REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-APR-07 2PH0 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM CAROTOVORUM; SOURCE 3 ORGANISM_TAXID: 554; SOURCE 4 STRAIN: SCRI 1043; SOURCE 5 ATCC: BAA-672; SOURCE 6 GENE: ECA3008; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR S.M.VOROBIEV,H.NEELY,J.SEETHARAMAN,C-X.CHEN,K.CUNNINGHAM,L- AUTHOR 2 C.MA,L.OWENS,Y.FANG,R.XIAO,T.ACTON,G.T.MONTELIONE,J.F.HUNT, AUTHOR 3 L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 3 8 HET MSE A 116 8 HET MSE A 118 8 HET MSE A 133 8 HET MSE B 3 8 HET MSE B 116 8 HET MSE B 118 8 HET MSE B 133 8 >THR.A 2 49.77 34.01 -6.73 49.52 36.05 -6.04 49.65 35.03 -6.38 2 0 1000.00 -999 ? >MET?A 3 47.22 31.38 -5.71 48.95 27.67 -6.97 48.08 29.52 -6.34 2 0 1000.00 -999 ? >THR~A 4 44.24 31.46 -3.37 42.52 32.04 -4.51 43.38 31.75 -3.94 2 0 1000.00 -999 ? >LEU~A 5 42.96 28.66 0.38 42.75 27.07 1.84 42.86 27.87 1.11 3 0 1000.00 -999 ? >ASN~A 6 39.72 27.97 -3.56 38.90 28.88 -1.81 39.31 28.42 -2.69 2 0 1000.00 -999 ? >GLU~A 7 42.95 29.84 -7.28 43.94 31.46 -8.18 43.44 30.65 -7.73 2 0 1000.00 -999 ? >LEU~A 8 46.76 26.09 -3.28 48.66 25.34 -2.55 47.71 25.71 -2.91 3 0 1000.00 -999 ? >LEU~A 9 42.63 22.98 -2.39 42.83 22.78 -0.25 42.73 22.88 -1.32 3 0 1000.00 -999 ? >ALA~A 10 42.56 22.40 -6.92 41.93 23.52 -7.76 42.24 22.96 -7.34 2 0 1000.00 -999 ? >THR~A 11 46.08 21.56 -8.08 47.28 23.33 -7.78 46.68 22.45 -7.93 2 0 1000.00 -999 ? >ASN.A 12 45.93 17.42 -6.51 43.86 16.90 -6.60 44.90 17.16 -6.55 2 0 1000.00 -999 ? >PRO.A 13 47.65 20.77 -2.14 48.49 19.45 -3.73 48.07 20.11 -2.93 3 0 1000.00 -999 ? >ASP.A 14 51.37 15.36 -2.73 53.30 15.83 -3.42 52.33 15.60 -3.07 2 0 1000.00 -999 ? >GLY.A 15 52.38 17.92 1.31 51.48 17.73 1.24 51.93 17.83 1.28 1 0 1000.00 -999 ? >THR~A 16 50.62 18.10 4.68 52.11 18.28 6.23 51.36 18.19 5.46 2 0 1000.00 -999 ? >LEU~A 17 45.98 19.49 5.18 44.81 18.75 3.51 45.40 19.12 4.35 3 0 1000.00 -999 ? >GLU~A 18 48.85 20.06 10.11 48.05 18.24 9.39 48.45 19.15 9.75 2 0 1000.00 -999 ? >ASP~A 19 52.65 22.54 4.95 54.26 21.61 5.98 53.45 22.07 5.47 2 0 1000.00 -999 ? >ILE~A 20 47.90 23.91 2.90 47.32 23.47 1.66 47.61 23.69 2.28 3 0 1000.00 -999 ? >ALA~A 21 46.97 25.98 6.75 46.50 