REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-JAN-04 1S7O COMPND HYPOTHETICAL UPF0122 PROTEIN COMPND 3 SPY1201/SPYM3_0842/SPS1042/SPYM18_1152; COMPND 4 CHAIN: A, B, C; COMPND 5 FRAGMENT: GI 15675166; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PYOGENES SEROTYPE M3; SOURCE 3 ORGANISM_TAXID: 301448; SOURCE 4 STRAIN: SEROTYPE M3; SOURCE 5 GENE: SPY1201, SPYM3_0842, SPS1042, SPYM18_1152; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)STAR; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PB3.1325B AUTHOR V.OGANESYAN,R.PUFAN,A.DEGIOVANNI,H.YOKOTA,R.KIM,S.-H.KIM,BERKELEY AUTHOR 2 STRUCTURAL GENOMICS CENTER (BSGC) >GLU.A 7 50.87 41.64 48.69 50.36 43.54 47.91 50.62 42.59 48.30 2 0 1000.00 -999 ? >LYS.A 8 54.62 37.77 48.60 60.67 35.95 49.59 57.64 36.86 49.10 2 0 1000.00 -999 ? >THR~A 9 53.50 34.70 46.58 51.68 35.53 45.65 52.59 35.11 46.11 2 0 1000.00 -999 ? >ASN~A 10 55.14 30.52 44.70 56.18 29.95 46.50 55.66 30.24 45.60 2 0 1000.00 -999 ? >ARG~A 11 49.91 33.70 39.55 48.40 35.62 37.81 49.16 34.66 38.68 2 0 1000.00 -999 ? >MET~A 12 54.08 36.63 41.56 53.52 39.81 40.64 53.80 38.22 41.10 2 0 1000.00 -999 ? >ASN~A 13 58.23 34.84 43.53 60.39 34.77 43.68 59.31 34.80 43.60 2 0 1000.00 -999 ? >ALA~A 14 57.69 33.66 39.26 56.88 32.37 39.02 57.28 33.02 39.14 2 0 1000.00 -999 ? >LEU~A 15 54.79 37.24 37.31 52.84 36.42 36.82 53.82 36.83 37.06 3 0 1000.00 -999 ? >PHE~A 16 60.48 39.77 39.97 62.97 41.02 40.25 61.72 40.39 40.11 3 0 1000.00 -999 ? >GLU~A 17 62.21 34.79 39.51 62.81 32.91 40.35 62.51 33.85 39.93 2 0 1000.00 -999 ? >PHE~A 18 58.48 33.55 33.75 58.15 30.78 33.98 58.32 32.17 33.87 3 0 1000.00 -999 ? >TYR~A 19 57.06 38.62 32.46 55.42 36.59 31.46 56.24 37.60 31.96 3 0 1000.00 -999 ? >ALA~A 20 61.78 41.40 35.08 62.74 40.90 36.18 62.26 41.15 35.63 2 0 1000.00 -999 ? >ALA~A 21 63.94 42.04 32.04 64.72 41.03 31.16 64.33 41.53 31.60 2 0 1000.00 -999 ? >LEU~A 22 59.67 43.18 30.14 59.36 41.72 28.50 59.51 42.45 29.32 3 0 1000.00 -999 ? >LEU~A 23 60.77 45.94 34.75 59.14 44.92 35.74 59.96 45.43 35.25 3 0 1000.00 -999 ? >THR~A 24 62.11 49.90 33.32 60.43 51.25 33.25 61.27 50.57 33.29 2 0 1000.00 -999 ? >ASP~A 25 65.59 52.08 35.95 67.21 51.54 34.70 66.40 51.81 35.33 2 0 1000.00 -999 ? >LYS~A 26 61.92 52.85 37.91 65.22 57.37 37.73 63.57 55.11 37.82 2 0 1000.00 -999 ? >GLN~A 27 58.10 50.27 35.61 57.78 49.49 33.52 57.94 49.88 34.56 2 0 1000.00 -999 ? >MET~A 28 62.21 47.52 38.76 63.68 44.61 38.03 62.95 46.06 38.39 2 0 1000.00 -999 ? >ASN~A 29 64.34 50.46 41.99 66.08 50.85 43.15 65.21 50.66 42.57 2 0 1000.00 -999 ? >TYR~A 30 60.71 50.56 45.33 61.11 53.25 45.86 60.91 51.91 45.60 3 0 1000.00 -999 ? >ILE~A 31 59.31 44.76 42.48 58.62 44.04 41.60 58.97 44.40 42.04 3 0 1000.00 -999 ? >GLU~A 32 66.10 43.44 41.75 67.75 44.38 40.68 66.93 43.91 41.22 2 0 1000.00 -999 ? >LEU~A 33 65.07 46.00 46.97 66.78 47.34 46.62 65.92 46.67 46.79 3 0 1000.00 -999 ? >TYR~A 34 59.35 42.79 48.37 57.22 41.60 49.71 58.29 42.20 49.04 3 0 1000.00 -999 ? >TYR~A 35 59.70 39.28 44.57 57.01 38.91 45.02 58.35 39.09 44.80 3 0 1000.00 -999 ? >ALA~A 36 65.63 39.09 45.06 66.20 39.45 43.71 65.91 39.27 44.39 2 0 1000.00 -999 ? >ASP.A 37 68.05 42.31 47.63 69.88 42.81 48.72 68.96 42.56 48.17 2 0 1000.00 -999 ? >ASP.A 38 65.33 38.98 51.12 63.77 38.33 52.49 64.55 38.66 51.80 2 0 1000.00 -999 ? >TYR.A 39 66.27 45.08 51.53 69.01 45.38 51.63 67.64 45.23 51.58 3 0 1000.00 -999 ? >SER~A 