REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 20-OCT-04 1XSV COMPND HYPOTHETICAL UPF0122 PROTEIN SAV1236; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; SOURCE 3 ORGANISM_TAXID: 46170; SOURCE 4 STRAIN: SUBSP. AUREUS; SOURCE 5 ATCC: 700699; SOURCE 6 GENE: SAV1236; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PPW2 AUTHOR J.R.WALKER,X.XU,C.VIRAG,M.-L.MCDONALD,S.HOUSTON,K.BUZADZIJA, AUTHOR 2 M.VEDADI,A.DHARAMSI,K.M.FIEBIG,A.SAVCHENKO HET MSE A 12 8 HET MSE A 89 8 HET MSE B 12 8 HET MSE B 89 8 >ASP~A 5 19.26 63.51 12.43 18.70 61.53 12.92 18.98 62.52 12.67 2 0 1000.00 -999 ? >LEU~A 6 24.16 64.32 14.14 26.15 64.32 14.89 25.15 64.32 14.51 3 0 1000.00 -999 ? >VAL~A 7 22.22 60.79 15.85 21.15 60.91 17.74 21.69 60.85 16.80 3 0 1000.00 -999 ? >LYS~A 8 20.81 58.42 13.25 16.97 54.94 12.82 18.89 56.68 13.03 2 0 1000.00 -999 ? >THR~A 9 24.13 58.62 11.41 25.04 60.00 10.01 24.58 59.31 10.71 2 0 1000.00 -999 ? >LEU~A 10 26.21 58.54 15.85 27.37 60.32 16.16 26.79 59.43 16.00 3 0 1000.00 -999 ? >ARG~A 11 22.44 55.06 18.19 21.89 52.55 19.86 22.16 53.81 19.03 2 0 1000.00 -999 ? >MET?A 12 23.99 53.37 11.89 20.98 52.63 10.70 22.48 53.00 11.29 2 0 1000.00 -999 ? >ASN~A 13 28.68 54.60 12.31 28.95 55.46 10.37 28.82 55.03 11.34 2 0 1000.00 -999 ? >TYR~A 14 27.35 53.31 17.44 27.79 55.94 18.27 27.57 54.63 17.86 3 0 1000.00 -999 ? >LEU~A 15 23.46 49.40 14.69 22.46 49.97 16.54 22.96 49.69 15.62 3 0 1000.00 -999 ? >PHE~A 16 26.85 48.49 8.69 27.00 47.40 6.11 26.93 47.94 7.40 3 0 1000.00 -999 ? >ASP~A 17 29.69 45.48 12.57 31.02 46.71 11.55 30.35 46.10 12.06 2 0 1000.00 -999 ? >PHE~A 18 26.41 44.43 16.36 28.51 44.95 18.10 27.46 44.69 17.23 3 0 1000.00 -999 ? >TYR~A 19 21.51 44.61 13.69 21.27 44.63 16.45 21.39 44.62 15.07 3 0 1000.00 -999 ? >GLN~A 20 26.59 43.73 8.06 26.83 42.04 6.77 26.71 42.89 7.42 2 0 1000.00 -999 ? >SER~A 21 23.60 40.40 7.41 23.72 39.11 9.43 23.66 39.76 8.42 2 0 1000.00 -999 ? >LEU~A 22 19.20 41.17 9.27 19.27 39.97 11.08 19.24 40.57 10.17 3 0 1000.00 -999 ? >LEU~A 23 20.23 44.60 5.25 19.92 46.16 6.73 20.08 45.38 5.99 3 0 1000.00 -999 ? >THR~A 24 18.79 42.80 1.56 16.91 43.68 1.04 17.85 43.24 1.30 2 0 1000.00 -999 ? >ASN~A 25 21.85 43.01 -2.23 22.65 41.05 -2.02 22.25 42.03 -2.13 2 0 1000.00 -999 ? >LYS~A 26 19.77 46.91 -1.84 15.47 47.54 -5.70 17.62 47.23 -3.77 2 0 1000.00 -999 ? >GLN~A 27 16.87 47.08 2.72 16.07 45.94 4.31 16.47 46.51 3.52 2 0 1000.00 -999 ? >ARG~A 28 25.32 44.35 3.36 24.87 42.87 0.68 25.10 43.61 2.02 2 0 1000.00 -999 ? >ASN~A 29 24.22 48.70 -1.66 25.69 47.22 -2.17 24.95 47.96 -1.92 2 0 1000.00 -999 ? >TYR~A 30 20.01 52.06 -1.25 18.84 51.61 -3.75 19.43 51.84 -2.50 3 0 1000.00 -999 ? >LEU~A 31 22.34 51.18 5.07 21.42 51.42 6.98 21.88 51.30 6.03 3 0 1000.00 -999 ? >GLU~A 32 27.12 49.45 3.25 27.74 47.88 2.01 27.43 48.67 2.63 2 0 1000.00 -999 ? >LEU~A 33 25.93 54.68 -0.50 27.02 53.97 -2.22 26.47 54.33 -1.36 3 0 1000.00 -999 ? >PHE~A 34 22.17 58.27 3.30 20.87 60.66 4.00 21.52 59.46 3.65 3 0 1000.00 -999 ? >TYR~A 35 23.20 56.30 7.51 20.61 57.25 7.78 21.91 56.77 7.64 3 0 1000.00 -999 ? >LEU~A 36 29.17 53.59 6.11 27.90 51.93 6.69 28.54 52.76 6.40 3 0 1000.00 -999 ? >GLU.A 37 31.05 54.67 2.21 31.47 53.56 0.46 31.26 54.11 1.34 2 0 1000.00 -999 ? >ASP.A 38 29.31 61.06 3.75 30.03 60.48 5.66 29.67 60.77 4.70 2 0 1000.00 -999 ? >TYR.A 39 27.86 58.25 -1.75 30.23 57.27 -2.85 29.05 57.76 -2.30 3 0 1000.00 -999 ? >SER~A 40 23.74 62.21 -1.00 23.93 63.30 -3.15 23.84 62.76 -2.07 2 0 1000.00 -999 ? >LEU~A 41 19.06 61.17 -1.72 18.04 60.66 0.13 18.55 60.91 -0.79 3 0 1000.00 -999 ? >SER~A 42 20.98 62.04 -5.66 20.00 64.24 -5.66 20.49 63.14 -5.66 2 0 1000.00 -999 ? >GLU~A 43 26.14 62.24 -4.98 27.73 62.58 -3.62 26.94 62.41 -4.30 2 0 1000.00 -999 ? >ILE~A 44 22.44 56.76 -3.40 22.42 56.03 -2.14 22.43 56.40 -2.77 3 0 1000.00 -999 ? >ALA~A 45 20.23 57.35 -7.19 19.18 58.44 -7.22 19.70 57.90 -7.20 2 0 1000.00 -999 ? >ASP~A 46 23.51 59.38 -10.14 24.15 59.71 -12.15 23.83 59.54 -11.14 2 0 1000.00 -999 ? >THR~A 47 25.12 55.33 -8.85 26.49 55.00 -7.18 25.80 55.17 -8.01 2 0 1000.00 -999 ? >PHE~A 48 22.82 51.50 -6.93 24.72 50.45 -5.15 23.77 50.98 -6.04 3 0 1000.00 -999 ? >ASN.A 49 20.62 53.60 -13.09 22.62 53.94 -13.77 21.62 53.77 -13.43 2 0 1000.00 -999 ? >VAL.A 50 17.20 54.45 -9.64 17.98 53.05 -8.15 17.59 53.75 -8.90 3 0 1000.00 -999 ? >SER~A 51 14.54 56.80 -8.28 12.29 57.27 -7.37 13.41 57.03 -7.83 2 0 1000.00 -999 ? >ARG~A 52 17.05 62.85 -4.99 16.36 64.42 -2.47 16.71 63.64 -3.73 2 0 1000.00 -999 ? >GLN~A 53 10.00 59.03 -3.54 