REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-AUG-07 2R41 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; SOURCE 3 ORGANISM_TAXID: 226185; SOURCE 4 STRAIN: V583; SOURCE 5 ATCC: 700802; SOURCE 6 GENE: EF_0819; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR Y.KIM,H.LI,S.MOY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS AUTHOR 2 (MCSG) HET MSE A 71 8 HET MSE A 104 8 HET MSE B 1 8 HET MSE B 71 8 HET MSE B 104 8 HET MSE C 1 8 HET MSE C 71 8 HET MSE C 104 8 HET MSE D 71 8 HET MSE D 104 8 >GLU.A 3 16.98 7.20 56.04 17.03 6.09 57.84 17.01 6.64 56.94 2 0 1000.00 -999 ? >ARG.A 4 23.29 2.33 53.46 23.36 -0.69 53.96 23.33 0.82 53.71 2 0 1000.00 -999 ? >PHE.A 5 27.50 7.25 53.07 29.33 5.16 53.15 28.42 6.20 53.11 3 0 1000.00 -999 ? >ASP.A 6 21.82 10.57 56.26 20.74 12.26 56.98 21.28 11.42 56.62 2 0 1000.00 -999 ? >SER.A 7 24.58 14.23 55.33 23.46 15.89 54.03 24.02 15.06 54.68 2 0 1000.00 -999 ? >ASP.A 8 21.38 15.10 58.88 20.42 16.57 57.67 20.90 15.84 58.28 2 0 1000.00 -999 ? >ARG.A 9 22.86 9.23 61.03 24.01 7.33 58.91 23.44 8.28 59.97 2 0 1000.00 -999 ? >SER.A 10 28.48 12.97 61.76 28.27 13.60 64.03 28.38 13.29 62.89 2 0 1000.00 -999 ? >ARG^A 11 29.32 13.49 56.24 27.80 13.47 53.61 28.56 13.48 54.92 2 0 1000.00 -999 ? >TYR^A 12 34.13 11.22 62.35 32.45 12.04 64.40 33.29 11.63 63.38 3 0 1000.00 -999 ? >ALA^A 13 38.26 10.92 58.43 38.95 11.97 57.61 38.61 11.45 58.02 2 0 1000.00 -999 ? >SER^A 14 40.57 8.39 60.07 41.64 6.83 58.62 41.11 7.61 59.34 2 0 1000.00 -999 ? >LEU~A 15 44.78 8.84 62.35 46.42 10.02 63.18 45.60 9.43 62.76 3 0 1000.00 -999 ? >GLY~A 16 45.46 7.20 58.36 44.95 7.85 58.26 45.20 7.52 58.31 1 0 1000.00 -999 ? >VAL~A 17 43.58 9.10 55.66 41.62 8.98 54.78 42.60 9.04 55.22 3 0 1000.00 -999 ? >VAL~A 18 44.35 12.52 57.09 43.64 13.82 58.63 43.99 13.17 57.86 3 0 1000.00 -999 ? >SER~A 19 48.08 11.76 57.33 47.99 9.74 58.49 48.03 10.75 57.91 2 0 1000.00 -999 ? >SER.A 20 48.29 10.75 53.74 46.96 8.73 53.44 47.62 9.74 53.59 2 0 1000.00 -999 ? >LEU.A 21 44.45 12.21 51.59 44.12 10.56 50.21 44.28 11.39 50.90 3 0 1000.00 -999 ? >PRO~A 22 45.65 16.58 49.36 45.43 15.91 51.46 45.54 16.25 50.41 3 0 1000.00 -999 ? >SER~A 23 42.10 18.02 53.24 42.68 19.27 55.21 42.39 18.65 54.23 2 0 1000.00 -999 ? >GLY~A 24 40.68 19.06 49.85 40.88 18.30 50.11 40.78 18.68 49.98 1 0 1000.00 -999 ? >LEU~A 25 42.12 14.79 48.24 42.13 13.15 46.87 42.12 13.97 47.55 3 0 1000.00 -999 ? >ILE~A 26 39.67 14.20 53.02 40.24 13.77 54.18 39.95 13.98 53.60 3 0 1000.00 -999 ? >ASP~A 27 36.52 18.07 51.32 36.48 18.75 53.34 36.50 18.41 52.33 2 0 1000.00 -999 ? >SER~A 28 36.02 15.60 47.56 37.90 16.49 46.36 36.96 16.04 46.96 2 0 1000.00 -999 ? >ILE~A 29 35.69 11.21 49.54 36.00 10.24 48.60 35.84 10.72 49.07 3 0 1000.00 -999 ? >TRP~A 30 33.72 14.08 53.71 31.79 10.83 54.77 32.76 12.46 54.24 3 0 1000.00 -999 ? >LEU~A 31 31.89 16.92 47.15 31.99 18.52 48.58 31.94 17.72 47.87 3 0 1000.00 -999 ? >ILE~A 32 32.40 11.97 44.96 33.35 11.38 44.22 32.87 11.67 44.59 3 0 1000.00 -999 ? >ILE~A 33 29.17 10.53 48.88 29.46 9.64 49.86 29.31 10.09 49.37 3 0 1000.00 -999 ? >ASP~A 34 26.92 15.16 48.97 26.95 14.62 51.07 26.93 14.89 50.02 2 0 1000.00 -999 ? >LEU~A 35 27.65 16.50 44.04 27.77 18.43 45.02 27.71 17.47 44.53 3 0 1000.00 -999 ? >ASN~A 36 28.36 12.09 41.79 29.17 13.69 40.66 28.76 12.89 41.22 2 0 1000.00 -999 ? >LEU~A 37 27.04 8.64 45.14 28.82 8.00 44.03 27.93 8.32 44.59 3 0 1000.00 -999 ? >LYS.A 38 23.26 9.95 46.72 22.81 12.85 52.09 23.03 11.40 49.40 2 0 1000.00 -999 ? >GLY.A 39 19.67 9.76 45.47 20.27 9.35 45.07 19.97 9.55 45.27 1 0 1000.00 -999 ? >VAL.A 40 20.85 8.36 42.18 22.07 9.53 40.75 21.46 8.95 41.47 3 0 1000.00 -999 ? >ILE.A 41 23.43 4.41 42.84 24.81 4.63 42.31 24.12 4.52 42.58 3 0 1000.00 -999 ? >PRO.A 42 20.38 1.26 44.82 21.20 3.16 45.75 20.79 2.21 45.29 3 0 1000.00 -999 ? >LEU.A 43 24.91 4.13 49.02 25.74 5.88 47.89 25.32 5.00 48.45 3 0 1000.00 -999 ? >ASN.A 44 27.37 -0.85 50.21 26.89 -2.41 48.92 27.13 -1.63 49.56 2 0 1000.00 -999 ? >ASP.A 45 27.06 0.20 55.36 27.71 -1.81 55.34 27.39 -0.81 55.35 2 0 1000.00 -999 ? >LEU^A 46 31.50 -0.86 52.83 33.57 -1.30 53.14 32.54 -1.08 52.99 3 0 1000.00 -999 ? >LEU^A 47 31.47 3.85 49.24 29.36 4.27 49.20 30.42 4.06 49.22 3 0 1000.00 -999 ? >HIS^A 48 35.31 -0.61 47.29 34.91 -2.36 48.38 35.11 -1.48 47.84 3 0 1000.00 -999 ? >PHE^A 49 35.71 6.46 47.05 33.02 7.20 47.49 34.36 6.83 47.27 3 0 1000.00 -999 ? >ASP^A 50 40.53 2.75 43.07 40.22 0.76 43.78 40.37 1.75 43.42 2 0 1000.00 -999 ? >LEU^A 51 43.51 7.26 44.81 42.22 7.89 46.45 42.86 7.58 45.63 3 0 1000.00 -999 ? >LEU^A 52 43.31 6.05 39.05 42.37 4.10 39.19 42.84 5.07 39.12 3 0 1000.00 -999 ? >ASN^A 53 48.33 8.28 38.19 49.43 9.84 37.25 48.88 9.06 37.72 2 0 1000.00 -999 ? >ASN^A 54 43.75 11.05 35.63 43.06 11.69 33.76 43.41 11.37 34.69 2 0 1000.00 -999 ? >ASN.A 55 47.38 12.80 32.59 48.77 13.23 31.08 48.08 13.01 31.83 2 0 1000.00 -999 ? >GLY.A 56 49.56 13.72 36.92 48.74 13.52 36.96 49.15 13.62 36.94 1 0 1000.00 -999 ? >LYS^A 57 46.21 14.42 38.49 46.30 19.52 38.44 46.26 16.97 38.47 2 0 1000.00 -999 ? >VAL^A 58 43.99 12.22 40.67 44.01 12.09 42.86 44.00 12.16 41.77 3 0 1000.00 -999 ? >THR^A 59 41.02 10.24 39.33 40.34 9.60 37.39 40.68 9.92 38.36 2 0 1000.00 -999 ? >VAL^A 60 38.68 8.74 41.82 37.92 9.60 43.65 38.30 9.17 42.73 3 0 1000.00 -999 ? >HIS^A 61 36.92 3.54 39.40 35.67 2.23 38.34 36.29 2.89 38.87 3 0 1000.00 -999 ? >PHE^A 62 31.59 4.93 43.57 29.43 3.51 44.64 30.51 4.22 44.10 3 0 1000.00 -999 ? >SER^A 63 32.71 1.15 43.09 34.27 -0.69 43.55 33.49 0.23 43.32 2 0 1000.00 -999 ? >GLN.A 64 28.46 -0.37 45.58 27.02 0.95 46.29 27.74 0.29 45.93 2 0 1000.00 -999 ? >GLU.A 65 31.94 -5.09 47.85 33.36 -6.37 46.82 32.65 -5.73 47.34 2 0 1000.00 -999 ? >ASN.A 66 26.18 -6.99 45.88 26.97 -8.65 46.90 26.57 -7.82 46.39 2 0 1000.00 -999 ? >SER.A 67 26.50 -3.90 42.10 25.50 -1.70 41.99 26.00 -2.80 42.05 2 0 1000.00 -999 ? >SER.A 68 27.96 -3.19 38.80 26.45 -3.77 37.05 27.21 -3.48 37.92 2 0 1000.00 -999 ? >VAL.A 69 27.44 0.62 38.96 25.72 1.97 39.24 26.58 1.30 39.10 3 0 1000.00 -999 ? >GLU.A 70 31.91 0.19 39.06 33.64 -1.05 38.61 32.78 -0.43 38.84 2 0 1000.00 -999 ? >MET?A 71 32.02 5.94 38.26 29.78 9.44 39.22 30.90 7.69 38.74 2 0 1000.00 -999 ? >ALA.A 72 35.20 7.80 37.38 35.98 7.48 36.13 35.59 7.64 36.75 2 0 1000.00 -999 ? >ILE.A 73 34.93 11.70 39.96 34.21 11.41 40.48 34.57 11.55 40.22 3 0 1000.00 -999 ? >ASP.A 74 38.89 13.94 36.15 38.82 12.30 34.78 38.86 13.12 35.46 2 0 1000.00 -999 ? >LEU.A 75 39.69 15.32 41.70 37.99 14.73 42.81 38.84 15.02 42.26 3 0 1000.00 -999 ? >PRO.A 76 40.58 19.92 41.42 41.49 18.34 40.21 41.03 19.13 40.82 3 0 1000.00 -999 ? >PHE.A 77 42.91 17.41 44.77 40.91 18.83 46.06 41.91 18.12 45.41 3 0 1000.00 -999 ? >SER.A 78 48.01 16.34 42.08 49.30 18.37 42.33 48.66 17.36 42.20 2 0 1000.00 -999 ? >TYR.A 79 48.73 10.26 41.29 49.41 7.61 41.87 49.07 8.93 41.58 3 0 1000.00 -999 ? >SER.A 80 51.35 11.15 44.50 52.80 11.55 46.44 52.07 11.35 45.47 2 0 1000.00 -999 ? >THR.A 81 52.75 7.63 44.50 54.65 7.30 43.46 53.70 7.46 43.98 2 0 1000.00 -999 ? >ALA.A 82 52.62 7.89 48.25 53.40 8.92 49.07 53.01 8.41 48.66 2 0 1000.00 -999 ? >TYR.A 83 47.91 10.28 47.32 47.98 13.07 47.14 47.94 11.68 47.23 3 0 1000.00 -999 ? >PRO.A 84 45.53 6.58 50.71 47.19 5.73 49.48 46.36 6.16 50.09 3 0 1000.00 -999 ? >SER.A 85 45.95 3.18 46.38 45.77 0.82 46.27 45.86 2.00 46.33 2 0 1000.00 -999 ? >ARG^A 86 40.84 -0.55 47.12 38.52 -2.18 45.94 39.68 -1.37 46.53 2 0 1000.00 -999 ? >ILE^A 87 40.24 5.79 50.81 40.61 7.16 50.31 40.43 6.48 50.56 3 0 1000.00 -999 ? >PHE^A 88 37.18 1.05 52.29 38.36 -1.37 51.43 37.77 -0.16 51.86 3 0 1000.00 -999 ? >ALA^A 89 33.60 5.36 53.03 32.80 6.24 52.15 33.20 5.80 52.59 2 0 1000.00 -999 ? >PHE^A 90 32.04 1.69 57.57 30.80 -0.17 59.27 31.42 0.76 58.42 3 0 1000.00 -999 ? >ASP^A 91 27.33 4.53 56.48 25.65 5.40 57.46 26.49 4.97 56.97 2 0 1000.00 -999 ? >ASP.A 92 28.95 2.07 61.89 28.95 3.86 63.11 28.95 2.96 62.50 2 0 1000.00 -999 ? >GLY.A 93 24.49 3.69 61.06 25.09 4.11 61.29 24.79 3.90 61.18 1 0 1000.00 -999 ? >HIS.A 94 24.69 4.95 65.31 23.31 3.49 65.92 24.00 4.22 65.62 3 0 1000.00 -999 ? >ARG.A 95 31.02 8.20 65.47 29.93 8.77 68.36 30.47 8.49 66.92 2 0 1000.00 -999 ? >GLU^A 96 27.98 8.53 57.81 26.90 10.05 56.81 27.44 9.29 57.31 2 0 1000.00 -999 ? >THR^A 97 33.95 7.76 58.06 34.75 7.15 59.90 34.35 7.46 58.98 2 0 1000.00 -999 ? >ILE^A 98 36.92 9.00 54.50 36.91 9.78 53.44 36.91 9.39 53.97 3 0 1000.00 -999 ? >LEU^A 99 38.80 4.51 57.47 37.20 3.06 57.55 38.00 3.78 57.51 3 0 1000.00 -999 ? >LEU~A 100 43.49 3.09 55.25 44.95 4.57 54.87 44.22 3.83 55.06 3 0 1000.00 -999 ? >PRO~A 101 41.81 -0.08 51.90 41.55 0.13 54.06 41.68 0.03 52.98 3 0 1000.00 -999 ? >ALA~A 102 43.91 -1.60 56.77 45.35 -1.15 56.81 44.63 -1.38 56.79 2 0 1000.00 -999 ? >GLU~A 103 43.08 2.69 59.76 43.26 