REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-APR-09 3H9X COMPND UNCHARACTERIZED PROTEIN PSPTO_3016; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; SOURCE 3 ORGANISM_TAXID: 323; SOURCE 4 STRAIN: DC3000; SOURCE 5 GENE: PSPTO3016, PSPTO_3016; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET 21-23C AUTHOR J.SEETHARAMAN,S.LEW,F.FOROUHAR,H.HAMILTON,R.XIAO,C.CICCOSANTI, AUTHOR 2 E.L.FOOTE,L.ZHAO,J.K.EVERETT,R.NAIR,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 44 8 HET MSE A 86 8 HET MSE B 1 8 HET MSE B 44 8 HET MSE B 86 8 HET MSE C 1 8 HET MSE C 44 8 HET MSE C 86 8 HET MSE D 1 8 HET MSE D 44 8 HET MSE D 86 8 >MET?A 1 18.20 51.47 63.39 17.33 55.05 61.18 17.76 53.26 62.28 2 0 1000.00 -999 ? >ASN~A 2 14.26 49.06 64.38 13.42 50.41 65.79 13.84 49.74 65.08 2 0 1000.00 -999 ? >ARG~A 3 8.15 48.65 60.44 7.98 48.18 57.42 8.06 48.41 58.93 2 0 1000.00 -999 ? >GLN~A 4 8.55 51.85 66.35 7.66 53.79 66.44 8.10 52.82 66.40 2 0 1000.00 -999 ? >GLN~A 5 14.47 53.45 66.62 16.36 52.60 67.05 15.41 53.02 66.84 2 0 1000.00 -999 ? >PHE~A 6 13.06 54.91 58.75 12.74 56.09 56.24 12.90 55.50 57.49 3 0 1000.00 -999 ? >ILE~A 7 8.15 55.78 60.78 7.43 55.67 61.32 7.79 55.72 61.05 3 0 1000.00 -999 ? >ASP~A 8 10.36 58.22 65.20 8.80 57.11 66.11 9.58 57.67 65.65 2 0 1000.00 -999 ? >TYR~A 9 15.50 60.61 61.56 17.46 62.22 60.40 16.48 61.41 60.98 3 0 1000.00 -999 ? >ALA~A 10 11.37 61.30 59.32 10.76 60.31 58.34 11.07 60.81 58.83 2 0 1000.00 -999 ? >GLN~A 11 6.52 62.86 62.94 5.14 63.92 61.71 5.83 63.39 62.32 2 0 1000.00 -999 ? >LYS~A 12 10.69 65.05 63.25 8.65 66.02 67.70 9.67 65.53 65.48 2 0 1000.00 -999 ? >LYS~A 13 13.52 65.94 60.86 16.63 66.26 58.89 15.07 66.10 59.88 2 0 1000.00 -999 ? >TYR~A 14 12.89 65.12 56.56 15.63 64.62 56.19 14.26 64.87 56.37 3 0 1000.00 -999 ? >ASP.A 15 7.45 68.14 59.42 5.69 68.64 60.44 6.57 68.39 59.93 2 0 1000.00 -999 ? >THR.A 16 6.57 64.00 56.85 7.64 63.53 55.01 7.11 63.77 55.93 2 0 1000.00 -999 ? >LYS.A 17 3.69 61.59 57.45 -1.22 60.44 55.16 1.23 61.01 56.30 2 0 1000.00 -999 ? >PRO.A 18 3.92 57.36 58.38 4.15 58.61 56.56 4.04 57.98 57.47 3 0 1000.00 -999 ? >ASP.A 19 2.13 57.81 51.90 0.49 59.05 51.66 1.31 58.43 51.78 2 0 1000.00 -999 ? >HIS.A 20 0.76 53.10 54.76 1.85 53.51 56.50 1.30 53.31 55.63 3 0 1000.00 -999 ? >PRO.A 21 2.03 54.60 48.38 0.35 53.42 49.20 1.19 54.01 48.79 3 0 1000.00 -999 ? >TRP.A 22 1.86 48.68 45.96 4.76 51.07 47.09 3.31 49.88 46.52 3 0 1000.00 -999 ? >GLU.A 23 -4.70 47.17 47.80 -3.65 48.11 46.18 -4.18 47.64 46.99 2 0 1000.00 -999 ? >LYS.A 24 -1.92 44.56 49.54 -1.32 41.17 45.52 -1.62 42.86 47.53 2 0 1000.00 -999 ? >PHE.A 25 2.64 44.57 49.83 2.97 42.49 48.01 2.81 43.53 48.92 3 0 1000.00 -999 ? >PRO.A 26 -1.35 45.73 55.06 0.27 46.99 54.25 -0.54 46.36 54.66 3 0 1000.00 -999 ? >ASP.A 27 4.72 46.42 55.97 4.17 45.41 57.68 4.44 45.92 56.83 2 0 1000.00 -999 ? >TYR.A 28 5.58 47.38 50.89 6.61 44.84 50.28 6.09 46.11 50.59 3 0 1000.00 -999 ? >ALA^A 29 5.44 52.93 53.38 5.53 53.24 54.86 5.48 53.08 54.12 2 0 1000.00 -999 ? >VAL^A 30 6.70 55.78 51.19 5.54 55.66 49.31 6.12 55.72 50.25 3 0 1000.00 -999 ? >PHE^A 31 8.92 58.35 54.43 8.42 56.74 56.66 8.67 57.54 55.55 3 0 1000.00 -999 ? >ARG^A 32 4.43 60.71 49.20 1.79 61.67 47.98 3.11 61.19 48.59 2 0 1000.00 -999 ? >HIS.A 33 9.88 66.47 48.97 11.91 65.97 49.05 10.89 66.22 49.01 3 0 1000.00 -999 ? >SER.A 34 4.25 67.82 49.94 2.46 68.93 51.12 3.35 68.37 50.53 2 0 1000.00 -999 ? >ASP.A 35 6.96 70.42 46.92 7.59 71.30 48.72 7.28 70.86 47.82 2 0 1000.00 -999 ? >ASN.A 36 7.52 67.59 43.31 9.15 67.14 44.57 8.34 67.37 43.94 2 0 1000.00 -999 ? >ASP.A 37 3.69 64.13 45.01 2.10 65.43 45.59 2.90 64.78 45.30 2 0 1000.00 -999 ? >LYS.A 38 8.41 62.89 44.96 11.47 65.46 40.06 9.94 64.17 42.51 2 0 1000.00 -999 ? >TRP^A 39 6.66 58.81 46.22 6.07 55.00 45.46 6.36 56.90 45.84 3 0 1000.00 -999 ? >TYR^A 40 12.38 61.77 50.79 11.35 62.24 53.37 11.86 62.00 52.08 3 0 1000.00 -999 ? >ALA^A 41 12.31 57.03 51.03 12.32 57.56 52.46 12.32 57.29 51.75 2 0 1000.00 -999 ? >LEU^A 42 10.85 52.93 49.22 9.44 51.50 48.41 10.15 52.21 48.82 3 0 1000.00 -999 ? >LEU^A 43 9.55 52.11 54.99 9.77 51.44 57.00 9.66 51.77 55.99 3 0 1000.00 -999 ? >MET?A 44 9.44 47.81 53.15 9.90 47.69 48.89 9.67 47.75 51.02 2 0 1000.00 -999 ? >ASP^A 45 8.14 44.24 55.92 8.31 42.38 56.88 8.23 43.31 56.40 2 0 1000.00 -999 ? >ILE^A 46 11.36 42.41 51.32 12.14 43.36 50.64 11.75 42.88 50.98 3 0 1000.00 -999 ? >PRO^A 47 9.94 37.87 51.16 11.57 38.87 52.29 10.75 38.37 51.73 3 0 1000.00 -999 ? >ALA.A 48 15.65 38.24 53.15 16.33 37.45 54.26 15.99 37.85 53.71 2 0 1000.00 -999 ? >GLU~A 49 13.85 35.27 49.27 12.96 33.93 47.84 13.40 34.60 48.55 2 0 1000.00 -999 ? >LYS~A 50 14.88 38.98 47.60 10.69 36.92 45.99 12.79 37.95 46.80 2 0 1000.00 -999 ? >ILE~A 51 18.12 42.20 49.21 17.68 43.03 50.23 17.90 42.61 49.72 3 0 1000.00 -999 ? >GLY~A 52 20.67 38.12 48.49 20.21 38.22 49.08 20.44 38.17 48.78 1 0 1000.00 -999 ? >ILE.A 53 20.57 38.62 53.36 20.70 38.35 54.06 20.63 38.48 53.71 