REMARK SOURCE hebe.pdb HEADER BIOSYNTHETIC PROTEIN 15-DEC-08 3FJS COMPND UNCHARACTERIZED PROTEIN WITH RMLC-LIKE CUPIN FOLD; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA EUTROPHA JMP134; SOURCE 3 ORGANISM_COMMON: ALCALIGENES EUTROPHUS; SOURCE 4 ORGANISM_TAXID: 264198; SOURCE 5 GENE: REUT_B4087, YP_298287.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 38 13 HET MSE A 40 13 HET MSE B 38 13 HET MSE B 40 13 HET MSE C 38 13 HET MSE C 40 13 HET MSE D 38 8 HET MSE D 40 13 >PRO.A 4 67.91 30.90 0.01 69.54 32.42 0.33 68.72 31.66 0.17 3 0 1000.00 -999 ? >HIS.A 5 70.16 36.31 3.77 71.15 35.30 5.33 70.66 35.81 4.55 3 0 1000.00 -999 ? >LEU.A 6 64.50 38.88 1.57 62.73 37.76 1.97 63.61 38.32 1.77 3 0 1000.00 -999 ? >SER.A 7 66.68 41.43 -1.32 68.45 40.60 -2.71 67.57 41.01 -2.01 2 0 1000.00 -999 ? >SER.A 8 64.38 44.47 -1.58 63.78 46.84 -1.73 64.08 45.65 -1.66 2 0 1000.00 -999 ? >GLY.A 9 60.90 43.58 -2.87 61.33 43.05 -2.45 61.12 43.31 -2.66 1 0 1000.00 -999 ? >GLU.A 10 63.19 39.38 -3.51 64.99 38.38 -3.85 64.09 38.88 -3.68 2 0 1000.00 -999 ? >VAL^A 11 59.00 37.72 0.13 56.84 37.88 -0.37 57.92 37.80 -0.12 3 0 1000.00 -999 ? >ALA^A 12 59.45 34.94 2.73 60.59 35.06 3.76 60.02 35.00 3.24 2 0 1000.00 -999 ? >SER^A 13 56.64 32.94 4.34 54.88 31.37 4.64 55.76 32.15 4.49 2 0 1000.00 -999 ? >VAL.A 14 56.54 33.13 8.16 57.11 35.22 8.66 56.83 34.18 8.41 3 0 1000.00 -999 ? >LEU.A 15 52.88 29.99 7.35 51.15 30.60 6.23 52.02 30.30 6.79 3 0 1000.00 -999 ? >PRO.A 16 51.58 29.17 11.92 53.48 28.80 10.81 52.53 28.99 11.37 3 0 1000.00 -999 ? >LEU~A 17 57.49 25.31 11.04 59.25 26.33 10.21 58.37 25.82 10.62 3 0 1000.00 -999 ? >GLY~A 18 53.81 22.90 12.31 54.63 22.87 12.19 54.22 22.89 12.25 1 0 1000.00 -999 ? >LYS~A 19 55.06 19.31 11.89 50.71 16.33 10.41 52.89 17.82 11.15 2 0 1000.00 -999 ? >GLN~A 20 57.64 20.35 7.47 55.55 19.85 7.52 56.60 20.10 7.49 2 0 1000.00 -999 ? >LEU~A 21 58.35 23.15 14.19 58.92 24.27 16.05 58.64 23.71 15.12 3 0 1000.00 -999 ? >THR~A 22 61.77 20.31 14.62 60.67 18.84 15.83 61.22 19.58 15.22 2 0 1000.00 -999 ? >GLN~A 23 61.91 17.63 10.61 60.68 16.52 9.22 61.29 17.07 9.92 2 0 1000.00 -999 ? >THR~A 24 63.81 23.48 10.45 62.20 24.55 9.48 63.00 24.01 9.97 2 0 1000.00 -999 ? >PRO.A 25 67.95 24.87 9.63 66.40 24.98 11.27 67.18 24.92 10.45 3 0 1000.00 -999 ? >SER.A 26 66.77 29.02 12.73 66.73 29.13 15.17 66.75 29.07 13.95 2 0 1000.00 -999 ? >ALA^A 27 67.67 31.25 9.76 67.22 30.52 8.51 67.44 30.89 9.13 2 0 1000.00 -999 ? >ALA^A 28 68.04 34.89 8.78 69.35 35.67 8.65 68.69 35.28 8.72 2 0 1000.00 -999 ? >LEU^A 29 63.98 36.57 6.71 62.53 35.15 7.53 63.25 35.86 7.12 3 0 1000.00 -999 ? >PHE^A 30 66.11 40.99 5.41 64.34 42.76 6.72 65.22 41.88 6.07 3 0 1000.00 -999 ? >LYS^A 31 70.57 41.01 7.06 73.51 43.51 9.00 72.04 42.26 8.03 2 0 1000.00 -999 ? >GLU^A 32 68.98 45.85 5.90 68.57 47.78 5.26 68.77 46.81 5.58 2 0 1000.00 -999 ? >HIS.A 33 74.23 49.86 6.99 75.40 51.26 8.01 74.82 50.56 7.50 3 0 1000.00 -999 ? >ARG.A 34 69.49 52.56 8.31 69.91 54.53 5.91 69.70 53.54 7.11 2 0 1000.00 -999 ? >LEU^A 35 66.77 46.21 9.20 64.65 45.89 9.63 65.71 46.05 9.42 3 0 1000.00 -999 ? >GLU^A 36 69.61 40.14 11.33 71.50 39.63 12.22 70.55 39.88 11.78 2 0 1000.00 -999 ? >VAL^A 37 65.06 39.79 10.40 63.13 40.46 9.66 64.09 40.12 10.03 3 0 1000.00 -999 ? >MET?A 38 65.40 36.17 11.47 67.95 36.26 14.92 66.67 36.21 13.19 2 0 1000.00 -999 ? >ARG^A 39 60.71 30.99 10.82 58.03 29.78 10.17 59.37 30.39 10.50 2 0 1000.00 -999 ? >MET?A 40 64.28 31.54 15.52 65.62 32.98 19.33 64.95 32.26 17.43 2 0 1000.00 -999 ? >VAL^A 41 63.09 27.91 15.80 62.63 26.63 14.10 62.86 27.27 14.95 3 0 1000.00 -999 ? >LEU^A 42 62.88 27.75 20.45 64.16 29.47 20.91 63.52 28.61 20.68 3 0 1000.00 -999 ? >PRO.A 43 64.72 22.61 20.28 62.74 23.69 20.11 63.73 23.15 20.20 3 0 1000.00 -999 ? >ALA.A 44 60.30 22.77 23.53 59.21 21.74 23.76 59.76 22.26 23.65 2 0 1000.00 -999 ? >GLY.A 45 62.40 23.69 26.61 62.55 24.04 25.93 62.48 23.87 26.27 1 0 1000.00 -999 ? >LYS.A 46 65.18 25.54 24.74 70.40 25.75 22.85 67.79 25.64 23.79 2 0 1000.00 -999 ? >GLN^A 47 66.07 27.48 28.85 66.65 27.33 30.89 66.36 27.41 29.87 2 0 1000.00 -999 ? >VAL^A 48 68.51 31.67 25.59 68.52 32.63 23.64 68.51 32.15 24.62 3 0 1000.00 -999 ? >GLY^A 49 70.14 33.43 28.55 69.91 33.78 27.87 70.03 33.61 28.21 1 0 1000.00 -999 ? >SER^A 50 69.78 37.09 29.59 69.44 38.92 31.19 69.61 38.01 30.39 2 0 