REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 20-JAN-09 3FXD COMPND PROTEIN ICMQ; COMPND 3 CHAIN: A, C; COMPND 4 FRAGMENT: UNP RESIDUES 1-57; COMPND 5 ENGINEERED: YES; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: PROTEIN ICMR; COMPND 8 CHAIN: B, D; COMPND 9 FRAGMENT: UNP RESIDUES 23-95; COMPND 10 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA; SOURCE 3 ORGANISM_TAXID: 400673; SOURCE 4 STRAIN: CORBY; SOURCE 5 GENE: ICMQ, LPC_2899; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: XL-1 BLUE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21B; SOURCE 11 MOL_ID: 2; SOURCE 12 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA SUBSP. PNEUMOPHILA STR. SOURCE 13 PHILADELPHIA 1; SOURCE 14 ORGANISM_TAXID: 272624; SOURCE 15 STRAIN: PHILADELPHIA-1 / DSM 7513; SOURCE 16 ATCC: 33152; SOURCE 17 GENE: ICMR, LPG0443; SOURCE 18 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 19 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 20 EXPRESSION_SYSTEM_STRAIN: XL-1 BLUE; SOURCE 21 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 22 EXPRESSION_SYSTEM_PLASMID: PET21B AUTHOR S.RAYCHAUDHURY,C.W.AKEY,J.F.HEAD >GLN.A 4 52.54 50.15 54.01 54.65 50.17 53.66 53.59 50.16 53.83 2 0 1000.00 -999 ? >LEU.A 5 47.60 52.67 54.67 46.94 50.99 53.49 47.27 51.83 54.08 3 0 1000.00 -999 ? >SER~A 6 48.04 57.18 54.47 47.51 58.18 52.32 47.78 57.68 53.39 2 0 1000.00 -999 ? >ASP~A 7 44.71 60.02 56.53 45.07 59.67 58.59 44.89 59.84 57.56 2 0 1000.00 -999 ? >GLU~A 8 44.31 60.81 49.84 45.74 61.75 48.58 45.03 61.28 49.21 2 0 1000.00 -999 ? >GLN~A 9 46.67 55.67 50.09 48.42 54.45 50.02 47.54 55.06 50.06 2 0 1000.00 -999 ? >LYS~A 10 42.41 54.47 54.00 46.14 54.40 59.16 44.28 54.43 56.58 2 0 1000.00 -999 ? >GLU~A 11 38.53 59.29 53.71 38.81 61.28 54.40 38.67 60.28 54.05 2 0 1000.00 -999 ? >THR~A 12 39.35 56.10 49.72 40.82 56.00 48.13 40.08 56.05 48.92 2 0 1000.00 -999 ? >ILE~A 13 40.56 51.50 50.72 41.57 50.46 50.56 41.06 50.98 50.64 3 0 1000.00 -999 ? >LEU~A 14 36.79 53.22 54.21 35.61 52.88 55.99 36.20 53.05 55.10 3 0 1000.00 -999 ? >LYS~A 15 34.23 54.32 50.72 30.91 57.86 48.72 32.57 56.09 49.72 2 0 1000.00 -999 ? >ALA~A 16 34.87 52.01 47.77 36.24 51.63 47.22 35.56 51.82 47.49 2 0 1000.00 -999 ? >LEU~A 17 34.69 48.62 51.25 36.23 47.11 51.42 35.46 47.87 51.33 3 0 1000.00 -999 ? >ASN~A 18 30.89 52.03 52.43 31.79 51.70 54.32 31.34 