3 0 1000.00 -999 ? >ASN.A 54 21.03 32.88 52.96 22.75 33.41 54.13 21.89 33.15 53.54 2 0 1000.00 -999 ? >GLY.A 55 18.03 32.38 55.89 17.71 32.60 55.13 17.87 32.49 55.51 1 0 1000.00 -999 ? >ASP.A 56 13.50 30.50 55.68 11.49 30.59 54.91 12.49 30.54 55.30 2 0 1000.00 -999 ? >LYS.A 57 13.64 35.16 57.39 18.78 38.50 58.58 16.21 36.83 57.99 2 0 1000.00 -999 ? >ARG^A 58 8.72 37.77 56.12 7.34 39.26 53.83 8.03 38.52 54.98 2 0 1000.00 -999 ? >VAL^A 59 13.98 41.94 56.79 15.62 41.33 55.46 14.80 41.64 56.13 3 0 1000.00 -999 ? >ASP^A 60 12.54 46.29 58.32 10.51 45.88 58.74 11.53 46.08 58.53 2 0 1000.00 -999 ? >VAL^A 61 14.74 47.84 54.45 14.92 46.28 52.86 14.83 47.06 53.66 3 0 1000.00 -999 ? >ILE^A 62 14.76 52.61 54.18 15.20 53.22 55.31 14.98 52.92 54.74 3 0 1000.00 -999 ? >ASP^A 63 14.29 52.15 48.55 14.70 50.15 48.00 14.50 51.15 48.28 2 0 1000.00 -999 ? >LEU^A 64 17.98 56.19 50.36 17.40 56.20 52.46 17.69 56.19 51.41 3 0 1000.00 -999 ? >LYS^A 65 17.90 57.90 46.15 16.61 59.76 41.16 17.26 58.83 43.66 2 0 1000.00 -999 ? >VAL.A 66 21.55 58.65 45.50 22.34 56.78 46.30 21.94 57.72 45.90 3 0 1000.00 -999 ? >GLN.A 67 24.25 62.42 43.51 25.35 63.17 45.16 24.80 62.79 44.34 2 0 1000.00 -999 ? >PRO.A 68 23.99 59.29 38.63 24.21 58.01 40.44 24.10 58.65 39.54 3 0 1000.00 -999 ? >GLU.A 69 29.15 60.13 41.25 27.68 61.63 40.93 28.41 60.88 41.09 2 0 1000.00 -999 ? >LEU~A 70 27.34 57.72 45.23 28.43 59.45 45.90 27.89 58.58 45.57 3 0 1000.00 -999 ? >VAL~A 71 25.71 53.62 43.75 23.84 53.21 42.72 24.77 53.42 43.23 3 0 1000.00 -999 ? >GLY~A 72 28.72 51.48 42.92 28.61 51.95 43.58 28.66 51.71 43.25 1 0 1000.00 -999 ? >SER~A 73 30.74 52.56 45.98 30.46 54.97 45.94 30.60 53.76 45.96 2 0 1000.00 -999 ? >LEU~A 74 26.55 53.38 48.30 26.34 55.44 48.93 26.44 54.41 48.61 3 0 1000.00 -999 ? >ARG~A 75 24.61 48.78 44.17 24.37 46.71 41.94 24.49 47.75 43.06 2 0 1000.00 -999 ? >LYS.A 76 30.19 47.92 48.49 34.73 50.56 45.90 32.46 49.24 47.19 2 0 1000.00 -999 ? >LYS.A 77 29.50 48.83 52.10 30.13 54.78 54.06 29.82 51.80 53.08 2 0 1000.00 -999 ? >PRO.A 78 29.68 46.94 55.98 28.46 46.73 54.14 29.07 46.84 55.06 3 0 1000.00 -999 ? >GLY.A 79 24.33 46.60 54.92 24.62 46.73 54.17 24.48 46.66 54.55 1 0 1000.00 -999 ? >ILE^A 80 24.59 49.58 51.23 24.82 50.97 51.14 24.71 50.28 51.19 3 0 1000.00 -999 ? >TYR^A 81 21.83 44.40 50.36 22.73 43.03 52.64 22.28 43.72 51.50 3 0 1000.00 -999 ? >PRO^A 82 22.57 45.15 44.60 21.41 46.65 45.74 21.99 45.90 45.17 3 0 1000.00 -999 ? >ALA.A 83 17.84 48.82 44.84 17.57 50.01 43.93 17.70 49.41 44.39 2 0 1000.00 -999 ? >TYR.A 84 13.60 44.74 46.59 11.56 42.84 46.42 12.58 43.79 46.51 3 0 1000.00 -999 ? >HIS.A 85 9.74 46.09 44.46 8.50 44.40 44.64 9.12 45.24 44.55 3 0 1000.00 -999 ? >MET?A 86 13.30 50.66 42.34 11.10 52.80 43.85 12.20 51.73 43.09 2 0 1000.00 -999 ? >ASN.A 87 15.63 53.08 38.88 16.92 53.18 37.21 16.27 53.13 38.05 2 0 1000.00 -999 ? >LYS.A 88 19.13 50.30 40.36 18.47 44.84 38.74 18.80 47.57 39.55 2 0 1000.00 -999 ? >GLU.A 89 21.66 52.29 36.47 21.28 52.59 34.42 21.47 52.44 35.44 2 0 1000.00 -999 ? >HIS.A 90 18.82 57.17 39.07 19.54 58.18 37.39 19.18 57.67 38.23 3 0 1000.00 -999 ? >TRP^A 91 15.64 55.06 42.58 13.86 56.76 45.66 14.75 55.91 44.12 3 0 1000.00 -999 ? >ILE^A 92 20.97 52.92 47.73 22.09 52.02 47.78 21.53 52.47 47.76 3 0 1000.00 -999 ? >THR^A 93 18.42 49.59 49.51 17.10 47.91 49.09 17.76 48.75 49.30 2 0 1000.00 -999 ? >VAL^A 94 19.64 49.96 53.10 20.67 51.71 53.95 20.15 50.83 53.53 3 0 1000.00 -999 ? >LEU^A 95 19.88 45.83 55.44 18.98 44.62 56.95 19.43 45.23 56.19 3 0 1000.00 -999 ? >LEU.A 96 16.01 48.71 58.98 15.33 50.70 58.58 15.67 49.71 58.78 3 0 1000.00 -999 ? >ASN.A 97 17.33 45.48 62.30 15.49 46.37 62.92 16.41 45.92 62.61 2 0 1000.00 -999 ? >GLY.A 98 21.68 46.10 60.11 21.72 46.69 60.64 21.70 46.40 60.38 1 0 1000.00 -999 ? >PRO.A 99 25.52 45.78 58.19 24.76 46.72 60.05 25.14 46.25 59.12 3 0 1000.00 -999 ? >LEU.A 100 24.03 50.77 57.52 25.12 52.39 56.57 24.58 51.58 57.05 3 0 1000.00 -999 ? >GLY~A 101 25.16 53.24 61.34 24.72 53.30 60.68 24.94 53.27 61.01 1 0 1000.00 -999 ? >ALA~A 102 22.19 55.47 62.19 21.59 55.65 63.58 21.89 55.56 62.89 2 0 1000.00 -999 ? >LYS~A 103 24.47 58.48 61.57 30.15 59.78 61.91 27.31 59.13 61.74 2 0 1000.00 -999 ? >GLU~A 104 26.52 55.67 56.35 27.76 57.08 55.35 27.14 56.38 55.85 2 0 1000.00 -999 ? >ILE~A 105 20.95 55.44 58.29 20.12 54.28 58.43 20.53 54.86 58.36 3 0 1000.00 -999 ? >HIS~A 106 20.21 59.98 61.05 19.42 59.12 62.79 19.81 59.55 61.92 3 0 1000.00 -999 ? >SER~A 107 22.93 61.52 56.04 24.94 60.15 55.92 23.93 60.84 55.98 2 0 1000.00 -999 ? >LEU~A 108 21.90 57.62 53.29 23.64 56.47 52.65 22.77 57.05 52.97 3 0 1000.00 -999 ? >ILE~A 109 17.49 59.97 55.65 16.38 58.92 55.69 16.93 59.44 55.67 3 0 1000.00 -999 ? >GLU~A 110 20.42 65.89 54.34 18.60 67.01 54.57 19.51 66.45 54.45 2 0 1000.00 -999 ? >ASP~A 111 22.03 62.08 50.24 23.89 62.85 50.91 22.96 62.47 50.57 2 0 1000.00 -999 ? >SER~A 112 17.76 61.32 49.08 16.10 59.54 48.86 16.93 60.43 48.97 2 0 1000.00 -999 ? >PHE~A 113 14.54 65.61 52.24 12.45 67.38 52.83 13.50 66.49 52.53 3 0 1000.00 -999 ? >GLN~A 114 19.27 68.04 50.48 17.94 69.68 50.75 18.60 68.86 50.62 2 0 1000.00 -999 ? >LEU~A 115 18.58 63.42 45.49 20.00 63.60 43.87 19.29 63.51 44.68 3 0 1000.00 -999 ? >THR~A 116 14.24 64.98 45.26 13.92 63.02 46.10 14.08 64.00 45.68 2 0 1000.00 -999 ? >ARG.A 117 13.42 71.18 48.33 11.88 70.83 50.97 12.65 71.00 49.65 2 0 1000.00 -999 ? >MET?B 1 37.65 51.73 62.71 38.54 51.11 66.91 38.10 51.42 64.81 2 0 1000.00 -999 ? >ASN~B 2 41.59 51.74 60.12 42.41 53.59 60.80 42.00 52.66 60.46 2 0 1000.00 -999 ? >ARG~B 3 47.76 48.05 61.33 47.97 45.07 62.05 47.86 46.56 61.69 2 0 1000.00 -999 ? >GLN~B 4 47.26 54.76 61.92 48.14 55.60 63.67 47.70 55.18 62.80 2 0 1000.00 -999 ? >GLN~B 5 41.32 55.54 63.29 39.43 55.58 62.34 40.37 55.56 62.81 2 0 1000.00 -999 ? >PHE~B 6 42.82 48.89 67.72 43.17 47.07 69.79 43.00 47.98 68.75 3 0 1000.00 -999 ? >ILE~B 7 47.71 51.15 67.74 48.43 51.62 67.43 48.07 51.39 67.59 3 0 1000.00 -999 ? >ASP~B 8 45.40 56.14 68.21 46.95 56.59 66.83 46.18 56.37 67.52 2 0 1000.00 -999 ? >TYR~B 9 40.31 53.68 71.85 38.36 53.21 73.79 39.34 53.44 72.82 3 0 1000.00 -999 ? >ALA~B 10 44.46 51.95 73.38 45.08 50.68 72.85 44.77 51.32 73.11 2 0 1000.00 -999 ? >GLN~B 11 49.26 55.98 73.39 50.65 55.29 74.85 49.95 55.64 74.12 2 0 1000.00 -999 ? >LYS~B 12 45.06 57.06 75.27 47.06 61.54 74.40 46.06 59.30 74.84 2 0 1000.00 -999 ? >LYS~B 13 42.25 55.16 77.02 39.19 53.44 78.12 40.72 54.30 77.57 2 0 1000.00 -999 ? >TYR~B 14 42.96 50.87 77.97 40.24 50.29 77.67 41.60 50.58 77.82 3 0 1000.00 -999 ? >ASP.B 15 48.33 54.80 79.62 50.08 55.98 79.67 49.21 55.39 79.65 2 0 1000.00 -999 ? >THR.B 16 49.26 50.83 76.81 48.22 48.93 77.10 48.74 49.88 76.95 2 0 1000.00 -999 ? >LYS.B 17 52.16 50.47 74.37 57.13 47.95 74.22 54.65 49.21 74.29 2 0 1000.00 -999 ? >PRO.B 18 51.97 49.65 70.13 51.73 48.47 71.98 51.85 49.06 71.06 3 0 1000.00 -999 ? >ASP.B 19 53.82 43.90 73.09 55.46 44.19 74.33 54.64 44.05 73.71 2 0 1000.00 -999 ? >HIS.B 20 55.18 44.69 67.64 54.06 46.44 67.33 54.62 45.57 67.49 3 0 1000.00 -999 ? >PRO.B 21 54.00 39.40 71.54 55.67 39.71 70.13 54.84 39.56 70.83 3 0 1000.00 -999 ? >TRP.B 22 54.22 34.85 67.02 51.30 36.78 68.78 52.76 35.81 67.90 3 0 1000.00 -999 ? >GLU.B 23 60.77 36.04 64.94 59.74 34.90 66.45 60.25 35.47 65.69 2 0 1000.00 -999 ? >LYS.B 24 58.00 36.57 61.85 57.46 31.52 60.30 57.73 34.04 61.08 2 0 1000.00 -999 ? >PHE.B 25 53.43 36.78 61.73 53.14 34.29 60.53 53.28 35.54 61.13 3 0 1000.00 -999 ? >PRO.B 26 57.35 42.10 60.76 55.74 41.83 62.23 56.54 41.97 61.49 3 0 1000.00 -999 ? >ASP.B 27 51.26 43.12 61.01 51.78 44.29 59.41 51.52 43.71 60.21 2 0 1000.00 -999 ? >TYR.B 28 50.44 38.82 63.89 49.46 37.25 61.79 49.95 38.03 62.84 3 0 1000.00 -999 ? >ALA^B 29 50.53 43.29 68.01 50.43 44.78 67.71 50.48 44.03 67.86 2 0 1000.00 -999 ? >VAL^B 30 49.26 42.38 71.49 50.47 40.63 72.11 49.87 41.51 71.80 3 0 1000.00 -999 ? >PHE^B 31 47.00 46.34 72.58 47.50 47.75 70.22 47.25 47.05 71.40 3 0 1000.00 -999 ? >ARG^B 32 51.54 42.52 76.80 54.19 41.83 78.16 52.87 42.17 77.48 2 0 1000.00 -999 ? >HIS.B 33 46.05 44.50 82.17 44.01 44.33 81.68 45.03 44.41 81.92 3 0 1000.00 -999 ? >SER.B 34 51.66 46.00 83.05 53.43 47.55 83.61 52.55 46.78 83.33 2 0 1000.00 -999 ? >ASP.B 35 48.98 44.21 86.62 48.31 46.21 86.72 48.64 45.21 86.67 2 0 1000.00 -999 ? >ASN.B 36 48.48 39.77 85.44 46.82 40.74 84.52 47.65 40.25 84.98 2 0 1000.00 -999 ? >ASP.B 37 52.31 40.03 81.60 53.88 41.09 82.57 53.10 40.56 82.08 2 0 1000.00 -999 ? >LYS.B 38 47.60 39.43 80.48 44.60 35.88 84.75 46.10 37.65 82.62 2 0 1000.00 -999 ? >TRP^B 39 49.38 39.01 76.23 49.99 36.83 73.02 49.68 37.92 74.62 3 0 1000.00 -999 ? >TYR^B 40 43.58 44.29 77.13 44.55 46.87 76.59 44.06 45.58 76.86 3 0 1000.00 -999 ? >ALA^B 41 43.65 42.65 72.69 43.62 44.16 72.62 43.63 43.40 72.66 2 0 1000.00 -999 ? >LEU^B 42 45.16 39.38 69.64 46.61 38.09 68.66 45.88 38.74 69.15 3 0 1000.00 -999 ? >LEU^B 43 46.44 44.38 66.63 46.17 45.96 65.22 46.30 45.17 65.93 3 0 1000.00 -999 ? >MET?B 44 46.55 41.01 63.39 46.20 37.09 64.97 46.37 39.05 64.18 2 0 1000.00 -999 ? >ASP^B 45 47.87 42.16 59.02 47.69 42.30 56.94 47.78 42.23 57.98 2 0 1000.00 -999 ? >ILE^B 46 44.71 37.18 59.14 43.93 36.92 60.28 44.32 37.05 59.71 3 0 1000.00 -999 ? >PRO^B 47 46.17 35.26 55.04 44.52 36.69 55.51 45.35 35.98 55.27 3 0 1000.00 -999 ? >ALA.B 48 40.43 37.16 54.60 39.73 37.86 53.44 40.08 37.51 54.02 2 0 1000.00 -999 ? >GLU~B 49 42.30 32.44 53.37 43.22 30.61 52.74 42.76 31.53 53.05 2 0 1000.00 -999 ? >LYS~B 50 41.26 32.35 57.46 45.47 30.11 56.19 43.36 31.23 56.82 2 0 1000.00 -999 ? >ILE~B 51 37.97 35.06 59.79 38.42 36.33 60.15 38.19 35.69 59.97 3 0 1000.00 -999 ? >GLY~B 52 35.47 32.74 56.31 35.91 33.33 56.17 35.69 33.04 56.24 1 0 1000.00 -999 ? >ILE.B 53 35.51 37.44 54.85 35.37 37.97 54.31 35.44 37.70 54.58 3 0 1000.00 -999 ? >ASN.B 54 35.09 34.78 49.72 33.34 36.03 49.73 34.22 35.41 49.73 2 0 1000.00 -999 ? >GLY.B 55 38.05 37.35 48.13 