40 61.10 44.31 53.80 61.80 45.38 55.80 61.45 44.85 54.80 2 0 1000.00 -999 ? >LEU~A 41 57.54 47.36 52.51 56.55 46.42 50.77 57.04 46.89 51.64 3 0 1000.00 -999 ? >ALA~A 42 60.30 49.18 55.63 60.17 48.74 57.10 60.24 48.96 56.37 2 0 1000.00 -999 ? >GLU~A 43 64.77 46.64 56.13 65.16 44.57 56.32 64.97 45.61 56.22 2 0 1000.00 -999 ? >ILE~A 44 62.32 49.06 50.11 62.01 48.36 48.96 62.17 48.71 49.54 3 0 1000.00 -999 ? >ALA~A 45 61.56 52.82 52.42 60.30 52.88 53.23 60.93 52.85 52.82 2 0 1000.00 -999 ? >ASP~A 46 64.83 52.74 56.02 63.20 52.53 57.47 64.01 52.64 56.74 2 0 1000.00 -999 ? >GLU~A 47 68.19 52.14 49.96 68.72 50.52 48.71 68.46 51.33 49.33 2 0 1000.00 -999 ? >PHE~A 48 65.14 53.92 47.87 66.54 51.93 46.49 65.84 52.92 47.18 3 0 1000.00 -999 ? >GLY~A 49 64.05 58.01 52.45 63.57 57.59 51.91 63.81 57.80 52.18 1 0 1000.00 -999 ? >VAL.A 50 60.48 57.51 51.37 60.92 56.61 49.48 60.70 57.06 50.42 3 0 1000.00 -999 ? >SER~A 51 57.30 56.29 53.05 55.21 56.74 51.88 56.26 56.52 52.47 2 0 1000.00 -999 ? >ARG~A 52 55.78 49.79 55.98 54.85 46.92 55.96 55.32 48.35 55.97 2 0 1000.00 -999 ? >GLN~A 53 50.66 53.59 51.30 48.92 54.74 51.61 49.79 54.17 51.46 2 0 1000.00 -999 ? >ALA~A 54 55.02 54.76 48.74 56.07 55.87 48.91 55.54 55.32 48.83 2 0 1000.00 -999 ? >VAL~A 55 57.07 51.62 48.40 58.91 50.93 49.28 57.99 51.28 48.84 3 0 1000.00 -999 ? >TYR~A 56 51.74 48.81 49.65 49.43 47.36 49.23 50.59 48.09 49.44 3 0 1000.00 -999 ? >ASP~A 57 51.90 53.13 46.09 50.32 53.51 47.57 51.11 53.32 46.83 2 0 1000.00 -999 ? >ASN~A 58 56.56 51.87 43.83 57.92 51.44 42.27 57.24 51.65 43.05 2 0 1000.00 -999 ? >ILE~A 59 55.90 46.94 45.28 56.87 45.94 45.92 56.39 46.44 45.60 3 0 1000.00 -999 ? >LYS~A 60 51.71 47.15 43.46 46.20 46.70 46.74 48.95 46.92 45.10 2 0 1000.00 -999 ? >ARG~A 61 51.64 52.97 40.07 53.69 54.54 41.81 52.67 53.75 40.94 2 0 1000.00 -999 ? >THR~A 62 54.71 46.92 38.96 56.85 47.04 38.98 55.78 46.98 38.97 2 0 1000.00 -999 ? >GLU~A 63 53.34 42.91 42.29 52.73 42.51 44.29 53.03 42.71 43.29 2 0 1000.00 -999 ? >LYS~A 64 49.85 44.83 37.72 47.72 50.38 39.79 48.79 47.61 38.75 2 0 1000.00 -999 ? >ILE~A 65 53.63 46.27 34.93 54.38 47.36 34.19 54.00 46.82 34.56 3 0 1000.00 -999 ? >LEU~A 66 54.40 41.35 36.90 56.52 41.67 37.44 55.46 41.51 37.17 3 0 1000.00 -999 ? >GLU~A 67 49.01 39.82 37.43 47.52 38.35 37.13 48.26 39.08 37.28 2 0 1000.00 -999 ? >THR~A 68 49.63 42.28 32.17 49.11 44.29 31.52 49.37 43.29 31.84 2 0 1000.00 -999 ? >TYR~A 69 54.79 41.94 30.76 55.98 44.35 30.00 55.39 43.15 30.38 3 0 1000.00 -999 ? >GLU~A 70 50.61 35.33 33.50 51.91 33.75 32.81 51.26 34.54 33.15 2 0 1000.00 -999 ? >MET~A 71 48.04 37.77 30.27 45.61 40.70 32.24 46.83 39.24 31.26 2 0 1000.00 -999 ? >LYS~A 72 49.95 38.46 27.03 50.43 44.75 26.20 50.19 41.60 26.62 2 0 1000.00 -999 ? >LEU~A 73 54.05 36.37 27.44 55.03 37.90 26.29 54.54 37.14 26.87 3 0 1000.00 -999 ? >HIS~A 74 49.14 32.99 28.42 47.28 33.95 28.33 48.21 33.47 28.37 3 0 1000.00 -999 ? >MET~A 75 54.93 31.98 30.36 58.27 34.28 29.16 56.60 33.13 29.76 2 0 1000.00 -999 ? >TYR~A 76 53.24 31.35 36.34 52.85 29.92 38.72 53.04 30.64 37.53 3 0 1000.00 -999 ? >SER~A 77 50.58 29.30 33.22 49.34 30.26 31.41 49.96 29.78 32.31 2 0 1000.00 -999 ? >ASP~A 78 52.93 27.90 29.15 51.41 28.53 27.80 52.17 28.21 28.47 2 0 1000.00 -999 ? >TYR~A 79 56.91 26.91 34.58 58.53 25.81 36.49 57.72 26.36 35.54 3 0 1000.00 -999 ? >VAL~A 80 52.73 25.14 35.30 51.46 25.95 36.90 52.09 25.54 36.10 3 0 1000.00 -999 ? >VAL~A 81 50.90 23.05 32.72 49.32 23.25 31.33 50.11 23.15 32.02 3 0 1000.00 -999 ? >ARG~A 82 56.19 23.29 28.62 55.96 26.10 27.47 56.08 24.69 28.05 2 0 1000.00 -999 ? >SER~A 83 55.42 20.50 34.83 56.68 22.35 35.65 56.05 21.43 35.24 2 0 1000.00 -999 ? >GLU~A 84 50.68 20.35 37.03 48.77 21.28 37.24 49.73 20.81 37.14 2 0 1000.00 -999 ? >ILE~A 85 52.10 17.45 30.95 51.43 17.63 29.78 51.77 17.54 30.37 3 0 1000.00 -999 ? >PHE~A 86 57.40 17.79 31.88 57.86 19.33 29.56 57.63 18.56 30.72 3 0 1000.00 -999 ? >ASP~A 87 54.37 15.40 37.57 55.74 16.80 38.53 55.05 16.10 38.05 2 0 1000.00 -999 ? >ASP~A 88 51.05 12.97 33.97 49.53 13.99 35.12 50.29 13.48 34.54 2 0 1000.00 -999 ? >MET~A 89 54.76 11.18 32.34 55.47 13.69 28.96 55.12 12.43 30.65 2 0 1000.00 -999 ? >ILE~A 90 57.88 11.36 36.05 58.97 11.98 36.67 58.42 11.67 36.36 3 0 1000.00 -999 ? >ALA~A 91 54.56 8.64 37.17 53.32 9.29 37.79 53.94 8.97 37.48 2 0 1000.00 -999 ? >HIS~A 92 52.11 6.30 31.99 51.01 4.84 30.95 51.56 5.57 31.47 3 0 1000.00 -999 ? >TYR~A 93 56.70 6.45 30.58 55.17 6.88 28.29 55.94 6.66 29.43 3 0 1000.00 -999 ? >PRO.A 94 56.81 4.28 37.13 58.39 5.08 35.79 57.60 4.68 36.46 3 0 1000.00 -999 ? >HIS.A 95 61.14 1.17 36.66 60.64 0.90 38.68 60.89 1.04 37.67 3 0 1000.00 -999 ? >ASP~A 96 60.87 4.74 30.50 61.36 5.16 28.44 61.12 4.95 29.47 2 0 1000.00 -999 ? >GLU~A 97 67.01 4.06 32.34 68.98 3.39 32.52 67.99 3.73 32.43 2 0 1000.00 -999 ? >TYR~A 98 64.74 7.63 25.46 64.42 9.21 23.18 64.58 8.42 24.32 3 0 1000.00 -999 ? >LEU~A 99 60.66 8.57 29.32 58.77 9.57 29.88 59.71 9.07 29.60 3 0 1000.00 -999 ? >GLN~A 100 63.05 8.54 34.30 64.07 7.30 35.80 63.56 7.92 35.05 2 0 1000.00 -999 ? >GLU~A 101 68.50 12.35 29.39 69.46 13.35 31.04 68.98 12.85 30.22 2 0 1000.00 -999 ? >LYS~A 102 63.97 13.65 28.19 65.82 12.28 23.80 64.90 12.97 25.99 2 0 1000.00 -999 ? >ILE~A 103 61.14 14.21 32.00 60.17 13.70 32.40 60.66 13.95 32.20 3 0 1000.00 -999 ? >SER~A 104 65.09 16.10 32.77 67.38 15.96 33.56 66.24 16.03 33.16 2 0 1000.00 -999 ? >ILE~A 105 66.56 17.65 28.40 67.52 17.55 27.30 67.04 17.60 27.85 3 0 1000.00 -999 ? >LEU~A 106 61.39 18.96 28.89 60.73 18.32 26.92 61.06 18.64 27.90 3 0 1000.00 -999 ? >THR~A 107 62.42 20.58 32.81 61.91 19.62 34.68 62.16 20.10 33.74 2 0 1000.00 -999 ? >SER~A 108 65.76 22.32 32.69 67.41 21.69 31.08 66.59 22.01 31.89 2 0 1000.00 -999 ? >ILE~A 109 64.35 23.60 28.27 64.31 23.44 26.87 64.33 23.52 27.57 3 0 1000.00 -999 ? >ASP~A 110 60.56 24.36 31.78 59.30 23.92 30.14 59.93 24.14 30.96 2 0 1000.00 -999 ? >ASN~A 111 64.13 25.37 35.55 62.52 24.48 36.61 63.32 24.92 36.08 2 0 1000.00 -999 ? >ARG.A 112 69.05 26.31 31.73 71.45 24.43 31.92 70.25 25.37 31.82 2 0 1000.00 -999 ? >ILE.B 6 92.28 19.64 52.14 91.80 18.29 52.07 92.04 18.97 52.10 3 0 1000.00 -999 ? >GLU.B 7 94.43 24.22 47.10 96.14 24.51 45.91 95.28 24.36 46.50 2 0 1000.00 -999 ? >LYS.B 8 90.05 22.82 47.31 85.70 22.49 50.64 87.87 22.65 48.97 2 0 1000.00 -999 ? >THR~B 9 90.01 22.86 43.53 91.68 21.46 43.24 90.84 22.16 43.38 2 0 1000.00 -999 ? >ASN~B 10 87.30 24.25 39.71 86.69 26.19 40.42 87.00 25.22 40.06 2 0 1000.00 -999 ? >ARG~B 11 91.56 17.71 37.88 92.17 14.77 38.32 91.87 16.24 38.10 2 0 1000.00 -999 ? >MET~B 12 88.15 17.89 42.68 88.73 15.10 44.28 88.44 16.50 43.48 2 0 1000.00 -999 ? >ASN~B 13 84.51 21.09 43.14 82.49 21.60 43.63 83.50 21.34 43.39 2 0 1000.00 -999 ? >ALA~B 14 83.80 18.39 39.77 84.30 18.91 38.43 84.05 18.65 39.10 2 0 1000.00 -999 ? >LEU~B 15 86.57 14.41 40.80 88.18 14.25 39.27 87.37 14.33 40.03 3 0 1000.00 -999 ? >PHE~B 16 82.09 15.55 45.70 79.98 15.31 47.45 81.04 15.43 46.58 3 0 1000.00 -999 ? >GLU~B 17 79.84 18.54 42.10 79.81 20.57 41.31 79.82 19.55 41.70 2 0 1000.00 -999 ? >PHE~B 18 81.48 14.27 36.69 81.35 16.06 34.57 81.41 15.17 35.63 3 0 1000.00 -999 ? >TYR~B 19 83.18 10.03 39.62 84.30 10.30 37.06 83.74 10.16 38.34 3 0 1000.00 -999 ? >ALA~B 20 79.55 10.92 44.31 78.82 12.23 44.78 79.18 11.58 44.54 2 0 1000.00 -999 ? >ALA~B 21 76.83 8.37 43.56 75.83 8.34 42.38 76.33 8.36 42.97 2 0 1000.00 -999 ? >LEU~B 22 80.65 5.60 42.44 80.45 5.26 40.31 80.55 5.43 41.38 3 0 1000.00 -999 ? >LEU~B 23 81.09 7.93 47.44 82.93 8.92 46.74 82.01 8.42 47.09 3 0 1000.00 -999 ? >THR~B 24 79.45 4.83 50.20 81.03 3.50 50.83 80.24 4.16 50.51 2 0 1000.00 -999 ? >ASP~B 25 76.86 6.93 53.83 75.04 6.26 52.86 75.95 6.60 53.35 2 0 1000.00 -999 ? >LYS~B 26 81.19 6.67 54.84 85.09 2.90 58.23 83.14 4.78 56.53 2 0 1000.00 -999 ? >GLN~B 27 84.24 5.55 50.83 84.06 4.14 49.21 84.15 4.84 50.02 2 0 1000.00 -999 ? >MET~B 28 81.01 10.66 51.13 77.83 11.43 48.51 79.42 11.05 49.82 2 0 1000.00 -999 ? >ASN~B 29 79.77 11.44 55.82 77.94 10.32 55.97 78.85 10.88 55.89 2 0 1000.00 -999 ? >TYR~B 30 84.16 13.20 57.04 83.98 11.68 59.34 84.07 12.44 58.19 3 0 1000.00 -999 ? >ILE~B 31 84.52 14.58 50.48 84.77 14.19 49.12 84.65 14.38 49.80 3 0 1000.00 -999 ? >GLU~B 32 77.78 16.19 51.18 76.09 14.92 51.22 76.93 15.55 51.20 2 0 1000.00 -999 ? >LEU~B 33 80.45 18.43 55.42 78.82 17.78 56.65 79.64 18.11 56.03 3 0 1000.00 -999 ? >TYR~B 34 86.26 19.86 52.82 88.68 21.17 52.99 87.47 20.52 52.90 3 0 1000.00 -999 ? >TYR~B 35 84.54 19.92 47.72 87.14 20.16 46.88 85.84 20.04 47.30 3 0 1000.00 -999 ? >ALA~B 36 79.10 21.30 49.13 78.09 20.17 49.04 78.60 20.73 49.09 2 0 1000.00 -999 ? >ASP.B 37 77.82 22.22 53.55 76.32 20.96 52.64 77.07 21.59 53.10 2 0 1000.00 -999 ? >ASP.B 38 81.59 26.14 52.72 83.24 27.49 53.09 82.41 26.81 52.91 2 0 1000.00 -999 ? >TYR.B 39 80.71 21.75 57.51 78.12 21.60 58.51 79.42 21.68 58.01 3 0 1000.00 -999 ? >SER~B 40 86.10 23.46 57.78 85.82 24.17 60.05 85.96 23.81 58.92 2 0 1000.00 -999 ? >LEU~B 41 89.40 19.96 58.91 90.48 19.23 57.13 89.94 19.60 58.02 3 0 1000.00 -999 ? >ALA~B 42 87.23 21.38 62.57 87.69 22.72 63.26 87.46 22.05 62.91 2 0 1000.00 -999 ? >GLU~B 43 82.87 24.27 61.63 82.45 25.72 60.15 82.66 24.99 60.89 2 0 1000.00 -999 ? >ILE~B 44 84.09 17.94 59.02 84.10 17.55 57.68 84.09 17.74 58.35 3 0 1000.00 -999 ? >ALA~B 45 85.24 16.84 63.25 86.68 17.12 63.63 85.96 16.98 63.44 2 0 1000.00 -999 ? >ASP~B 46 82.89 20.01 66.04 84.70 20.85 67.00 83.79 20.43 66.52 2 0 1000.00 -999 ? >GLU~B 47 78.24 17.02 61.93 76.49 17.79 62.83 77.36 17.40 62.38 2 0 1000.00 -999 ? >PHE~B 48 80.74 13.12 61.50 78.96 13.33 59.38 79.85 13.23 60.44 3 0 1000.00 -999 ? >GLY~B 49 82.77 13.78 67.23 83.07 13.56 66.50 82.92 13.67 66.87 1 0 1000.00 -999 ? >VAL.B 50 86.14 12.81 65.89 85.53 11.76 64.02 85.84 12.29 64.96 3 0 1000.00 -999 ? >SER~B 51 89.61 14.30 65.46 91.15 12.55 64.66 90.38 13.43 65.06 2 0 1000.00 -999 ? >ARG~B 52 90.65 20.34 62.90 92.97 21.90 64.17 91.81 21.12 63.54 2 0 1000.00 -999 ? >GLN~B 53 95.27 12.56 61.51 96.52 13.66 60.15 95.89 13.11 60.83 2 0 1000.00 -999 ? >ALA~B 54 90.50 11.39 61.12 89.50 10.88 62.13 90.00 11.13 61.62 2 0 1000.00 -999 ? >VAL~B 55 88.65 13.89 58.94 87.37 15.55 59.28 88.01 14.72 59.11 3 0 1000.00 -999 ? >TYR~B 56 94.15 15.62 56.67 96.24 16.05 54.90 95.20 15.84 55.78 3 0 1000.00 -999 ? >ASP~B 57 92.85 9.94 57.40 94.58 10.29 58.65 93.71 10.11 58.03 2 0 1000.00 -999 ? >ASN~B 58 87.88 10.19 56.15 86.08 9.81 55.13 86.98 10.00 55.64 2 0 1000.00 -999 ? >ILE~B 59 88.77 14.56 53.07 88.05 15.89 53.04 88.41 15.23 53.06 3 0 1000.00 -999 ? >LYS~B 60 92.29 12.34 51.28 96.39 16.11 50.50 94.34 14.22 50.89 2 0 1000.00 -999 ? >ARG~B 61 91.66 5.98 53.78 92.78 4.08 55.97 92.22 5.03 54.88 2 0 1000.00 -999 ? >THR~B 62 87.96 9.69 49.10 85.93 10.17 49.61 86.95 9.93 49.36 2 0 1000.00 -999 ? >GLU~B 63 90.04 14.45 47.72 91.25 16.14 48.15 90.65 15.30 47.94 2 0 1000.00 -999 ? >LYS~B 64 92.09 9.18 45.81 95.52 3.96 46.59 93.81 6.57 46.20 2 0 1000.00 -999 ? >ILE~B 65 88.01 6.65 46.15 87.26 5.68 46.89 87.64 6.16 46.52 3 0 1000.00 -999 ? >LEU~B 66 87.29 11.34 43.49 85.34 11.82 44.38 86.31 11.58 43.93 3 0 1000.00 -999 ? >GLU~B 67 93.21 10.93 40.51 92.94 12.88 39.71 93.07 11.91 40.11 2 0 1000.00 -999 ? >THR~B 68 90.60 6.55 40.36 91.27 4.78 41.42 90.94 5.67 40.89 2 0 1000.00 -999 ? >TYR~B 69 85.32 6.51 40.78 84.39 4.78 42.74 84.86 5.65 41.76 3 0 1000.00 -999 ? >GLU~B 70 89.26 12.03 36.15 87.77 12.33 34.63 88.52 12.18 35.39 2 0 1000.00 -999 ? >MET~B 71 91.15 7.69 35.37 94.63 7.42 37.72 92.89 7.55 36.54 2 0 1000.00 -999 ? >LYS~B 72 88.74 4.82 34.62 89.22 0.67 39.28 88.98 2.74 36.95 2 0 1000.00 -999 ? >LEU~B 73 84.62 6.97 34.22 83.54 5.19 34.90 84.08 6.08 34.56 3 0 1000.00 -999 ? >HIS~B 74 88.94 8.96 30.77 90.74 7.91 31.06 89.84 8.44 30.92 3 0 1000.00 -999 ? >MET~B 75 83.78 11.98 32.60 80.56 10.00 34.54 82.17 10.99 33.57 2 0 1000.00 -999 ? >TYR~B 76 86.63 16.89 35.23 87.38 19.56 35.49 87.00 18.22 35.36 3 0 1000.00 -999 ? >SER~B 77 88.24 15.22 31.06 89.17 13.06 30.66 88.70 14.14 30.86 2 0 1000.00 -999 ? >ASP~B 78 84.62 13.39 28.22 85.55 11.53 27.75 85.08 12.46 27.98 2 0 1000.00 -999 ? >TYR~B 79 82.56 18.86 31.59 81.54 21.40 32.26 82.05 20.13 31.92 3 0 1000.00 -999 ? >VAL~B 80 86.71 19.75 29.72 88.45 20.16 31.05 87.58 19.96 30.39 3 0 1000.00 -999 ? >VAL~B 81 87.50 18.73 26.10 88.77 17.13 25.22 88.13 17.93 25.66 3 0 1000.00 -999 ? >ARG~B 82 81.08 16.44 25.34 80.98 14.07 27.25 81.03 15.25 26.29 2 0 1000.00 -999 ? >SER~B 83 83.70 22.55 26.62 83.29 22.10 28.94 83.50 22.32 27.78 2 0 1000.00 -999 ? >GLU~B 84 89.10 23.44 23.78 90.97 22.38 23.89 90.03 22.91 23.84 2 0 1000.00 -999 ? >ILE~B 85 84.86 20.99 21.09 85.19 19.92 20.44 85.03 20.46 20.76 3 0 1000.00 -999 ? >PHE~B 86 80.31 22.56 23.77 79.19 19.98 23.95 79.75 21.27 23.86 3 0 1000.00 -999 ? >ASP~B 87 84.96 27.75 24.07 84.32 27.59 26.18 84.64 27.67 25.13 2 0 1000.00 -999 ? >ASP~B 88 86.11 25.98 18.95 88.03 25.42 19.82 87.07 25.70 19.38 2 0 1000.00 -999 ? >MET~B 89 81.93 26.84 18.08 80.61 22.81 18.52 81.27 24.83 18.30 2 0 1000.00 -999 ? >ILE~B 90 80.20 29.89 21.45 79.48 29.94 22.60 79.84 29.92 22.02 3 0 1000.00 -999 ? >ALA~B 91 83.44 31.93 19.01 84.88 31.69 19.28 84.16 31.81 19.15 2 0 1000.00 -999 ? >HIS~B 92 83.03 29.33 13.49 83.35 29.26 11.42 83.19 29.29 12.46 3 0 1000.00 -999 ? >TYR~B 93 78.40 29.42 14.34 78.81 27.00 12.95 78.61 28.21 13.65 3 0 1000.00 -999 ? >PRO.B 94 80.46 35.47 16.94 78.79 34.07 17.44 79.62 34.77 17.19 3 0 1000.00 -999 ? >HIS.B 95 76.07 37.73 16.36 77.37 39.18 17.12 76.72 38.46 16.74 3 0 1000.00 -999 ? >ASP~B 96 74.44 31.04 15.58 73.26 29.54 14.63 73.85 30.29 15.10 2 0 1000.00 -999 ? >GLU~B 97 69.85 