51.87 53.37 2 0 1000.00 -999 ? >ASP~A 19 30.58 52.81 47.12 29.52 53.28 45.35 30.05 53.04 46.24 2 0 1000.00 -999 ? >ALA~A 20 29.94 48.42 46.74 31.24 47.62 46.62 30.59 48.02 46.68 2 0 1000.00 -999 ? >ILE~A 21 28.54 47.19 51.24 28.90 46.76 52.51 28.72 46.97 51.87 3 0 1000.00 -999 ? >GLU~A 22 24.54 52.12 49.22 25.18 54.13 49.01 24.86 53.12 49.12 2 0 1000.00 -999 ? >LYS~A 23 24.88 49.54 45.54 29.17 51.92 42.76 27.02 50.73 44.15 2 0 1000.00 -999 ? >GLY~A 24 25.51 45.85 44.88 24.85 46.19 45.22 25.18 46.02 45.05 1 0 1000.00 -999 ? >PRO.A 25 24.06 42.39 42.66 23.28 43.75 44.24 23.67 43.07 43.45 3 0 1000.00 -999 ? >TRP.A 26 25.81 44.13 48.27 27.71 42.00 45.55 26.76 43.07 46.91 3 0 1000.00 -999 ? >ASP.A 27 18.61 42.41 48.80 19.32 43.43 50.50 18.97 42.92 49.65 2 0 1000.00 -999 ? >LYS.A 28 18.59 39.81 44.94 18.33 44.54 43.34 18.46 42.18 44.14 2 0 1000.00 -999 ? >SER~A 29 19.15 36.18 45.99 21.07 35.69 44.56 20.11 35.94 45.28 2 0 1000.00 -999 ? >ASN~A 30 19.84 32.44 48.99 17.90 32.51 49.87 18.87 32.47 49.43 2 0 1000.00 -999 ? >PHE~A 31 25.14 32.95 44.83 27.75 33.15 43.82 26.44 33.05 44.32 3 0 1000.00 -999 ? >LEU~A 32 23.49 38.03 45.45 24.19 37.88 43.39 23.84 37.96 44.42 3 0 1000.00 -999 ? >ARG~A 33 21.18 37.04 53.12 20.07 34.27 52.35 20.62 35.65 52.73 2 0 1000.00 -999 ? >VAL~A 34 26.44 35.44 51.00 26.72 33.28 51.13 26.58 34.36 51.06 3 0 1000.00 -999 ? >ILE~A 35 28.61 37.61 47.16 29.85 36.99 46.64 29.23 37.30 46.90 3 0 1000.00 -999 ? >GLY~A 36 27.55 40.71 50.15 27.82 40.03 50.56 27.68 40.37 50.36 1 0 1000.00 -999 ? >LYS~A 37 28.16 39.40 53.67 23.72 38.02 56.36 25.94 38.71 55.01 2 0 1000.00 -999 ? >LYS~A 38 31.77 38.55 52.76 36.54 36.63 53.92 34.16 37.59 53.34 2 0 1000.00 -999 ? >LEU~A 39 31.25 42.76 50.44 31.89 43.15 48.43 31.57 42.95 49.44 3 0 1000.00 -999 ? >ILE~A 40 29.49 43.01 55.47 28.24 43.39 56.02 28.86 43.20 55.75 3 0 1000.00 -999 ? >ALA~A 41 33.36 41.08 56.68 33.41 39.57 56.60 33.39 40.32 56.64 2 0 1000.00 -999 ? >ILE~A 42 36.20 42.41 52.90 36.88 41.97 51.68 36.54 42.19 52.29 3 0 1000.00 -999 ? >ARG~A 43 33.19 48.48 56.46 30.19 47.89 56.81 31.69 48.18 56.64 2 0 1000.00 -999 ? >ASP~A 44 33.77 44.29 59.62 31.75 44.89 59.50 32.76 44.59 59.56 2 0 1000.00 -999 ? >ARG~A 45 40.78 42.01 59.13 43.45 41.23 60.41 42.12 41.62 59.77 2 0 1000.00 -999 ? >PHE~A 46 40.07 48.51 55.51 41.59 50.66 54.56 40.83 49.58 55.04 3 0 1000.00 -999 ? >LEU~A 47 