38.37 36.75 48.63 38.21 37.05 48.38 1 0 1000.00 -999 ? >ASP.B 56 42.60 36.50 46.47 44.60 35.84 46.87 43.60 36.17 46.67 2 0 1000.00 -999 ? >LYS.B 57 42.41 39.87 50.09 37.23 42.19 52.69 39.82 41.03 51.39 2 0 1000.00 -999 ? >ARG^B 58 47.32 39.78 52.99 48.72 38.28 55.28 48.02 39.03 54.13 2 0 1000.00 -999 ? >VAL^B 59 42.03 41.98 56.57 40.41 40.51 56.52 41.22 41.24 56.55 3 0 1000.00 -999 ? >ASP^B 60 43.41 45.11 59.98 45.44 45.36 59.43 44.42 45.24 59.70 2 0 1000.00 -999 ? >VAL^B 61 41.22 42.13 62.90 41.10 40.06 62.10 41.16 41.10 62.50 3 0 1000.00 -999 ? >ILE^B 62 41.20 43.76 67.39 40.75 45.04 67.52 40.98 44.40 67.46 3 0 1000.00 -999 ? >ASP^B 63 41.75 38.42 69.17 41.35 37.13 67.55 41.55 37.78 68.36 2 0 1000.00 -999 ? >LEU^B 64 38.01 41.62 72.17 38.56 43.57 71.37 38.28 42.59 71.77 3 0 1000.00 -999 ? >LYS^B 65 38.13 38.42 75.42 39.50 34.58 79.10 38.81 36.50 77.26 2 0 1000.00 -999 ? >VAL.B 66 34.49 38.06 76.36 33.68 38.07 74.33 34.08 38.07 75.35 3 0 1000.00 -999 ? >GLN.B 67 31.79 37.67 80.61 30.66 39.47 80.65 31.22 38.57 80.63 2 0 1000.00 -999 ? >PRO.B 68 32.10 31.96 79.63 31.88 33.13 77.76 31.99 32.55 78.69 3 0 1000.00 -999 ? >GLU.B 69 26.92 34.64 79.38 28.36 34.98 80.88 27.64 34.81 80.13 2 0 1000.00 -999 ? >LEU~B 70 28.70 37.37 75.59 27.59 38.66 76.91 28.14 38.01 76.25 3 0 1000.00 -999 ? >VAL~B 71 30.38 34.42 72.42 32.26 33.34 72.45 31.32 33.88 72.43 3 0 1000.00 -999 ? >GLY~B 72 27.39 32.77 70.79 27.49 33.57 70.95 27.44 33.17 70.87 1 0 1000.00 -999 ? >SER~B 73 25.33 35.98 70.55 25.56 36.86 72.79 25.44 36.42 71.67 2 0 1000.00 -999 ? >LEU~B 74 29.49 38.49 70.41 29.67 39.90 72.02 29.58 39.19 71.22 3 0 1000.00 -999 ? >ARG~B 75 31.48 32.92 67.80 31.79 30.06 66.77 31.64 31.49 67.29 2 0 1000.00 -999 ? >LYS.B 76 25.87 36.47 65.31 21.33 35.07 68.75 23.60 35.77 67.03 2 0 1000.00 -999 ? >LYS.B 77 26.51 40.15 64.72 25.82 44.30 69.40 26.16 42.23 67.06 2 0 1000.00 -999 ? >PRO.B 78 26.28 42.98 61.46 27.55 41.23 62.00 26.91 42.11 61.73 3 0 1000.00 -999 ? >GLY.B 79 31.67 41.94 61.58 31.39 41.30 61.99 31.53 41.62 61.78 1 0 1000.00 -999 ? >ILE^B 80 31.44 39.72 65.77 31.20 40.19 67.07 31.32 39.96 66.42 3 0 1000.00 -999 ? >TYR^B 81 34.25 36.93 61.34 33.32 38.48 59.19 33.79 37.70 60.27 3 0 1000.00 -999 ? >PRO^B 82 33.57 31.89 64.31 34.70 33.57 65.23 34.13 32.73 64.77 3 0 1000.00 -999 ? >ALA.B 83 38.27 33.64 67.58 38.55 33.28 69.02 38.41 33.46 68.30 2 0 1000.00 -999 ? >TYR.B 84 42.52 33.70 63.15 44.57 32.85 61.46 43.54 33.27 62.30 3 0 1000.00 -999 ? >HIS.B 85 46.40 32.35 65.24 47.64 31.87 63.62 47.02 32.11 64.43 3 0 1000.00 -999 ? >MET?B 86 42.83 32.14 70.28 44.99 34.39 71.69 43.91 33.26 70.98 2 0 1000.00 -999 ? >ASN.B 87 40.53 29.87 73.84 39.25 28.36 74.59 39.89 29.12 74.21 2 0 1000.00 -999 ? >LYS.B 88 37.01 30.10 70.69 37.77 26.44 66.31 37.39 28.27 68.50 2 0 1000.00 -999 ? >GLU.B 89 34.51 27.25 74.06 34.91 25.49 75.15 34.71 26.37 74.61 2 0 1000.00 -999 ? >HIS.B 90 37.29 31.60 77.52 36.58 30.45 79.12 36.94 31.03 78.32 3 0 1000.00 -999 ? >TRP^B 91 40.45 34.06 74.21 42.19 37.58 74.57 41.32 35.82 74.39 3 0 1000.00 -999 ? >ILE^B 92 35.07 37.85 70.21 33.97 37.54 69.37 34.52 37.70 69.79 3 0 1000.00 -999 ? >THR^B 93 37.62 38.24 66.45 38.96 37.22 65.09 38.29 37.73 65.77 2 0 1000.00 -999 ? >VAL^B 94 36.34 41.66 65.37 35.28 43.11 66.65 35.81 42.39 66.01 3 0 1000.00 -999 ? >LEU^B 95 36.12 42.19 60.67 37.00 43.12 58.96 36.56 42.65 59.81 3 0 1000.00 -999 ? >LEU.B 96 39.91 46.64 61.92 40.60 47.06 63.92 40.26 46.85 62.92 3 0 1000.00 -999 ? >ASN.B 97 38.58 48.39 57.65 40.40 49.33 58.24 39.49 48.86 57.94 2 0 1000.00 -999 ? >GLY.B 98 34.24 46.58 59.04 34.19 47.29 59.39 34.22 46.93 59.22 1 0 1000.00 -999 ? >PRO.B 99 30.43 44.60 59.52 31.16 46.70 59.65 30.80 45.65 59.59 3 0 1000.00 -999 ? >LEU.B 100 31.90 45.98 64.39 30.82 45.68 66.26 31.36 45.83 65.33 3 0 1000.00 -999 ? >GLY~B 101 30.72 50.43 65.15 31.16 49.87 65.47 30.94 50.15 65.31 1 0 1000.00 -999 ? >ALA~B 102 33.65 52.15 66.86 34.24 53.52 66.46 33.94 52.84 66.66 2 0 1000.00 -999 ? >LYS~B 103 31.37 52.74 69.89 25.67 53.52 70.91 28.52 53.13 70.40 2 0 1000.00 -999 ? >GLU~B 104 29.40 46.79 69.32 28.19 46.40 71.02 28.79 46.59 70.17 2 0 1000.00 -999 ? >ILE~B 105 34.94 48.58 68.38 35.77 48.25 67.26 35.35 48.41 67.82 3 0 1000.00 -999 ? >HIS~B 106 35.62 52.91 71.47 36.40 54.19 70.01 36.01 53.55 70.74 3 0 1000.00 -999 ? >SER~B 107 32.95 48.86 74.84 30.95 48.18 73.63 31.95 48.52 74.24 2 0 1000.00 -999 ? >LEU~B 108 34.03 44.81 72.35 32.29 43.73 71.56 33.16 44.27 71.95 3 0 1000.00 -999 ? >ILE~B 109 38.41 47.98 73.60 39.53 47.61 72.62 38.97 47.79 73.11 3 0 1000.00 -999 ? >GLU~B 110 35.45 49.05 79.54 37.25 49.72 80.48 36.35 49.38 80.01 2 0 1000.00 -999 ? >ASP~B 111 33.91 43.76 77.65 32.03 44.64 78.09 32.97 44.20 77.87 2 0 1000.00 -999 ? >SER~B 112 38.20 42.47 77.40 39.90 41.59 75.85 39.05 42.03 76.62 2 0 1000.00 -999 ? >PHE~B 113 41.36 47.08 80.13 43.42 48.37 81.51 42.39 47.73 80.82 3 0 1000.00 -999 ? >GLN~B 114 36.65 46.36 83.03 37.97 