4.75 59.27 43.17 3.72 59.51 2 0 1000.00 -999 ? >MET?A 104 38.82 -1.86 58.83 35.54 -0.47 57.68 37.18 -1.17 58.25 2 0 1000.00 -999 ? >LEU~A 105 40.91 -5.15 61.40 41.60 -6.98 62.60 41.26 -6.06 62.00 3 0 1000.00 -999 ? >MET?B 1 38.37 3.34 83.30 40.69 1.45 86.08 39.53 2.39 84.69 2 0 1000.00 -999 ? >PHE~B 2 39.00 5.58 78.75 37.58 7.98 78.40 38.29 6.78 78.58 3 0 1000.00 -999 ? >GLU~B 3 46.26 5.74 78.14 47.88 4.82 77.14 47.07 5.28 77.64 2 0 1000.00 -999 ? >ARG~B 4 41.98 10.27 80.23 39.27 9.53 81.37 40.62 9.90 80.80 2 0 1000.00 -999 ? >PHE~B 5 43.66 11.89 73.82 41.45 13.57 73.83 42.56 12.73 73.83 3 0 1000.00 -999 ? >ASP~B 6 45.19 4.86 74.46 46.16 2.99 74.09 45.67 3.93 74.27 2 0 1000.00 -999 ? >SER~B 7 47.65 5.65 70.41 49.92 5.19 71.19 48.78 5.42 70.80 2 0 1000.00 -999 ? >ASP~B 8 46.79 0.92 71.22 48.88 0.68 71.71 47.84 0.80 71.46 2 0 1000.00 -999 ? >ARG~B 9 40.90 2.59 72.71 41.33 5.11 74.44 41.11 3.85 73.57 2 0 1000.00 -999 ? >SER^B 10 41.22 4.78 66.45 39.94 2.82 65.88 40.58 3.80 66.17 2 0 1000.00 -999 ? >ARG^B 11 45.19 9.22 67.37 47.52 9.45 69.37 46.35 9.34 68.37 2 0 1000.00 -999 ? >TYR^B 12 37.88 8.82 63.81 37.58 6.05 63.78 37.73 7.44 63.79 3 0 1000.00 -999 ? >ALA^B 13 39.04 14.27 62.60 40.01 14.93 61.74 39.53 14.60 62.17 2 0 1000.00 -999 ? >SER^B 14 35.54 15.60 62.07 35.50 17.81 62.90 35.52 16.70 62.49 2 0 1000.00 -999 ? >LEU~B 15 32.86 16.72 58.30 32.02 17.19 56.38 32.44 16.96 57.34 3 0 1000.00 -999 ? >GLY~B 16 34.07 20.29 60.35 34.75 19.79 60.22 34.41 20.04 60.28 1 0 1000.00 -999 ? >VAL~B 17 37.78 20.20 61.10 38.87 19.68 62.86 38.33 19.94 61.98 3 0 1000.00 -999 ? >VAL~B 18 38.93 18.58 57.88 39.04 16.59 57.06 38.99 17.58 57.47 3 0 1000.00 -999 ? >SER~B 19 37.25 21.37 55.98 35.14 21.60 56.89 36.19 21.49 56.44 2 0 1000.00 -999 ? >SER~B 20 38.95 24.23 57.80 37.27 23.95 59.50 38.11 24.09 58.65 2 0 1000.00 -999 ? >LEU~B 21 42.85 22.50 59.90 42.51 23.54 61.70 42.68 23.02 60.80 3 0 1000.00 -999 ? >PRO~B 22 46.53 23.33 56.90 44.77 21.97 56.76 45.65 22.65 56.83 3 0 1000.00 -999 ? >SER~B 23 45.94 17.79 57.10 45.31 16.68 55.08 45.63 17.24 56.09 2 0 1000.00 -999 ? >GLY~B 24 49.41 18.75 58.27 48.67 18.91 58.56 49.04 18.83 58.41 1 0 1000.00 -999 ? >LEU~B 25 47.22 22.20 60.67 46.93 23.76 62.10 47.07 22.98 61.39 3 0 1000.00 -999 ? >ILE~B 26 44.47 17.68 61.14 43.09 17.43 60.72 43.78 17.55 60.93 3 0 1000.00 -999 ? >ASP~B 27 49.21 15.39 61.18 48.52 13.95 59.76 48.87 14.67 60.47 2 0 1000.00 -999 ? >SER~B 28 49.99 18.25 64.48 51.13 19.65 63.06 50.56 18.95 63.77 2 0 1000.00 -999 ? >ILE~B 29 45.94 18.40 67.11 45.80 19.33 67.17 45.87 18.87 67.14 3 0 1000.00 -999 ? >TRP~B 30 45.46 13.35 64.87 43.27 12.38 67.97 44.36 12.86 66.42 3 0 1000.00 -999 ? >LEU~B 31 52.51 15.18 66.18 52.97 13.58 64.82 52.74 14.38 65.50 3 0 1000.00 -999 ? >ILE~B 32 50.65 18.66 69.92 50.59 20.10 70.07 50.62 19.38 70.00 3 0 1000.00 -999 ? >ILE~B 33 48.05 14.44 71.93 46.76 14.35 72.06 47.40 14.39 72.00 3 0 1000.00 -999 ? >ASP~B 34 51.85 11.18 70.26 50.07 9.98 69.91 50.96 10.58 70.08 2 0 1000.00 -999 ? >LEU~B 35 55.56 14.74 70.60 56.19 13.85 68.74 55.88 14.30 69.67 3 0 1000.00 -999 ? >ASN~B 36 54.38 18.02 73.77 56.17 18.86 72.99 55.28 18.44 73.38 2 0 1000.00 -999 ? >LEU~B 37 50.13 15.93 75.90 49.64 17.97 75.45 49.88 16.95 75.68 3 0 1000.00 -999 ? >LYS~B 38 51.33 11.90 76.84 47.96 8.47 77.35 49.65 10.19 77.09 2 0 1000.00 -999 ? >GLY~B 39 53.82 10.66 79.43 53.44 11.42 79.46 53.63 11.04 79.44 1 0 1000.00 -999 ? >VAL~B 40 54.14 14.19 80.64 55.29 15.50 79.36 54.72 14.84 80.00 3 0 1000.00 -999 ? >ILE~B 41 50.40 16.71 81.78 50.28 17.73 80.94 50.34 17.22 81.36 3 0 1000.00 -999 ? >PRO~B 42 47.81 14.85 85.14 48.30 13.89 83.21 48.06 14.37 84.17 3 0 1000.00 -999 ? >LEU~B 43 45.26 13.55 79.29 47.05 14.00 78.07 46.16 13.77 78.68 3 0 1000.00 -999 ? >ASN~B 44 40.92 16.61 80.57 39.02 17.08 81.36 39.97 16.85 80.97 2 0 1000.00 -999 ? >ASP~B 45 37.86 12.44 78.64 36.26 13.66 79.29 37.06 13.05 78.96 2 0 1000.00 -999 ? >LEU^B 46 37.22 17.19 76.75 36.32 18.97 75.90 36.77 18.08 76.33 3 0 1000.00 -999 ? >LEU^B 47 42.71 18.17 74.87 43.90 16.61 75.88 43.31 17.39 75.37 3 0 1000.00 -999 ? >HIS^B 48 39.73 23.30 76.05 38.06 23.05 77.31 38.89 23.17 76.68 3 0 1000.00 -999 ? >PHE^B 49 44.67 21.60 71.14 45.39 19.08 72.09 45.03 20.34 71.62 3 0 1000.00 -999 ? >ASP^B 50 43.80 28.68 71.49 42.41 28.72 73.03 43.10 28.70 72.26 2 0 1000.00 -999 ? >LEU^B 51 44.29 27.92 65.87 43.86 