REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 21-NOV-06 2NYS COMPND AGR_C_3712P; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR. C58; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 STRAIN: C58-ATCC 33970; SOURCE 5 GENE: AGR_C3712; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PET21 AUTHOR S.M.VOROBIEV,M.ABASHIDZE,J.SEETHARAMAN,L.ZHAO,L.C.MA, AUTHOR 2 K.CUNNINGHAM,C.NWOSU,R.XIAO,T.B.ACTON,G.T.MONTELIONE,L.TONG, AUTHOR 3 J.F.HUNT,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 64 8 HET MSE A 75 8 HET MSE B 64 8 HET MSE B 75 8 >ASP.A 4 38.67 27.74 57.64 37.74 27.62 55.73 38.21 27.68 56.68 2 0 1000.00 -999 ? >HIS.A 5 40.44 33.70 57.43 42.01 34.15 58.74 41.22 33.93 58.08 3 0 1000.00 -999 ? >ILE.A 6 37.04 30.85 52.62 37.51 31.12 51.34 37.28 30.99 51.98 3 0 1000.00 -999 ? >ARG~A 7 34.70 28.07 58.06 32.51 26.37 59.38 33.61 27.22 58.72 2 0 1000.00 -999 ? >TYR~A 8 36.40 26.40 50.44 38.35 28.16 49.53 37.38 27.28 49.99 3 0 1000.00 -999 ? >ASP~A 9 32.41 22.72 54.46 32.83 23.96 56.12 32.62 23.34 55.29 2 0 1000.00 -999 ? >ILE~A 10 29.30 27.08 55.28 29.20 26.83 56.07 29.25 26.96 55.68 3 0 1000.00 -999 ? >LEU~A 11 30.71 28.31 50.24 30.87 30.47 50.30 30.79 29.39 50.27 3 0 1000.00 -999 ? >ALA~A 12 29.41 24.16 48.95 30.46 23.06 49.06 29.93 23.61 49.00 2 0 1000.00 -999 ? >GLN~A 13 27.39 21.75 53.16 26.34 20.43 54.44 26.86 21.09 53.80 2 0 1000.00 -999 ? >ASP~A 14 24.54 27.42 50.95 22.87 28.70 50.59 23.70 28.06 50.77 2 0 1000.00 -999 ? >ALA~A 15 25.16 25.73 46.78 26.57 25.73 46.20 25.86 25.73 46.49 2 0 1000.00 -999 ? >LEU~A 16 24.95 20.90 47.20 26.41 19.80 46.05 25.68 20.35 46.62 3 0 1000.00 -999 ? >ARG~A 17 19.92 22.70 51.99 21.41 22.27 54.66 20.67 22.48 53.33 2 0 1000.00 -999 ? >GLY~A 18 20.42 25.15 45.85 20.53 24.34 45.78 20.47 24.74 45.81 1 0 1000.00 -999 ? >VAL~A 19 20.35 22.24 43.44 21.82 20.89 42.58 21.08 21.57 43.01 3 0 1000.00 -999 ? >ILE~A 20 17.50 20.28 46.95 17.66 18.85 46.97 17.58 19.56 46.96 3 0 1000.00 -999 ? >ARG~A 21 17.07 26.83 47.20 18.45 28.38 49.45 17.76 27.60 48.33 2 0 1000.00 -999 ? >LYS~A 22 15.73 24.18 41.33 18.93 25.03 36.67 17.33 24.60 39.00 2 0 1000.00 -999 ? >VAL~A 23 15.09 20.48 40.85 16.19 18.60 40.80 15.64 19.54 40.83 3 0 1000.00 -999 ? >LEU~A 24 12.20 20.51 44.85 12.46 18.86 46.20 12.33 19.69 45.53 3 0 1000.00 -999 ? >GLY~A 25 11.13 23.74 41.98 11.27 23.06 41.53 11.20 23.40 41.76 1 0 1000.00 -999 ? >VAL~A 27 8.81 19.58 39.39 9.21 17.57 40.13 9.01 18.57 39.76 3 0 1000.00 -999 ? >ALA~A 28 6.51 21.74 41.49 6.93 22.67 42.62 6.72 22.21 42.05 2 0 1000.00 -999 ? >ALA~A 29 6.09 23.78 38.31 7.24 24.27 37.44 6.66 24.02 37.87 2 0 1000.00 -999 ? >THR~A 30 4.88 21.01 35.99 6.63 19.81 35.49 5.75 20.41 35.74 2 0 1000.00 -999 ? >GLY~A 31 3.57 18.57 38.60 4.15 18.24 38.07 3.86 18.41 38.33 1 0 1000.00 -999 ? >ARG.A 32 4.35 15.29 33.51 1.43 14.54 34.20 2.89 14.92 33.85 2 0 1000.00 -999 ? >LEU.A 33 9.06 12.68 38.72 8.62 13.25 40.76 8.84 12.97 39.74 3 0 1000.00 -999 ? >PRO.A 34 12.28 14.94 35.43 10.43 13.73 35.22 11.35 14.33 35.32 3 0 1000.00 -999 ? >GLY.A 35 11.51 10.08 33.23 11.11 10.29 33.91 11.31 10.18 33.57 1 0 1000.00 -999 ? >ASP.A 36 13.08 6.34 35.79 12.34 5.10 34.26 12.71 5.72 35.03 2 0 1000.00 -999 ? >HIS.A 37 14.93 11.85 37.38 16.64 12.01 36.18 15.79 11.93 36.78 3 0 1000.00 -999 ? >HIS.A 38 12.06 7.61 42.25 13.29 5.92 42.04 12.67 6.76 42.14 3 0 1000.00 -999 ? >PHE^A 39 13.33 13.81 44.06 12.95 15.21 41.67 13.14 14.51 42.86 3 0 1000.00 -999 ? >PHE^A 40 14.57 7.59 48.41 13.34 5.19 47.62 13.95 6.39 48.02 3 0 1000.00 -999 ? >ILE^A 41 13.41 14.30 50.59 13.18 15.58 50.00 13.30 14.94 50.30 3 0 1000.00 -999 ? >THR^A 42 15.39 12.59 54.50 16.53 10.85 55.04 15.96 11.72 54.77 2 0 1000.00 -999 ? >PHE^A 43 12.37 16.11 56.72 9.67 15.55 57.17 11.02 15.83 56.94 3 0 1000.00 -999 ? >LEU^A 44 15.52 17.22 61.38 17.58 16.69 61.77 16.55 16.96 61.58 3 0 1000.00 -999 ? >THR.A 45 10.90 16.18 61.88 10.46 14.12 62.16 10.68 15.15 62.02 2 0 1000.00 -999 ? >GLY.A 46 11.99 18.21 64.87 12.16 18.46 64.13 12.08 18.34 64.50 1 0 1000.00 -999 ? >ALA.A 47 13.75 21.11 63.13 14.53 21.02 61.83 14.14 21.07 62.48 2 0 1000.00 -999 ? >PRO.A 48 14.09 25.42 63.35 12.45 23.95 63.16 13.27 24.69 63.26 3 0 1000.00 -999 ? >GLY.A 49 9.70 25.43 60.23 9.66 24.68 60.56 9.68 25.05 60.40 1 0 1000.00 -999 ? >VAL.A 50 8.83 21.77 59.69 9.99 19.93 59.85 9.41 20.85 59.77 3 0 1000.00 -999 ? >ARG.A 51 5.22 24.15 60.44 6.19 25.88 62.79 5.71 25.01 61.61 2 0 1000.00 -999 ? >ILE.A 52 4.92 16.61 59.84 6.27 16.14 60.11 5.59 16.38 59.98 3 0 1000.00 -999 ? >SER~A 53 0.81 16.08 61.63 0.24 14.12 60.32 0.52 15.10 60.97 2 0 1000.00 -999 ? >HIS~A 55 -0.49 9.83 61.20 -0.13 8.01 60.21 -0.31 8.92 60.70 3 0 1000.00 -999 ? >LEU~A 56 3.80 12.19 60.18 3.44 11.44 58.18 3.62 11.82 59.18 3 0 1000.00 -999 ? >LYS~A 57 