33.74 19.36 68.06 34.81 19.60 68.96 34.27 19.48 2 0 1000.00 -999 ? >TYR~B 98 69.44 26.14 16.16 69.08 23.45 15.66 69.26 24.79 15.91 3 0 1000.00 -999 ? >LEU~B 99 74.87 27.59 17.46 76.95 26.91 17.56 75.91 27.25 17.51 3 0 1000.00 -999 ? >GLN~B 100 73.92 30.96 23.12 73.21 33.03 23.29 73.57 32.00 23.21 2 0 1000.00 -999 ? >GLU~B 101 68.48 26.21 22.81 67.94 27.16 24.58 68.21 26.68 23.69 2 0 1000.00 -999 ? >LYS~B 102 72.18 23.59 21.65 68.57 22.16 19.09 70.38 22.88 20.37 2 0 1000.00 -999 ? >ILE~B 103 76.45 25.25 23.19 77.48 25.58 22.68 76.96 25.41 22.94 3 0 1000.00 -999 ? >SER~B 104 73.51 25.19 26.70 73.17 27.54 26.96 73.34 26.36 26.83 2 0 1000.00 -999 ? >ILE~B 105 70.54 21.50 25.56 69.20 21.14 25.29 69.87 21.32 25.43 3 0 1000.00 -999 ? >LEU~B 106 75.70 20.05 24.69 75.06 19.16 22.81 75.38 19.61 23.75 3 0 1000.00 -999 ? >THR~B 107 76.40 21.54 28.68 77.37 23.40 29.10 76.89 22.47 28.89 2 0 1000.00 -999 ? >SER~B 108 73.57 20.99 31.17 71.30 20.83 30.31 72.44 20.91 30.74 2 0 1000.00 -999 ? >ILE~B 109 73.17 16.73 28.81 72.54 16.09 27.71 72.85 16.41 28.26 3 0 1000.00 -999 ? >ASP~B 110 77.94 17.74 30.66 79.39 16.28 30.23 78.66 17.01 30.45 2 0 1000.00 -999 ? >GLU.C 5 67.89 -19.82 27.03 65.76 -19.93 26.69 66.83 -19.88 26.86 2 0 1000.00 -999 ? >ILE.C 6 72.57 -14.44 28.99 73.34 -13.92 30.12 72.95 -14.18 29.56 3 0 1000.00 -999 ? >GLU.C 7 68.17 -10.90 24.37 66.14 -10.17 24.33 67.15 -10.54 24.35 2 0 1000.00 -999 ? >LYS.C 8 72.69 -9.93 24.34 77.58 -13.25 22.06 75.14 -11.59 23.20 2 0 1000.00 -999 ? >THR~C 9 71.52 -6.43 23.43 70.18 -6.15 25.13 70.85 -6.29 24.28 2 0 1000.00 -999 ? >ASN~C 10 72.62 -2.38 20.95 72.69 -3.53 19.12 72.65 -2.96 20.04 2 0 1000.00 -999 ? >ARG~C 11 69.79 0.60 27.91 69.63 -0.06 30.92 69.71 0.27 29.42 2 0 1000.00 -999 ? >MET~C 12 73.88 -4.03 27.50 74.27 -5.11 30.65 74.08 -4.57 29.08 2 0 1000.00 -999 ? >ASN~C 13 76.94 -4.47 23.69 78.97 -4.49 23.00 77.95 -4.48 23.35 2 0 1000.00 -999 ? >ALA~C 14 77.14 -0.49 25.54 76.20 0.55 24.94 76.67 0.03 25.24 2 0 1000.00 -999 ? >LEU~C 15 75.78 -1.03 30.29 73.87 0.08 30.43 74.82 -0.48 30.36 3 0 1000.00 -999 ? >PHE~C 16 81.03 -5.03 28.73 83.50 -6.26 28.78 82.26 -5.65 28.75 3 0 1000.00 -999 ? >GLU~C 17 81.73 -1.69 24.64 81.54 -1.15 22.58 81.64 -1.42 23.61 2 0 1000.00 -999 ? >PHE~C 18 79.31 3.66 28.39 78.28 5.21 26.30 78.79 4.44 27.35 3 0 1000.00 -999 ? >TYR~C 19 79.40 1.63 33.32 77.52 3.67 33.02 78.46 2.65 33.17 3 0 1000.00 -999 ? >ALA~C 20 83.98 -2.32 32.23 84.58 -2.79 30.90 84.28 -2.56 31.56 2 0 1000.00 -999 ? >ALA~C 21 86.88 -0.69 34.00 87.61 0.60 33.59 87.25 -0.04 33.79 2 0 1000.00 -999 ? >LEU~C 22 83.46 0.39 37.36 83.27 2.53 37.43 83.37 1.46 37.39 3 0 1000.00 -999 ? >LEU~C 23 83.74 -4.97 36.26 81.80 -4.99 35.34 82.77 -4.98 35.80 3 0 1000.00 -999 ? >THR~C 24 86.60 -6.45 39.34 85.49 -7.24 41.03 86.04 -6.84 40.18 2 0 1000.00 -999 ? >ASP~C 25 89.75 -9.76 37.79 91.47 -8.45 37.51 90.61 -9.10 37.65 2 0 1000.00 -999 ? >LYS~C 26 85.88 -11.76 38.46 89.59 -15.44 40.57 87.73 -13.60 39.51 2 0 1000.00 -999 ? >GLN~C 27 82.11 -8.35 39.60 82.04 -6.42 40.74 82.07 -7.39 40.17 2 0 1000.00 -999 ? >MET~C 28 84.48 -8.85 34.08 87.21 -6.40 32.15 85.84 -7.63 33.11 2 0 1000.00 -999 ? >ASN~C 29 87.11 -12.98 33.50 88.92 -12.12 34.25 88.01 -12.55 33.87 2 0 1000.00 -999 ? >TYR~C 30 82.88 -15.79 33.46 84.06 -17.56 35.25 83.47 -16.68 34.36 3 0 1000.00 -999 ? >ILE~C 31 80.13 -10.08 31.07 79.60 -8.70 31.19 79.86 -9.39 31.13 3 0 