10.03 60.50 -2.00 10.01 59.77 -2.77 2 0 1000.00 -999 ? >ALA~A 54 12.75 55.11 -3.86 12.89 54.17 -5.05 12.82 54.64 -4.46 2 0 1000.00 -999 ? >VAL~A 55 16.22 55.49 -2.36 18.26 55.85 -3.04 17.24 55.67 -2.70 3 0 1000.00 -999 ? >TYR~A 56 13.58 59.88 1.23 12.39 61.05 3.48 12.98 60.46 2.36 3 0 1000.00 -999 ? >ASP~A 57 10.91 55.17 0.32 9.70 56.78 -0.29 10.31 55.98 0.01 2 0 1000.00 -999 ? >ASN~A 58 15.18 51.99 0.18 16.05 50.09 0.60 15.61 51.04 0.39 2 0 1000.00 -999 ? >ILE~A 59 17.77 55.48 3.21 19.02 56.08 2.95 18.39 55.78 3.08 3 0 1000.00 -999 ? >ARG~A 60 10.87 57.72 6.11 11.32 60.19 7.89 11.09 58.96 7.00 2 0 1000.00 -999 ? >ARG~A 61 10.04 50.69 3.80 10.58 51.33 0.80 10.31 51.01 2.30 2 0 1000.00 -999 ? >THR~A 62 16.03 50.56 6.76 17.36 49.69 5.33 16.70 50.12 6.05 2 0 1000.00 -999 ? >GLY~A 63 17.20 53.02 9.36 16.51 52.54 9.34 16.86 52.78 9.35 1 0 1000.00 -999 ? >ASP~A 64 12.65 52.63 10.95 12.23 54.71 10.84 12.44 53.67 10.89 2 0 1000.00 -999 ? >LEU~A 65 14.63 47.87 9.55 14.50 45.75 9.12 14.56 46.81 9.33 3 0 1000.00 -999 ? >VAL~A 66 18.06 48.53 12.18 20.04 48.84 11.34 19.05 48.69 11.76 3 0 1000.00 -999 ? >GLU~A 67 17.71 52.95 15.43 19.08 52.94 17.11 18.39 52.95 16.27 2 0 1000.00 -999 ? >ASP~A 68 13.10 47.83 14.90 11.50 46.87 15.91 12.30 47.35 15.40 2 0 1000.00 -999 ? >TYR~A 69 17.17 44.24 13.29 16.24 43.12 10.93 16.70 43.68 12.11 3 0 1000.00 -999 ? >GLU~A 70 20.40 48.47 19.51 21.95 47.17 20.17 21.17 47.82 19.84 2 0 1000.00 -999 ? >LYS~A 71 15.72 47.41 20.50 11.22 49.54 22.43 13.47 48.47 21.46 2 0 1000.00 -999 ? >LYS~A 72 14.78 43.72 20.13 10.34 42.98 15.77 12.56 43.35 17.95 2 0 1000.00 -999 ? >LEU~A 73 18.75 41.45 18.96 17.77 39.96 17.74 18.26 40.70 18.35 3 0 1000.00 -999 ? >GLU~A 74 18.78 45.13 23.81 18.37 45.10 25.87 18.57 45.11 24.84 2 0 1000.00 -999 ? >LEU~A 75 23.62 42.55 18.87 22.74 40.60 18.40 23.18 41.57 18.63 3 0 1000.00 -999 ? >TYR~A 76 26.12 48.87 19.85 27.69 51.09 20.53 26.90 49.98 20.19 3 0 1000.00 -999 ? >GLN~A 77 23.02 47.78 25.86 21.05 47.43 26.59 22.04 47.60 26.23 2 0 1000.00 -999 ? >LYS~A 78 25.32 43.79 25.10 20.25 40.06 25.53 22.78 41.93 25.31 2 0 1000.00 -999 ? >PHE~A 79 30.22 43.86 21.27 32.94 43.89 20.66 31.58 43.88 20.97 3 0 1000.00 -999 ? >GLU~A 80 29.58 48.47 23.02 31.67 48.67 22.61 30.62 