36.47 49.17 60.21 35.08 50.60 59.39 35.78 49.88 59.80 3 0 1000.00 -999 ? >LYS~A 48 39.37 47.07 62.78 38.53 41.77 65.37 38.95 44.42 64.07 2 0 1000.00 -999 ? >ARG~A 49 44.61 45.39 58.78 46.49 43.23 59.88 45.55 44.31 59.33 2 0 1000.00 -999 ? >ILE~A 50 42.01 52.10 59.49 41.14 52.10 58.34 41.57 52.10 58.92 3 0 1000.00 -999 ? >GLY~A 51 41.01 51.69 64.03 41.75 51.30 63.94 41.38 51.50 63.99 1 0 1000.00 -999 ? >ALA~A 52 43.91 50.03 65.85 44.58 48.73 65.40 44.24 49.38 65.62 2 0 1000.00 -999 ? >VAL.B 29 45.74 43.58 65.05 45.33 42.20 63.42 45.53 42.89 64.23 3 0 1000.00 -999 ? >THR.B 30 48.11 46.19 63.61 49.89 45.11 63.02 49.00 45.65 63.31 2 0 1000.00 -999 ? >ASP.B 31 47.96 50.44 61.30 46.93 51.89 60.13 47.44 51.17 60.71 2 0 1000.00 -999 ? >ALA.B 32 46.59 48.48 57.57 45.31 48.93 56.87 45.95 48.71 57.22 2 0 1000.00 -999 ? >THR~B 33 49.44 48.22 55.06 50.73 47.02 56.30 50.08 47.62 55.68 2 0 1000.00 -999 ? >LEU~B 34 51.10 47.97 50.48 51.18 49.85 49.41 51.14 48.91 49.94 3 0 1000.00 -999 ? >GLY~B 35 50.46 43.88 52.07 49.84 44.40 52.33 50.15 44.14 52.20 1 0 1000.00 -999 ? >SER~B 36 47.36 44.05 54.25 45.99 44.92 56.06 46.67 44.49 55.16 2 0 1000.00 -999 ? >VAL~B 37 45.25 45.64 51.53 44.99 47.64 50.76 45.12 46.64 51.15 3 0 1000.00 -999 ? >TYR~B 38 47.72 41.60 47.50 47.36 39.37 45.86 47.54 40.49 46.68 3 0 1000.00 -999 ? >SER~B 39 45.86 40.01 51.25 46.92 40.32 53.41 46.39 40.16 52.33 2 0 1000.00 -999 ? >GLU~B 40 43.88 40.75 55.33 44.16 41.40 57.33 44.02 41.07 56.33 2 0 1000.00 -999 ? >ILE~B 41 41.03 44.65 50.53 40.54 45.97 50.88 40.78 45.31 50.71 3 0 1000.00 -999 ? >ILE~B 42 43.46 43.30 46.37 44.16 44.18 45.43 43.81 43.74 45.90 3 0 1000.00 -999 ? >SER~B 43 42.69 38.99 47.10 43.84 36.90 47.59 43.27 37.94 47.35 2 0 1000.00 -999 ? >PRO~B 44 40.53 38.62 50.85 40.03 38.43 48.68 40.28 38.52 49.77 3 0 1000.00 -999 ? >VAL~B 45 37.44 40.40 46.44 37.04 42.54 46.18 37.24 41.47 46.31 3 0 1000.00 -999 ? >LYS~B 46 39.04 38.46 43.57 42.71 34.72 44.40 40.87 36.59 43.98 2 0 1000.00 -999 ? >ASP~B 47 38.02 34.78 46.62 40.07 34.30 46.91 39.04 34.54 46.76 2 0 1000.00 -999 ? >CYH~B 48 34.22 36.80 45.26 33.95 38.03 47.75 34.08 37.41 46.51 2 0 1000.00 -999 ? >ILE~B 49 35.52 38.65 40.92 35.95 39.83 40.28 35.74 39.24 40.60 3 0 1000.00 -999 ? >LEU~B 50 36.90 33.51 41.06 38.79 33.89 40.07 37.84 33.70 40.57 3 0 1000.00 -999 ? >THR~B 51 32.83 32.66 42.71 32.51 32.19 44.79 