47.28 84.42 37.31 46.82 83.73 2 0 1000.00 -999 ? >LEU~B 115 37.41 39.98 80.74 36.02 38.54 81.55 36.71 39.26 81.15 3 0 1000.00 -999 ? >THR~B 116 41.76 40.43 82.27 42.08 40.44 80.14 41.92 40.43 81.20 2 0 1000.00 -999 ? >ARG.B 117 42.48 45.72 86.80 43.99 48.03 85.43 43.24 46.87 86.11 2 0 1000.00 -999 ? >MET?C 1 40.28 59.65 19.12 39.40 56.09 21.34 39.84 57.87 20.23 2 0 1000.00 -999 ? >ASN~C 2 36.35 62.06 18.14 35.49 60.71 16.74 35.92 61.39 17.44 2 0 1000.00 -999 ? >ARG~C 3 30.27 62.56 22.09 30.10 63.09 25.11 30.18 62.82 23.60 2 0 1000.00 -999 ? >GLN~C 4 30.60 59.27 16.19 29.68 57.36 16.14 30.14 58.32 16.17 2 0 1000.00 -999 ? >GLN~C 5 36.50 57.63 15.92 38.39 58.45 15.45 37.45 58.04 15.69 2 0 1000.00 -999 ? >PHE~C 6 35.12 56.27 23.82 34.80 55.11 26.33 34.96 55.69 25.08 3 0 1000.00 -999 ? >ILE~C 7 30.21 55.43 21.84 29.48 55.53 21.30 29.85 55.48 21.57 3 0 1000.00 -999 ? >ASP~C 8 32.38 52.93 17.43 30.83 54.02 16.49 31.61 53.48 16.96 2 0 1000.00 -999 ? >TYR~C 9 37.51 50.53 21.07 39.47 48.92 22.26 38.49 49.72 21.67 3 0 1000.00 -999 ? >ALA~C 10 33.38 49.90 23.34 32.78 50.91 24.30 33.08 50.41 23.82 2 0 1000.00 -999 ? >GLN~C 11 28.51 48.35 19.74 27.12 47.31 20.98 27.82 47.83 20.36 2 0 1000.00 -999 ? >LYS~C 12 32.67 46.11 19.45 30.61 45.11 15.03 31.64 45.61 17.24 2 0 1000.00 -999 ? >LYS~C 13 35.51 45.24 21.84 38.60 44.89 23.81 37.05 45.06 22.82 2 0 1000.00 -999 ? >TYR~C 14 34.89 46.12 26.16 37.64 46.58 26.50 36.26 46.35 26.33 3 0 1000.00 -999 ? >ASP.C 15 29.42 43.09 23.34 27.65 42.60 22.33 28.54 42.85 22.83 2 0 1000.00 -999 ? >THR.C 16 28.60 47.27 25.86 29.69 47.77 27.68 29.14 47.52 26.77 2 0 1000.00 -999 ? >LYS.C 17 25.73 49.69 25.25 20.82 50.92 27.56 23.27 50.31 26.40 2 0 1000.00 -999 ? >PRO.C 18 25.98 53.91 24.26 26.21 52.68 26.09 26.09 53.29 25.18 3 0 1000.00 -999 ? >ASP.C 19 24.22 53.55 30.75 22.57 52.33 31.01 23.39 52.94 30.88 2 0 1000.00 -999 ? >HIS.C 20 22.86 58.24 27.85 23.94 57.80 26.12 23.40 58.02 26.98 3 0 1000.00 -999 ? >PRO.C 21 24.14 56.80 34.25 22.47 57.99 33.41 23.31 57.40 33.83 3 0 1000.00 -999 ? >TRP.C 22 24.04 62.75 36.59 26.92 60.33 35.47 25.48 61.54 36.03 3 0 1000.00 -999 ? >GLU.C 23 17.48 64.29 34.76 18.53 63.36 36.39 18.01 63.83 35.58 2 0 1000.00 -999 ? >LYS.C 24 20.27 66.86 32.97 20.91 70.31 36.95 20.59 68.58 34.96 2 0 1000.00 -999 ? >PHE.C 25 24.84 66.81 32.66 25.19 68.92 34.46 25.02 67.87 33.56 3 0 1000.00 -999 ? >PRO.C 26 20.80 65.62 27.47 22.43 64.36 28.28 21.61 64.99 27.87 3 0 1000.00 -999 ? >ASP.C 27 26.87 64.86 26.51 26.31 65.85 24.81 26.59 65.36 25.66 2 0 1000.00 -999 ? >TYR.C 28 27.74 63.97 31.62 28.79 66.51 32.20 28.27 65.24 31.91 3 0 1000.00 -999 ? >ALA^C 29 27.56 58.39 29.19 27.65 58.06 27.72 27.60 58.22 28.46 2 0 1000.00 -999 ? >VAL^C 30 28.81 55.56 31.41 27.64 55.72 33.29 28.23 55.64 32.35 3 0 1000.00 -999 ? >PHE^C 31 30.98 52.93 28.20 30.49 54.52 25.96 30.73 53.73 27.08 3 0 1000.00 -999 ? >ARG^C 32 26.50 50.68 33.49 23.85 49.73 34.71 25.18 50.20 34.10 2 0 1000.00 -999 ? >HIS.C 33 31.91 44.88 33.75 33.95 45.35 33.67 32.93 45.11 33.71 3 0 1000.00 -999 ? >SER.C 34 26.26 43.57 32.84 24.44 42.47 31.68 25.35 43.02 32.26 2 0 1000.00 -999 ? >ASP.C 35 28.97 40.98 35.87 29.60 40.08 34.07 29.28 40.53 34.97 2 0 1000.00 -999 ? >ASN.C 36 29.58 43.85 39.44 31.23 44.27 38.15 30.41 44.06 38.79 2 0 1000.00 -999 ? >ASP.C 37 25.75 47.32 37.71 24.15 46.03 37.15 24.95 46.67 37.43 2 0 1000.00 -999 ? >LYS.C 38 30.50 48.53 37.72 33.54 45.99 42.65 32.02 47.26 40.19 2 0 1000.00 -999 ? >TRP^C 39 28.75 52.59 36.39 28.20 56.41 37.14 28.48 54.50 36.76 3 0 1000.00 -999 ? >TYR^C 40 34.43 49.53 31.86 33.39 49.03 29.29 33.91 49.28 30.58 3 0 1000.00 -999 ? >ALA^C 41 34.41 54.27 31.56 34.42 53.72 30.15 34.41 53.99 30.85 2 0 1000.00 -999 ? >LEU^C 42 32.99 58.41 33.34 31.57 59.85 34.14 32.28 59.13 33.74 3 0 1000.00 -999 ? >LEU^C 43 31.64 59.15 27.58 31.88 59.80 25.55 31.76 59.47 26.56 3 0 1000.00 -999 ? >MET?C 44 31.61 63.49 29.35 32.04 63.69 33.59 31.83 63.59 31.47 2 0 1000.00 -999 ? >ASP^C 45 30.30 67.04 26.55 30.49 68.88 25.56 30.40 67.96 26.06 2 0 1000.00 -999 ? >ILE^C 46 33.55 68.88 31.10 34.34 67.94 31.77 33.95 68.41 31.44 3 0 1000.00 -999 ? >PRO^C 47 32.17 73.44 31.21 33.78 72.41 30.08 32.98 72.93 30.64 3 0 1000.00 -999 ? >ALA.C 48 37.87 73.00 29.20 38.55 73.77 28.08 38.21 73.38 28.64 2 0 1000.00 -999 ? >GLU~C 49 36.12 76.05 33.04 35.24 77.37 34.48 35.68 76.71 33.76 2 0 1000.00 -999 ? >LYS~C 50 37.12 72.35 34.76 32.97 74.47 36.38 35.04 73.41 35.57 2 0 1000.00 -999 ? >ILE~C 51 40.33 69.07 33.18 39.88 68.22 32.18 40.10 68.64 32.68 3 0 1000.00 -999 ? >GLY~C 52 42.91 73.14 33.83 42.45 73.04 33.24 42.68 73.09 33.53 1 0 1000.00 -999 ? >ILE.C 53 42.78 72.58 28.97 42.90 72.86 28.27 42.84 72.72 28.62 3 0 1000.00 -999 ? >ASN.C 54 43.28 78.33 29.31 45.01 77.79 28.12 44.15 78.06 28.71 2 0 1000.00 -999 ? >GLY.C 55 40.27 78.81 26.37 39.96 78.59 27.13 40.12 78.70 26.75 1 0 1000.00 -999 ? >ASP.C 56 35.76 80.73 26.57 33.74 80.66 27.36 34.75 80.69 26.97 2 