48.57 22.81 2 0 1000.00 -999 ? >GLN~A 81 26.25 46.35 28.70 24.32 45.74 29.31 25.28 46.04 29.01 2 0 1000.00 -999 ? >ARG~A 82 29.04 39.15 26.19 27.44 39.78 23.68 28.24 39.47 24.93 2 0 1000.00 -999 ? >ARG~A 83 35.26 46.48 23.99 35.37 49.43 23.08 35.32 47.95 23.54 2 0 1000.00 -999 ? >GLU~A 84 32.31 48.64 29.31 34.11 49.80 29.11 33.21 49.22 29.21 2 0 1000.00 -999 ? >ILE~A 85 32.05 42.41 32.20 30.94 41.81 32.92 31.49 42.11 32.56 3 0 1000.00 -999 ? >TYR~A 86 35.23 40.40 28.28 33.29 38.65 27.28 34.26 39.52 27.78 3 0 1000.00 -999 ? >ASP~A 87 38.02 46.17 30.16 38.44 46.19 28.08 38.23 46.18 29.12 2 0 1000.00 -999 ? >GLU~A 88 35.18 46.44 34.76 33.28 46.61 35.65 34.23 46.52 35.21 2 0 1000.00 -999 ? >MET?A 89 38.17 41.33 34.97 35.47 38.44 33.26 36.82 39.89 34.12 2 0 1000.00 -999 ? >LYS~A 90 41.64 42.10 33.58 41.15 42.77 27.39 41.39 42.43 30.49 2 0 1000.00 -999 ? >GLN.A 91 41.42 46.55 35.50 43.40 46.88 34.80 42.41 46.71 35.15 2 0 1000.00 -999 ? >HIS.A 92 39.58 43.19 39.90 39.16 45.21 40.28 39.37 44.20 40.09 3 0 1000.00 -999 ? >LEU.A 93 44.12 38.51 36.68 43.72 38.60 34.54 43.92 38.56 35.61 3 0 1000.00 -999 ? >SER.A 94 44.26 37.55 41.25 46.62 37.85 40.84 45.44 37.70 41.05 2 0 1000.00 -999 ? >ASN~A 95 40.35 39.35 43.07 39.23 39.74 44.82 39.79 39.55 43.95 2 0 1000.00 -999 ? >PRO~A 96 41.03 33.72 43.77 39.57 35.14 42.88 40.30 34.43 43.33 3 0 1000.00 -999 ? >GLU~A 97 36.64 35.54 46.94 36.10 33.50 46.95 36.37 34.52 46.95 2 0 1000.00 -999 ? >GLN~A 98 36.44 41.29 41.57 34.62 42.05 42.37 35.53 41.67 41.97 2 0 1000.00 -999 ? >ILE~A 99 37.47 35.97 38.74 37.93 36.52 37.48 37.70 36.25 38.11 3 0 1000.00 -999 ? >GLN~A 100 32.84 32.41 41.29 30.82 32.39 40.62 31.83 32.40 40.96 2 0 1000.00 -999 ? >ARG~A 101 30.93 39.64 43.86 33.62 39.87 45.30 32.28 39.75 44.58 2 0 1000.00 -999 ? >TYR~A 102 33.97 40.69 37.26 34.92 43.04 38.42 34.44 41.86 37.84 3 0 1000.00 -999 ? >ILE~A 103 31.89 34.21 35.90 32.69 33.06 35.57 32.29 33.63 35.74 3 0 1000.00 -999 ? >GLN~A 104 26.27 35.53 39.28 25.80 33.47 38.96 26.04 34.50 39.12 2 0 1000.00 -999 ? >GLN~A 105 28.20 41.13 37.32 29.40 42.88 37.45 28.80 42.01 37.38 2 0 1000.00 -999 ? >LEU~A 106 29.50 37.24 31.98 31.24 38.23 31.16 30.37 37.74 31.57 3 0 1000.00 -999 ? >GLU~A 107 27.20 32.98 33.72 27.39 31.53 35.28 