1000.00 -999 ? >GLU~C 32 86.28 -9.23 27.63 88.18 -8.53 28.28 87.23 -8.88 27.95 2 0 1000.00 -999 ? >LEU~C 33 84.75 -14.52 27.06 86.77 -15.16 27.53 85.76 -14.84 27.30 3 0 1000.00 -999 ? >TYR~C 34 78.09 -13.91 26.83 75.57 -14.82 26.18 76.83 -14.36 26.51 3 0 1000.00 -999 ? >TYR~C 35 78.31 -8.61 25.48 75.61 -8.28 26.00 76.96 -8.44 25.74 3 0 1000.00 -999 ? >ALA~C 36 83.39 -9.03 22.91 84.49 -8.24 23.65 83.94 -8.63 23.28 2 0 1000.00 -999 ? >ASP~C 37 85.65 -13.13 22.57 87.17 -11.71 23.17 86.41 -12.42 22.87 2 0 1000.00 -999 ? >ASP.C 38 80.79 -13.91 19.64 79.84 -11.97 19.22 80.32 -12.94 19.43 2 0 1000.00 -999 ? >TYR.C 39 84.21 -17.27 24.29 86.93 -17.51 23.89 85.57 -17.39 24.09 3 0 1000.00 -999 ? >SER~C 40 79.05 -19.38 24.36 79.81 -21.68 24.10 79.43 -20.53 24.23 2 0 1000.00 -999 ? >LEU~C 41 77.03 -20.12 28.71 75.92 -18.42 29.54 76.48 -19.27 29.12 3 0 1000.00 -999 ? >ALA~C 42 79.61 -23.50 27.49 79.05 -24.57 26.52 79.33 -24.03 27.01 2 0 1000.00 -999 ? >GLU~C 43 82.57 -22.45 23.47 82.43 -21.42 21.63 82.50 -21.94 22.55 2 0 1000.00 -999 ? >ILE~C 44 82.70 -18.83 29.32 82.39 -17.49 29.52 82.55 -18.16 29.42 3 0 1000.00 -999 ? >ALA~C 45 82.91 -22.68 31.40 81.56 -23.37 31.66 82.23 -23.03 31.53 2 0 1000.00 -999 ? >ASP~C 46 85.06 -25.59 28.10 83.33 -26.88 27.74 84.20 -26.24 27.92 2 0 1000.00 -999 ? >GLU~C 47 88.13 -21.43 27.14 90.06 -22.12 26.53 89.09 -21.78 26.83 2 0 1000.00 -999 ? >PHE~C 48 87.63 -19.17 33.17 88.64 -16.75 32.36 88.14 -17.96 32.76 3 0 1000.00 -999 ? >GLY~C 49 87.09 -25.17 34.42 86.62 -24.53 34.52 86.85 -24.85 34.47 1 0 1000.00 -999 ? >VAL.C 50 83.73 -24.35 35.96 84.07 -22.23 36.14 83.90 -23.29 36.05 3 0 1000.00 -999 ? >SER~C 51 80.06 -25.17 35.47 78.46 -24.40 37.17 79.26 -24.78 36.32 2 0 1000.00 -999 ? >ARG~C 52 76.36 -25.61 29.98 76.28 -27.08 27.27 76.32 -26.34 28.63 2 0 1000.00 -999 ? >GLN~C 53 73.81 -22.76 37.63 73.09 -23.92 39.32 73.45 -23.34 38.48 2 0 1000.00 -999 ? >ALA~C 54 78.34 -20.76 37.41 79.61 -21.36 37.89 78.98 -21.06 37.65 2 0 1000.00 -999 ? >VAL~C 55 79.15 -18.73 34.34 80.40 -19.00 32.57 79.78 -18.86 33.46 3 0 1000.00 -999 ? >TYR~C 56 73.00 -18.46 33.55 70.43 -17.53 33.18 71.72 -17.99 33.36 3 0 1000.00 -999 ? >ASP~C 57 74.95 -17.44 38.62 73.46 -19.00 38.58 74.21 -18.22 38.60 2 0 1000.00 -999 ? >ASN~C 58 79.61 -15.19 36.95 81.12 -13.66 36.79 80.37 -14.43 36.87 2 0 1000.00 -999 ? >ILE~C 59 77.09 -13.42 32.53 77.46 -13.51 31.19 77.27 -13.46 31.86 3 0 1000.00 -999 ? >LYS~C 60 73.70 -12.04 35.35 69.42 -13.31 32.95 71.56 -12.68 34.15 2 0 1000.00 -999 ? >ARG~C 61 77.13 -12.75 41.35 77.93 -15.61 40.54 77.53 -14.18 40.95 2 0 1000.00 -999 ? >THR~C 62 77.42 -8.27 36.29 79.43 -8.16 35.44 78.42 -8.22 35.86 2 0 1000.00 -999 ? >GLU~C 63 74.20 -8.66 32.02 72.86 -9.83 30.80 73.53 -9.24 31.41 2 0 1000.00 -999 ? >LYS~C 64 72.78 -6.02 37.36 70.02 -7.01 43.05 71.40 -6.51 40.21 2 0 1000.00 -999 ? >ILE~C 65 77.25 -4.85 38.71 78.26 -5.32 39.42 77.76 -5.08 39.07 3 0 1000.00 -999 ? >LEU~C 66 76.32 -3.27 33.63 78.32 -3.79 32.85 77.32 -3.53 33.24 3 0 1000.00 -999 ? >GLU~C 67 69.96 -1.76 35.47 69.38 -0.46 33.87 69.67 -1.11 34.67 2 0 1000.00 -999 ? >THR~C 68 73.19 0.01 38.67 73.24 -0.80 40.65 73.22 -0.40 39.66 2 0 1000.00 -999 ? >TYR~C 69 78.43 0.75 37.53 80.26 -0.42 39.22 79.34 0.16 38.38 3 0 1000.00 -999 ? >GLU~C 70 72.36 3.42 32.51 73.51 4.76 31.31 72.94 4.09 31.91 2 0 1000.00 -999 ? >MET~C 71 71.29 4.45 36.99 68.68 1.50 38.55 69.98 2.98 37.77 