5.50 13.23 64.20 9.82 15.47 66.75 7.66 14.35 65.48 2 0 1000.00 -999 ? >SER~A 58 4.58 10.40 66.58 2.68 11.48 67.62 3.63 10.94 67.10 2 0 1000.00 -999 ? >LYS~A 59 5.11 7.62 64.05 4.38 3.92 59.87 4.74 5.77 61.96 2 0 1000.00 -999 ? >TYR~A 60 8.23 8.83 60.87 7.16 7.10 58.93 7.69 7.96 59.90 3 0 1000.00 -999 ? >ALA.A 61 10.78 10.32 66.27 11.76 9.39 67.00 11.27 9.86 66.63 2 0 1000.00 -999 ? >GLU.A 62 14.39 13.04 67.15 16.16 13.06 68.28 15.27 13.05 67.71 2 0 1000.00 -999 ? >GLN^A 63 16.80 11.86 60.99 18.48 10.84 60.22 17.64 11.35 60.61 2 0 1000.00 -999 ? >MET?A 64 12.18 10.61 58.43 8.19 12.03 57.98 10.18 11.32 58.21 2 0 1000.00 -999 ? >THR^A 65 12.66 9.70 54.80 14.38 8.60 54.11 13.52 9.15 54.46 2 0 1000.00 -999 ? >ILE^A 66 9.20 11.96 52.37 9.11 13.36 52.55 9.15 12.66 52.46 3 0 1000.00 -999 ? >VAL^A 67 9.64 9.31 48.82 10.11 7.26 48.33 9.88 8.29 48.58 3 0 1000.00 -999 ? >ILE^A 68 8.86 12.86 45.76 8.73 14.27 45.86 8.79 13.57 45.81 3 0 1000.00 -999 ? >GLN.A 69 8.36 6.81 42.35 9.36 5.04 42.92 8.86 5.92 42.64 2 0 1000.00 -999 ? >HIS.A 70 4.73 5.49 41.93 6.22 4.28 41.09 5.48 4.89 41.51 3 0 1000.00 -999 ? >GLN.A 71 -0.40 7.81 44.47 -1.72 6.58 45.57 -1.06 7.19 45.02 2 0 1000.00 -999 ? >PHE.A 72 4.12 14.05 44.06 4.83 15.01 41.54 4.47 14.53 42.80 3 0 1000.00 -999 ? >TRP^A 73 -1.43 13.82 47.01 -2.56 16.18 49.96 -2.00 15.00 48.49 3 0 1000.00 -999 ? >ASP^A 74 -0.75 20.09 47.03 -2.79 20.23 46.48 -1.77 20.16 46.76 2 0 1000.00 -999 ? >MET?A 75 3.93 20.38 45.72 7.60 18.89 44.35 5.76 19.63 45.04 2 0 1000.00 -999 ? >LYS^A 76 4.78 23.99 46.37 0.68 28.55 48.05 2.73 26.27 47.21 2 0 1000.00 -999 ? >VAL^A 77 8.40 25.14 46.42 10.23 24.68 45.32 9.31 24.91 45.87 3 0 1000.00 -999 ? >THR.A 78 8.88 28.27 48.50 8.48 28.51 50.63 8.68 28.39 49.57 2 0 1000.00 -999 ? >THR.A 80 12.32 28.66 52.98 10.81 28.33 54.49 11.57 28.49 53.73 2 0 1000.00 -999 ? >GLY^A 81 11.70 25.07 51.88 11.13 25.58 51.49 11.41 25.33 51.69 1 0 1000.00 -999 ? >PHE^A 82 9.80 20.86 49.50 10.42 18.25 50.30 10.11 19.55 49.90 3 0 1000.00 -999 ? >GLU^A 83 4.55 23.84 51.56 2.96 25.23 51.44 3.75 24.53 51.50 2 0 1000.00 -999 ? >ILE^A 84 5.60 17.25 49.40 5.52 16.62 48.89 5.56 16.94 49.15 3 0 1000.00 -999 ? >GLY^A 85 1.34 15.98 49.83 2.01 15.66 49.38 1.67 15.82 49.60 1 0 1000.00 -999 ? >LEU^A 86 3.20 11.70 50.56 4.78 12.93 49.77 3.99 12.32 50.17 3 0 1000.00 -999 ? >SER^A 87 -0.17 9.35 51.72 -0.62 8.19 49.62 -0.40 8.77 