1000.00 -999 ? >HIS^A 51 70.60 38.11 24.89 68.93 37.46 23.80 69.76 37.79 24.34 3 0 1000.00 -999 ? >SER.A 52 70.63 42.63 25.08 70.53 43.48 27.34 70.58 43.06 26.21 2 0 1000.00 -999 ? >VAL.A 53 71.24 44.26 21.72 69.94 43.11 20.37 70.59 43.69 21.05 3 0 1000.00 -999 ? >ALA.A 54 72.05 47.94 21.09 73.32 48.42 20.39 72.68 48.18 20.74 2 0 1000.00 -999 ? >GLY.A 55 69.02 48.67 18.93 68.93 48.07 19.50 68.98 48.37 19.22 1 0 1000.00 -999 ? >PRO.A 56 64.97 50.10 18.15 65.97 48.52 19.34 65.47 49.31 18.74 3 0 1000.00 -999 ? >SER^A 57 63.69 44.95 18.50 64.64 43.53 20.30 64.16 44.24 19.40 2 0 1000.00 -999 ? >THR^A 58 60.51 43.01 18.17 59.38 44.11 16.62 59.94 43.56 17.40 2 0 1000.00 -999 ? >ILE^A 59 60.35 38.75 20.18 61.30 37.88 20.98 60.83 38.32 20.58 3 0 1000.00 -999 ? >GLN^A 60 54.80 37.90 15.54 54.31 38.37 13.53 54.56 38.14 14.54 2 0 1000.00 -999 ? >CYH^A 61 55.47 34.41 18.40 54.54 32.36 20.03 55.00 33.39 19.21 2 0 1000.00 -999 ? >LEU^A 62 55.50 32.37 14.01 56.59 33.89 12.83 56.05 33.13 13.42 3 0 1000.00 -999 ? >GLU^A 63 54.95 27.80 15.62 55.33 26.69 13.90 55.14 27.25 14.76 2 0 1000.00 -999 ? >GLY.A 64 53.54 27.60 20.09 53.29 28.37 20.01 53.42 27.99 20.05 1 0 1000.00 -999 ? >GLU.A 65 52.08 28.46 24.37 51.08 27.50 25.97 51.58 27.98 25.17 2 0 1000.00 -999 ? >VAL^A 66 57.46 31.03 24.67 58.63 32.45 23.40 58.05 31.74 24.04 3 0 1000.00 -999 ? >GLU^A 67 58.06 33.04 30.41 58.49 32.19 32.25 58.27 32.61 31.33 2 0 1000.00 -999 ? >ILE^A 68 60.13 36.88 26.25 60.36 37.33 25.02 60.24 37.11 25.63 3 0 1000.00 -999 ? >GLY^A 69 61.80 37.41 30.67 61.92 37.72 29.87 61.86 37.57 30.27 1 0 1000.00 -999 ? >VAL^A 70 62.11 41.23 30.70 60.33 41.69 29.52 61.22 41.46 30.11 3 0 1000.00 -999 ? >ASP.A 71 63.70 45.20 33.12 65.73 45.02 32.55 64.71 45.11 32.83 2 0 1000.00 -999 ? >GLY.A 72 60.13 43.58 35.83 60.19 43.05 35.29 60.16 43.32 35.56 1 0 1000.00 -999 ? >ALA^A 73 58.13 40.78 34.13 57.03 41.51 33.33 57.58 41.14 33.73 2 0 1000.00 -999 ? >GLN^A 74 59.21 35.94 34.40 60.97 35.35 33.32 60.09 35.64 33.86 2 0 1000.00 -999 ? >ARG^A 75 55.38 40.53 29.63 54.43 43.01 31.15 54.90 41.77 30.39 2 0 1000.00 -999 ? >ARG^A 76 54.35 31.32 28.74 54.46 29.43 31.24 54.40 30.37 29.99 2 0 1000.00 -999 ? >LEU^A 77 54.70 35.35 23.52 55.67 37.25 23.61 55.18 36.30 23.57 3 0 1000.00 -999 ? >HIS.A 78 49.59 32.17 24.32 49.52 31.56 26.33 49.56 31.86 25.33 3 0 1000.00 -999 ? >GLN.A 79 49.88 31.85 16.42 49.13 30.06 15.51 49.50 30.96 15.96 2 0 1000.00 -999 ? >GLY.A 80 50.23 36.26 17.31 50.71 36.13 17.93 50.47 36.20 17.62 1 0 1000.00 -999 ? >ASP^A 81 52.03 37.46 21.68 50.22 37.07 22.70 51.13 37.27 22.19 2 0 1000.00 -999 ? >LEU^A 82 53.70 41.74 18.39 55.50 42.77 17.67 54.60 42.26 18.03 3 0 1000.00 -999 ? >LEU^A 83 57.58 40.90 22.92 58.61 41.14 24.76 58.10 41.02 23.84 3 0 1000.00 -999 ? >TYR^A 84 58.61 47.88 21.88 60.15 50.24 22.00 59.38 49.06 21.94 3 0 1000.00 -999 ? >LEU^A 85 62.94 44.30 23.22 62.90 42.46 24.34 62.92 43.38 23.78 3 0 1000.00 -999 ? >GLY.A 86 63.66 48.90 23.75 64.04 48.13 23.74 63.85 48.52 23.74 1 0 1000.00 -999 ? >ALA.A 87 67.29 49.48 22.79 67.88 50.78 22.23 67.58 50.13 22.51 2 0 1000.00 -999 ? >GLY.A 88 69.50 47.66 25.29 68.72 47.54 25.23 69.11 47.60 25.26 1 0 1000.00 -999 ? >ALA.A 89 66.48 45.97 27.03 65.02 46.05 26.57 65.75 46.01 26.80 2 0 1000.00 -999 ? >ALA.A 90 67.76 42.82 28.77 68.44 42.76 30.13 68.10 42.79 29.45 2 0 1000.00 -999 ? >HIS^A 91 65.50 40.02 25.56 66.50 40.18 23.73 66.00 40.10 24.65 3 0 1000.00 -999 ? >ASP^A 92 66.31 35.23 29.50 64.80 35.03 31.03 65.55 35.13 30.26 2 0 1000.00 -999 ? >VAL^A 93 63.85 33.24 26.19 63.80 33.62 24.00 63.82 33.43 25.10 3 0 1000.00 -999 ? >ASN^A 94 61.95 29.85 28.84 63.65 29.97 30.14 62.80 29.91 29.49 2 0 1000.00 -999 ? >ALA^A 95 60.46 27.81 24.79 61.13 27.03 23.65 60.79 27.42 24.22 2 0 1000.00 -999 ? >ILE.A 96 56.12 27.15 27.01 56.25 27.20 28.37 56.19 27.17 27.69 3 0 1000.00 -999 ? >THR.A 97 56.35 24.29 23.48 54.38 25.07 23.05 55.36 24.68 23.26 2 0 1000.00 -999 ? >ASN.A 98 57.77 22.80 19.12 58.57 20.90 19.53 58.17 21.85 19.32 2 0 1000.00 -999 ? >THR^A 99 57.89 27.43 18.79 58.20 29.03 20.31 58.05 28.23 19.55 2 0 1000.00 -999 ? >SER^A 100 59.11 29.74 16.06 57.71 29.47 14.09 58.41 29.60 15.08 2 0 1000.00 -999 ? >LEU^A 101 60.60 33.76 17.72 60.28 33.15 19.75 60.44 33.46 18.73 3 0 1000.00 -999 ? >LEU^A 102 58.95 36.87 13.15 59.23 37.65 11.17 59.09 37.26 