2 0 1000.00 -999 ? >LYS~C 72 74.05 6.30 38.86 75.68 2.76 44.00 74.87 4.53 41.43 2 0 1000.00 -999 ? >LEU~C 73 77.40 7.08 35.79 79.06 6.84 37.19 78.23 6.96 36.49 3 0 1000.00 -999 ? >HIS~C 74 71.99 8.89 34.29 70.52 8.52 35.75 71.26 8.71 35.02 3 0 1000.00 -999 ? >MET~C 75 76.70 7.53 30.45 80.68 6.50 31.59 78.69 7.02 31.02 2 0 1000.00 -999 ? >TYR~C 76 73.08 3.62 27.10 71.63 2.64 24.90 72.36 3.13 26.00 3 0 1000.00 -999 ? >SER~C 77 71.35 7.73 28.17 70.94 8.46 30.44 71.14 8.09 29.30 2 0 1000.00 -999 ? >ASP~C 78 74.72 11.25 28.90 74.03 12.01 30.80 74.37 11.63 29.85 2 0 1000.00 -999 ? >TYR~C 79 76.33 7.46 23.55 76.97 6.41 21.08 76.65 6.94 22.32 3 0 1000.00 -999 ? >VAL~C 80 71.86 8.67 23.25 70.28 7.20 23.42 71.07 7.93 23.33 3 0 1000.00 -999 ? >VAL~C 81 70.76 12.24 23.89 69.92 13.30 25.60 70.34 12.77 24.74 3 0 1000.00 -999 ? >ARG~C 82 77.36 14.12 24.55 77.97 12.86 27.25 77.66 13.49 25.90 2 0 1000.00 -999 ? >SER~C 83 73.68 11.84 19.32 73.53 9.51 19.76 73.61 10.67 19.54 2 0 1000.00 -999 ? >GLU~C 84 68.36 11.23 19.66 66.77 10.74 21.02 67.57 10.98 20.34 2 0 1000.00 -999 ? >ILE~C 85 71.69 17.15 20.68 71.69 18.00 21.80 71.69 17.57 21.24 3 0 1000.00 -999 ? >PHE~C 86 76.17 15.58 18.26 77.74 16.28 20.47 76.96 15.93 19.36 3 0 1000.00 -999 ? >ASP~C 87 70.75 13.45 14.43 71.92 11.57 14.63 71.33 12.51 14.53 2 0 1000.00 -999 ? >ASP~C 88 68.87 18.25 16.26 67.14 17.14 16.90 68.00 17.70 16.58 2 0 1000.00 -999 ? >MET~C 89 72.37 20.02 14.34 74.68 20.63 17.84 73.52 20.32 16.09 2 0 1000.00 -999 ? >ILE~C 90 73.90 16.93 10.98 74.86 16.06 10.66 74.38 16.49 10.82 3 0 1000.00 -999 ? >ALA~C 91 69.85 18.62 9.72 68.54 17.94 10.23 69.19 18.28 9.98 2 0 1000.00 -999 ? >HIS~C 92 69.52 24.16 12.37 68.81 26.12 12.61 69.17 25.14 12.49 3 0 1000.00 -999 ? >TYR~C 93 74.10 24.26 11.16 73.70 25.86 13.39 73.90 25.06 12.28 3 0 1000.00 -999 ? >PRO.C 94 70.98 21.67 5.54 72.99 21.25 6.47 71.98 21.46 6.01 3 0 1000.00 -999 ? >HIS.C 95 74.78 22.60 2.13 73.55 21.50 0.83 74.16 22.05 1.48 3 0 1000.00 -999 ? >ASP~C 96 77.61 24.42 8.42 78.86 25.93 9.32 78.24 25.18 8.87 2 0 1000.00 -999 ? >GLU~C 97 82.07 22.18 4.19 83.51 22.58 2.65 82.79 22.38 3.42 2 0 1000.00 -999 ? >TYR~C 98 83.37 25.54 11.52 84.10 26.22 14.11 83.74 25.88 12.81 3 0 1000.00 -999 ? >LEU~C 99 78.39 22.97 11.78 76.71 21.94 12.79 77.55 22.45 12.28 3 0 1000.00 -999 ? >GLN~C 100 78.58 18.78 8.18 78.31 18.60 6.00 78.44 18.69 7.09 2 0 1000.00 -999 ? >GLU~C 101 86.22 19.45 11.62 87.27 17.66 11.15 86.75 18.55 11.39 2 0 1000.00 -999 ? >LYS~C 102 82.96 19.82 14.86 86.25 23.41 15.11 84.60 21.62 14.99 2 0 1000.00 -999 ? >ILE~C 103 78.89 17.29 14.40 77.57 17.39 14.33 78.23 17.34 14.37 3 0 1000.00 -999 ? >SER~C 104 82.50 14.67 13.87 84.20 13.80 12.48 83.35 14.23 13.17 2 0 1000.00 -999 ? >ILE~C 105 85.76 16.94 16.60 86.83 17.85 16.57 86.30 17.39 16.59 3 0 1000.00 -999 ? >LEU~C 106 81.25 16.42 19.40 81.32 18.43 20.29 81.28 17.42 19.84 3 0 1000.00 -999 ? >THR~C 107 81.07 12.20 18.03 79.85 11.60 16.35 80.46 11.90 17.19 2 0 1000.00 -999 ? >SER~C 108 84.47 10.61 18.26 86.78 11.16 17.79 85.62 10.88 18.02 2 0 1000.00 -999 ? >ILE~C 109 85.03 13.15 22.38 85.58 14.30 23.07 85.31 13.73 22.73 3 0 1000.00 -999 ? >ASP~C 110 80.41 10.70 21.98 79.79 12.30 23.20 80.10 11.50 22.59 2 0 1000.00 -999 ? >ASN~C 111 82.59 6.72 19.06 80.63 6.95 18.21 81.61 6.84 18.64 2 0 1000.00 -999 ? >ARG~C 112 85.68 5.60 25.98 84.69 5.20 28.96 85.19 5.40 27.47 2 0 1000.00 -999 ?