25.15 7.93 46.73 25.56 7.34 2 0 1000.00 -999 ? >GLY~A 22 50.24 27.58 7.80 49.83 27.68 7.09 50.04 27.63 7.44 1 0 1000.00 -999 ? >LYS~A 23 50.83 29.38 4.51 54.64 26.37 1.84 52.74 27.87 3.17 2 0 1000.00 -999 ? >TYR~A 24 46.49 29.95 2.33 47.19 29.68 -0.36 46.84 29.82 0.98 3 0 1000.00 -999 ? >ASN.A 25 48.06 32.88 8.53 48.35 33.37 10.58 48.21 33.12 9.55 2 0 1000.00 -999 ? >THR.A 26 44.34 29.69 9.03 42.85 29.07 7.61 43.59 29.38 8.32 2 0 1000.00 -999 ? >SER~A 27 43.00 26.56 10.72 40.59 26.61 10.59 41.79 26.59 10.66 2 0 1000.00 -999 ? >LEU~A 28 43.80 21.80 10.26 44.44 19.91 9.45 44.12 20.85 9.85 3 0 1000.00 -999 ? >PHE~A 29 37.19 22.66 10.10 34.58 21.95 9.37 35.89 22.31 9.73 3 0 1000.00 -999 ? >ALA~A 30 39.34 25.91 7.04 39.98 27.27 7.29 39.66 26.59 7.16 2 0 1000.00 -999 ? >VAL~A 31 41.66 24.08 4.63 43.84 23.87 4.50 42.75 23.97 4.57 3 0 1000.00 -999 ? >VAL~A 32 39.69 20.83 4.74 39.70 19.11 6.09 39.70 19.97 5.41 3 0 1000.00 -999 ? >GLU~A 33 35.25 23.63 6.14 34.58 25.37 7.15 34.91 24.50 6.65 2 0 1000.00 -999 ? >ALA~A 34 37.89 24.00 0.75 38.94 25.09 0.67 38.42 24.54 0.71 2 0 1000.00 -999 ? >LEU.A 35 39.15 19.30 0.45 41.10 18.69 1.12 40.13 19.00 0.78 3 0 1000.00 -999 ? >PRO.A 36 39.04 18.29 -4.19 37.45 19.34 -3.03 38.25 18.81 -3.61 3 0 1000.00 -999 ? >THR.A 37 34.08 16.77 -2.57 31.92 16.99 -2.58 33.00 16.88 -2.58 2 0 1000.00 -999 ? >ALA.A 38 35.88 14.01 -4.48 36.38 14.12 -5.91 36.13 14.07 -5.19 2 0 1000.00 -999 ? >GLN.A 39 40.40 15.05 -3.65 42.28 16.02 -3.91 41.34 15.53 -3.78 2 0 1000.00 -999 ? >CYH^A 40 36.79 14.97 1.24 36.81 16.74 3.45 36.80 15.85 2.34 2 0 1000.00 -999 ? >THR^A 41 33.55 13.93 2.94 32.48 12.12 2.39 33.02 13.03 2.67 2 0 1000.00 -999 ? >LEU^A 42 32.34 17.43 5.98 34.34 17.96 5.40 33.34 17.69 5.69 3 0 1000.00 -999 ? >ALA^A 43 30.36 14.97 9.05 30.56 13.49 9.40 30.46 14.23 9.22 2 0 1000.00 -999 ? >THR^A 44 29.51 16.62 12.37 27.42 17.15 12.27 28.47 16.89 12.32 2 0 1000.00 -999 ? >GLY.A 45 30.82 15.77 15.82 30.11 15.59 15.53 30.47 15.68 15.67 1 0 1000.00 -999 ? >ASP.A 46 26.21 14.48 16.70 25.63 14.87 14.71 25.92 14.68 15.71 2 0 1000.00 -999 ? >PHE~A 48 33.42 10.87 18.70 35.80 10.11 19.97 34.61 10.49 19.33 3 0 1000.00 -999 ? >ASP~A 49 29.51 7.02 19.39 29.89 