12.16 3 0 1000.00 -999 ? >VAL^A 103 62.80 38.50 15.43 64.07 37.72 17.09 63.43 38.11 16.26 3 0 1000.00 -999 ? >THR^A 104 63.37 41.96 13.85 61.86 42.87 12.54 62.62 42.42 13.20 2 0 1000.00 -999 ? >VAL^A 105 66.40 43.92 15.10 67.80 42.82 16.38 67.10 43.37 15.74 3 0 1000.00 -999 ? >VAL^A 106 67.28 47.52 14.37 66.16 49.38 14.46 66.72 48.45 14.42 3 0 1000.00 -999 ? >LEU.A 107 71.73 46.97 12.71 71.74 44.74 12.55 71.73 45.86 12.63 3 0 1000.00 -999 ? >VAL.A 108 72.89 50.87 15.18 72.12 51.04 17.24 72.50 50.95 16.21 3 0 1000.00 -999 ? >PRO.B 4 45.99 54.37 22.45 47.59 53.71 23.94 46.79 54.04 23.19 3 0 1000.00 -999 ? >HIS.B 5 51.62 54.25 21.14 50.89 55.19 19.41 51.26 54.72 20.27 3 0 1000.00 -999 ? >LEU.B 6 54.09 48.38 23.13 53.10 46.62 22.48 53.60 47.50 22.80 3 0 1000.00 -999 ? >SER.B 7 56.58 50.54 26.11 55.69 52.28 27.51 56.14 51.41 26.81 2 0 1000.00 -999 ? >SER.B 8 59.65 48.23 26.34 61.88 47.44 26.60 60.76 47.83 26.47 2 0 1000.00 -999 ? >GLY.B 9 58.68 44.72 27.51 58.17 45.15 27.07 58.42 44.94 27.29 1 0 1000.00 -999 ? >GLU.B 10 54.46 46.97 28.07 53.50 48.76 28.48 53.98 47.87 28.27 2 0 1000.00 -999 ? >VAL^B 11 52.94 42.90 24.25 53.21 40.73 24.61 53.07 41.82 24.43 3 0 1000.00 -999 ? >ALA^B 12 50.27 43.36 21.56 50.48 44.51 20.58 50.38 43.93 21.07 2 0 1000.00 -999 ? >SER^B 13 48.32 40.64 19.70 46.64 38.95 19.23 47.48 39.79 19.46 2 0 1000.00 -999 ? >VAL.B 14 48.53 40.76 15.84 50.66 41.37 15.43 49.60 41.06 15.64 3 0 1000.00 -999 ? >LEU.B 15 45.46 36.89 16.44 45.98 35.10 17.54 45.72 36.00 16.99 3 0 1000.00 -999 ? >PRO.B 16 44.96 35.81 11.66 44.51 37.63 12.85 44.73 36.72 12.26 3 0 1000.00 -999 ? >LEU~B 17 40.83 41.55 12.66 41.82 43.22 13.63 41.32 42.39 13.15 3 0 1000.00 -999 ? >GLY~B 18 38.56 37.93 10.98 38.51 38.75 11.19 38.54 38.34 11.09 1 0 1000.00 -999 ? >LYS~B 19 34.97 39.11 11.51 32.20 35.15 12.23 33.58 37.13 11.87 2 0 1000.00 -999 ? >GLN~B 20 36.52 40.92 15.93 34.45 40.84 16.28 35.48 40.88 16.10 2 0 1000.00 -999 ? >LEU~B 21 38.83 42.68 9.44 40.09 43.36 7.77 39.46 43.02 8.60 3 0 1000.00 -999 ? >THR~B 22 35.59 45.74 9.47 34.03 44.49 8.67 34.81 45.11 9.07 2 0 1000.00 -999 ? >GLN~B 23 33.06 46.18 13.65 33.04 44.06 13.44 33.05 45.12 13.55 2 0 1000.00 -999 ? >THR~B 24 38.99 47.82 13.56 40.09 46.17 14.44 39.54 47.00 14.00 2 0 1000.00 -999 ? >PRO.B 25 40.51 51.89 14.60 40.47 50.48 12.87 40.49 51.18 13.73 3 0 1000.00 -999 ? >SER.B 26 44.55 50.91 11.60 44.72 50.95 9.22 44.64 50.93 10.41 2 0 1000.00 -999 ? >ALA^B 27 46.69 51.66 14.69 45.95 51.07 15.90 46.32 51.36 15.30 2 0 1000.00 -999 ? >ALA^B 28 50.29 52.10 15.79 51.01 53.46 16.05 50.65 52.78 15.92 2 0 1000.00 -999 ? >LEU^B 29 52.16 48.02 17.73 50.45 46.69 17.02 51.30 47.35 17.37 3 0 1000.00 -999 ? >PHE^B 30 56.35 50.22 19.33 58.24 48.58 18.00 57.29 49.40 18.66 3 0 1000.00 -999 ? >LYS^B 31 56.45 54.63 17.70 51.99 57.02 13.82 54.22 55.83 15.76 2 0 1000.00 -999 ? >GLU^B 32 61.15 53.06 19.08 63.12 52.70 19.69 62.13 52.88 19.38 2 0 1000.00 -999 ? >HIS.B 33 65.13 58.47 18.04 66.48 59.67 16.98 65.80 59.07 17.51 3 0 1000.00 -999 ? >LEU^B 35 61.62 51.03 15.67 61.37 48.94 15.21 61.50 49.98 15.44 3 0 1000.00 -999 ? >GLU^B 36 57.69 54.88 13.61 56.64 56.60 12.91 57.17 55.74 13.26 2 0 1000.00 -999 ? >VAL^B 37 55.29 49.30 14.25 56.05 47.37 14.90 55.67 48.34 14.58 3 0 1000.00 -999 ? >MET?B 38 51.71 49.63 12.95 52.83 53.28 10.96 52.27 51.46 11.96 2 0 1000.00 -999 ? >ARG^B 39 46.37 44.64 12.95 44.74 44.15 15.49 45.56 44.39 14.22 2 0 1000.00 -999 ? >MET?B 40 47.26 48.67 8.85 48.91 50.31 5.31 48.08 49.49 7.08 2 0 1000.00 -999 ? >VAL^B 41 43.68 47.49 8.32 42.24 46.94 9.87 42.96 47.22 9.10 3 0 1000.00 -999 ? >LEU^B 42 43.73 47.68 3.60 45.42 49.03 3.34 44.58 48.35 3.47 3 0 1000.00 -999 ? >PRO.B 43 38.77 49.39 3.29 39.74 47.40 3.66 39.26 48.39 3.48 3 0 1000.00 -999 ? >ALA.B 44 38.97 45.13 0.09 37.84 44.10 -0.21 38.40 44.61 -0.06 2 0 1000.00 -999 ? >GLY.B 45 39.86 47.44 -2.85 40.25 47.54 -2.17 40.05 47.49 -2.51 1 0 1000.00 -999 ? >LYS.B 46 41.67 50.09 -0.79 42.26 55.09 1.28 41.97 52.59 0.24 2 0 1000.00 -999 ? >GLN^B 47 43.67 51.05 -4.95 43.68 51.63 -6.99 43.67 51.34 -5.97 2 0 1000.00 -999 ? >VAL^B 48 47.78 53.44 -1.43 48.56 53.36 0.61 48.17 53.40 -0.41 3 0 1000.00 -999 ? >GLY^B 49 49.73 55.25 -4.18 50.03 54.95 -3.49 49.88 55.10 -3.83 1 0 1000.00 -999 ? >SER^B 50 53.40 54.84 -4.97 55.39 54.72 -6.35 54.40 54.78 -5.66 2 0 