50.67 2 0 1000.00 -999 ? >PHE^A 88 2.95 8.94 55.32 5.14 10.28 54.21 4.04 9.61 54.76 3 0 1000.00 -999 ? >SER.A 89 -0.80 4.18 55.61 -0.55 5.05 57.92 -0.68 4.61 56.77 2 0 1000.00 -999 ? >ASP.A 90 -4.76 4.29 53.73 -4.31 2.71 52.41 -4.54 3.50 53.07 2 0 1000.00 -999 ? >THR^A 91 -4.26 8.77 55.41 -3.48 8.95 57.45 -3.87 8.86 56.43 2 0 1000.00 -999 ? >PRO^A 92 -5.38 11.40 52.13 -3.68 11.23 53.54 -4.53 11.32 52.83 3 0 1000.00 -999 ? >GLU^A 93 0.22 12.37 56.26 -0.20 13.39 58.03 0.01 12.88 57.14 2 0 1000.00 -999 ? >LYS^A 94 0.66 17.59 54.03 1.29 21.76 51.47 0.97 19.67 52.75 2 0 1000.00 -999 ? >LEU^A 95 5.28 17.08 54.41 5.32 15.17 55.35 5.30 16.12 54.88 3 0 1000.00 -999 ? >VAL^A 96 6.26 21.48 55.04 5.44 23.42 55.53 5.85 22.45 55.29 3 0 1000.00 -999 ? >ILE^A 97 10.58 19.67 54.06 10.38 18.56 54.92 10.48 19.12 54.49 3 0 1000.00 -999 ? >PRO^A 98 12.31 23.54 57.48 11.94 23.25 55.31 12.13 23.40 56.39 3 0 1000.00 -999 ? >TYR.A 99 15.15 24.35 50.70 13.46 24.62 48.51 14.30 24.49 49.61 3 0 1000.00 -999 ? >ASN.A 100 18.03 24.88 56.68 18.90 26.31 55.35 18.46 25.59 56.01 2 0 1000.00 -999 ? >ALA.A 101 15.96 20.68 57.62 14.47 20.73 57.95 15.21 20.71 57.79 2 0 1000.00 -999 ? >ILE^A 102 16.89 18.62 53.28 16.44 18.50 51.95 16.66 18.56 52.62 3 0 1000.00 -999 ? >ARG^A 103 20.51 12.85 57.79 21.29 12.87 60.77 20.90 12.86 59.28 2 0 1000.00 -999 ? >GLY^A 104 19.86 13.83 52.64 19.12 14.20 52.66 19.49 14.02 52.65 1 0 1000.00 -999 ? >PHE^A 105 17.88 15.17 47.07 16.54 15.42 44.63 17.21 15.29 45.85 3 0 1000.00 -999 ? >TYR^A 106 19.46 8.13 46.96 20.30 5.85 45.55 19.88 6.99 46.26 3 0 1000.00 -999 ? >ASP^A 107 17.90 10.98 42.38 16.69 10.86 40.66 17.30 10.92 41.52 2 0 1000.00 -999 ? >PRO~A 108 16.42 5.93 44.72 17.69 6.76 43.09 17.06 6.35 43.90 3 0 1000.00 -999 ? >SER~A 109 17.13 6.64 39.18 16.50 8.03 37.29 16.81 7.34 38.23 2 0 1000.00 -999 ? >VAL~A 110 20.58 7.99 38.46 19.92 9.94 37.71 20.25 8.97 38.08 3 0 1000.00 -999 ? >ASN~A 111 23.34 6.01 41.38 24.69 5.59 42.98 24.02 5.80 42.18 2 0 1000.00 -999 ? >PHE^A 112 22.46 13.20 42.33 23.13 15.80 43.15 22.80 14.50 42.74 3 0 1000.00 -999 ? >GLU^A 113 23.11 10.46 48.88 23.35 8.71 50.04 23.23 9.59 49.46 2 0 1000.00 -999 ? >LEU^A 114 22.88 15.85 48.06 23.47 16.95 46.29 23.17 16.40 47.18 3 0 1000.00 -999 ? >GLU^A 115 24.71 12.38 52.30 25.85 10.85 53.20 25.28 11.61 52.75 2 0 1000.00 -999 ? >PHE.A 116 22.68 18.93 52.91 22.14 19.23 50.19 22.41 