00 39.04 1 0 1000.00 -999 ? >LEU~D 18 45.73 0.22 35.77 43.86 1.10 36.28 44.80 0.66 36.02 3 0 1000.00 -999 ? >PRO~D 19 45.49 -5.02 35.10 46.71 -3.30 34.33 46.10 -4.16 34.71 3 0 1000.00 -999 ? >GLU~D 20 43.28 -0.86 31.32 42.54 -2.22 32.84 42.91 -1.54 32.08 2 0 1000.00 -999 ? >TYR~D 21 50.11 2.64 34.22 52.45 4.18 34.33 51.28 3.41 34.28 3 0 1000.00 -999 ? >LYS~D 22 51.06 -1.69 32.46 50.53 -5.05 37.93 50.80 -3.37 35.20 2 0 1000.00 -999 ? >ALA~D 23 50.04 -2.25 28.80 48.71 -2.83 28.31 49.38 -2.54 28.55 2 0 1000.00 -999 ? >VAL~D 24 50.59 1.34 27.61 49.34 3.17 27.55 49.97 2.26 27.58 3 0 1000.00 -999 ? >LYS~D 25 54.00 1.38 29.37 59.06 3.26 31.11 56.53 2.32 30.24 2 0 1000.00 -999 ? >ALA~D 26 55.04 -1.77 27.53 54.44 -3.15 27.70 54.74 -2.46 27.61 2 0 1000.00 -999 ? >ALA~D 27 53.70 -0.26 24.27 52.24 0.11 23.97 52.97 -0.08 24.12 2 0 1000.00 -999 ? >LYS~D 28 55.50 3.08 24.79 57.37 7.10 23.43 56.43 5.09 24.11 2 0 1000.00 -999 ? >ASP~D 29 59.15 0.51 26.69 58.99 1.47 28.64 59.07 0.99 27.66 2 0 1000.00 -999 ? >ALA~D 30 58.58 -0.83 22.42 57.49 -1.80 22.12 58.04 -1.32 22.27 2 0 1000.00 -999 ? >ILE~D 31 56.94 3.43 20.55 55.78 4.16 19.97 56.36 3.80 20.26 3 0 1000.00 -999 ? >ALA~D 32 61.33 4.04 22.05 61.51 4.41 23.52 61.42 4.23 22.78 2 0 1000.00 -999 ? >ALA~D 33 63.27 0.88 21.10 62.88 -0.56 21.49 63.08 0.16 21.30 2 0 1000.00 -999 ? >ASP~D 34 60.82 1.09 16.88 60.78 0.69 14.78 60.80 0.89 15.83 2 0 1000.00 -999 ? >ALA~D 35 63.72 4.73 15.69 65.11 4.75 15.05 64.41 4.74 15.37 2 0 1000.00 -999 ? >GLU~D 36 60.24 4.47 10.64 58.84 3.15 9.82 59.54 3.81 10.23 2 0 1000.00 -999 ? >ALA~D 37 57.90 4.52 15.35 57.54 3.31 16.20 57.72 3.91 15.77 2 0 1000.00 -999 ? >SER~D 38 59.49 7.25 17.51 61.14 6.26 19.04 60.31 6.75 18.28 2 0 1000.00 -999 ? >LYS~D 39 59.63 9.57 14.52 60.89 14.49 12.39 60.26 12.03 13.46 2 0 1000.00 -999 ? >ILE~D 40 55.27 7.68 13.05 54.83 6.78 12.26 55.05 7.23 12.65 3 0 1000.00 -999 ? >PHE~D 41 54.87 8.55 19.66 53.64 8.86 22.17 54.26 8.70 20.92 3 0 1000.00 -999 ? >THR~D 42 56.98 12.47 17.58 59.06 12.95 17.84 58.02 12.71 17.71 2 0 1000.00 -999 ? >ASP~D 43 55.70 13.17 12.89 57.71 13.40 12.20 56.71 13.28 12.55 2 0 1000.00 -999 ? >TYR~D 44 49.95 11.49 16.07 47.24 11.77 16.50 48.59 11.63 16.29 3 0 1000.00 -999 ? >LEU~D 45 53.43 14.49 19.68 53.40 13.02 21.26 53.41 13.75 20.47 3 0 1000.00 -999 ? >ALA~D 46 53.33 17.87 16.80 54.59 18.09 15.98 53.96 17.98 16.39 2 0 1000.00 -999 ? >PHE~D 47 48.73 16.24 12.82 46.26 16.44 11.53 47.50 16.34 12.18 3 0 1000.00 -999 ? >GLN~D 48 47.01 15.94 19.62 47.22 14.29 20.96 47.11 15.11 20.29 2 0 1000.00 -999 ? >GLU~D 49 51.73 20.54 18.70 53.52 21.25 