1000.00 -999 ? >HIS^B 51 54.14 55.39 -0.13 53.41 53.70 0.86 53.77 54.54 0.36 3 0 1000.00 -999 ? >SER.B 52 58.63 55.33 -0.03 59.62 55.38 -2.26 59.13 55.35 -1.15 2 0 1000.00 -999 ? >VAL.B 53 60.16 55.78 3.43 58.88 54.45 4.59 59.52 55.12 4.01 3 0 1000.00 -999 ? >ALA.B 54 63.78 56.69 4.17 64.23 57.95 4.89 64.00 57.32 4.53 2 0 1000.00 -999 ? >GLY.B 55 64.54 53.57 6.22 63.95 53.52 5.66 64.25 53.54 5.94 1 0 1000.00 -999 ? >PRO.B 56 65.91 49.45 7.02 64.40 50.52 5.73 65.16 49.99 6.37 3 0 1000.00 -999 ? >SER^B 57 60.82 48.27 6.30 59.45 49.31 4.50 60.14 48.79 5.40 2 0 1000.00 -999 ? >THR^B 58 58.85 45.04 6.41 59.91 43.89 7.95 59.38 44.46 7.18 2 0 1000.00 -999 ? >ILE^B 59 54.60 44.91 4.24 53.82 45.83 3.48 54.21 45.37 3.86 3 0 1000.00 -999 ? >GLN^B 60 53.74 39.21 8.60 54.20 38.71 10.62 53.97 38.96 9.61 2 0 1000.00 -999 ? >CYH^B 61 50.29 40.04 5.57 48.35 39.09 3.85 49.32 39.57 4.71 2 0 1000.00 -999 ? >LEU^B 62 48.06 39.76 9.88 49.48 40.78 11.21 48.77 40.27 10.55 3 0 1000.00 -999 ? >GLU^B 63 43.61 39.35 8.04 42.40 39.58 9.73 43.01 39.46 8.89 2 0 1000.00 -999 ? >GLY.B 64 43.54 38.21 3.49 44.33 37.94 3.58 43.93 38.07 3.53 1 0 1000.00 -999 ? >GLU.B 65 44.38 36.86 -0.61 43.61 35.85 -2.32 43.99 36.36 -1.46 2 0 1000.00 -999 ? >VAL^B 66 47.17 42.27 -0.76 48.53 43.47 0.56 47.85 42.87 -0.10 3 0 1000.00 -999 ? >GLU^B 67 49.46 43.72 -6.37 48.46 44.07 -8.16 48.96 43.89 -7.26 2 0 1000.00 -999 ? >ILE^B 68 53.17 45.02 -2.03 52.85 46.04 -1.06 53.01 45.53 -1.55 3 0 1000.00 -999 ? >GLY^B 69 53.79 46.79 -6.37 54.06 46.92 -5.54 53.93 46.85 -5.96 1 0 1000.00 -999 ? >VAL^B 70 57.60 47.15 -6.18 58.03 45.35 -4.94 57.82 46.25 -5.56 3 0 1000.00 -999 ? >ASP.B 71 61.76 48.62 -8.35 61.71 50.64 -7.67 61.73 49.63 -8.01 2 0 1000.00 -999 ? >GLY.B 72 60.05 45.33 -11.37 59.53 45.37 -10.82 59.79 45.35 -11.10 1 0 1000.00 -999 ? >ALA^B 73 57.20 43.28 -9.80 57.88 42.22 -8.95 57.54 42.75 -9.38 2 0 1000.00 -999 ? >GLN^B 74 51.65 44.22 -9.27 52.65 45.81 -10.24 52.15 45.01 -9.75 2 0 1000.00 -999 ? >ARG^B 75 56.92 40.28 -5.23 59.41 39.59 -6.94 58.17 39.93 -6.09 2 0 1000.00 -999 ? >ARG^B 76 47.64 39.45 -4.97 45.81 39.83 -7.48 46.72 39.64 -6.23 2 0 1000.00 -999 ? >LEU^B 77 51.35 39.63 0.45 53.35 40.48 0.59 52.35 40.06 0.52 3 0 1000.00 -999 ? >HIS.B 78 48.19 34.56 -0.69 47.62 34.61 -2.70 47.91 34.58 -1.70 3 0 1000.00 -999 ? >GLN.B 79 47.74 34.23 7.15 46.05 33.41 8.12 46.89 33.82 7.64 2 0 1000.00 -999 ? >GLY.B 80 52.11 34.77 6.54 52.02 35.24 5.91 52.07 35.01 6.23 1 0 1000.00 -999 ? >ASP^B 81 53.52 36.83 2.33 53.15 35.13 1.15 53.33 35.98 1.74 2 0 1000.00 -999 ? >LEU^B 82 57.68 38.34 5.91 58.78 40.06 6.67 58.23 39.20 6.29 3 0 1000.00 -999 ? >LEU^B 83 56.90 42.32 1.49 57.18 43.36 -0.37 57.04 42.84 0.56 3 0 1000.00 -999 ? >TYR^B 84 63.83 43.37 2.85 66.23 44.85 2.87 65.03 44.11 2.86 3 0 1000.00 -999 ? >LEU^B 85 60.31 47.75 1.45 58.41 47.64 0.31 59.36 47.69 0.88 3 0 1000.00 -999 ? >GLY.B 86 64.98 48.45 1.30 64.22 48.82 1.23 64.60 48.63 1.27 1 0 1000.00 -999 ? >ALA.B 87 65.44 52.10 2.32 66.70 52.67 2.92 66.07 52.39 2.62 2 0 1000.00 -999 ? >GLY.B 88 63.65 54.33 -0.17 63.53 53.56 -0.15 63.59 53.94 -0.16 1 0 1000.00 -999 ? >ALA.B 89 62.10 51.39 -2.12 62.19 49.91 -1.76 62.15 50.65 -1.94 2 0 1000.00 -999 ? >ALA.B 90 58.99 52.71 -3.82 58.94 53.50 -5.15 58.96 53.11 -4.48 2 0 1000.00 -999 ? >HIS^B 91 56.13 50.34 -0.89 56.31 51.30 0.97 56.22 50.82 0.04 3 0 1000.00 -999 ? >ASP^B 92 51.51 51.27 -5.13 51.51 49.81 -6.70 51.51 50.54 -5.92 2 0 1000.00 -999 ? >VAL^B 93 49.36 48.80 -2.02 49.58 48.72 0.17 49.47 48.76 -0.92 3 0 1000.00 -999 ? >ASN^B 94 46.03 46.91 -4.89 46.51 48.56 -6.13 46.27 47.74 -5.51 2 0 1000.00 -999 ? >ALA^B 95 43.95 45.29 -0.94 43.13 45.90 0.18 43.54 45.60 -0.38 2 0 1000.00 -999 ? >ILE.B 96 43.21 41.08 -3.37 43.32 41.29 -4.79 43.27 41.19 -4.08 3 0 1000.00 -999 ? >THR.B 97 40.30 41.25 0.11 40.99 39.24 0.54 40.65 40.25 0.32 2 0 1000.00 -999 ? >ASN.B 98 38.70 42.46 4.53 36.85 43.41 4.13 37.77 42.93 4.33 2 0 1000.00 -999 ? >THR^B 99 43.35 42.51 4.95 45.03 42.91 3.65 44.19 42.71 4.30 2 0 1000.00 -999 ? >SER^B 100 45.47 43.49 7.91 45.20 41.92 9.82 45.34 42.70 8.87 2 0 1000.00 -999 ? >LEU^B 101 49.60 45.03 6.49 49.06 44.80 4.42 49.33 44.92 5.46 3 0 1000.00 -999 ? >LEU^B 102 52.50 43.30 11.17 53.32 43.54 13.15 52.91 43.42 12.16 3 0 1000.00 -999 ? >VAL^B 103 54.22 47.17 9.02 53.48 48.51 7.49 53.85 47.84 