19.08 51.55 3 0 1000.00 -999 ? >ASP.A 117 25.86 19.50 58.82 27.73 18.67 58.28 26.79 19.09 58.55 2 0 1000.00 -999 ? >PRO.A 119 23.28 17.81 62.73 21.45 18.99 62.23 22.37 18.40 62.48 3 0 1000.00 -999 ? >ASP.B 4 18.31 10.16 31.58 16.83 9.45 30.24 17.57 9.81 30.91 2 0 1000.00 -999 ? >HIS.B 5 13.53 13.41 31.36 12.53 12.04 30.13 13.03 12.72 30.74 3 0 1000.00 -999 ? >ILE.B 6 17.26 15.56 36.54 16.60 16.05 37.73 16.93 15.81 37.13 3 0 1000.00 -999 ? >ARG~B 7 21.88 15.95 31.78 24.59 14.52 31.79 23.23 15.24 31.79 2 0 1000.00 -999 ? >TYR~B 8 20.90 15.13 39.65 18.29 14.70 40.54 19.60 14.92 40.09 3 0 1000.00 -999 ? >ASP~B 9 26.72 15.71 36.16 25.86 15.81 34.21 26.29 15.76 35.18 2 0 1000.00 -999 ? >ILE~B 10 24.66 20.25 34.08 24.93 20.02 33.34 24.80 20.14 33.71 3 0 1000.00 -999 ? >LEU~B 11 22.21 20.86 38.57 20.34 21.42 37.69 21.28 21.14 38.13 3 0 1000.00 -999 ? >ALA~B 12 26.10 20.54 40.67 26.54 19.13 40.99 26.32 19.83 40.83 2 0 1000.00 -999 ? >GLN~B 13 30.10 19.92 37.67 31.48 19.24 36.20 30.79 19.58 36.94 2 0 1000.00 -999 ? >ASP~B 14 25.89 25.51 37.40 25.74 24.77 35.44 25.81 25.14 36.42 2 0 1000.00 -999 ? >ALA~B 15 26.47 25.35 41.76 25.69 24.28 42.51 26.08 24.81 42.14 2 0 1000.00 -999 ? >LEU~B 16 30.77 23.31 42.54 30.50 21.90 44.14 30.63 22.60 43.34 3 0 1000.00 -999 ? >ARG~B 17 32.38 26.17 36.83 32.18 23.87 34.84 32.28 25.02 35.83 2 0 1000.00 -999 ? >GLY~B 18 29.28 29.59 41.69 29.77 29.10 42.05 29.53 29.35 41.87 1 0 1000.00 -999 ? >VAL~B 19 31.13 28.94 44.95 31.21 27.31 46.41 31.17 28.13 45.68 3 0 1000.00 -999 ? >ILE~B 20 34.94 29.17 41.96 35.97 28.45 41.29 35.46 28.81 41.63 3 0 1000.00 -999 ? >ARG~B 21 29.26 34.50 40.78 26.78 36.25 40.28 28.02 35.37 40.53 2 0 1000.00 -999 ? >LYS~B 22 31.53 33.96 45.54 28.35 34.28 49.83 29.94 34.12 47.69 2 0 1000.00 -999 ? >VAL~B 23 34.99 33.27 46.98 36.08 31.45 47.49 35.54 32.36 47.24 3 0 1000.00 -999 ? >LEU~B 24 38.05 34.65 43.48 37.00 33.97 41.75 37.52 34.31 42.61 3 0 1000.00 -999 ? >GLY~B 25 34.36 37.47 44.47 34.87 37.34 45.15 34.62 37.41 44.81 1 0 1000.00 -999 ? >GLU~B 26 34.60 36.60 49.63 33.25 35.81 51.08 33.93 36.20 50.35 2 0 1000.00 -999 ? >VAL~B 27 38.76 38.39 47.76 40.19 36.78 47.53 39.48 37.58 47.65 3 0 1000.00 -999 ? >ALA~B 28 38.61 40.99 45.01 38.09 40.70 43.61 38.35 40.84 44.31 2 0 1000.00 -999 ? >ALA.B 29 36.15 43.08 46.99 34.99 42.53 47.81 35.57 42.80 47.40 2 0 1000.00 -999 ? >THR.B 30 38.83 43.84 49.55 