32.67 32.42 43.75 2 0 1000.00 -999 ? >VAL~B 52 30.19 34.89 41.05 29.40 36.88 41.45 29.79 35.88 41.25 3 0 1000.00 -999 ? >ALA~B 53 31.62 34.17 37.60 33.07 34.38 37.17 32.35 34.28 37.38 2 0 1000.00 -999 ? >LYS~B 54 31.30 30.48 38.43 34.38 27.01 37.29 32.83 28.74 37.86 2 0 1000.00 -999 ? >ALA~B 55 27.66 31.05 39.39 27.17 32.06 40.41 27.42 31.56 39.90 2 0 1000.00 -999 ? >VAL~B 56 27.13 32.78 36.04 27.57 34.75 35.15 27.35 33.77 35.60 3 0 1000.00 -999 ? >SER~B 57 28.45 29.72 34.19 30.08 28.46 35.48 29.27 29.09 34.83 2 0 1000.00 -999 ? >PHE~B 58 26.86 26.81 38.19 29.03 25.82 39.63 27.95 26.32 38.91 3 0 1000.00 -999 ? >ASN~B 59 21.56 28.82 36.38 21.10 26.78 35.95 21.33 27.80 36.16 2 0 1000.00 -999 ? >PRO.B 60 20.19 32.03 34.95 22.27 31.49 34.23 21.23 31.76 34.59 3 0 1000.00 -999 ? >GLY.B 61 20.92 34.49 31.91 20.62 34.31 32.74 20.77 34.40 32.32 1 0 1000.00 -999 ? >GLY~B 62 20.24 36.44 35.08 20.90 36.67 34.58 20.57 36.55 34.83 1 0 1000.00 -999 ? >LYS~B 63 20.94 40.16 35.41 19.15 44.77 36.79 20.05 42.47 36.10 2 0 1000.00 -999 ? >ASP~B 64 20.96 39.24 40.14 18.94 39.87 40.08 19.95 39.56 40.11 2 0 1000.00 -999 ? >ASN~B 65 25.17 36.43 38.60 24.10 35.06 39.85 24.63 35.75 39.23 2 0 1000.00 -999 ? >THR~B 66 26.26 39.95 36.04 25.75 40.21 33.95 26.00 40.08 34.99 2 0 1000.00 -999 ? >ASP~B 67 24.44 43.69 38.51 23.17 44.40 36.95 23.80 44.05 37.73 2 0 1000.00 -999 ? >ALA~B 68 27.68 41.67 40.93 27.35 40.35 41.62 27.52 41.01 41.28 2 0 1000.00 -999 ? >VAL~B 69 30.65 40.94 38.63 31.19 39.53 37.04 30.92 40.24 37.83 3 0 1000.00 -999 ? >GLU~B 70 29.21 44.47 35.38 27.62 45.31 34.26 28.42 44.89 34.82 2 0 1000.00 -999 ? >VAL~B 71 30.26 46.03 40.96 28.63 46.43 42.35 29.44 46.23 41.66 3 0 1000.00 -999 ? >LEU~B 72 32.88 42.27 42.55 31.87 41.26 44.18 32.38 41.76 43.37 3 0 1000.00 -999 ? >THR~B 73 35.30 44.51 39.46 35.48 43.87 37.40 35.39 44.19 38.43 2 0 1000.00 -999 ? >GLU~B 74 32.89 48.67 38.50 31.23 49.89 38.01 32.06 49.28 38.26 2 0 1000.00 -999 ? >LEU~B 75 34.78 46.88 44.65 35.09 46.79 46.80 34.94 46.83 45.73 3 0 1000.00 -999 ? >ASN~B 76 39.05 44.57 42.71 39.89 43.24 44.16 39.47 43.90 43.44 2 0 1000.00 -999 ? >THR~B 77 39.94 48.38 40.49 39.51 48.45 38.38 39.73 48.42 39.44 2 0 1000.00 -999 ? >LYS~B 78 39.25 51.33 42.83 33.41 53.85 43.01 36.33 52.59 42.92 2 0 1000.00 -999 ? >VAL~B 79 41.10 49.70 45.71 40.44 48.43 47.35 40.77 49.07 46.53 3 0 1000.00 -999 ? >GLU~B 