8.25 3 0 1000.00 -999 ? >THR^B 104 57.61 47.68 10.71 58.43 46.14 11.97 58.02 46.91 11.34 2 0 1000.00 -999 ? >VAL^B 105 59.55 50.82 9.68 58.50 52.42 8.44 59.02 51.62 9.06 3 0 1000.00 -999 ? >VAL^B 106 63.11 51.61 10.68 64.98 50.45 10.61 64.04 51.03 10.65 3 0 1000.00 -999 ? >LEU.B 107 62.65 56.14 12.20 60.49 56.28 12.22 61.57 56.21 12.21 3 0 1000.00 -999 ? >VAL.B 108 66.76 57.08 10.26 67.08 56.35 8.20 66.92 56.71 9.23 3 0 1000.00 -999 ? >SER.C 7 40.51 3.51 5.72 39.04 2.29 4.19 39.77 2.90 4.95 2 0 1000.00 -999 ? >SER.C 8 40.21 3.88 9.57 39.55 3.32 11.86 39.88 3.60 10.71 2 0 1000.00 -999 ? >GLY.C 9 43.02 5.68 11.38 42.78 5.92 10.65 42.90 5.80 11.02 1 0 1000.00 -999 ? >GLU.C 10 44.47 6.09 6.36 44.16 5.67 4.33 44.31 5.88 5.34 2 0 1000.00 -999 ? >VAL^C 11 44.83 11.45 8.42 46.04 12.13 10.14 45.44 11.79 9.28 3 0 1000.00 -999 ? >ALA^C 12 44.22 14.32 5.97 42.90 14.37 5.26 43.56 14.34 5.61 2 0 1000.00 -999 ? >SER^C 13 45.32 17.94 6.39 46.87 19.74 6.56 46.09 18.84 6.48 2 0 1000.00 -999 ? >VAL.C 14 42.54 20.59 6.26 40.85 19.65 7.31 41.70 20.12 6.78 3 0 1000.00 -999 ? >LEU.C 15 46.45 23.54 6.82 47.66 23.39 8.58 47.05 23.47 7.70 3 0 1000.00 -999 ? >PRO.C 16 44.06 27.85 6.61 44.39 26.18 5.14 44.22 27.02 5.88 3 0 1000.00 -999 ? >LEU~C 17 44.42 26.03 -0.27 43.66 24.00 -0.68 44.04 25.01 -0.48 3 0 1000.00 -999 ? >GLY~C 18 46.46 30.02 0.81 46.17 29.54 0.19 46.31 29.78 0.50 1 0 1000.00 -999 ? >LYS~C 19 48.13 30.93 -2.50 53.91 30.90 -4.39 51.02 30.92 -3.45 2 0 1000.00 -999 ? >GLN~C 20 49.42 26.16 -3.19 50.53 26.58 -4.96 49.98 26.37 -4.08 2 0 1000.00 -999 ? >LEU~C 21 42.81 28.76 -2.56 40.61 28.98 -2.33 41.71 28.87 -2.44 3 0 1000.00 -999 ? >THR~C 22 42.75 28.66 -7.07 43.22 30.74 -7.34 42.98 29.70 -7.20 2 0 1000.00 -999 ? >GLN~C 23 46.59 27.28 -9.40 48.58 27.93 -9.31 47.58 27.60 -9.36 2 0 1000.00 -999 ? >THR~C 24 43.36 23.09 -6.09 44.00 22.89 -4.04 43.68 22.99 -5.07 2 0 1000.00 -999 ? >PRO.C 25 41.66 19.29 -7.71 40.96 21.34 -7.05 41.31 20.31 -7.38 3 0 1000.00 -999 ? >SER.C 26 37.48 20.25 -4.71 35.72 21.90 -4.92 36.60 21.08 -4.82 2 0 1000.00 -999 ? >ALA^C 27 38.20 16.72 -3.45 39.70 16.58 -3.30 38.95 16.65 -3.38 2 0 1000.00 -999 ? >ALA^C 28 36.79 13.85 -1.40 36.09 12.64 -2.00 36.44 13.25 -1.70 2 0 1000.00 -999 ? >LEU^C 29 38.90 14.15 2.90 39.86 16.11 2.63 39.38 15.13 2.76 3 0 1000.00 -999 ? >PHE^C 30 38.10 10.70 5.57 40.46 11.62 6.85 39.28 11.16 6.21 3 0 1000.00 -999 ? >GLU.C 32 32.75 4.60 6.12 31.85 4.88 7.98 32.30 4.74 7.05 2 0 1000.00 -999 ? >HIS.C 33 29.36 1.28 4.08 30.31 -0.35 3.16 29.83 0.46 3.62 3 0 1000.00 -999 ? >LEU^C 35 30.76 9.28 7.39 31.53 10.81 8.70 31.14 10.04 8.05 3 0 1000.00 -999 ? >GLU^C 36 31.61 12.02 0.96 30.64 11.85 -0.92 31.13 11.93 0.02 2 0 1000.00 -999 ? >VAL^C 37 34.04 14.19 4.08 35.03 14.38 6.00 34.53 14.29 5.04 3 0 1000.00 -999 ? >MET?C 38 35.05 16.60 1.29 31.74 15.45 -1.11 33.39 16.03 0.09 2 0 1000.00 -999 ? >ARG^C 39 40.41 21.14 1.17 42.44 22.76 2.77 41.43 21.95 1.97 2 0 1000.00 -999 ? >MET?C 40 35.01 22.22 -1.48 30.94 23.59 -1.82 32.98 22.90 -1.65 2 0 1000.00 -999 ? >VAL^C 41 37.29 24.88 -3.06 39.41 24.51 -3.42 38.35 24.69 -3.24 3 0 1000.00 -999 ? >LEU^C 42 34.16 28.33 -3.65 32.40 27.06 -3.84 33.28 27.69 -3.75 3 0 1000.00 -999 ? >PRO.C 43 36.53 29.93 -8.09 36.91 30.31 -5.91 36.72 30.12 -7.00 3 0 1000.00 -999 ? >ALA.C 44 35.88 34.46 -5.24 36.78 35.70 -5.09 36.33 35.08 -5.17 2 0 1000.00 -999 ? >GLY.C 45 32.50 35.12 -6.84 32.68 34.39 -6.61 32.59 34.76 -6.72 1 0 1000.00 -999 ? >LYS.C 46 31.61 31.41 -7.36 30.51 27.10 -10.41 31.06 29.26 -8.89 2 0 1000.00 -999 ? >GLN^C 47 27.36 33.10 -7.85 27.34 34.17 -6.03 27.35 33.63 -6.94 2 0 1000.00 -999 ? >VAL^C 48 26.25 27.40 -6.11 27.38 25.70 -5.33 26.82 26.55 -5.72 3 0 1000.00 -999 ? >GLY^C 49 22.46 27.28 -6.57 22.90 26.80 -6.07 22.68 27.04 -6.32 1 0 1000.00 -999 ? >SER^C 50 19.96 26.08 -3.95 17.89 25.98 -2.65 18.92 26.03 -3.30 2 0 1000.00 -999 ? >HIS^C 51 22.92 22.31 -3.28 24.66 23.07 -2.39 23.79 22.69 -2.84 3 0 1000.00 -999 ? >SER.C 52 20.37 19.83 -0.41 18.09 18.93 -0.62 19.23 19.38 -0.51 2 0 1000.00 -999 ? >VAL.C 53 21.90 16.53 0.71 23.93 17.03 1.31 22.91 16.78 1.01 3 0 1000.00 -999 ? >ALA.C 54 19.62 13.77 2.13 19.53 12.34 1.55 19.57 13.05 1.84 2 0 1000.00 -999 ? >GLY.C 55 21.28 13.53 5.55 21.41 14.23 5.09 21.34 13.88 5.32 1 0 1000.00 -999 ? >PRO.C 56 22.35 14.56 9.62 22.23 15.60 7.66 22.29 