0 1000.00 -999 ? >LYS.C 57 35.87 76.05 24.92 40.98 72.68 23.77 38.43 74.36 24.34 2 0 1000.00 -999 ? >ARG^C 58 30.93 73.51 26.27 29.56 72.02 28.60 30.25 72.76 27.43 2 0 1000.00 -999 ? >VAL^C 59 36.15 69.27 25.61 37.82 69.89 26.92 36.99 69.58 26.27 3 0 1000.00 -999 ? >ASP^C 60 34.66 64.91 24.15 32.64 65.36 23.74 33.65 65.14 23.95 2 0 1000.00 -999 ? >VAL^C 61 36.88 63.40 28.02 37.07 64.98 29.56 36.98 64.19 28.79 3 0 1000.00 -999 ? >ILE^C 62 36.87 58.63 28.35 37.30 57.99 27.24 37.08 58.31 27.80 3 0 1000.00 -999 ? >ASP^C 63 36.44 59.17 33.97 36.88 61.16 34.50 36.66 60.16 34.24 2 0 1000.00 -999 ? >LEU^C 64 40.09 55.09 32.20 39.50 55.06 30.12 39.79 55.07 31.16 3 0 1000.00 -999 ? >LYS^C 65 40.01 53.41 36.43 38.71 51.61 41.48 39.36 52.51 38.96 2 0 1000.00 -999 ? >VAL.C 66 43.65 52.65 37.08 44.46 54.50 36.23 44.05 53.57 36.65 3 0 1000.00 -999 ? >GLN.C 67 46.33 48.88 39.13 47.41 48.11 37.46 46.87 48.50 38.29 2 0 1000.00 -999 ? >PRO.C 68 46.14 52.08 43.93 46.36 53.32 42.11 46.25 52.70 43.02 3 0 1000.00 -999 ? >GLU.C 69 51.28 51.16 41.31 49.81 49.68 41.65 50.54 50.42 41.48 2 0 1000.00 -999 ? >LEU~C 70 49.46 53.54 37.30 50.53 51.80 36.65 49.99 52.67 36.98 3 0 1000.00 -999 ? >VAL~C 71 47.87 57.66 38.75 46.02 58.10 39.77 46.94 57.88 39.26 3 0 1000.00 -999 ? >GLY~C 72 50.89 59.80 39.53 50.78 59.32 38.88 50.84 59.56 39.21 1 0 1000.00 -999 ? >SER~C 73 52.90 58.67 36.48 52.62 56.25 36.58 52.76 57.46 36.53 2 0 1000.00 -999 ? >LEU~C 74 48.68 57.84 34.19 48.45 55.78 33.57 48.57 56.81 33.88 3 0 1000.00 -999 ? >ARG~C 75 46.82 62.51 38.27 46.57 64.62 40.47 46.70 63.57 39.37 2 0 1000.00 -999 ? >LYS.C 76 52.36 63.28 33.92 56.89 60.63 36.50 54.63 61.95 35.21 2 0 1000.00 -999 ? >LYS.C 77 51.65 62.32 30.32 52.22 56.35 28.42 51.94 59.34 29.37 2 0 1000.00 -999 ? >PRO.C 78 51.84 64.16 26.41 50.61 64.38 28.25 51.23 64.27 27.33 3 0 1000.00 -999 ? >GLY.C 79 46.48 64.55 27.49 46.77 64.43 28.24 46.62 64.49 27.86 1 0 1000.00 -999 ? >ILE^C 80 46.74 61.61 31.22 46.95 60.22 31.32 46.85 60.92 31.27 3 0 1000.00 -999 ? >TYR^C 81 44.02 66.83 32.03 44.93 68.17 29.73 44.47 67.50 30.88 3 0 1000.00 -999 ? >PRO^C 82 44.77 66.14 37.82 43.61 64.63 36.69 44.19 65.38 37.25 3 0 1000.00 -999 ? >ALA.C 83 40.02 62.51 37.62 39.73 61.34 38.54 39.88 61.93 38.08 2 0 1000.00 -999 ? >TYR.C 84 35.81 66.61 35.85 33.77 68.52 36.00 34.79 67.57 35.93 3 0 1000.00 -999 ? >HIS.C 85 31.95 65.31 38.01 30.72 67.00 37.82 31.34 66.15 37.91 3 0 1000.00 -999 ? >MET?C 86 35.48 60.73 40.19 33.24 58.60 38.74 34.36 59.67 39.46 2 0 1000.00 -999 ? >ASN.C 87 37.82 58.35 43.63 39.12 58.26 45.31 38.47 58.30 44.47 2 0 1000.00 -999 ? >LYS.C 88 41.33 61.09 42.11 40.72 66.61 43.67 41.02 63.85 42.89 2 0 1000.00 -999 ? >GLU.C 89 43.87 59.11 46.03 43.50 58.84 48.08 43.69 58.97 47.06 2 0 1000.00 -999 ? >HIS.C 90 40.98 54.24 43.50 41.70 53.24 45.20 41.34 53.74 44.35 3 0 1000.00 -999 ? >TRP^C 91 37.80 56.32 39.97 35.98 54.58 36.93 36.89 55.45 38.45 3 0 1000.00 -999 ? >ILE^C 92 43.11 58.37 34.78 44.24 59.25 34.70 43.67 58.81 34.74 3 0 1000.00 -999 ? >THR^C 93 40.58 61.69 32.96 39.27 63.38 33.34 39.92 62.53 33.15 2 0 1000.00 -999 ? >VAL^C 94 41.78 61.25 29.37 42.79 59.48 28.55 42.29 60.37 28.96 3 0 1000.00 -999 ? >LEU^C 95 42.03 65.35 26.98 41.13 66.55 25.46 41.58 65.95 26.22 3 0 1000.00 -999 ? >LEU.C 96 38.13 62.46 23.50 37.41 60.48 23.93 37.77 61.47 23.71 3 0 1000.00 -999 ? >ASN.C 97 39.46 65.63 20.12 37.60 64.75 19.52 38.53 65.19 19.82 2 0 1000.00 -999 ? >GLY.C 98 43.81 65.00 22.31 43.84 64.40 21.79 43.82 64.70 22.05 1 0 1000.00 -999 ? >PRO.C 99 47.67 65.35 24.20 46.88 64.37 22.36 47.28 64.86 23.28 3 0 1000.00 -999 ? >LEU.C 100 46.13 60.35 24.94 47.21 58.74 25.93 46.67 59.55 25.43 3 0 1000.00 -999 ? >GLY~C 101 47.22 57.84 21.16 46.79 57.79 21.81 47.00 57.81 21.49 1 0 1000.00 -999 ? >ALA~C 102 44.24 55.62 20.35 43.60 55.43 18.94 43.92 55.53 19.64 2 0 1000.00 -999 ? >LYS~C 103 46.49 52.60 20.98 52.16 51.24 20.61 49.32 51.92 20.80 2 0 1000.00 -999 ? >GLU~C 104 48.60 55.48 26.16 49.82 54.05 27.19 49.21 54.77 26.68 2 0 1000.00 -999 ? >ILE~C 105 43.02 55.69 24.24 42.19 56.83 24.09 42.61 56.26 24.17 3 0 1000.00 -999 ? >HIS~C 106 42.24 51.14 21.55 41.46 51.98 19.80 41.85 51.56 20.67 3 0 1000.00 -999 ? >SER~C 107 44.96 49.63 26.57 47.00 50.98 26.65 45.98 50.31 26.61 2 0 1000.00 -999 ? >LEU~C 108 43.99 53.58 29.27 45.74 54.72 29.91 44.87 54.15 29.59 3 0 1000.00 -999 ? >ILE~C 109 39.54 51.23 26.95 38.44 52.28 26.90 38.99 51.76 26.92 3 0 1000.00 -999 ? >GLU~C 110 42.43 45.31 28.33 40.61 44.23 28.14 41.52 44.77 28.24 2 0 1000.00 -999 ? >ASP~C 111 44.08 49.15 32.37 45.93 48.36 31.72 45.01 48.76 32.04 2 0 1000.00 -999 ? >SER~C 112 39.82 49.96 33.54 38.18 51.78 33.72 39.00 50.87 33.63 2 0 1000.00 -999 ? >PHE~C 113 36.56 45.65 30.46 34.46 43.89 29.90 35.51 44.77 30.18 3 0 1000.00 -999 ? >GLN~C 114 41.27 43.21 32.23 39.92 41.58 31.98 40.60 42.40 32.11 2 0 1000.00 -999 ? >LEU~C 115 40.67 47.91 37.15 42.09 47.74 38.77 41.38 47.83 37.96 3 0 1000.00 -999 ? >THR~C 116 36.31 46.38 37.44 35.99 48.33 36.57 36.15 47.36 37.01 2 0 1000.00 -999 ? >ARG.C 117 35.42 40.13 34.44 33.87 40.47 31.80 34.65 40.30 33.12 2 0 1000.00 -999 ? >MET?D 1 15.59 14.52 87.85 16.48 15.12 83.70 16.03 14.82 85.78 2 0 1000.00 -999 ? >ASN~D 2 19.56 14.50 90.40 20.36 12.65 89.71 19.96 13.57 90.05 2 0 1000.00 -999 ? >ARG~D 3 25.73 18.17 89.13 25.94 21.13 88.37 25.83 19.65 88.75 2 0 1000.00 -999 ? >GLN~D 4 25.21 11.46 88.54 26.06 10.60 86.78 25.64 11.03 87.66 2 0 1000.00 -999 ? >GLN~D 5 19.25 10.69 87.25 17.37 10.65 88.21 18.31 10.67 87.73 2 0 1000.00 -999 ? >PHE~D 6 20.72 17.33 82.78 21.04 19.17 80.71 20.88 18.25 81.74 3 0 1000.00 -999 ? >ILE~D 7 25.59 15.05 82.71 26.31 14.58 83.01 25.95 14.82 82.86 3 0 1000.00 -999 ? >ASP~D 8 23.28 10.05 82.26 24.84 9.60 83.63 24.06 9.82 82.95 2 0 1000.00 -999 ? >TYR~D 9 18.14 12.53 78.69 16.17 13.01 76.78 17.15 12.77 77.74 3 0 1000.00 -999 ? >ALA~D 10 22.29 14.25 77.13 22.94 15.52 77.66 22.61 14.89 77.39 2 0 1000.00 -999 ? >GLN~D 11 27.07 10.20 77.06 28.46 10.87 75.57 27.77 10.54 76.31 2 0 1000.00 -999 ? >LYS~D 12 22.85 9.13 75.21 24.86 4.67 76.07 23.85 6.90 75.64 2 0 1000.00 -999 ? >LYS~D 13 20.03 11.03 73.49 16.96 12.76 72.44 18.49 11.90 72.97 2 0 1000.00 -999 ? >TYR~D 14 20.74 15.32 72.54 18.01 15.89 72.88 19.38 15.61 72.71 3 0 1000.00 -999 ? >ASP.D 15 26.07 11.38 70.82 27.81 10.19 70.75 26.94 10.78 70.79 2 0 1000.00 -999 ? >THR.D 16 27.06 15.35 73.60 26.01 17.24 73.33 26.53 16.30 73.47 2 0 1000.00 -999 ? >LYS.D 17 29.97 15.69 76.02 34.94 18.20 76.10 32.45 16.95 76.06 2 0 1000.00 -999 ? >PRO.D 18 29.82 16.52 80.27 29.59 17.70 78.40 29.71 17.11 79.34 3 0 1000.00 -999 ? >ASP.D 19 31.68 22.26 77.27 33.30 21.98 76.01 32.49 22.12 76.64 2 0 1000.00 -999 ? >HIS.D 20 33.10 21.48 82.70 31.97 19.74 83.01 32.53 20.61 82.85 3 0 1000.00 -999 ? >PRO.D 21 31.88 26.76 78.81 33.57 26.45 80.20 32.73 26.60 79.50 3 0 1000.00 -999 ? >TRP.D 22 32.16 31.34 83.32 29.20 29.40 81.60 30.68 30.37 82.46 3 0 1000.00 -999 ? >GLU.D 23 38.73 30.14 85.33 37.68 31.27 83.83 38.20 30.70 84.58 2 0 1000.00 -999 ? >LYS.D 24 36.00 29.61 88.45 35.50 34.65 89.99 35.75 32.13 89.22 2 0 1000.00 -999 ? >PHE.D 25 31.43 29.41 88.61 31.16 31.91 89.81 31.29 30.66 89.21 3 0 1000.00 -999 ? >PRO.D 26 35.33 24.08 89.58 33.71 24.35 88.12 34.52 24.21 88.85 3 0 1000.00 -999 ? >ASP.D 27 29.25 23.07 89.37 29.80 21.90 90.98 29.53 22.48 90.18 2 0 1000.00 -999 ? >TYR.D 28 28.42 27.38 86.49 27.45 28.96 88.58 27.94 28.17 87.54 3 0 1000.00 -999 ? >ALA^D 29 28.42 22.88 82.38 28.31 21.41 82.68 28.37 22.15 82.53 2 0 1000.00 -999 ? >VAL^D 30 27.12 23.79 78.93 28.33 25.54 78.28 27.72 24.67 78.60 3 0 1000.00 -999 ? >PHE^D 31 24.83 19.84 77.85 25.35 18.43 80.22 25.09 19.14 79.03 3 0 1000.00 -999 ? >ARG^D 32 29.35 23.65 73.58 32.00 24.34 72.21 30.67 24.00 72.89 2 0 1000.00 -999 ? >HIS.D 33 23.80 21.70 68.27 21.77 21.87 68.78 22.79 21.78 68.52 3 0 1000.00 -999 ? >SER.D 34 29.38 20.15 67.33 31.15 18.59 66.76 30.26 19.37 67.05 2 0 1000.00 -999 ? >ASP.D 35 26.67 21.95 63.78 25.99 19.95 63.69 26.33 20.95 63.73 2 0 1000.00 -999 ? >ASN.D 36 26.20 26.39 64.96 24.56 25.45 65.91 25.38 25.92 65.43 2 0 1000.00 -999 ? >ASP.D 37 30.08 26.12 68.78 31.64 25.06 67.79 30.86 25.59 68.29 2 0 1000.00 -999 ? >LYS.D 38 25.37 26.73 69.95 22.33 30.29 65.68 23.85 28.51 67.82 2 0 1000.00 -999 ? >TRP^D 39 27.20 27.16 74.17 27.86 29.34 77.38 27.53 28.25 75.78 3 0 1000.00 -999 ? >TYR^D 40 21.36 21.90 73.32 22.36 19.33 73.87 21.86 20.61 73.60 3 0 1000.00 -999 ? >ALA^D 41 21.50 23.56 77.77 21.46 22.05 77.85 21.48 22.80 77.81 2 0 1000.00 -999 ? >LEU^D 42 23.06 26.82 80.79 24.51 28.10 81.78 23.79 27.46 81.29 3 0 1000.00 -999 ? >LEU^D 43 24.35 21.83 83.81 24.10 20.25 85.23 24.22 21.04 84.52 3 0 1000.00 -999 ? >MET?D 44 24.52 25.21 87.04 24.19 29.11 85.48 24.36 27.16 86.26 2 0 1000.00 -999 ? >ASP^D 45 25.89 24.06 91.39 25.73 23.90 93.47 25.81 23.98 92.43 2 0 1000.00 -999 ? >ILE^D 46 22.73 29.05 91.30 21.95 29.32 90.18 22.34 29.18 90.74 3 0 1000.00 -999 ? >PRO^D 47 24.25 30.96 95.38 22.59 29.55 94.93 23.42 30.25 95.16 3 0 1000.00 -999 ? >ALA.D 48 18.50 29.09 95.89 17.82 28.39 97.06 18.16 28.74 96.48 2 0 1000.00 -999 ? >GLU~D 49 20.40 33.81 97.07 21.31 35.63 97.71 20.85 34.72 97.39 2 0 1000.00 -999 ? >LYS~D 50 19.32 33.88 93.02 23.54 36.10 94.23 21.43 34.99 93.63 2 0 1000.00 -999 ? >ILE~D 51 16.01 31.19 90.74 16.43 29.92 90.37 16.22 30.55 90.56 3 0 1000.00 -999 ? >GLY~D 52 13.53 33.52 94.22 13.98 32.92 94.36 13.76 33.22 94.29 1 0 1000.00 -999 ? >ILE.D 53 13.58 28.84 95.69 13.44 28.32 96.23 13.51 28.58 95.96 3 0 1000.00 -999 ? >ASN.D 54 13.23 31.51 100.82 11.48 30.24 100.83 12.36 30.87 100.83 2 0 1000.00 -999 ? >GLY.D 55 16.20 28.94 102.40 16.53 29.54 101.89 16.37 29.24 102.14 1 0 1000.00 -999 ? >ASP.D 56 20.78 29.77 104.00 22.80 30.41 103.60 21.79 30.09 103.80 2 0 1000.00 -999 ? >LYS.D 57 20.53 26.40 100.38 15.31 24.07 97.85 17.92 25.23 99.12 2 0 1000.00 -999 ? >ARG^D 58 25.39 