38.46 42.33 51.03 38.65 43.09 50.29 2 0 1000.00 -999 ? >GLY.B 31 41.76 43.42 47.20 41.59 42.92 47.84 41.68 43.17 47.52 1 0 1000.00 -999 ? >LEU.B 33 44.41 36.74 49.55 45.67 35.04 49.84 45.04 35.89 49.70 3 0 1000.00 -999 ? >PRO.B 34 40.62 35.15 52.63 42.28 36.52 53.13 41.45 35.84 52.88 3 0 1000.00 -999 ? >GLY.B 35 44.48 34.69 56.38 44.57 34.85 55.59 44.52 34.77 55.98 1 0 1000.00 -999 ? >HIS.B 37 42.20 31.07 52.86 40.88 30.14 54.20 41.54 30.60 53.53 3 0 1000.00 -999 ? >HIS.B 38 47.70 30.01 48.82 48.64 28.35 49.68 48.17 29.18 49.25 3 0 1000.00 -999 ? >PHE.B 39 42.16 31.05 45.60 40.82 32.85 47.26 41.49 31.95 46.43 3 0 1000.00 -999 ? >PHE^B 40 47.40 26.10 43.60 49.71 26.26 45.17 48.56 26.18 44.38 3 0 1000.00 -999 ? >ILE^B 41 42.23 29.09 39.37 40.95 29.82 39.54 41.59 29.46 39.46 3 0 1000.00 -999 ? >THR^B 42 43.53 25.49 36.66 44.55 23.61 36.70 44.04 24.55 36.68 2 0 1000.00 -999 ? >PHE^B 43 42.31 28.82 32.94 44.27 30.59 32.04 43.29 29.70 32.49 3 0 1000.00 -999 ? >LEU^B 44 40.26 25.00 29.05 40.73 23.02 29.76 40.49 24.01 29.40 3 0 1000.00 -999 ? >THR.B 45 43.58 28.21 27.77 45.52 27.32 27.64 44.55 27.77 27.70 2 0 1000.00 -999 ? >GLY.B 46 41.53 27.63 24.63 41.13 27.50 25.30 41.33 27.57 24.96 1 0 1000.00 -999 ? >ALA.B 47 38.04 27.45 26.14 37.72 27.20 27.62 37.88 27.32 26.88 2 0 1000.00 -999 ? >PRO.B 48 34.23 27.84 24.16 35.73 29.21 25.04 34.98 28.52 24.60 3 0 1000.00 -999 ? >GLY.B 49 35.19 33.08 26.70 35.89 32.78 26.47 35.54 32.93 26.58 1 0 1000.00 -999 ? >VAL.B 50 38.86 32.89 27.70 40.14 31.27 28.30 39.50 32.08 28.00 3 0 1000.00 -999 ? >ARG.B 51 38.19 37.59 25.82 36.68 35.59 24.05 37.44 36.59 24.94 2 0 1000.00 -999 ? >ILE.B 52 44.97 33.90 26.96 45.79 32.74 26.74 45.38 33.32 26.85 3 0 1000.00 -999 ? >SER~B 53 47.60 36.39 24.63 48.22 38.42 25.83 47.91 37.41 25.23 2 0 1000.00 -999 ? >GLN~B 54 49.76 36.37 20.26 48.02 37.53 20.64 48.89 36.95 20.45 2 0 1000.00 -999 ? >HIS~B 55 53.81 35.71 25.66 55.57 35.34 26.73 54.69 35.52 26.19 3 0 1000.00 -999 ? >LEU~B 56 49.60 33.27 27.93 49.95 34.39 29.74 49.78 33.83 28.83 3 0 1000.00 -999 ? >LYS~B 57 48.67 30.41 24.62 44.12 28.84 22.32 46.39 29.63 23.47 2 0 1000.00 -999 ? >SER~B 58 51.92 29.60 22.82 53.26 31.61 22.64 52.59 30.61 22.73 2 0 1000.00 -999 ? >LYS.B 59 53.15 28.63 26.25 56.54 31.68 26.64 54.85 30.16 26.45 2 0 1000.00 -999 ? >TYR.B 60 50.72 27.75 29.96 52.63 28.92 31.64 51.68 28.33 30.80 3 0 1000.00 -999 ? >ALA.B 61 48.46 25.33 24.59 49.14 24.36 23.62 48.80 24.84 24.10 2 0 1000.00 -999 ? >GLU.B 62 46.28 20.95 25.32 45.32 19.08 25.32 45.80 20.02 25.32 2 0 1000.00 -999 ? >GLN^B 63 45.55 21.85 31.17 44.44 20.55 32.43 45.00 21.20 31.80 2 0 1000.00 -999 ? >MET?B 64 47.40 26.60 32.37 48.00 30.80 32.13 47.70 28.70 32.25 2 0 1000.00 -999 ? >THR^B 65 47.43 26.82 36.17 47.38 25.00 37.28 47.40 25.91 36.72 2 0 1000.00 -999 ? >ILE.B 66 46.67 31.44 37.45 45.48 31.99 36.84 46.08 31.72 37.14 3 0 1000.00 -999 ? >VAL.B 67 48.19 30.85 41.48 49.72 29.64 42.43 48.95 30.25 41.96 3 0 1000.00 -999 ? >ILE.B 68 44.93 33.98 43.27 43.80 34.77 42.76 44.37 34.37 43.02 3 0 1000.00 -999 ? >GLN.B 69 50.26 33.05 47.82 51.51 31.33 47.80 50.88 32.19 47.81 2 0 1000.00 -999 ? >GLN.B 71 49.95 42.42 45.39 47.89 42.60 46.01 48.92 42.51 45.70 2 0 1000.00 -999 ? >PHE.B 72 45.99 38.83 43.46 44.38 39.44 45.72 45.19 39.14 44.59 3 0 1000.00 -999 ? >TRP^B 73 49.48 42.09 39.80 49.43 43.24 36.02 49.46 42.67 37.91 3 0 1000.00 -999 ? >ASP^B 74 43.88 44.36 37.51 44.86 46.21 37.22 44.37 45.29 37.36 2 0 1000.00 -999 ? >MET?B 75 41.23 41.17 39.94 40.77 37.43 41.97 41.00 39.30 40.95 2 0 1000.00 -999 ? >LYS^B 76 37.65 41.93 38.94 39.21 47.12 35.73 38.43 44.52 37.33 2 0 1000.00 -999 ? >VAL^B 77 34.92 39.36 39.33 35.19 37.85 40.88 35.05 38.60 40.10 3 0 1000.00 -999 ? >THR.B 78 31.81 39.15 37.17 31.52 39.17 35.02 31.67 39.16 36.09 2 0 1000.00 -999 ? >GLU.B 79 26.89 38.09 37.35 25.68 39.19 36.00 26.28 38.64 36.67 2 0 1000.00 -999 ? >THR.B 80 30.75 35.01 34.10 30.24 35.44 32.06 30.49 35.23 33.08 2 0 1000.00 -999 ? >GLY^B 81 34.35 34.87 35.19 34.05 35.61 35.46 34.20 35.24 35.32 1 0 1000.00 -999 ? >PHE^B 82 38.70 34.93 37.85 40.41 32.72 37.60 39.55 33.82 37.73 3 0 1000.00 -999 ? >GLU^B 83 40.04 41.08 33.70 39.48 43.08 33.37 39.76 42.08 33.53 2 0 1000.00 -999 ? >ILE^B 84 43.53 38.15 37.63 43.45 36.86 38.09 43.49 37.50 37.86 3 0 1000.00 -999 ? >GLY^B 85 46.65 40.75 36.29 46.50 40.01 36.76 46.57 40.38 36.53 1 0 1000.00 -999 ? >LEU.B 86 49.17 37.08 35.55 49.80 35.08 36.04 49.49 36.08 35.79 3 0 1000.00 -999 ? >SER.B 87 53.06 39.99 36.28 52.95 41.98 37.65 53.00 40.99 36.97 2 0 1000.00 -999 ? >PHE.B 88 54.63 35.75 32.92 54.07 33.02 32.96 54.35 34.39 32.94 3 0 1000.00 -999 ? >SER.B 89 59.14 37.64 34.15 59.29 35.53 32.95 59.22 36.59 33.55 2 0 1000.00 -999 ? >ASP.B 90 59.65 38.87 29.70 58.44 37.26 29.06 59.04 