19.60 52.62 20.90 19.15 2 0 1000.00 -999 ? >GLU~D 50 50.21 22.18 13.57 50.52 21.82 11.50 50.36 22.00 12.54 2 0 1000.00 -999 ? >ILE~D 51 44.55 18.98 15.89 43.54 18.61 14.82 44.04 18.80 15.36 3 0 1000.00 -999 ? >GLN~D 52 46.19 21.26 20.91 46.71 19.61 22.21 46.45 20.44 21.56 2 0 1000.00 -999 ? >LYS~D 53 45.60 25.42 18.08 50.97 24.76 15.84 48.29 25.09 16.96 2 0 1000.00 -999 ? >LEU~D 54 41.81 24.32 15.09 42.65 24.24 13.06 42.23 24.28 14.07 3 0 1000.00 -999 ? >ALA~D 55 40.68 24.90 19.58 41.37 24.24 20.80 41.02 24.57 20.19 2 0 1000.00 -999 ? >GLN~D 56 43.19 29.86 20.02 44.66 30.80 21.30 43.93 30.33 20.66 2 0 1000.00 -999 ? >THR~D 57 39.69 29.65 16.53 40.92 30.06 14.80 40.31 29.85 15.67 2 0 1000.00 -999 ? >GLY.D 58 36.64 27.32 16.60 37.15 27.48 15.98 36.90 27.40 16.29 1 0 1000.00 -999 ? >GLN.D 59 39.84 26.99 12.38 41.19 27.85 10.95 40.51 27.42 11.67 2 0 1000.00 -999 ? >MET?D 60 37.00 23.03 11.48 33.38 22.00 9.56 35.19 22.51 10.52 2 0 1000.00 -999 ? >PRO.D 61 39.82 19.79 12.17 39.47 21.35 10.61 39.65 20.57 11.39 3 0 1000.00 -999 ? >ASP~D 62 40.73 23.14 5.96 42.83 23.25 6.16 41.78 23.19 6.06 2 0 1000.00 -999 ? >ALA~D 63 41.12 19.51 3.55 40.91 19.81 2.07 41.01 19.66 2.81 2 0 1000.00 -999 ? >SER~D 64 44.84 19.80 4.46 45.53 21.84 5.64 45.19 20.82 5.05 2 0 1000.00 -999 ? >PHE~D 65 44.53 20.65 9.82 46.22 22.62 10.94 45.38 21.63 10.38 3 0 1000.00 -999 ? >GLN~D 66 39.61 16.81 7.01 37.96 17.40 5.81 38.79 17.11 6.41 2 0 1000.00 -999 ? >ALA~D 67 44.53 14.84 4.37 45.07 15.68 3.20 44.80 15.26 3.79 2 0 1000.00 -999 ? >LYS~D 68 47.24 14.89 7.07 49.04 20.57 8.70 48.14 17.73 7.89 2 0 1000.00 -999 ? >MET?D 69 45.15 12.83 9.51 44.46 11.85 12.62 44.81 12.34 11.06 2 0 1000.00 -999 ? >GLU~D 70 42.93 9.43 4.84 40.88 9.47 5.61 41.90 9.45 5.23 2 0 1000.00 -999 ? >GLY~D 71 48.16 9.87 6.43 47.70 9.81 7.10 47.93 9.84 6.76 1 0 1000.00 -999 ? >PHE~D 72 49.73 11.66 11.29 51.74 13.59 11.36 50.74 12.63 11.32 3 0 1000.00 -999 ? >GLY~D 73 46.04 7.02 10.40 46.67 7.00 9.91 46.36 7.01 10.16 1 0 1000.00 -999 ? >LYS~D 74 47.54 4.83 7.65 49.07 3.47 1.50 48.31 4.15 4.58 2 0 1000.00 -999 ? >GLN~D 75 52.60 6.76 8.42 53.56 8.63 8.75 53.08 7.69 8.59 2 0 1000.00 -999 ? >ILE~D 76 48.27 4.82 13.45 47.71 5.55 14.54 47.99 5.18 14.00 3 0 1000.00 -999 ? >GLN~D 77 44.84 1.99 11.08 44.75 2.13 13.24 44.80 2.06 12.16 2 0 1000.00 -999 ? >GLY~D 78 50.25 -0.29 9.31 50.39 0.11 9.98 50.32 -0.09 9.64 1 0 1000.00 -999 ? >ASN~D 79 53.54 1.33 12.35 55.38 1.13 13.39 54.46 1.23 12.87 2 0 1000.00 -999 ? >SER~D 80 51.98 -2.47 14.86 53.50 -4.29 14.44 52.74 -3.38 14.65 2 0 1000.00 -999 ? >LEU~D 81 55.48 -0.24 17.49 57.18 -1.55 