80 43.68 46.20 42.45 42.80 44.96 40.96 43.24 45.58 41.71 2 0 1000.00 -999 ? >ARG~B 81 42.35 55.15 40.62 43.48 58.01 40.67 42.92 56.58 40.64 2 0 1000.00 -999 ? >ALA~B 82 44.28 53.56 45.83 43.15 53.38 46.84 43.72 53.47 46.34 2 0 1000.00 -999 ? >ALA~B 83 46.89 51.02 46.87 46.70 49.51 46.84 46.80 50.26 46.86 2 0 1000.00 -999 ? >LEU.B 84 48.73 52.09 42.53 49.22 50.28 41.45 48.97 51.18 41.99 3 0 1000.00 -999 ? >ASN.B 85 50.10 56.19 45.85 50.20 57.76 47.27 50.15 56.97 46.56 2 0 1000.00 -999 ? >GLN.B 86 47.60 59.19 40.90 45.72 59.86 41.64 46.66 59.52 41.27 2 0 1000.00 -999 ? >GLN.C 4 57.71 54.76 39.98 58.23 55.60 41.87 57.97 55.18 40.92 2 0 1000.00 -999 ? >LEU.C 5 58.52 48.68 37.71 56.37 48.61 37.71 57.45 48.65 37.71 3 0 1000.00 -999 ? >SER~C 6 62.19 46.70 39.60 61.51 44.91 41.08 61.85 45.80 40.34 2 0 1000.00 -999 ? >ASP~C 7 64.90 43.76 36.86 66.11 45.32 36.07 65.51 44.54 36.47 2 0 1000.00 -999 ? >GLU~C 8 62.84 42.11 41.33 64.80 42.58 40.64 63.82 42.34 40.98 2 0 1000.00 -999 ? >GLN~C 9 58.24 44.61 41.25 57.95 46.55 42.04 58.10 45.58 41.64 2 0 1000.00 -999 ? >LYS~C 10 58.68 43.93 35.34 62.53 48.77 33.80 60.60 46.35 34.57 2 0 1000.00 -999 ? >GLU~C 11 60.33 37.92 35.20 60.36 37.30 33.18 60.34 37.61 34.19 2 0 1000.00 -999 ? >THR~C 12 56.29 39.15 36.93 56.02 38.93 39.05 56.15 39.04 37.99 2 0 1000.00 -999 ? >ILE~C 13 54.05 43.11 35.25 53.47 44.43 35.59 53.76 43.77 35.42 3 0 1000.00 -999 ? >LEU~C 14 56.58 40.67 31.22 57.03 40.54 29.11 56.81 40.61 30.16 3 0 1000.00 -999 ? >LYS~C 15 54.73 36.92 32.76 56.36 32.02 33.76 55.55 34.47 33.26 2 0 1000.00 -999 ? >ALA~C 16 51.19 37.53 34.03 50.79 38.54 35.12 50.99 38.04 34.58 2 0 1000.00 -999 ? >LEU~C 17 50.85 40.49 30.20 50.31 42.58 30.54 50.58 41.53 30.37 3 0 1000.00 -999 ? >ASN~C 18 53.25 36.12 28.50 54.36 37.56 27.38 53.80 36.84 27.94 2 0 1000.00 -999 ? >ASP~C 19 50.33 33.44 32.20 52.27 32.65 32.59 51.30 33.04 32.39 2 0 1000.00 -999 ? >ALA~C 20 46.69 35.44 30.42 46.36 36.85 30.86 46.52 36.14 30.64 2 0 1000.00 -999 ? >ILE~C 21 48.24 36.42 25.92 48.75 37.41 25.05 48.50 36.92 25.48 3 0 1000.00 -999 ? >GLU~C 22 49.69 29.97 26.80 51.63 29.38 27.39 50.66 29.68 27.09 2 0 1000.00 -999 ? >LYS~C 23 45.46 30.42 28.54 46.45 33.12 33.01 45.96 31.77 30.77 2 0 1000.00 -999 ? >GLY~C 24 42.61 32.82 27.77 42.90 32.23 27.29 42.75 32.52 27.53 1 0 1000.00 -999 ? >PRO.C 25 38.26 32.69 26.99 40.14 32.03 25.98 