25.77 66.20 44.07 26.84 66.04 3 0 1000.00 -999 ? >LEU^B 52 47.38 32.07 68.83 46.42 32.07 70.73 46.90 32.07 69.78 3 0 1000.00 -999 ? >ASN^B 53 47.94 35.14 64.47 49.28 36.05 63.12 48.61 35.60 63.80 2 0 1000.00 -999 ? >ASN^B 54 52.74 33.08 66.94 54.84 33.40 67.17 53.79 33.24 67.06 2 0 1000.00 -999 ? >ASN~B 55 55.13 35.99 63.94 56.39 37.59 63.68 55.76 36.79 63.81 2 0 1000.00 -999 ? >GLY~B 56 51.99 34.64 60.51 52.12 34.13 61.16 52.06 34.38 60.84 1 0 1000.00 -999 ? >LYS^B 57 52.47 31.08 61.70 57.33 30.22 59.00 54.90 30.65 60.35 2 0 1000.00 -999 ? >VAL^B 58 50.12 29.07 63.93 48.47 27.69 63.43 49.29 28.38 63.68 3 0 1000.00 -999 ? >THR^B 59 50.79 28.70 67.62 52.06 29.76 68.99 51.43 29.23 68.30 2 0 1000.00 -999 ? >VAL^B 60 48.75 26.25 69.60 48.24 24.29 68.95 48.49 25.27 69.28 3 0 1000.00 -999 ? >HIS^B 61 47.85 29.61 73.87 49.17 31.23 74.15 48.51 30.42 74.01 3 0 1000.00 -999 ? >PHE^B 62 47.15 21.62 75.97 46.30 19.87 77.95 46.73 20.74 76.96 3 0 1000.00 -999 ? >SER^B 63 44.77 23.83 78.16 42.95 25.42 77.97 43.86 24.63 78.07 2 0 1000.00 -999 ? >GLN^B 64 43.87 19.83 81.03 44.70 17.87 81.14 44.29 18.85 81.08 2 0 1000.00 -999 ? >GLU~B 65 37.16 20.96 83.22 35.34 21.97 82.86 36.25 21.47 83.04 2 0 1000.00 -999 ? >ASN~B 66 39.85 19.11 86.01 37.93 19.23 86.91 38.89 19.17 86.46 2 0 1000.00 -999 ? >SER~B 67 44.06 21.48 85.36 45.99 21.11 83.91 45.03 21.29 84.64 2 0 1000.00 -999 ? >SER~B 68 46.29 24.51 85.53 47.70 24.11 87.39 47.00 24.31 86.46 2 0 1000.00 -999 ? >VAL~B 69 48.86 23.42 83.01 49.54 21.72 81.92 49.20 22.57 82.46 3 0 1000.00 -999 ? >GLU~B 70 47.44 27.10 81.17 45.90 28.47 80.82 46.67 27.79 81.00 2 0 1000.00 -999 ? >MET?B 71 51.29 25.04 77.01 53.15 21.37 75.92 52.22 23.20 76.47 2 0 1000.00 -999 ? >ALA~B 72 52.13 26.94 73.87 52.48 28.40 74.16 52.30 27.67 74.02 2 0 1000.00 -999 ? >ILE~B 73 53.18 23.69 70.51 52.94 22.90 71.00 53.06 23.30 70.76 3 0 1000.00 -999 ? >ASP~B 74 56.18 28.04 67.83 56.19 29.48 69.46 56.18 28.76 68.65 2 0 1000.00 -999 ? >LEU~B 75 52.72 24.71 64.43 51.87 22.93 65.35 52.29 23.82 64.89 3 0 1000.00 -999 ? >PRO~B 76 56.31 23.44 61.34 55.24 25.43 61.68 55.78 24.43 61.51 3 0 1000.00 -999 ? >PHE~B 77 51.10 23.86 59.55 51.89 21.17 59.51 51.50 22.51 59.53 3 0 1000.00 -999 ? >SER~B 78 50.89 29.59 58.35 50.49 29.64 56.00 50.69 29.61 57.17 2 0 1000.00 -999 ? >TYR~B 79 46.85 32.69 61.76 44.56 33.67 62.98 45.71 33.18 62.37 3 0 1000.00 -999 ? >SER~B 80 44.53 32.10 58.40 42.84 31.67 56.70 43.68 31.88 57.55 2 0 1000.00 -999 ? >THR~B 81 41.79 34.39 59.65 41.78 36.34 58.83 41.79 35.36 59.24 2 0 1000.00 -999 ? >ALA~B 82 39.37 31.68 58.66 38.97 31.45 57.20 39.17 31.56 57.93 2 0 1000.00 -999 ? >TYR~B 83 43.07 28.28 60.29 44.87 27.42 58.41 43.97 27.85 59.35 3 0 1000.00 -999 ? >PRO~B 84 39.13 25.79 63.46 38.93 28.02 63.25 39.03 26.90 63.36 3 0 1000.00 -999 ? >SER~B 85 39.85 29.87 67.03 38.05 31.38 67.30 38.95 30.62 67.16 2 0 1000.00 -999 ? >ARG^B 86 38.39 26.66 72.64 39.62 27.16 75.40 39.00 26.91 74.02 2 0 1000.00 -999 ? >ILE^B 87 40.05 22.47 67.28 40.99 22.45 66.20 40.52 22.46 66.74 3 0 1000.00 -999 ? >PHE^B 88 36.87 20.99 71.95 35.51 23.02 73.40 36.19 22.01 72.68 3 0 1000.00 -999 ? >ALA^B 89 40.40 16.70 71.10 41.79 16.34 71.20 41.10 16.52 71.15 2 0 1000.00 -999 ? >PHE^B 90 35.42 13.97 73.19 33.53 12.60 74.79 34.48 13.29 73.99 3 0 1000.00 -999 ? >ASP^B 91 39.69 10.49 74.31 39.96 8.40 74.53 39.82 9.44 74.42 2 0 1000.00 -999 ? >ASP~B 92 34.06 8.84 73.84 34.21 7.45 72.23 34.13 8.15 73.03 2 0 1000.00 -999 ? >GLY~B 93 36.79 5.51 75.67 36.84 5.71 74.90 36.82 5.61 75.29 1 0 1000.00 -999 ? >HIS~B 94 35.59 2.14 70.70 35.96 0.34 69.67 35.78 1.24 70.19 3 0 1000.00 -999 ? >ARG^B 95 34.15 5.80 67.19 32.40 3.64 65.65 33.27 4.72 66.42 2 0 1000.00 -999 ? >GLU^B 96 41.07 8.42 71.04 43.10 7.89 71.13 42.09 8.16 71.09 2 0 1000.00 -999 ? >THR^B 97 38.36 12.70 67.77 36.42 12.42 67.04 37.39 12.56 67.40 2 0 1000.00 -999 ? >ILE^B 98 40.92 16.38 66.13 42.22 16.90 66.04 41.57 16.64 66.09 3 0 1000.00 -999 ? >LEU^B 99 35.43 17.30 66.81 34.82 16.83 68.82 35.13 17.06 67.82 3 0 1000.00 -999 ? >LEU~B 100 34.33 22.35 65.26 35.38 23.15 63.53 34.86 22.75 64.39 3 0 1000.00 -999 ? >PRO~B 101 35.12 24.89 69.35 33.87 23.06 69.05 34.50 23.98 69.20 3 0 1000.00 -999 ? >ALA~B 102 30.12 23.63 67.76 29.91 24.42 66.48 30.01 24.03 67.12 2 0 1000.00 -999 ? >GLU~B 103 31.47 19.93 64.64 33.00 19.05 63.48 32.23 19.49 64.06 2 0 1000.00 -999 ? >MET?B 104 29.63 18.99 70.52 33.06 17.30 72.50 31.34 18.15 71.51 2 0 1000.00 -999 ? >MET?C 1 43.10 24.10 23.39 41.70 20.32 22.64 42.40 22.21 23.01 2 0 1000.00 -999 ? >PHE~C 2 40.47 28.31 26.28 38.24 29.96 26.46 39.36 29.13 26.37 3 0 1000.00 -999 ? >GLU~C 3 37.41 23.07 29.08 37.83 21.14 29.83 37.62 22.10 29.45 2 0 1000.00 -999 ? >ARG~C 4 33.71 29.98 29.79 34.94 32.35 28.29 34.32 31.16 29.04 2 0 1000.00 -999 ? >PHE~C 5 35.12 28.15 35.52 33.94 30.54 36.28 34.53 29.34 35.90 3 0 1000.00 -999 ? >ASP~C 6 40.65 24.79 31.99 41.83 23.10 31.56 41.24 23.94 31.77 2 0 1000.00 -999 ? >SER~C 7 41.04 22.73 36.12 40.56 20.37 35.80 40.80 21.55 35.96 2 0 1000.00 -999 ? >ASP~C 8 44.70 21.89 33.08 44.56 19.78 33.09 44.63 20.84 33.09 2 0 1000.00 -999 ? >ARG~C 9 43.28 27.59 31.41 40.62 29.13 31.72 41.95 28.36 31.57 2 0 1000.00 -999 ? >SER^C 10 45.49 28.13 38.03 47.40 29.33 37.13 46.44 28.73 37.58 2 0 1000.00 -999 ? >ARG^C 11 40.59 25.67 40.03 38.58 23.59 39.01 39.58 24.63 39.52 2 0 1000.00 -999 ? >TYR^C 12 45.15 32.57 42.06 47.69 31.95 40.98 46.42 32.26 41.52 3 0 1000.00 -999 ? >ALA^C 13 40.81 32.90 45.74 40.36 32.02 46.82 40.58 32.46 46.28 2 0 1000.00 -999 ? >SER~C 14 40.64 36.60 46.61 38.49 37.47 47.30 39.57 37.03 46.95 2 0 1000.00 -999 ? >LEU~C 15 42.34 39.42 50.09 43.08 40.36 51.95 42.71 39.89 51.02 3 0 1000.00 -999 ? >GLY~C 16 38.09 38.68 51.01 38.41 38.00 50.72 38.25 38.34 50.87 1 0 1000.00 -999 ? >VAL~C 17 37.05 35.15 50.16 36.27 34.03 48.42 36.66 34.59 49.29 3 0 1000.00 -999 ? >VAL~C 18 40.06 33.42 51.63 42.28 33.49 51.56 41.17 33.45 51.60 3 0 1000.00 -999 ? >SER~C 19 39.79 35.27 54.94 39.48 37.56 54.32 39.64 36.41 54.63 2 0 1000.00 -999 ? >SER~C 20 36.08 34.83 55.24 34.23 35.64 53.90 35.16 35.23 54.57 2 0 1000.00 -999 ? >LEU~C 21 34.76 30.93 52.69 32.93 31.40 51.76 33.85 31.16 52.22 3 0 1000.00 -999 ? >PRO~C 22 34.74 27.32 55.94 36.41 28.60 55.21 35.57 27.96 55.58 3 0 1000.00 -999 ? >SER~C 23 38.95 26.09 52.79 41.25 26.19 52.89 40.10 26.14 52.84 2 0 1000.00 -999 ? >GLY~C 24 36.53 23.22 52.49 36.34 24.03 52.34 36.44 23.62 52.42 1 0 1000.00 -999 ? >LEU~C 25 33.26 26.64 52.13 31.21 26.57 52.83 32.23 26.60 52.48 3 0 1000.00 -999 ? >ILE~C 26 37.43 28.03 48.97 38.31 29.25 48.89 37.87 28.64 48.93 3 0 1000.00 -999 ? >ASP~C 27 37.79 22.79 48.09 39.84 23.26 48.49 38.82 23.02 48.29 2 0 1000.00 -999 ? >SER~C 28 33.35 23.12 47.27 32.20 22.25 49.12 32.78 22.69 48.20 2 0 1000.00 -999 ? >ILE~C 29 33.09 27.40 44.87 31.82 27.98 44.97 32.46 27.69 44.92 3 0 1000.00 -999 ? >TRP~C 30 38.42 26.16 44.04 38.15 28.73 41.09 38.28 27.44 42.56 3 0 1000.00 -999 ? >LEU~C 31 34.13 20.13 44.16 36.28 19.84 44.63 35.20 19.98 44.40 3 0 1000.00 -999 ? >ILE~C 32 29.78 23.27 42.75 28.67 23.80 43.40 29.23 23.54 43.08 3 0 1000.00 -999 ? >ILE~C 33 33.08 24.68 38.82 33.50 26.00 38.43 33.29 25.34 38.63 3 0 1000.00 -999 ? >ASP~C 34 35.29 20.09 38.87 36.91 21.32 38.26 36.10 20.70 38.57 2 0 1000.00 -999 ? >LEU~C 35 31.28 17.42 40.59 33.00 16.64 41.60 32.14 17.03 41.09 3 0 1000.00 -999 ? >ASN~C 36 27.33 20.08 39.49 26.73 18.70 40.96 27.03 19.39 40.23 2 0 1000.00 -999 ? >LEU~C 37 29.14 23.51 36.21 27.61 24.22 37.69 28.37 23.86 36.95 3 0 1000.00 -999 ? >LYS~C 38 31.68 21.37 33.34 35.04 22.82 31.17 33.36 22.09 32.26 2 0 1000.00 -999 ? >GLY~C 39 30.60 18.83 30.80 30.06 19.38 31.16 30.33 19.11 30.98 1 0 1000.00 -999 ? >VAL~C 40 27.00 19.49 31.79 26.05 18.76 33.63 26.53 19.13 32.71 3 0 1000.00 -999 ? >ILE~C 41 25.11 23.79 31.51 24.97 23.84 33.05 25.04 23.82 32.28 3 0 1000.00 -999 ? >PRO~C 42 25.88 26.04 27.50 27.40 25.30 28.94 26.64 25.67 28.22 3 0 1000.00 -999 ? >LEU~C 43 30.82 27.61 31.81 30.31 26.33 33.44 30.57 26.97 32.63 3 0 1000.00 -999 ? >ASN~C 44 28.71 32.67 31.91 28.34 34.68 31.36 28.53 33.68 31.63 2 0 1000.00 -999 ? >ASP~C 45 34.06 34.15 31.31 33.40 36.18 31.23 33.73 35.17 31.27 2 0 1000.00 -999 ? >LEU^C 46 31.31 36.10 35.22 31.16 37.43 36.85 31.23 36.77 36.04 3 0 1000.00 -999 ? >LEU^C 47 30.17 31.23 37.85 30.56 29.92 36.19 30.36 30.58 37.02 3 0 1000.00 -999 ? >HIS^C 48 25.93 35.56 39.39 26.06 37.06 37.91 25.99 36.31 38.65 3 0 1000.00 -999 ? >PHE^C 49 28.65 29.90 42.98 29.80 28.44 40.95 29.23 29.17 41.97 3 0 1000.00 -999 ? >ASP^C 50 23.04 32.82 46.35 22.75 34.43 45.02 22.89 33.62 45.69 2 0 1000.00 -999 ? >LEU^C 51 26.66 31.16 50.53 28.54 30.38 49.53 27.60 30.77 50.03 3 0 1000.00 -999 ? >LEU^C 52 20.89 29.93 50.89 20.23 31.11 49.17 