7.93 21.26 29.70 7.48 20.33 2 0 1000.00 -999 ? >GLN~A 50 27.97 5.11 13.19 26.91 5.96 11.55 27.44 5.53 12.37 2 0 1000.00 -999 ? >VAL~A 51 32.80 6.43 13.52 33.54 8.18 12.46 33.17 7.30 12.99 3 0 1000.00 -999 ? >TRP~A 52 36.10 4.14 19.37 39.50 6.12 19.48 37.80 5.13 19.43 3 0 1000.00 -999 ? >ASP~A 53 31.75 1.85 17.35 31.56 2.62 19.31 31.65 2.23 18.33 2 0 1000.00 -999 ? >THR~A 54 33.21 1.33 13.06 32.00 1.91 11.36 32.61 1.62 12.21 2 0 1000.00 -999 ? >ILE~A 55 37.63 3.40 12.94 38.42 4.52 12.38 38.03 3.96 12.66 3 0 1000.00 -999 ? >ALA~A 56 37.56 -0.09 15.87 36.94 0.19 17.24 37.25 0.05 16.56 2 0 1000.00 -999 ? >THR.A 57 36.65 -3.14 13.77 34.51 -2.86 13.73 35.58 -3.00 13.75 2 0 1000.00 -999 ? >TRP.A 58 36.59 -0.88 9.74 37.00 2.87 8.64 36.79 0.99 9.19 3 0 1000.00 -999 ? >GLY.A 59 42.04 -3.93 12.27 41.86 -3.08 12.38 41.95 -3.51 12.32 1 0 1000.00 -999 ? >GLU.A 60 47.74 -1.95 13.57 49.59 -2.96 13.53 48.66 -2.46 13.55 2 0 1000.00 -999 ? >VAL^A 61 45.23 1.67 12.06 43.12 2.05 12.52 44.18 1.86 12.29 3 0 1000.00 -999 ? >THR^A 62 47.52 4.59 12.94 49.47 4.79 12.03 48.50 4.69 12.49 2 0 1000.00 -999 ? >LEU^A 63 45.86 6.75 16.90 44.49 7.71 18.26 45.17 7.23 17.58 3 0 1000.00 -999 ? >ILE^A 64 48.55 10.75 13.65 49.50 10.77 12.54 49.03 10.76 13.09 3 0 1000.00 -999 ? >SER^A 65 48.64 13.55 17.18 49.47 14.86 19.02 49.06 14.21 18.10 2 0 1000.00 -999 ? >HIS^A 66 50.14 16.73 12.32 51.26 17.50 10.73 50.70 17.12 11.53 3 0 1000.00 -999 ? >THR.A 67 50.89 19.70 16.04 51.38 19.27 18.11 51.14 19.48 17.07 2 0 1000.00 -999 ? >ALA.A 68 53.32 22.36 14.83 53.16 23.85 15.06 53.24 23.10 14.94 2 0 1000.00 -999 ? >ASP.A 69 55.99 21.12 18.60 55.37 23.09 19.08 55.68 22.10 18.84 2 0 1000.00 -999 ? >ALA^A 70 55.44 17.10 16.63 55.79 16.51 17.99 55.62 16.81 17.31 2 0 1000.00 -999 ? >ILE^A 71 54.00 14.14 13.27 53.63 14.32 11.91 53.81 14.23 12.59 3 0 1000.00 -999 ? >LEU^A 72 53.03 11.50 18.52 54.44 12.57 19.76 53.74 12.04 19.14 3 0 1000.00 -999 ? >GLU^A 73 52.94 9.07 13.27 53.81 8.72 11.38 53.38 8.90 12.32 2 0 1000.00 -999 ? >PHE^A 74 50.29 6.70 19.38 51.13 8.95 20.84 50.71 7.83 20.11 3 0 1000.00 -999 ? >LYS^A 75 49.93 1.97 15.34 53.38 0.29 10.83 51.66 1.13 13.08 2 0 1000.00 -999 ? >SER^A 76 47.30 -0.40 16.74 