27.29 32.26 34.50 2 0 1000.00 -999 ? >ASP~A 108 23.03 38.20 35.08 23.09 37.09 36.88 23.06 37.65 35.98 2 0 1000.00 -999 ? >LEU~A 109 24.86 39.78 30.07 25.46 41.85 30.08 25.16 40.82 30.08 3 0 1000.00 -999 ? >GLU~A 110 24.85 35.08 27.27 26.69 34.61 28.19 25.77 34.85 27.73 2 0 1000.00 -999 ? >ASP.B 5 10.20 15.83 8.51 9.62 17.28 7.09 9.91 16.55 7.80 2 0 1000.00 -999 ? >LEU.B 6 8.93 18.76 12.27 8.04 20.45 11.22 8.48 19.60 11.74 3 0 1000.00 -999 ? >VAL.B 7 12.21 17.15 15.14 13.88 15.76 14.80 13.05 16.46 14.97 3 0 1000.00 -999 ? >LYS.B 8 11.73 18.52 18.66 5.50 18.48 19.34 8.62 18.50 19.00 2 0 1000.00 -999 ? >THR~B 9 15.28 19.29 19.74 16.14 19.39 17.76 15.71 19.34 18.75 2 0 1000.00 -999 ? >LEU~B 10 18.36 20.91 23.06 19.19 21.87 24.82 18.78 21.39 23.94 3 0 1000.00 -999 ? >ARG~B 11 19.99 23.40 15.94 22.18 25.36 15.08 21.09 24.38 15.51 2 0 1000.00 -999 ? >MET?B 12 14.97 24.58 18.41 13.52 25.94 15.60 14.25 25.26 17.01 2 0 1000.00 -999 ? >ASN~B 13 14.14 24.98 23.24 12.41 23.85 23.66 13.28 24.42 23.45 2 0 1000.00 -999 ? >TYR~B 14 19.09 27.17 23.50 19.85 26.58 26.12 19.47 26.88 24.81 3 0 1000.00 -999 ? >LEU~B 15 16.74 28.57 17.15 18.65 28.04 16.28 17.70 28.31 16.72 3 0 1000.00 -999 ? >PHE~B 16 10.78 30.18 19.95 8.39 31.62 20.24 9.59 30.90 20.09 3 0 1000.00 -999 ? >ASP~B 17 15.14 31.25 23.72 14.82 32.25 25.52 14.98 31.75 24.62 2 0 1000.00 -999 ? >PHE~B 18 19.37 33.13 21.18 21.29 32.53 23.15 20.33 32.83 22.16 3 0 1000.00 -999 ? >TYR~B 19 16.95 34.05 16.31 19.74 33.82 16.25 18.35 33.94 16.28 3 0 1000.00 -999 ? >GLN~B 20 11.33 35.21 21.18 10.78 34.30 23.02 11.05 34.75 22.10 2 0 1000.00 -999 ? >SER~B 21 11.18 38.80 18.71 13.35 39.89 18.97 12.27 39.34 18.84 2 0 1000.00 -999 ? >LEU~B 22 13.35 38.40 14.43 15.24 39.39 14.82 14.30 38.90 14.63 3 0 1000.00 -999 ? >LEU~B 23 8.67 35.51 14.60 9.94 33.81 14.15 9.30 34.66 14.37 3 0 1000.00 -999 ? >THR~B 24 5.31 37.92 13.51 4.72 37.35 11.52 5.01 37.64 12.52 2 0 1000.00 -999 ? >ASN~B 25 1.40 37.80 16.44 1.62 39.57 17.62 1.51 38.68 17.03 2 0 1000.00 -999 ? >LYS~B 26 1.42 34.22 13.91 -3.36 31.57 13.63 -0.97 32.89 13.77 2 0 1000.00 -999 ? >GLN~B 27 5.94 33.62 11.17 7.36 34.94 10.28 6.65 34.28 10.72 2 0 1000.00 -999 ? >ARG~B 28 7.00 35.75 19.29 6.27 38.44 18.05 6.64 37.10 18.67 2 0 1000.00 -999 ? >ASN~B 29 0.88 31.85 17.73 -0.55 31.07 19.12 0.17 31.46 18.42 2 0 1000.00 -999 ? >TYR~B 30 1.99 28.21 13.20 -0.20 27.82 11.52 0.89 28.01 12.36 3 0 1000.00 -999 ? >LEU~B 31 7.60 28.43 16.87 8.75 28.20 15.04 8.18 28.32 15.95 3 0 1000.00 -999 ? >GLU~B 32 5.10 30.74 21.30 4.01 32.58 21.27 4.56 31.66 21.28 2 0 1000.00 -999 ? >LEU~B 33 1.13 25.73 19.28 -0.73 26.68 19.87 0.20 26.21 19.58 3 0 1000.00 -999 ? >PHE~B 34 5.45 21.81 16.48 6.36 19.41 15.39 5.90 20.61 15.94 3 0 1000.00 -999 ? >TYR~B 35 9.43 23.67 18.17 10.16 22.83 15.61 9.79 23.25 16.89 3 0 1000.00 -999 ? >LEU.B 36 7.05 26.61 23.73 8.56 28.03 23.08 7.81 27.32 23.41 3 0 1000.00 -999 ? >GLU.B 37 2.47 25.68 24.54 1.87 25.67 26.55 2.17 25.67 25.55 2 0 1000.00 -999 ? >ASP.B 38 5.11 19.31 23.60 5.46 17.34 22.85 5.28 18.32 23.22 2 0 1000.00 -999 ? >TYR.B 39 -0.42 22.09 20.92 -2.10 23.64 22.51 -1.26 22.86 21.72 3 0 1000.00 -999 ? >SER~B 40 1.21 17.81 17.64 -0.87 16.63 17.68 0.17 17.22 17.66 2 0 1000.00 -999 ? >LEU~B 41 1.07 18.44 12.81 3.00 18.95 11.99 2.03 18.70 12.40 3 0 1000.00 -999 ? >SER~B 42 -3.01 17.60 14.43 -3.27 15.35 13.57 -3.14 16.48 14.00 2 0 1000.00 -999 ? >GLU~B 43 -3.18 17.90 19.62 -2.10 17.59 21.40 -2.64 17.74 20.51 2 0 1000.00 -999 ? >ILE~B 44 -1.20 23.07 15.57 0.04 23.77 15.68 -0.58 23.42 15.63 3 0 1000.00 -999 ? >ALA~B 45 -4.61 22.02 12.96 -4.51 20.79 12.03 -4.56 21.40 12.49 2 0 1000.00 -999 ? >ASP~B 46 -7.93 20.36 16.18 -7.91 18.44 15.29 -7.92 19.40 15.74 2 0 1000.00 -999 ? >THR~B 47 -6.96 24.63 17.20 -5.60 25.10 18.78 -6.28 24.87 17.99 2 0 1000.00 -999 ? >PHE~B 48 -4.29 27.62 14.35 -2.33 28.72 16.03 -3.31 28.17 15.19 3 0 1000.00 -999 ? >ASN~B 49 -10.53 25.43 12.27 -12.12 24.46 11.25 -11.33 24.95 11.76 2 0 1000.00 -999 ? >VAL.B 50 -6.75 24.58 9.18 -5.29 26.06 9.81 -6.02 25.32 9.49 3 0 1000.00 -999 ? >SER~B 51 -5.34 21.61 7.31 -4.11 22.19 5.30 -4.72 21.90 6.31 2 0 1000.00 -999 ? >ARG~B 52 -3.21 15.98 10.03 -0.36 14.98 10.56 -1.78 15.48 10.30 2 0 1000.00 -999 ? >GLN~B 53 0.06 20.53 3.08 1.74 19.22 3.20 0.90 19.87 3.14 2 0 1000.00 -999 ? >ALA~B 54 -1.01 24.10 6.26 -2.35 24.80 6.39 -1.68 24.45 6.33 2 0 1000.00 -999 ? >VAL~B 55 0.26 23.70 9.84 -0.61 23.05 11.74 -0.17 23.38 10.79 3 0 1000.00 -999 ? >TYR~B 56 4.53 19.93 7.33 7.07 19.21 6.42 