20.56 30.52 50.03 3 0 1000.00 -999 ? >ASN^C 53 20.73 29.53 56.42 20.71 28.33 58.22 20.72 28.93 57.32 2 0 1000.00 -999 ? >ASN^C 54 19.74 24.68 53.54 18.40 23.06 53.22 19.07 23.87 53.38 2 0 1000.00 -999 ? >ASN~C 55 17.98 22.97 58.29 15.91 23.15 58.58 16.94 23.06 58.44 2 0 1000.00 -999 ? >GLY~C 56 22.18 25.18 59.60 22.07 24.95 58.80 22.12 25.06 59.20 1 0 1000.00 -999 ? >LYS^C 57 23.85 23.65 56.54 24.34 19.26 59.08 24.10 21.46 57.81 2 0 1000.00 -999 ? >VAL^C 58 25.10 25.57 53.48 26.84 26.76 53.05 25.97 26.17 53.27 3 0 1000.00 -999 ? >THR^C 59 23.18 25.57 50.24 21.26 24.70 49.72 22.22 25.14 49.98 2 0 1000.00 -999 ? >VAL^C 60 24.64 27.02 47.12 26.73 26.94 46.62 25.68 26.98 46.87 3 0 1000.00 -999 ? >HIS^C 61 19.85 28.87 45.36 18.00 28.24 46.13 18.92 28.56 45.75 3 0 1000.00 -999 ? >PHE^C 62 25.31 27.84 39.12 26.14 28.33 36.46 25.72 28.08 37.79 3 0 1000.00 -999 ? >SER^C 63 23.21 30.98 38.22 22.41 33.07 39.28 22.81 32.02 38.75 2 0 1000.00 -999 ? >GLN~C 64 25.13 31.03 33.60 26.47 29.67 32.65 25.80 30.35 33.12 2 0 1000.00 -999 ? >GLU~C 65 23.89 38.32 32.21 24.92 40.18 32.25 24.41 39.25 32.23 2 0 1000.00 -999 ? >ASN~C 66 23.62 34.94 28.72 23.90 36.89 28.00 23.76 35.92 28.36 2 0 1000.00 -999 ? >SER~C 67 21.15 31.46 30.87 22.01 29.30 31.57 21.58 30.38 31.22 2 0 1000.00 -999 ? >SER~C 68 18.04 29.95 32.29 17.17 28.51 30.53 17.61 29.23 31.41 2 0 1000.00 -999 ? >VAL~C 69 19.82 27.41 34.42 21.12 25.73 34.26 20.47 26.57 34.34 3 0 1000.00 -999 ? >GLU^C 70 17.36 29.04 38.30 17.82 31.04 37.72 17.59 30.04 38.01 2 0 1000.00 -999 ? >MET?C 71 20.84 24.97 40.47 23.72 22.18 39.32 22.28 23.58 39.90 2 0 1000.00 -999 ? >ALA^C 72 20.64 24.39 44.20 19.31 24.39 44.92 19.98 24.39 44.56 2 0 1000.00 -999 ? >ILE^C 73 24.89 22.43 45.01 25.22 22.54 44.09 25.06 22.48 44.55 3 0 1000.00 -999 ? >ASP^C 74 21.97 20.18 49.74 20.00 20.93 49.36 20.99 20.56 49.55 2 0 1000.00 -999 ? >LEU^C 75 27.31 22.20 50.99 28.56 22.57 49.31 27.93 22.39 50.15 3 0 1000.00 -999 ? >PRO^C 76 29.24 18.23 52.60 27.31 19.21 53.33 28.27 18.72 52.96 3 0 1000.00 -999 ? >PHE^C 77 31.14 21.93 54.21 32.94 20.25 52.89 32.04 21.09 53.55 3 0 1000.00 -999 ? >SER^C 78 27.83 24.06 58.42 27.55 23.80 60.74 27.69 23.93 59.58 2 0 1000.00 -999 ? >TYR~C 79 24.43 29.14 57.04 23.81 31.82 56.58 24.12 30.48 56.81 3 0 1000.00 -999 ? >SER~C 80 27.44 30.51 59.49 29.33 31.84 60.09 28.38 31.18 59.79 2 0 1000.00 -999 ? >THR~C 81 25.91 34.03 59.36 25.20 34.46 61.31 25.56 34.25 60.33 2 0 1000.00 -999 ? >ALA~C 82 29.49 35.36 59.12 30.61 34.86 60.04 30.05 35.11 59.58 2 0 1000.00 -999 ? >TYR~C 83 30.14 31.39 55.82 31.36 29.25 57.16 30.75 30.32 56.49 3 0 1000.00 -999 ? >PRO~C 84 31.39 34.85 51.79 29.83 35.73 53.09 30.61 35.29 52.44 3 0 1000.00 -999 ? >SER~C 85 26.10 35.94 51.17 24.99 37.90 50.33 25.55 36.92 50.75 2 0 1000.00 -999 ? >ARG^C 86 25.02 37.97 45.59 25.75 40.91 44.77 25.39 39.44 45.18 2 0 1000.00 -999 ? >ILE^C 87 31.55 33.97 46.21 31.52 32.81 47.36 31.54 33.39 46.79 3 0 1000.00 -999 ? >PHE^C 88 30.72 37.16 41.37 28.46 38.85 41.18 29.59 38.00 41.28 3 0 1000.00 -999 ? >ALA^C 89 33.83 32.57 40.05 33.59 31.14 39.84 33.71 31.85 39.94 2 0 1000.00 -999 ? >PHE^C 90 36.29 36.60 36.44 36.94 38.18 34.22 36.61 37.39 35.33 3 0 1000.00 -999 ? >ASP^C 91 37.17 31.89 33.83 38.61 30.99 32.57 37.89 31.44 33.20 2 0 1000.00 -999 ? >ASP~C 92 40.56 36.83 33.44 42.43 36.05 34.05 41.50 36.44 33.75 2 0 1000.00 -999 ? >GLY~C 93 41.05 33.28 30.19 41.50 33.29 30.88 41.28 33.28 30.54 1 0 1000.00 -999 ? >HIS~C 94 45.36 34.69 32.01 44.95 36.69 32.49 45.15 35.69 32.25 3 0 1000.00 -999 ? >ARG^C 95 44.11 35.03 38.31 46.67 35.73 39.85 45.39 35.38 39.08 2 0 1000.00 -999 ? >GLU^C 96 39.61 29.60 35.99 40.12 27.57 35.75 39.86 28.58 35.87 2 0 1000.00 -999 ? >THR^C 97 39.38 33.44 40.57 40.59 35.20 40.81 39.99 34.32 40.69 2 0 1000.00 -999 ? >ILE^C 98 36.55 32.11 44.20 35.87 30.99 44.64 36.21 31.55 44.42 3 0 1000.00 -999 ? >LEU^C 99 36.66 37.64 43.97 36.21 38.00 41.85 36.43 37.82 42.91 3 0 1000.00 -999 ? >LEU~C 100 33.65 39.45 47.75 33.86 38.22 49.47 33.76 38.83 48.61 3 0 1000.00 -999 ? >PRO~C 101 29.31 39.62 45.05 31.30 40.58 44.90 30.31 40.10 44.98 3 0 1000.00 -999 ? >ALA~C 102 32.54 44.01 46.38 32.64 44.07 47.89 32.59 44.04 47.14 2 0 1000.00 -999 ? >GLU~C 103 37.02 41.87 46.79 37.86 40.03 47.44 37.44 40.95 47.12 2 0 1000.00 -999 ? >MET?C 104 34.82 43.21 41.16 33.90 40.32 39.79 34.36 41.76 40.48 2 0 1000.00 -999 ? >LEU~C 105 37.77 46.00 38.49 39.80 45.38 39.14 38.78 45.69 38.82 3 0 1000.00 -999 ? >GLU~C 106 34.12 49.85 35.45 35.73 51.16 34.80 34.92 50.51 35.12 2 0 1000.00 -999 ? >PHE~D 2 72.30 30.38 61.16 72.17 27.84 59.93 72.23 29.11 60.55 3 0 1000.00 -999 ? >GLU~D 3 67.35 28.85 64.35 65.76 28.94 65.78 66.55 28.90 65.06 2 0 1000.00 -999 ? >ARG~D 4 72.51 23.33 61.94 75.55 23.11 62.01 74.03 23.22 61.98 2 0 1000.00 -999 ? >PHE~D 5 67.46 21.47 61.28 68.93 19.47 59.97 68.19 20.47 60.63 3 0 1000.00 -999 ? >ASP~D 6 65.60 28.53 61.13 64.41 30.20 61.63 65.00 29.36 61.38 2 0 1000.00 -999 ? >SER~D 7 61.30 26.86 61.03 60.60 26.21 63.25 60.95 26.53 62.14 2 0 1000.00 -999 ? >ASP~D 8 61.39 31.52 59.82 59.88 31.95 61.29 60.64 31.73 60.55 2 0 1000.00 -999 ? >ARG~D 9 67.23 29.68 57.87 68.95 27.14 58.28 68.09 28.41 58.08 2 0 1000.00 -999 ? >SER^D 10 62.09 26.74 53.91 62.72 26.93 51.63 62.41 26.84 52.77 2 0 1000.00 -999 ? >ARG^D 11 61.03 22.82 57.84 61.20 22.98 60.90 61.12 22.90 59.37 2 0 1000.00 -999 ? >TYR^D 12 62.66 22.15 49.62 62.67 24.87 48.83 62.66 23.51 49.23 3 0 1000.00 -999 ? >ALA^D 13 61.64 16.59 50.87 60.36 15.90 51.08 61.00 16.24 50.97 2 0 1000.00 -999 ? >SER~D 14 63.69 14.97 48.11 64.74 12.99 49.01 64.21 13.98 48.56 2 0 1000.00 -999 ? >LEU~D 15 62.74 12.76 43.90 61.63 11.89 42.14 62.18 12.33 43.02 3 0 1000.00 -999 ? >GLY~D 16 62.88 9.57 46.98 62.48 10.25 47.26 62.68 9.91 47.12 1 0 1000.00 -999 ? >VAL~D 17 61.35 10.80 50.23 62.12 11.82 52.03 61.73 11.31 51.13 3 0 1000.00 -999 ? >VAL~D 18 58.20 12.42 48.86 57.68 14.05 47.49 57.94 13.24 48.17 3 0 1000.00 -999 ? >SER~D 19 57.58 9.26 46.82 58.79 9.83 44.83 58.18 9.55 45.82 2 0 1000.00 -999 ? >SER~D 20 57.61 6.71 49.54 59.98 6.90 49.97 58.80 6.81 49.76 2 0 1000.00 -999 ? >LEU~D 21 57.35 8.91 53.67 58.79 8.19 54.95 58.07 8.55 54.31 3 0 1000.00 -999 ? >PRO~D 22 52.37 7.73 54.47 53.52 9.37 53.50 52.94 8.55 53.99 3 0 1000.00 -999 ? >SER~D 23 52.91 13.56 54.30 51.97 14.85 52.55 52.44 14.20 53.43 2 0 1000.00 -999 ? >GLY~D 24 52.05 12.91 57.91 52.74 12.67 57.48 52.39 12.79 57.70 1 0 1000.00 -999 ? >LEU~D 25 55.61 9.73 57.67 55.60 7.94 58.79 55.60 8.84 58.23 3 0 1000.00 -999 ? >ILE~D 26 57.19 14.11 55.21 57.79 14.21 53.86 57.49 14.16 54.53 3 0 1000.00 -999 ? >ASP~D 27 54.09 16.51 58.90 53.18 17.49 57.18 53.64 17.00 58.04 2 0 1000.00 -999 ? >SER~D 28 56.54 14.08 61.77 55.09 12.18 61.69 55.82 13.13 61.73 2 0 1000.00 -999 ? >ILE~D 29 61.02 14.00 59.89 61.73 12.95 60.41 61.37 13.48 60.15 3 0 1000.00 -999 ? >TRP~D 30 59.15 18.57 57.65 62.92 19.56 57.19 61.04 19.07 57.42 3 0 1000.00 -999 ? >LEU~D 31 56.35 17.80 64.22 54.92 19.14 63.35 55.64 18.47 63.79 3 0 1000.00 -999 ? >ILE~D 32 60.66 14.39 65.63 60.95 13.01 65.77 60.81 13.70 65.70 3 0 1000.00 -999 ? >ILE~D 33 63.42 18.70 63.99 64.48 18.69 63.04 63.95 18.70 63.52 3 0 1000.00 -999 ? >ASP~D 34 59.76 22.02 65.44 60.48 22.72 63.52 60.12 22.37 64.48 2 0 1000.00 -999 ? >LEU~D 35 57.83 18.91 69.11 56.12 19.85 68.18 56.97 19.38 68.65 3 0 1000.00 -999 ? >ASN~D 36 61.49 16.00 70.50 59.72 15.13 71.26 60.61 15.57 70.88 2 0 1000.00 -999 ? >LEU~D 37 65.65 17.85 68.35 65.45 15.70 68.22 65.55 16.77 68.28 3 0 1000.00 -999 ? >LYS~D 38 65.53 22.11 68.76 63.64 25.86 64.87 64.58 23.99 66.82 2 0 1000.00 -999 ? >GLY~D 39 66.33 24.25 71.84 66.58 23.48 71.81 66.46 23.86 71.82 1 0 1000.00 -999 ? >VAL~D 40 67.26 21.14 73.88 65.77 19.67 74.45 66.52 20.40 74.16 3 0 1000.00 -999 ? >ILE~D 41 70.60 18.44 71.84 70.23 17.19 71.61 70.41 17.81 71.73 3 0 1000.00 -999 ? >PRO~D 42 74.56 20.82 70.95 72.51 21.21 70.15 73.53 21.01 70.55 3 0 1000.00 -999 ? >LEU~D 43 70.79 20.24 65.46 68.84 19.75 66.20 69.81 19.99 65.83 3 0 1000.00 -999 ? >ASN~D 44 75.05 17.68 63.01 76.16 16.81 64.59 75.61 17.24 63.80 2 0 1000.00 -999 ? >ASP~D 45 74.77 20.37 58.77 76.49 19.06 58.84 75.63 19.72 58.80 2 0 1000.00 -999 ? >LEU^D 46 74.01 15.45 58.53 73.59 14.19 56.80 73.80 14.82 57.66 3 0 1000.00 -999 ? >LEU^D 47 69.32 15.15 61.70 69.27 16.90 63.08 69.29 16.03 62.39 3 0 1000.00 -999 ? >HIS^D 48 72.24 9.72 61.15 74.20 9.89 60.40 73.22 9.81 60.78 3 0 1000.00 -999 ? >PHE^D 49 65.21 11.24 61.78 65.47 13.86 62.67 65.34 12.55 62.23 3 0 1000.00 -999 ? >ASP^D 50 66.55 4.28 62.26 68.54 4.16 61.53 67.55 4.22 61.89 2 0 1000.00 -999 ? >LEU^D 51 61.52 4.57 59.45 61.33 6.69 58.88 61.43 5.63 59.16 3 0 1000.00 -999 ? >LEU^D 52 62.34 0.87 64.14 64.48 1.07 64.26 63.41 0.97 64.20 3 