39.20 32.36 26.49 3 0 1000.00 -999 ? >TRP.C 26 43.60 35.23 25.00 40.79 36.74 27.31 42.20 35.99 26.16 3 0 1000.00 -999 ? >ASP.C 27 41.26 31.12 19.64 42.55 32.01 18.23 41.91 31.56 18.93 2 0 1000.00 -999 ? >LYS.C 28 36.72 30.69 21.12 38.03 25.79 23.18 37.37 28.24 22.15 2 0 1000.00 -999 ? >SER~C 29 34.63 33.32 19.33 33.81 34.67 21.18 34.22 33.99 20.25 2 0 1000.00 -999 ? >ASN~C 30 33.85 36.84 16.09 33.75 35.43 14.50 33.80 36.13 15.30 2 0 1000.00 -999 ? >PHE~C 31 32.69 39.28 22.31 32.66 40.85 24.63 32.68 40.07 23.47 3 0 1000.00 -999 ? >LEU~C 32 36.54 35.47 23.03 35.50 34.96 24.87 36.02 35.21 23.95 3 0 1000.00 -999 ? >ARG~C 33 40.32 35.15 17.52 38.07 33.94 15.80 39.20 34.55 16.66 2 0 1000.00 -999 ? >VAL~C 34 38.46 41.05 19.89 36.90 42.47 19.32 37.68 41.76 19.60 3 0 1000.00 -999 ? >ILE~C 35 38.40 40.15 24.72 37.83 41.24 25.47 38.11 40.70 25.10 3 0 1000.00 -999 ? >GLY~C 36 42.23 38.85 22.95 42.05 39.60 22.68 42.14 39.22 22.82 1 0 1000.00 -999 ? >LYS~C 37 43.70 41.39 20.56 43.03 37.27 19.22 43.37 39.33 19.89 2 0 1000.00 -999 ? >LYS~C 38 43.10 44.14 23.13 41.22 48.08 26.36 42.16 46.11 24.74 2 0 1000.00 -999 ? >LEU~C 39 44.58 40.70 26.21 45.15 39.82 28.10 44.87 40.26 27.16 3 0 1000.00 -999 ? >ILE~C 40 47.75 40.91 21.91 48.25 39.88 20.96 48.00 40.39 21.43 3 0 1000.00 -999 ? >ALA~C 41 47.97 45.33 22.58 46.81 46.18 22.06 47.39 45.76 22.32 2 0 1000.00 -999 ? >ILE~C 42 47.17 45.45 27.41 46.22 45.69 28.47 46.69 45.57 27.94 3 0 1000.00 -999 ? >ARG~C 43 53.37 41.33 25.63 52.52 39.44 23.35 52.94 40.39 24.49 2 0 1000.00 -999 ? >ASP~C 44 52.37 45.14 22.30 52.42 43.26 21.32 52.39 44.20 21.81 2 0 1000.00 -999 ? >ARG~C 45 50.29 51.41 26.67 47.50 52.43 25.94 48.90 51.92 26.31 2 0 1000.00 -999 ? >PHE~C 46 54.38 46.04 30.61 55.91 45.74 32.93 55.14 45.89 31.77 3 0 1000.00 -999 ? >LEU~C 47 56.94 44.80 25.36 57.24 42.67 25.47 57.09 43.73 25.42 3 0 1000.00 -999 ? >LYS~C 48 57.72 49.16 24.98 54.12 49.46 19.82 55.92 49.31 22.40 2 0 1000.00 -999 ? >ARG~C 49 54.73 52.62 28.55 54.79 55.37 29.90 54.76 53.99 29.23 2 0 1000.00 -999 ? >ILE~C 50 59.96 47.24 30.24 59.23 46.02 30.41 59.60 46.63 30.33 3 0 1000.00 -999 ? >GLY.C 51 62.30 49.44 26.64 61.80 48.90 26.51 62.05 49.17 26.58 1 0 1000.00 -999 ? >ALA.C 52 61.43 46.74 24.08 60.13 45.94 24.03 60.78 46.34 24.05 2 0 1000.00 -999 ? >ALA.C 53 61.65 49.32 21.29 60.33 49.78 20.71 60.99 49.55 21.00 2 0 1000.00 -999 ? >THR.D 