5.80 19.57 6.88 3 0 1000.00 -999 ? >ASP~B 57 3.62 24.60 4.70 3.57 22.97 3.31 3.59 23.78 4.00 2 0 1000.00 -999 ? >ASN~B 58 2.61 27.49 9.23 1.42 28.91 8.18 2.02 28.20 8.71 2 0 1000.00 -999 ? >ILE~B 59 5.68 24.21 12.00 5.34 23.58 13.18 5.51 23.89 12.59 3 0 1000.00 -999 ? >ARG~B 60 9.06 22.21 5.23 8.21 24.37 3.22 8.63 23.29 4.22 2 0 1000.00 -999 ? >ARG~B 61 6.90 28.80 3.90 3.94 28.00 3.66 5.42 28.40 3.78 2 0 1000.00 -999 ? >THR~B 62 9.16 29.53 10.30 7.58 30.38 11.48 8.37 29.96 10.89 2 0 1000.00 -999 ? >GLY~B 63 11.68 27.04 11.62 11.68 27.49 10.89 11.68 27.27 11.26 1 0 1000.00 -999 ? >ASP~B 64 13.41 27.32 7.03 13.19 25.25 6.57 13.30 26.28 6.80 2 0 1000.00 -999 ? >LEU~B 65 12.28 32.17 9.18 12.07 34.32 9.05 12.18 33.25 9.11 3 0 1000.00 -999 ? >VAL~B 66 14.86 30.97 12.61 14.01 30.65 14.57 14.44 30.81 13.59 3 0 1000.00 -999 ? >GLU~B 67 17.31 26.26 11.49 18.92 25.59 12.70 18.11 25.92 12.09 2 0 1000.00 -999 ? >ASP~B 68 17.43 32.07 7.73 18.26 33.59 6.49 17.85 32.83 7.11 2 0 1000.00 -999 ? >TYR~B 69 16.58 35.39 12.01 14.69 37.19 11.01 15.64 36.29 11.51 3 0 1000.00 -999 ? >GLU~B 70 22.01 29.65 14.58 22.91 30.60 16.25 22.46 30.13 15.42 2 0 1000.00 -999 ? >LYS~B 71 23.35 31.40 10.36 24.20 29.95 4.35 23.77 30.68 7.36 2 0 1000.00 -999 ? >LYS~B 72 23.49 35.19 10.02 19.40 36.65 5.50 21.45 35.92 7.76 2 0 1000.00 -999 ? >LEU~B 73 22.49 36.79 14.36 21.47 38.62 13.75 21.98 37.71 14.06 3 0 1000.00 -999 ? >GLU~B 74 26.94 33.05 13.41 28.96 33.26 12.78 27.95 33.16 13.10 2 0 1000.00 -999 ? >LEU~B 75 22.40 34.76 19.01 22.29 36.89 18.68 22.35 35.83 18.85 3 0 1000.00 -999 ? >TYR~B 76 22.26 28.05 19.91 22.08 25.60 21.24 22.17 26.82 20.58 3 0 1000.00 -999 ? >GLN~B 77 27.91 30.49 16.70 29.35 30.21 15.15 28.63 30.35 15.93 2 0 1000.00 -999 ? >LYS~B 78 28.27 32.25 20.48 28.98 37.31 16.73 28.63 34.78 18.60 2 0 1000.00 -999 ? >PHE~B 79 24.07 30.82 24.80 22.89 29.50 26.97 23.48 30.16 25.89 3 0 1000.00 -999 ? >GLU~B 80 25.66 26.44 22.18 25.55 24.69 21.02 25.60 25.57 21.60 2 0 1000.00 -999 ? >GLN~B 81 33.26 29.14 22.43 34.53 29.90 20.90 33.89 29.52 21.67 2 0 1000.00 -999 ? >ARG~B 82 29.55 34.97 25.45 27.99 36.08 23.08 28.77 35.53 24.26 2 0 1000.00 -999 ? >ARG~B 83 25.65 26.58 28.57 24.62 24.78 26.31 25.14 25.68 27.44 2 0 1000.00 -999 ? >GLU~B 84 