15.08 8.64 3 0 1000.00 -999 ? >SER^C 57 25.78 17.95 7.31 24.99 19.25 5.41 25.38 18.60 6.36 2 0 1000.00 -999 ? >THR^C 58 28.29 20.50 8.61 29.20 19.53 10.32 28.74 20.01 9.46 2 0 1000.00 -999 ? >ILE^C 59 29.38 23.97 5.67 28.86 24.35 4.40 29.12 24.16 5.04 3 0 1000.00 -999 ? >GLN^C 60 35.25 24.16 9.89 36.69 22.84 10.69 35.97 23.50 10.29 2 0 1000.00 -999 ? >CYH^C 61 34.96 27.58 6.63 35.27 30.21 5.82 35.12 28.89 6.23 2 0 1000.00 -999 ? >LEU^C 62 39.25 25.58 5.70 39.04 23.44 6.02 39.15 24.51 5.86 3 0 1000.00 -999 ? >GLU^C 63 40.80 29.20 2.89 42.54 28.29 2.10 41.67 28.75 2.50 2 0 1000.00 -999 ? >GLY.C 64 38.21 33.10 3.24 37.95 32.82 3.97 38.08 32.96 3.61 1 0 1000.00 -999 ? >GLU.C 65 35.58 36.39 4.54 35.49 38.46 4.80 35.53 37.42 4.67 2 0 1000.00 -999 ? >VAL^C 66 31.48 32.63 2.12 31.13 30.40 2.12 31.31 31.51 2.12 3 0 1000.00 -999 ? >GLU^C 67 26.97 35.58 1.99 25.69 36.80 0.86 26.33 36.19 1.43 2 0 1000.00 -999 ? >ILE^C 68 25.85 28.94 3.83 26.41 27.92 2.96 26.13 28.43 3.40 3 0 1000.00 -999 ? >GLY^C 69 21.80 30.89 2.22 22.12 30.10 2.44 21.96 30.49 2.33 1 0 1000.00 -999 ? >VAL^C 70 19.59 28.90 4.61 20.27 27.97 6.48 19.93 28.44 5.55 3 0 1000.00 -999 ? >ASP.C 71 15.69 28.98 6.95 15.68 26.86 7.14 15.69 27.92 7.04 2 0 1000.00 -999 ? >GLY.C 72 15.60 32.90 3.88 16.22 32.69 4.25 15.91 32.80 4.06 1 0 1000.00 -999 ? >ALA^C 73 18.83 34.28 5.45 18.78 34.32 6.95 18.81 34.30 6.20 2 0 1000.00 -999 ? >GLN^C 74 22.10 35.81 1.99 22.08 34.00 0.89 22.09 34.90 1.44 2 0 1000.00 -999 ? >ARG^C 75 22.78 32.00 8.98 19.80 31.09 9.00 21.29 31.54 8.99 2 0 1000.00 -999 ? >ARG^C 76 30.18 36.82 4.96 31.11 39.68 4.08 30.64 38.25 4.52 2 0 1000.00 -999 ? >LEU^C 77 31.01 31.00 7.11 29.48 29.58 7.61 30.24 30.29 7.36 3 0 1000.00 -999 ? >HIS.C 78 34.26 35.98 8.92 33.34 37.79 8.41 33.80 36.88 8.67 3 0 1000.00 -999 ? >GLN.C 79 39.90 30.56 9.28 41.88 31.16 8.95 40.89 30.86 9.12 2 0 1000.00 -999 ? >GLY.C 80 36.76 28.77 11.81 36.17 29.02 11.31 36.47 28.89 11.56 1 0 1000.00 -999 ? >ASP^C 81 32.13 30.21 10.85 32.33 32.10 11.83 32.23 31.15 11.34 2 0 1000.00 -999 ? >LEU^C 82 31.57 24.78 12.61 31.67 22.60 12.54 31.62 23.69 12.58 3 0 1000.00 -999 ? >LEU^C 83 27.23 26.41 8.85 25.31 26.99 8.06 26.27 26.70 8.46 3 0 1000.00 -999 ? >TYR^C 84 23.55 21.55 12.33 21.47 19.73 12.30 22.51 20.64 12.32 3 0 1000.00 -999 ? >LEU^C 85 22.91 21.90 6.76 23.18 23.63 5.48 23.04 22.77 6.12 3 0 1000.00 -999 ? >GLY.C 86 19.56 19.50 8.98 19.91 19.68 8.24 19.74 19.59 8.61 1 0 1000.00 -999 ? >ALA.C 87 18.64 16.57 6.74 17.96 15.29 7.21 18.30 15.93 6.98 2 0 1000.00 -999 ? >GLY.C 88 17.56 17.83 3.32 17.83 18.28 3.90 17.69 18.05 3.61 1 0 1000.00 -999 ? >ALA.C 89 18.08 21.50 4.31 18.89 22.02 5.51 18.49 21.76 4.91 2 0 1000.00 -999 ? >ALA.C 90 18.02 23.55 1.12 16.79 24.10 0.47 17.41 23.82 0.80 2 0 1000.00 -999 ? >HIS^C 91 22.78 24.33 1.62 23.73 22.49 1.28 23.26 23.41 1.45 3 0 1000.00 -999 ? >ASP^C 92 22.22 29.04 -2.55 21.67 30.82 -1.54 21.95 29.93 -2.04 2 0 1000.00 -999 ? >VAL^C 93 26.66 29.15 -1.63 28.12 27.55 -1.10 27.39 28.35 -1.37 3 0 1000.00 -999 ? >ASN^C 94 27.14 33.64 -2.42 27.82 35.62 -3.00 27.48 34.63 -2.71 2 0 1000.00 -999 ? >ALA^C 95 31.96 32.71 -2.29 32.94 31.93 -3.19 32.45 32.32 -2.74 2 0 1000.00 -999 ? >ILE.C 96 32.38 36.89 0.18 31.33 37.77 -0.19 31.86 37.33 0.00 3 0 1000.00 -999 ? >THR.C 97 36.51 35.64 -1.31 37.13 36.27 0.67 36.82 35.95 -0.32 2 0 1000.00 -999 ? >ASN.C 98 40.11 32.64 -2.76 40.61 33.40 -4.66 40.36 33.02 -3.71 2 0 1000.00 -999 ? >THR^C 99 37.38 30.03 0.08 35.28 29.94 0.82 36.33 29.98 0.45 2 0 1000.00 -999 ? >SER^C 100 37.78 26.36 1.08 39.87 25.84 2.24 38.82 26.10 1.66 2 0 1000.00 -999 ? >LEU^C 101 33.74 24.64 2.49 32.72 26.57 2.23 33.23 25.60 2.36 3 0 1000.00 -999 ? >LEU^C 102 36.11 20.87 6.21 36.85 18.93 6.88 36.48 19.90 6.54 3 0 1000.00 -999 ? >VAL^C 103 31.97 19.50 4.31 30.62 20.26 2.79 31.29 19.88 3.55 3 0 1000.00 -999 ? >THR^C 104 30.95 16.46 6.41 31.95 15.93 8.26 31.45 16.19 7.33 2 0 1000.00 -999 ? >VAL^C 105 27.82 14.65 5.18 27.08 15.09 3.14 27.45 14.88 4.16 3 0 1000.00 -999 ? >VAL^C 106 25.94 11.83 6.90 25.10 11.58 8.91 25.52 11.70 7.91 3 0 1000.00 -999 ? >LEU.C 107 26.15 8.49 3.38 27.60 9.31 1.98 26.88 8.90 2.68 3 0 1000.00 -999 ? >VAL.C 108 21.60 7.78 4.01 20.59 9.31 5.25 21.10 8.55 4.63 3 0 1000.00 -999 ? >ASP.C 109 23.14 5.33 0.16 24.83 6.71 0.24 23.99 6.02 0.20 2 0 1000.00 -999 ? >ARG.C 110 17.34 4.34 -4.58 16.35 3.39 -7.33 16.85 3.87 -5.95 2 0 1000.00 -999 ? >GLY.C 111 21.14 0.78 -0.97 21.57 1.42 -0.69 21.35 1.10 -0.83 1 0 1000.00 -999 ? >GLY.C 112 24.39 -0.77 0.28 23.68 -0.87 0.69 24.04 -0.82 0.48 1 0 1000.00 -999 ? >SER.C 113 25.56 -1.86 3.77 25.15 0.42 4.56 25.36 -0.72 4.17 2 0 1000.00 -999 ? >SER.D 7 19.35 24.25 14.99 18.31 25.45 16.85 18.83 24.85 15.92 2 0 1000.00 -999 ? >SER.D 8 19.67 24.22 11.15 19.15 23.69 8.83 19.41 23.95 9.99 2 0 1000.00 -999 ? >GLY.D 9 21.59 27.34 10.06 21.79 26.95 10.73 21.69 27.14 10.39 1 0 1000.00 -999 ? >GLU.D 10 21.69 27.33 15.52 21.84 28.99 16.83 21.76 28.16 16.18 2 0 1000.00 -999 ? >VAL^D 11 27.02 28.67 13.48 27.83 29.94 11.87 27.42 29.30 12.68 3 0 1000.00 -999 ? >ALA^D 12 29.75 27.89 16.06 29.73 26.49 16.69 29.74 27.19 16.38 2 0 1000.00 -999 ? >SER^D 13 33.39 29.12 15.96 35.24 30.68 16.01 34.31 29.90 15.98 2 0 1000.00 -999 ? >VAL.D 14 36.08 26.41 16.13 35.21 24.83 14.90 35.64 25.62 15.52 3 0 1000.00 -999 ? >LEU.D 15 38.91 30.41 15.82 39.02 31.74 14.13 38.97 31.07 14.98 3 0 1000.00 -999 ? >PRO.D 16 43.33 28.10 15.98 41.63 28.22 17.39 42.48 28.16 16.69 3 0 1000.00 -999 ? >LEU~D 17 40.94 28.10 22.74 38.88 27.35 22.99 39.91 27.73 22.87 3 0 1000.00 -999 ? >GLY~D 18 45.09 30.05 22.20 44.53 29.83 22.76 44.81 29.94 22.48 1 0 1000.00 -999 ? >LYS~D 19 45.49 31.94 25.49 49.30 35.85 25.53 47.40 33.89 25.51 2 0 1000.00 -999 ? >GLN~D 20 40.76 33.22 25.53 41.76 34.34 27.03 41.26 33.78 26.28 2 0 1000.00 -999 ? >LEU~D 21 43.39 26.55 25.19 43.87 24.40 25.04 43.63 25.47 25.12 3 0 1000.00 -999 ? >THR~D 22 42.97 26.34 29.64 44.98 27.00 30.16 43.97 26.67 29.90 2 0 1000.00 -999 ? >GLN~D 23 41.07 30.32 31.92 41.71 32.34 31.72 41.39 31.33 31.82 2 0 1000.00 -999 ? >THR~D 24 37.58 26.82 28.18 37.43 27.71 26.20 37.50 27.27 27.19 2 0 1000.00 -999 ? >PRO.D 25 33.92 24.85 29.83 35.90 24.29 28.97 34.91 24.57 29.40 3 0 1000.00 -999 ? >SER.D 26 34.87 20.85 26.50 36.52 19.14 26.74 35.69 19.99 26.62 2 0 1000.00 -999 ? >ALA^D 27 31.40 21.42 24.99 31.22 22.93 24.92 31.31 22.18 24.95 2 0 1000.00 -999 ? >ALA^D 28 28.76 20.04 22.64 27.45 19.38 23.04 28.11 19.71 22.84 2 0 1000.00 -999 ? >LEU^D 29 29.42 22.37 18.53 31.39 23.23 18.99 30.41 22.80 18.76 3 0 1000.00 -999 ? >PHE^D 30 26.11 21.79 15.65 26.94 24.31 14.64 26.53 23.05 15.15 3 0 1000.00 -999 ? >LYS^D 31 23.40 17.45 18.87 21.02 13.73 19.85 22.21 15.59 19.36 2 0 1000.00 -999 ? >GLU^D 32 20.09 16.31 14.16 20.60 15.51 12.28 20.34 15.91 13.22 2 0 1000.00 -999 ? >ARG.D 34 20.35 10.09 10.14 17.27 9.74 10.10 18.81 9.91 10.12 2 0 1000.00 -999 ? >LEU^D 35 25.00 14.59 13.20 26.63 15.36 12.03 25.81 14.98 12.62 3 0 1000.00 -999 ? >GLU^D 36 26.83 14.89 19.92 26.43 13.73 21.68 26.63 14.31 20.80 2 0 1000.00 -999 ? >VAL^D 37 29.61 17.57 17.05 29.84 18.63 15.15 29.73 18.10 16.10 3 0 1000.00 -999 ? >MET?D 38 31.67 18.60 20.07 31.23 14.78 21.60 31.45 16.69 20.84 2 0 1000.00 -999 ? >ARG^D 39 36.82 23.74 20.73 35.82 26.63 21.13 36.32 25.19 20.93 2 0 1000.00 -999 ? >MET?D 40 37.15 18.58 23.38 38.73 14.61 24.02 37.94 16.60 23.70 2 0 1000.00 -999 ? >VAL^D 41 39.62 20.83 25.24 39.31 22.95 25.65 39.46 21.89 25.44 3 0 1000.00 -999 ? >LEU^D 42 43.04 17.68 25.93 41.88 15.87 25.89 42.46 16.78 25.91 3 0 1000.00 -999 ? >PRO.D 43 44.46 19.94 30.60 44.89 20.26 28.43 44.67 20.10 29.51 3 0 1000.00 -999 ? >ALA.D 44 49.09 19.24 28.10 50.37 20.10 28.17 49.73 19.67 28.13 2 0 1000.00 -999 ? >GLY.D 45 49.46 15.75 29.57 48.76 15.94 29.29 49.11 15.85 29.43 1 0 1000.00 -999 ? >LYS.D 46 45.75 14.92 29.78 40.88 13.09 31.73 43.31 14.01 30.75 2 0 1000.00 -999 ? >GLN^D 47 47.62 10.63 28.80 49.02 9.09 29.28 48.32 9.86 29.04 2 0 1000.00 -999 ? >VAL^D 48 41.76 9.73 27.79 40.08 10.76 26.80 40.92 10.25 27.30 3 0 1000.00 -999 ? >GLY^D 49 41.67 5.91 28.06 41.26 6.36 27.53 41.47 6.13 27.80 1 0 1000.00 -999 ? >SER^D 50 40.80 3.42 25.28 40.81 1.35 24.02 40.81 2.38 24.65 2 0 1000.00 -999 ? >HIS^D 51 37.13 6.39 24.21 37.95 8.11 23.34 37.54 7.25 23.77 3 0 1000.00 -999 ? >SER.D 52 34.87 3.93 21.15 34.18 1.60 20.96 34.53 2.76 21.05 2 0 1000.00 -999 ? >VAL.D 53 31.56 5.16 19.78 32.05 7.27 19.39 31.81 6.21 19.58 3 0 1000.00 -999 ? >ALA.D 54 29.04 3.03 17.84 27.52 2.94 18.13 28.28 2.99 17.99 2 0 1000.00 -999 ? >GLY.D 55 29.20 5.04 14.61 29.81 5.10 15.12 29.51 5.07 14.86 1 0 1000.00 -999 ? >PRO.D 56 30.52 6.39 10.68 31.42 