30 59.30 56.46 29.49 59.36 56.58 27.33 59.33 56.52 28.41 2 0 1000.00 -999 ? >ASP.D 31 61.29 53.28 32.56 61.58 51.27 33.17 61.43 52.27 32.86 2 0 1000.00 -999 ? >ALA.D 32 57.11 51.73 33.43 56.87 50.22 33.44 56.99 50.98 33.43 2 0 1000.00 -999 ? >THR~D 33 55.92 53.06 36.79 56.10 55.12 36.15 56.01 54.09 36.47 2 0 1000.00 -999 ? >LEU~D 34 53.24 52.71 40.81 54.18 51.57 42.38 53.71 52.14 41.60 3 0 1000.00 -999 ? >GLY~D 35 51.28 54.92 37.52 51.61 54.26 37.19 51.44 54.59 37.36 1 0 1000.00 -999 ? >SER~D 36 51.70 53.42 34.04 53.90 52.40 33.93 52.80 52.91 33.99 2 0 1000.00 -999 ? >VAL~D 37 50.73 50.05 35.50 51.65 48.60 36.81 51.19 49.33 36.16 3 0 1000.00 -999 ? >TYR~D 38 45.56 52.67 37.86 42.78 52.99 37.83 44.17 52.83 37.84 3 0 1000.00 -999 ? >SER~D 39 46.57 53.54 33.55 48.48 54.98 33.10 47.52 54.26 33.33 2 0 1000.00 -999 ? >GLU~D 40 49.52 52.98 29.98 51.46 53.54 29.35 50.49 53.26 29.66 2 0 1000.00 -999 ? >ILE~D 41 48.44 47.03 33.10 49.50 46.00 33.10 48.97 46.51 33.10 3 0 1000.00 -999 ? >ILE~D 42 45.14 48.29 36.76 45.15 47.14 37.73 45.15 47.71 37.24 3 0 1000.00 -999 ? >SER~D 43 42.37 50.14 34.04 41.45 52.37 33.69 41.91 51.26 33.86 2 0 1000.00 -999 ? >PRO~D 44 44.31 50.11 30.18 42.55 49.08 31.08 43.43 49.60 30.63 3 0 1000.00 -999 ? >VAL~D 45 42.03 45.21 31.63 43.34 43.61 32.29 42.69 44.41 31.96 3 0 1000.00 -999 ? >LYS~D 46 39.14 46.33 33.85 37.34 51.30 33.99 38.24 48.81 33.92 2 0 1000.00 -999 ? >ASP~D 47 38.13 48.81 29.77 38.27 50.73 30.68 38.20 49.77 30.23 2 0 1000.00 -999 ? >CYH~D 48 37.95 44.36 29.01 40.39 44.36 27.62 39.17 44.36 28.32 2 0 1000.00 -999 ? >ILE~D 49 36.83 42.67 33.47 37.40 42.11 34.62 37.11 42.39 34.05 3 0 1000.00 -999 ? >LEU~D 50 33.30 46.44 32.33 33.15 47.13 34.37 33.23 46.79 33.35 3 0 1000.00 -999 ? >THR~D 51 32.99 44.65 28.19 34.01 45.49 26.49 33.50 45.07 27.34 2 0 1000.00 -999 ? >VAL~D 52 32.87 40.86 28.49 34.31 39.21 28.46 33.59 40.03 28.47 3 0 1000.00 -999 ? >ALA~D 53 30.51 41.08 31.48 30.88 41.63 32.86 30.70 41.35 32.17 2 0 1000.00 -999 ? >LYS~D 54 28.25 43.70 29.85 29.71 49.45 32.14 28.98 46.58 31.00 2 0 1000.00 -999 ? >ALA~D 55 28.10 41.88 26.51 29.25 41.11 25.84 28.67 41.50 26.17 2 0 1000.00 -999 ? >VAL~D 56 24.92 40.05 25.51 23.27 40.30 24.09 24.09 40.17 24.80 3 0 1000.00 -999 ? >SER~D 57 26.92 36.82 25.16 29.21 37.47 24.64 28.06 37.14 24.90 2 0 1000.00 -999 ? >PHE~D 58 28.87 37.87 30.94 30.13 37.24 33.36 