0 1000.00 -999 ? >ASN^D 53 58.47 -2.50 62.25 56.53 -3.30 62.35 57.50 -2.90 62.30 2 0 1000.00 -999 ? >ASN^D 54 57.17 0.04 67.41 57.01 -0.26 69.50 57.09 -0.11 68.46 2 0 1000.00 -999 ? >ASN~D 55 53.83 -3.75 67.79 54.82 -4.93 69.20 54.33 -4.34 68.50 2 0 1000.00 -999 ? >GLY~D 56 52.91 -2.44 63.23 53.34 -1.95 63.71 53.13 -2.19 63.47 1 0 1000.00 -999 ? >LYS^D 57 53.58 1.20 64.03 50.49 2.16 68.18 52.04 1.68 66.10 2 0 1000.00 -999 ? >VAL^D 58 56.49 3.45 63.17 56.88 4.66 61.38 56.69 4.06 62.28 3 0 1000.00 -999 ? >THR^D 59 59.09 4.35 65.79 59.45 3.58 67.79 59.27 3.97 66.79 2 0 1000.00 -999 ? >VAL^D 60 61.68 6.91 64.93 61.29 8.70 63.78 61.49 7.81 64.36 3 0 1000.00 -999 ? >HIS^D 61 65.37 4.18 67.44 64.47 2.81 68.76 64.92 3.50 68.10 3 0 1000.00 -999 ? >PHE^D 62 67.57 12.26 66.89 69.58 14.22 67.09 68.57 13.24 66.99 3 0 1000.00 -999 ? >SER^D 63 70.93 10.20 66.31 71.80 8.25 65.25 71.37 9.23 65.78 2 0 1000.00 -999 ? >GLN~D 64 73.68 14.29 66.52 73.20 16.35 66.74 73.44 15.32 66.63 2 0 1000.00 -999 ? >GLU~D 65 77.91 11.63 61.96 78.75 12.85 60.29 78.33 12.24 61.13 2 0 1000.00 -999 ? >ASN~D 66 80.69 13.85 67.19 81.90 13.18 65.59 81.30 13.51 66.39 2 0 1000.00 -999 ? >SER~D 67 76.86 12.94 70.13 75.30 14.56 71.07 76.08 13.75 70.60 2 0 1000.00 -999 ? >SER~D 68 75.98 9.99 72.26 76.33 10.46 74.59 76.16 10.23 73.43 2 0 1000.00 -999 ? >VAL~D 69 72.58 11.65 72.61 72.02 13.68 73.35 72.30 12.67 72.98 3 0 1000.00 -999 ? >GLU~D 70 71.32 7.45 71.10 72.08 6.07 69.65 71.70 6.76 70.37 2 0 1000.00 -999 ? >MET?D 71 65.96 9.51 71.28 63.47 12.77 71.91 64.71 11.14 71.60 2 0 1000.00 -999 ? >ALA~D 72 63.22 7.03 70.40 63.26 5.70 71.08 63.24 6.36 70.74 2 0 1000.00 -999 ? >ILE~D 73 59.85 9.78 68.57 60.29 10.67 68.55 60.07 10.22 68.56 3 0 1000.00 -999 ? >ASP~D 74 56.17 5.32 70.06 57.45 3.93 71.05 56.81 4.63 70.56 2 0 1000.00 -999 ? >LEU~D 75 55.10 7.67 64.96 56.27 9.49 64.86 55.69 8.58 64.91 3 0 1000.00 -999 ? >PRO~D 76 50.58 9.30 65.76 51.43 7.20 65.93 51.00 8.25 65.85 3 0 1000.00 -999 ? >PHE~D 77 51.73 8.31 61.28 51.23 11.04 61.84 51.48 9.67 61.56 3 0 1000.00 -999 ? >SER~D 78 51.01 2.44 60.71 49.96 0.52 59.65 50.49 1.48 60.18 2 0 1000.00 -999 ? >TYR~D 79 56.40 -0.48 59.81 58.80 -1.30 58.68 57.60 -0.89 59.24 3 0 1000.00 -999 ? >SER~D 80 54.94 -0.43 55.97 54.37 -0.15 53.62 54.66 -0.29 54.80 2 0 1000.00 -999 ? >THR~D 81 57.99 -2.36 54.67 57.87 -4.47 55.03 57.93 -3.41 54.85 2 0 1000.00 -999 ? >ALA~D 82 57.51 -0.14 51.64 56.17 0.35 51.10 56.84 0.11 51.37 2 0 1000.00 -999 ? >TYR~D 83 57.17 3.50 55.22 54.49 4.33 55.46 55.83 3.92 55.34 3 0 1000.00 -999 ? >PRO~D 84 61.96 5.85 53.46 61.98 3.61 53.57 61.97 4.73 53.52 3 0 1000.00 -999 ? >SER~D 85 64.50 2.36 56.72 66.43 1.08 56.19 65.46 1.72 56.46 2 0 1000.00 -999 ? >ARG^D 86 70.29 4.12 57.40 72.86 4.86 55.73 71.57 4.49 56.56 2 0 1000.00 -999 ? >ILE^D 87 64.85 9.67 56.08 63.35 9.50 56.35 64.10 9.59 56.22 3 0 1000.00 -999 ? >PHE^D 88 70.68 11.15 56.14 72.56 9.05 56.29 71.62 10.10 56.21 3 0 1000.00 -999 ? >ALA^D 89 67.68 15.75 57.59 66.82 16.22 58.74 67.25 15.99 58.16 2 0 1000.00 -999 ? >PHE^D 90 71.95 18.43 54.39 74.24 19.83 53.58 73.10 19.13 53.98 3 0 1000.00 -999 ? >ASP^D 91 70.43 22.25 58.25 70.01 24.28 58.46 70.22 23.27 58.35 2 0 1000.00 -999 ? >ASP~D 92 72.37 23.22 52.61 71.08 24.72 51.88 71.72 23.97 52.25 2 0 1000.00 -999 ? >GLY~D 93 72.45 26.70 55.89 71.82 26.61 55.36 72.14 26.66 55.63 1 0 1000.00 -999 ? >HIS~D 94 70.72 28.67 51.74 71.96 27.82 50.28 71.34 28.24 51.01 3 0 1000.00 -999 ? >ARG^D 95 66.97 23.44 49.53 65.33 22.53 47.11 66.15 22.99 48.32 2 0 1000.00 -999 ? >GLU^D 96 66.47 23.78 56.95 65.17 24.46 58.43 65.82 24.12 57.69 2 0 1000.00 -999 ? >THR^D 97 65.88 18.95 53.36 66.61 19.21 51.34 66.24 19.08 52.35 2 0 1000.00 -999 ? >ILE^D 98 63.32 15.18 54.81 62.42 14.76 55.85 62.87 14.97 55.33 3 0 1000.00 -999 ? >LEU^D 99 67.40 13.68 51.11 69.24 14.70 51.79 68.32 14.19 51.45 3 0 1000.00 -999 ? >LEU~D 100 66.83 8.40 50.48 64.72 7.88 50.46 65.77 8.14 50.47 3 0 1000.00 -999 ? >PRO~D 101 70.13 6.97 53.92 70.30 8.47 52.26 70.21 7.72 53.09 3 0 1000.00 -999 ? >ALA~D 102 71.32 7.34 48.60 70.43 6.33 47.91 70.87 6.83 48.26 2 0 1000.00 -999 ? >GLU~D 103 68.01 10.54 47.03 66.00 11.09 47.42 67.01 10.81 47.23 2 0 1000.00 -999 ? >MET?D 104 73.35 12.48 49.56 72.90 14.18 52.27 73.12 13.33 50.92 2 0 1000.00 -999 ? >LEU~D 105 76.25 15.22 47.22 74.84 16.23 45.90 75.54 15.73 46.56 3 0 1000.00 -999 ?