6.12 12.72 30.97 6.25 11.70 3 0 1000.00 -999 ? >SER^D 57 33.71 9.65 13.51 34.85 8.72 15.45 34.28 9.19 14.48 2 0 1000.00 -999 ? >THR^D 58 36.28 12.31 12.68 35.40 13.31 10.95 35.84 12.81 11.82 2 0 1000.00 -999 ? >ILE^D 59 39.50 13.20 16.02 39.80 12.65 17.33 39.65 12.93 16.67 3 0 1000.00 -999 ? >GLN^D 60 40.00 19.44 12.26 38.71 20.92 11.41 39.35 20.18 11.84 2 0 1000.00 -999 ? >CYH^D 61 43.17 18.90 15.63 45.71 19.23 16.65 44.44 19.06 16.14 2 0 1000.00 -999 ? >LEU^D 62 41.05 23.19 16.58 38.97 22.80 16.10 40.01 23.00 16.34 3 0 1000.00 -999 ? >GLU^D 63 44.53 24.58 19.75 43.59 26.26 20.53 44.06 25.42 20.14 2 0 1000.00 -999 ? >GLY.D 64 48.39 22.03 19.58 48.14 21.78 18.84 48.26 21.90 19.21 1 0 1000.00 -999 ? >GLU.D 65 51.81 19.40 18.51 53.92 19.17 18.37 52.87 19.28 18.44 2 0 1000.00 -999 ? >VAL^D 66 47.88 15.22 20.40 45.71 14.97 20.06 46.79 15.09 20.23 3 0 1000.00 -999 ? >GLU^D 67 51.12 11.24 20.21 52.84 10.14 20.76 51.98 10.69 20.49 2 0 1000.00 -999 ? >ILE^D 68 44.49 9.76 18.09 43.33 10.28 18.83 43.91 10.02 18.46 3 0 1000.00 -999 ? >GLY^D 69 46.24 5.62 19.65 45.49 5.97 19.38 45.87 5.80 19.51 1 0 1000.00 -999 ? >VAL^D 70 44.46 3.51 16.98 43.90 5.11 15.49 44.18 4.31 16.23 3 0 1000.00 -999 ? >ASP.D 71 45.25 -0.06 14.29 43.37 0.18 13.36 44.31 0.06 13.82 2 0 1000.00 -999 ? >GLY.D 72 47.95 -0.51 18.46 47.90 0.07 17.91 47.92 -0.22 18.19 1 0 1000.00 -999 ? >ALA^D 73 49.84 2.58 17.24 50.23 2.34 15.81 50.04 2.46 16.53 2 0 1000.00 -999 ? >GLN^D 74 51.05 6.02 20.56 49.12 5.70 21.44 50.08 5.86 21.00 2 0 1000.00 -999 ? >ARG^D 75 48.01 6.34 13.90 48.23 3.36 13.04 48.12 4.85 13.47 2 0 1000.00 -999 ? >ARG^D 76 52.22 14.60 17.45 54.64 14.55 19.44 53.43 14.57 18.45 2 0 1000.00 -999 ? >LEU^D 77 46.70 14.96 15.25 45.31 13.39 14.58 46.01 14.18 14.91 3 0 1000.00 -999 ? >HIS.D 78 51.63 18.29 13.98 53.29 17.12 14.45 52.46 17.71 14.21 3 0 1000.00 -999 ? >GLN.D 79 46.28 24.12 13.57 46.82 26.08 14.16 46.55 25.10 13.86 2 0 1000.00 -999 ? >GLY.D 80 44.65 21.01 10.71 44.89 20.42 11.18 44.77 20.71 10.94 1 0 1000.00 -999 ? >ASP^D 81 46.05 16.40 11.55 48.00 16.64 10.79 47.03 16.52 11.17 2 0 1000.00 -999 ? >LEU^D 82 40.82 15.86 9.32 38.65 15.95 9.25 39.74 15.90 9.29 3 0 1000.00 -999 ? >LEU^D 83 42.08 11.39 13.02 43.05 9.62 13.74 42.57 10.50 13.38 3 0 1000.00 -999 ? >TYR^D 84 37.80 7.86 8.60 36.09 5.69 8.19 36.94 6.78 8.39 3 0 1000.00 -999 ? >LEU^D 85 37.70 6.85 14.21 39.20 7.09 15.74 38.45 6.97 14.98 3 0 1000.00 -999 ? >GLY.D 86 35.55 3.66 11.64 35.66 3.95 12.42 35.60 3.81 12.03 1 0 1000.00 -999 ? >ALA.D 87 32.48 2.47 13.57 31.28 1.77 12.93 31.88 2.12 13.25 2 0 1000.00 -999 ? >GLY.D 88 33.46 1.19 17.04 33.95 1.50 16.52 33.71 1.35 16.78 1 0 1000.00 -999 ? >ALA.D 89 37.18 1.87 16.41 37.76 2.80 15.33 37.47 2.33 15.87 2 0 1000.00 -999 ? >ALA.D 90 38.95 1.66 19.77 39.46 0.37 20.41 39.21 1.02 20.09 2 0 1000.00 -999 ? >HIS^D 91 39.61 6.54 19.50 37.75 7.52 19.62 38.68 7.03 19.56 3 0 1000.00 -999 ? >ASP^D 92 43.76 5.91 24.23 45.60 5.25 23.38 44.68 5.58 23.80 2 0 1000.00 -999 ? >VAL^D 93 43.99 10.28 23.50 42.40 11.67 22.92 43.20 10.97 23.21 3 0 1000.00 -999 ? >ASN^D 94 48.43 10.75 24.68 50.27 11.37 25.59 49.35 11.06 25.13 2 0 1000.00 -999 ? >ALA^D 95 47.57 15.54 24.81 46.73 16.48 25.67 47.15 16.01 25.24 2 0 1000.00 -999 ? >ILE.D 96 51.96 16.12 22.73 52.75 15.03 23.07 52.36 15.58 22.90 3 0 1000.00 -999 ? >THR.D 97 50.58 20.15 24.29 51.28 20.87 22.42 50.93 20.51 23.35 2 0 1000.00 -999 ? >ASN.D 98 47.29 23.54 25.67 47.90 23.90 27.66 47.60 23.72 26.66 2 0 1000.00 -999 ? >THR^D 99 45.07 21.10 22.38 45.05 19.02 21.61 45.06 20.06 21.99 2 0 1000.00 -999 ? >SER^D 100 41.44 21.47 21.22 40.99 23.67 20.13 41.22 22.57 20.67 2 0 1000.00 -999 ? >LEU^D 101 39.88 17.44 19.55 41.76 16.41 19.89 40.82 16.92 19.72 3 0 1000.00 -999 ? >LEU^D 102 36.40 19.90 15.63 34.54 20.71 15.00 35.47 20.31 15.31 3 0 1000.00 -999 ? >VAL^D 103 35.00 15.63 17.19 35.44 14.34 18.93 35.22 14.99 18.06 3 0 1000.00 -999 ? >THR^D 104 32.12 14.71 14.83 31.70 15.89 13.06 31.91 15.30 13.94 2 0 1000.00 -999 ? >VAL^D 105 30.26 11.44 15.54 30.50 10.42 17.47 30.38 10.93 16.50 3 0 1000.00 -999 ? >VAL^D 106 27.69 9.82 13.21 27.76 9.31 11.07 27.73 9.56 12.14 3 0 1000.00 -999 ? >LEU.D 107 24.00 9.32 16.27 24.64 10.55 17.96 24.32 9.93 17.11 3 0 1000.00 -999 ? >VAL.D 108 23.61 5.05 14.04 25.62 4.26 13.47 24.61 4.65 13.76 3 0 1000.00 -999 ?