29.50 37.55 32.15 3 0 1000.00 -999 ? >ASN~D 59 22.83 37.33 29.07 21.00 37.11 30.15 21.92 37.22 29.61 2 0 1000.00 -999 ? >PRO.D 60 23.46 33.92 26.36 23.77 33.74 28.56 23.61 33.83 27.46 3 0 1000.00 -999 ? >GLY.D 61 26.60 32.24 30.83 26.57 32.02 30.07 26.58 32.13 30.45 1 0 1000.00 -999 ? >GLY~D 62 28.70 30.33 28.32 28.95 30.77 28.99 28.83 30.55 28.65 1 0 1000.00 -999 ? >LYS~D 63 31.91 28.78 29.70 36.53 25.92 30.17 34.22 27.35 29.93 2 0 1000.00 -999 ? >ASP~D 64 34.03 30.75 25.81 34.30 28.85 24.89 34.17 29.80 25.35 2 0 1000.00 -999 ? >ASN~D 65 31.53 34.65 28.09 31.21 34.60 25.98 31.37 34.63 27.03 2 0 1000.00 -999 ? >THR~D 66 32.97 33.26 32.17 31.40 31.82 32.64 32.18 32.54 32.41 2 0 1000.00 -999 ? >ASP~D 67 36.90 30.81 30.63 36.57 28.84 31.27 36.74 29.83 30.95 2 0 1000.00 -999 ? >ALA~D 68 37.60 35.13 30.09 36.97 35.80 28.87 37.28 35.47 29.48 2 0 1000.00 -999 ? >VAL~D 69 36.35 37.03 33.13 34.42 37.80 33.85 35.38 37.41 33.49 3 0 1000.00 -999 ? >GLU~D 70 36.46 32.87 35.82 35.99 30.80 35.77 36.23 31.83 35.79 2 0 1000.00 -999 ? >VAL~D 71 41.45 34.89 33.40 42.25 33.88 31.64 41.85 34.38 32.52 3 0 1000.00 -999 ? >LEU~D 72 40.31 39.53 32.36 40.43 39.96 30.25 40.37 39.75 31.30 3 0 1000.00 -999 ? >THR~D 73 40.44 38.95 36.86 38.63 38.80 38.04 39.54 38.88 37.45 2 0 1000.00 -999 ? >GLU~D 74 42.81 34.26 38.01 43.42 33.71 39.96 43.11 33.98 38.99 2 0 1000.00 -999 ? >LEU~D 75 45.31 39.21 34.13 46.60 40.21 32.71 45.95 39.71 33.42 3 0 1000.00 -999 ? >ASN~D 76 43.41 42.99 37.21 43.32 44.55 35.77 43.36 43.77 36.49 2 0 1000.00 -999 ? >THR~D 77 45.13 40.67 40.66 43.75 39.51 41.81 44.44 40.09 41.24 2 0 1000.00 -999 ? >LYS~D 78 48.56 39.20 39.84 48.60 33.11 38.02 48.58 36.15 38.93 2 0 1000.00 -999 ? >VAL~D 79 49.67 42.44 38.22 49.36 43.44 36.30 49.51 42.94 37.26 3 0 1000.00 -999 ? >GLU~D 80 46.98 45.36 43.06 47.09 47.42 42.64 47.03 46.39 42.85 2 0 1000.00 -999 ? >ARG~D 81 50.54 38.28 44.70 50.61 35.78 46.49 50.58 37.03 45.60 2 0 1000.00 -999 ? >ALA~D 82 53.61 42.48 41.73 53.90 42.03 40.30 53.76 42.26 41.01 2 0 1000.00 -999 ? >ALA~D 83 53.24 46.27 41.55 52.06 47.01 40.92 52.65 46.64 41.23 2 0 1000.00 -999 ? >LEU~D 84 51.58 46.04 46.06 49.79 47.26 46.11 50.68 46.65 46.09 3 0 1000.00 -999 ? >ASN.D 85 56.97 44.76 46.40 57.97 45.94 44.95 57.47 45.35 45.68 2 0 1000.00 -999 ? >GLN.D 86 55.37 39.53 47.21 56.59 38.17 48.29 55.98 38.85 47.75 2 0 1000.00 -999 ?