17.80 56.33 -0.90 17.64 3 0 1000.00 -999 ? >LEU~D 82 51.99 3.22 15.67 53.52 4.75 15.33 52.75 3.98 15.50 3 0 1000.00 -999 ? >SER~D 83 48.68 0.43 16.59 48.30 -1.80 15.63 48.49 -0.69 16.11 2 0 1000.00 -999 ? >GLU~D 84 50.53 -2.97 21.61 49.04 -4.42 22.10 49.79 -3.70 21.86 2 0 1000.00 -999 ? >PHE~D 85 51.09 3.94 22.36 50.89 6.24 23.89 50.99 5.09 23.13 3 0 1000.00 -999 ? >PHE~D 86 47.40 5.33 18.50 48.73 7.75 18.03 48.06 6.54 18.26 3 0 1000.00 -999 ? >THR~D 87 44.52 0.71 21.11 44.78 -0.84 19.62 44.65 -0.06 20.36 2 0 1000.00 -999 ? >LYS~D 88 45.98 0.38 24.60 45.33 -4.80 24.89 45.66 -2.21 24.75 2 0 1000.00 -999 ? >GLN~D 89 46.35 6.22 23.95 45.12 7.63 24.95 45.74 6.93 24.45 2 0 1000.00 -999 ? >GLN~D 90 40.21 4.15 23.09 39.79 4.38 20.95 40.00 4.26 22.02 2 0 1000.00 -999 ? >GLN~D 91 41.72 -0.66 26.35 42.71 -2.61 26.50 42.22 -1.63 26.43 2 0 1000.00 -999 ? >LEU~D 92 45.39 3.84 29.81 46.71 4.31 31.44 46.05 4.07 30.63 3 0 1000.00 -999 ? >ALA~D 93 42.35 6.89 28.90 42.03 7.30 27.46 42.19 7.10 28.18 2 0 1000.00 -999 ? >ILE~D 94 38.12 4.86 30.34 37.75 4.45 29.57 37.94 4.66 29.95 3 0 1000.00 -999 ? >TYR~D 95 41.13 3.37 34.46 40.17 0.80 34.68 40.65 2.09 34.57 3 0 1000.00 -999 ? >LEU~D 96 43.57 9.12 32.40 45.55 8.24 32.52 44.56 8.68 32.46 3 0 1000.00 -999 ? >SER~D 97 39.56 11.05 32.56 38.12 9.77 31.14 38.84 10.41 31.85 2 0 1000.00 -999 ? >ASP~D 98 37.51 8.01 35.88 35.82 7.15 34.99 36.67 7.58 35.44 2 0 1000.00 -999 ? >ILE~D 99 41.94 10.27 37.89 43.13 9.65 38.40 42.54 9.96 38.15 3 0 1000.00 -999 ? >GLU~D 100 39.26 15.19 33.94 38.25 14.27 32.17 38.75 14.73 33.05 2 0 1000.00 -999 ? >LYS~D 101 36.57 14.18 36.79 31.00 11.42 34.76 33.78 12.80 35.77 2 0 1000.00 -999 ? >ILE~D 102 36.71 11.50 40.84 36.44 10.28 41.15 36.58 10.89 40.99 3 0 1000.00 -999 ? >VAL~D 103 39.39 15.00 41.71 40.97 13.73 42.68 40.18 14.36 42.19 3 0 1000.00 -999 ? >PHE~D 104 42.90 16.88 39.30 44.92 15.49 40.64 43.91 16.19 39.97 3 0 1000.00 -999 ? >GLU~D 105 36.58 18.67 35.10 35.87 16.96 34.07 36.23 17.81 34.59 2 0 1000.00 -999 ? >PRO~D 106 35.32 18.16 40.88 36.02 20.02 39.87 35.67 19.09 40.37 3 0 1000.00 -999 ? >VAL~D 107 38.18 23.12 41.42 40.38 23.17 41.62 39.28 23.15 41.52 3 0 1000.00 -999 ? >SER~D 108 38.49 24.30 37.79 40.37 23.62 36.49 39.43 23.96 37.14 2 0 1000.00 -999 ? >GLU~D 109 33.73 22.20 36.79 32.50 22.61 35.13 33.12 22.41 35.96 2 0 1000.00 -999 ? >LEU~D 110 35.53 27.01 41.38 35.22 25.95 43.33 35.37 26.48 42.35 3 0 1000.00 -999 ? >LEU.D 111 37.33 29.41 36.92 39.42 29.12 37.65 38.38 29.27 37.29 3 0 1000.00 -999 ? >LYS.D 112 33.41 28.10 34.60 36.92 23.17 33.06 35.16 25.64 33.83 2 0 1000.00 -999 ?