38.06 29.38 2 0 1000.00 -999 ? >THR.B 91 55.56 41.09 30.42 54.41 40.28 28.79 54.98 40.68 29.60 2 0 1000.00 -999 ? >PRO.B 92 52.51 44.11 31.32 52.98 42.02 31.85 52.75 43.06 31.58 3 0 1000.00 -999 ? >GLU.B 93 50.70 37.67 30.26 49.94 37.96 28.31 50.32 37.81 29.29 2 0 1000.00 -999 ? >LYS^B 94 45.78 40.22 31.87 43.61 43.42 34.64 44.69 41.82 33.25 2 0 1000.00 -999 ? >LEU^B 95 44.09 35.85 31.37 45.60 35.05 32.67 44.85 35.45 32.02 3 0 1000.00 -999 ? >VAL^B 96 39.71 36.82 31.61 38.14 38.10 30.81 38.93 37.46 31.21 3 0 1000.00 -999 ? >ILE^B 97 39.84 32.65 33.78 40.88 31.78 34.17 40.36 32.22 33.98 3 0 1000.00 -999 ? >PRO^B 98 35.72 31.55 30.36 35.96 32.42 32.37 35.84 31.98 31.36 3 0 1000.00 -999 ? >TYR.B 99 33.06 31.40 36.95 33.19 33.83 38.31 33.12 32.61 37.63 3 0 1000.00 -999 ? >ASN.B 100 31.97 27.43 31.67 32.72 28.74 30.16 32.34 28.09 30.92 2 0 1000.00 -999 ? >ALA.B 101 36.58 27.12 31.66 37.28 28.29 30.99 36.93 27.70 31.32 2 0 1000.00 -999 ? >ILE^B 102 37.52 26.90 36.47 37.74 27.73 37.60 37.63 27.32 37.04 3 0 1000.00 -999 ? >ARG^B 103 41.26 20.42 33.71 40.56 17.94 35.38 40.91 19.18 34.55 2 0 1000.00 -999 ? >GLY^B 104 40.17 22.65 38.93 40.06 23.43 38.71 40.12 23.04 38.82 1 0 1000.00 -999 ? >PHE^B 105 39.07 26.76 43.20 39.33 29.08 44.74 39.20 27.92 43.97 3 0 1000.00 -999 ? >TYR^B 106 43.58 22.22 43.25 43.00 20.60 41.01 43.29 21.41 42.13 3 0 1000.00 -999 ? >ASP^B 107 41.94 26.54 48.83 42.48 27.77 50.47 42.21 27.16 49.65 2 0 1000.00 -999 ? >PRO.B 108 47.23 24.84 48.38 45.53 24.72 49.83 46.38 24.78 49.10 3 0 1000.00 -999 ? >SER.B 109 45.46 26.37 53.50 43.82 28.09 52.99 44.64 27.23 53.25 2 0 1000.00 -999 ? >VAL.B 110 42.32 24.38 54.32 40.89 26.02 54.19 41.61 25.20 54.26 3 0 1000.00 -999 ? >ASN.B 111 43.35 20.28 52.72 43.86 18.60 51.51 43.60 19.44 52.11 2 0 1000.00 -999 ? >PHE^B 112 37.96 23.62 49.08 35.59 23.71 47.64 36.77 23.67 48.36 3 0 1000.00 -999 ? >GLU^B 113 40.57 19.02 44.56 41.89 17.38 44.41 41.23 18.20 44.49 2 0 1000.00 -999 ? >LEU^B 114 36.49 22.55 43.08 34.78 23.29 44.15 35.63 22.92 43.62 3 0 1000.00 -999 ? >GLU^B 115 39.37 18.02 39.62 40.28 16.15 39.92 39.82 17.09 39.77 2 0 1000.00 -999 ? >PHE.B 116 34.53 22.08 37.69 34.01 23.71 39.90 34.27 22.89 38.80 3 0 1000.00 -999 ? >ASP.B 117 33.39 17.14 33.21 33.40 15.45 34.45 33.39 16.29 33.83 2 0 1000.00 -999 ? >VAL.B 118 35.88 20.24 30.67 37.55 21.20 31.67 36.71 20.72 31.17 3 0 1000.00 -999 ?