26.47 97.43 26.80 27.94 95.11 26.09 27.20 96.27 2 0 1000.00 -999 ? >VAL^D 59 20.07 24.25 93.93 18.45 25.74 93.98 19.26 25.00 93.95 3 0 1000.00 -999 ? >ASP^D 60 21.42 21.12 90.51 23.45 20.86 91.05 22.43 20.99 90.78 2 0 1000.00 -999 ? >VAL^D 61 19.21 24.09 87.60 19.08 26.16 88.41 19.15 25.13 88.01 3 0 1000.00 -999 ? >ILE^D 62 19.12 22.45 83.14 18.67 21.18 83.00 18.90 21.82 83.07 3 0 1000.00 -999 ? >ASP^D 63 19.67 27.79 81.32 19.28 29.09 82.93 19.47 28.44 82.12 2 0 1000.00 -999 ? >LEU^D 64 15.86 24.62 78.37 16.42 22.67 79.18 16.14 23.65 78.77 3 0 1000.00 -999 ? >LYS^D 65 15.97 27.80 75.11 17.29 31.62 71.38 16.63 29.71 73.24 2 0 1000.00 -999 ? >VAL.D 66 12.31 28.16 74.22 11.54 28.17 76.26 11.93 28.16 75.24 3 0 1000.00 -999 ? >GLN.D 67 9.58 28.55 69.99 8.45 26.74 69.96 9.02 27.64 69.97 2 0 1000.00 -999 ? >PRO.D 68 9.91 34.25 70.95 9.70 33.10 72.83 9.81 33.68 71.89 3 0 1000.00 -999 ? >GLU.D 69 4.71 31.61 71.26 6.17 31.26 69.76 5.44 31.43 70.51 2 0 1000.00 -999 ? >LEU~D 70 6.55 28.86 75.04 5.42 27.59 73.74 5.99 28.23 74.39 3 0 1000.00 -999 ? >VAL~D 71 8.27 31.83 78.18 10.15 32.91 78.13 9.21 32.37 78.16 3 0 1000.00 -999 ? >GLY~D 72 5.30 33.49 79.85 5.39 32.69 79.69 5.35 33.09 79.77 1 0 1000.00 -999 ? >SER~D 73 3.22 30.28 80.11 3.41 29.40 77.86 3.32 29.84 78.98 2 0 1000.00 -999 ? >LEU~D 74 7.38 27.75 80.23 7.55 26.35 78.60 7.47 27.05 79.41 3 0 1000.00 -999 ? >ARG~D 75 9.41 33.34 82.78 9.77 36.19 83.79 9.59 34.77 83.29 2 0 1000.00 -999 ? >LYS.D 76 3.84 29.81 85.35 -0.71 31.19 81.95 1.56 30.50 83.65 2 0 1000.00 -999 ? >LYS.D 77 4.47 26.12 85.94 3.69 21.97 81.28 4.08 24.05 83.61 2 0 1000.00 -999 ? >PRO.D 78 4.27 23.30 89.21 5.53 25.05 88.65 4.90 24.17 88.93 3 0 1000.00 -999 ? >GLY.D 79 9.65 24.32 89.03 9.36 24.96 88.61 9.51 24.64 88.82 1 0 1000.00 -999 ? >ILE^D 80 9.38 26.53 84.83 9.14 26.06 83.52 9.26 26.29 84.18 3 0 1000.00 -999 ? >TYR^D 81 12.26 29.32 89.23 11.34 27.77 91.39 11.80 28.55 90.31 3 0 1000.00 -999 ? >PRO^D 82 11.55 34.34 86.25 12.67 32.67 85.33 12.11 33.51 85.79 3 0 1000.00 -999 ? >ALA.D 83 16.21 32.58 82.93 16.48 32.94 81.49 16.34 32.76 82.21 2 0 1000.00 -999 ? >TYR.D 84 20.52 32.52 87.32 22.60 33.40 88.95 21.56 32.96 88.13 3 0 1000.00 -999 ? >HIS.D 85 24.37 33.87 85.18 25.64 34.34 86.78 25.00 34.11 85.98 3 0 1000.00 -999 ? >MET?D 86 20.74 34.07 80.18 22.88 31.77 78.77 21.81 32.92 79.48 2 0 1000.00 -999 ? >ASN.D 87 18.40 36.34 76.65 17.13 37.85 75.91 17.76 37.10 76.28 2 0 1000.00 -999 ? >LYS.D 88 14.93 36.13 79.82 15.74 39.79 84.21 15.34 37.96 82.01 2 0 1000.00 -999 ? >GLU.D 89 12.40 38.97 76.48 12.81 40.73 75.39 12.60 39.85 75.94 2 0 1000.00 -999 ? >HIS.D 90 15.13 34.61 73.01 14.41 35.76 71.41 14.77 35.18 72.21 3 0 1000.00 -999 ? >TRP^D 91 18.30 32.14 76.28 20.04 28.62 75.92 19.17 30.38 76.10 3 0 1000.00 -999 ? >ILE^D 92 12.97 28.38 80.35 11.88 28.69 81.21 12.43 28.53 80.78 3 0 1000.00 -999 ? >THR^D 93 15.58 27.99 84.07 16.94 29.01 85.41 16.26 28.50 84.74 2 0 1000.00 -999 ? >VAL^D 94 14.31 24.58 85.18 13.23 23.11 83.92 13.77 23.84 84.55 3 0 1000.00 -999 ? >LEU^D 95 14.11 24.07 89.89 15.03 23.14 91.57 14.57 23.60 90.73 3 0 1000.00 -999 ? >LEU.D 96 17.89 19.63 88.61 18.55 19.18 86.61 18.22 19.41 87.61 3 0 1000.00 -999 ? >ASN.D 97 16.59 17.87 92.90 18.40 16.90 92.29 17.50 17.39 92.59 2 0 1000.00 -999 ? >GLY.D 98 12.25 19.70 91.55 12.19 18.98 91.20 12.22 19.34 91.37 1 0 1000.00 -999 ? >PRO.D 99 8.44 21.67 91.10 9.16 19.56 90.98 8.80 20.61 91.04 3 0 1000.00 -999 ? >LEU.D 100 9.85 20.26 86.24 8.74 20.53 84.38 9.29 20.40 85.31 3 0 1000.00 -999 ? >GLY~D 101 8.65 15.81 85.50 9.09 16.37 85.17 8.87 16.09 85.34 1 0 1000.00 -999 ? >ALA~D 102 11.55 14.09 83.75 12.15 12.72 84.14 11.85 13.41 83.95 2 0 1000.00 -999 ? >LYS~D 103 9.23 13.51 80.76 3.51 12.79 79.77 6.37 13.15 80.27 2 0 1000.00 -999 ? >GLU~D 104 7.27 19.46 81.32 6.03 19.86 79.63 6.65 19.66 80.47 2 0 1000.00 -999 ? >ILE~D 105 12.83 17.65 82.20 13.69 17.96 83.31 13.26 17.80 82.76 3 0 1000.00 -999 ? >HIS~D 106 13.47 13.31 79.12 14.26 12.04 80.58 13.86 12.68 79.85 3 0 1000.00 -999 ? >SER~D 107 10.77 17.37 75.76 8.78 18.03 77.00 9.78 17.70 76.38 2 0 1000.00 -999 ? >LEU~D 108 11.90 21.42 78.24 10.20 22.49 79.06 11.05 21.96 78.65 3 0 1000.00 -999 ? >ILE~D 109 16.25 18.24 76.95 17.37 18.59 77.93 16.81 18.41 77.44 3 0 1000.00 -999 ? >GLU~D 110 13.20 17.14 71.06 14.99 16.48 70.11 14.09 16.81 70.58 2 0 1000.00 -999 ? >ASP~D 111 11.71 22.45 72.95 9.83 21.57 72.52 10.77 22.01 72.74 2 0 1000.00 -999 ? >SER~D 112 16.01 23.75 73.13 17.72 24.62 74.67 16.86 24.19 73.90 2 0 1000.00 -999 ? >PHE~D 113 19.13 19.10 70.39 21.17 17.81 68.98 20.15 18.46 69.69 3 0 1000.00 -999 ? >GLN~D 114 14.40 19.84 67.52 15.68 18.92 66.11 15.04 19.38 66.81 2 0 1000.00 -999 ? >LEU~D 115 15.19 26.23 69.80 13.78 27.66 69.01 14.48 26.94 69.40 3 0 1000.00 -999 ? >THR~D 116 19.51 25.78 68.21 19.87 25.77 70.34 19.69 25.77 69.28 2 0 1000.00 -999 ? >ARG.D 117 20.17 20.45 63.72 21.70 18.13 65.03 20.93 19.29 64.38 2 0 1000.00 -999 ?