33.17 24.67 26.83 32.57 23.23 28.29 32.87 23.95 27.56 2 0 1000.00 -999 ? >ILE~B 85 34.53 30.29 27.92 35.30 31.09 27.08 34.92 30.69 27.50 3 0 1000.00 -999 ? >TYR~B 86 30.63 31.92 31.17 29.99 34.19 29.69 30.31 33.05 30.43 3 0 1000.00 -999 ? >ASP~B 87 31.63 25.41 32.50 29.52 25.52 32.57 30.57 25.47 32.53 2 0 1000.00 -999 ? >GLU~B 88 36.26 25.10 30.27 37.05 25.26 28.32 36.65 25.18 29.30 2 0 1000.00 -999 ? >MET?B 89 36.80 29.57 34.14 35.79 33.11 32.06 36.29 31.34 33.10 2 0 1000.00 -999 ? >LYS~B 90 34.85 28.46 37.22 28.83 28.92 36.19 31.84 28.69 36.70 2 0 1000.00 -999 ? >GLN.B 91 36.13 23.88 36.40 35.24 23.38 38.27 35.68 23.63 37.34 2 0 1000.00 -999 ? >HIS.B 92 41.35 26.63 35.59 41.80 24.62 35.15 41.58 25.62 35.37 3 0 1000.00 -999 ? >LEU.B 93 38.17 31.04 40.52 36.05 31.15 40.04 37.11 31.10 40.28 3 0 1000.00 -999 ? >SER.B 94 42.74 31.06 41.28 41.92 30.20 43.37 42.33 30.63 42.33 2 0 1000.00 -999 ? >ASN~B 95 44.95 29.73 37.39 46.74 29.44 36.29 45.85 29.59 36.84 2 0 1000.00 -999 ? >PRO~B 96 46.38 35.07 38.73 45.45 33.95 37.06 45.91 34.51 37.90 3 0 1000.00 -999 ? >GLU~B 97 49.53 33.08 33.85 49.51 33.73 35.89 49.52 33.40 34.87 2 0 1000.00 -999 ? >GLN~B 98 44.50 28.42 33.85 44.20 27.01 32.28 44.35 27.72 33.06 2 0 1000.00 -999 ? >ILE~B 99 41.28 34.28 34.76 39.89 33.96 35.04 40.58 34.12 34.90 3 0 1000.00 -999 ? >GLN~B 100 45.37 37.27 30.42 47.30 38.04 30.93 46.34 37.65 30.67 2 0 1000.00 -999 ? >ARG~B 101 43.32 29.91 28.14 42.56 26.95 28.12 42.94 28.43 28.13 2 0 1000.00 -999 ? >TYR~B 102 39.44 30.48 30.28 40.00 27.82 30.94 39.72 29.15 30.61 3 0 1000.00 -999 ? >ILE~B 103 39.52 37.40 29.48 39.33 38.49 30.45 39.43 37.95 29.97 3 0 1000.00 -999 ? >GLN~B 104 42.81 36.29 23.67 44.83 35.79 23.22 43.82 36.04 23.44 2 0 1000.00 -999 ? >GLN~B 105 38.13 31.06 23.57 38.00 29.09 24.33 38.07 30.08 23.95 2 0 1000.00 -999 ? >LEU~B 106 35.26 35.78 26.41 34.16 34.62 27.88 34.71 35.20 27.14 3 0 1000.00 -999 ? >GLU~B 107 37.86 39.87 24.76 39.65 40.80 25.32 38.76 40.34 25.04 2 0 1000.00 -999 ? >ASP~B 108 39.00 35.33 19.97 40.83 36.24 20.48 39.92 35.79 20.22 2 0 1000.00 -999 ? >LEU~B 109 33.98 33.44 20.56 32.62 33.62 22.25 33.30 33.53 21.41 3 0 1000.00 -999 ? >GLU.B 110 32.94 39.02 21.46 31.02 39.31 22.35 31.98 39.17 21.90 2 0 1000.00 -999 ?