46.88 1.05 18.66 47.09 0.32 17.70 2 0 1000.00 -999 ? >GLU.A 77 43.85 -4.01 16.03 43.09 -5.96 16.32 43.47 -4.99 16.17 2 0 1000.00 -999 ? >LEU.A 78 40.49 1.99 17.64 40.83 3.87 16.64 40.66 2.93 17.14 3 0 1000.00 -999 ? >PRO.A 79 42.08 2.31 22.49 41.10 0.67 21.34 41.59 1.49 21.91 3 0 1000.00 -999 ? >THR.A 80 37.26 0.35 23.27 35.91 -1.24 23.84 36.58 -0.45 23.55 2 0 1000.00 -999 ? >GLY^A 81 35.96 3.68 24.51 35.41 3.08 24.56 35.69 3.38 24.54 1 0 1000.00 -999 ? >THR^A 82 33.64 4.50 27.42 33.36 3.05 29.01 33.50 3.77 28.21 2 0 1000.00 -999 ? >HIS^A 83 30.88 8.57 26.03 31.16 9.01 24.00 31.02 8.79 25.02 3 0 1000.00 -999 ? >ARG^A 84 32.88 6.14 34.47 31.75 3.39 33.72 32.32 4.77 34.10 2 0 1000.00 -999 ? >HIS.A 85 34.56 10.62 35.63 34.36 9.37 37.31 34.46 10.00 36.47 3 0 1000.00 -999 ? >GLY.A 86 33.32 14.15 30.62 33.69 13.46 30.60 33.51 13.81 30.61 1 0 1000.00 -999 ? >TYR^A 87 37.78 13.15 29.34 39.23 15.51 29.75 38.50 14.33 29.55 3 0 1000.00 -999 ? >PHE^A 88 35.35 8.05 23.82 34.94 5.78 22.23 35.15 6.91 23.02 3 0 1000.00 -999 ? >ASN^A 89 37.94 6.60 29.51 37.16 8.33 30.46 37.55 7.47 29.98 2 0 1000.00 -999 ? >LEU^A 90 41.19 4.55 25.14 40.74 5.76 23.40 40.96 5.15 24.27 3 0 1000.00 -999 ? >GLY^A 92 44.60 -0.52 27.75 43.95 -0.92 27.48 44.28 -0.72 27.61 1 0 1000.00 -999 ? >ASN.A 94 47.87 -2.92 21.05 49.34 -3.01 19.50 48.60 -2.96 20.27 2 0 1000.00 -999 ? >GLY.A 95 49.98 -0.21 24.41 49.26 -0.08 24.13 49.62 -0.15 24.27 1 0 1000.00 -999 ? >LEU^A 96 47.06 2.66 21.93 46.39 4.49 20.97 46.73 3.57 21.45 3 0 1000.00 -999 ? >SER^A 97 45.38 4.17 26.03 46.81 4.30 27.99 46.09 4.24 27.01 2 0 1000.00 -999 ? >GLY^A 98 44.13 7.62 26.97 43.52 7.14 27.07 43.82 7.38 27.02 1 0 1000.00 -999 ? >HIS^A 99 41.73 9.77 29.72 42.23 8.35 31.19 41.98 9.06 30.45 3 0 1000.00 -999 ? >ILE^A 100 39.18 11.22 23.18 39.49 10.90 21.85 39.34 11.06 22.52 3 0 1000.00 -999 ? >ARG.A 101 36.53 17.84 26.98 38.56 20.11 26.64 37.54 18.98 26.81 2 0 1000.00 -999 ? >ALA~A 102 34.58 13.50 22.30 33.83 12.18 22.44 34.21 12.84 22.37 2 0 1000.00 -999 ? >THR~A 103 32.03 16.24 22.91 31.56 16.18 24.99 31.80 16.21 23.95 2 0 1000.00 -999 ? >SER~A 104 34.62 18.82 21.87 35.88 19.64 23.78 35.25 19.23 22.83 2 0 1000.00 -999 ? >CYH~A 105 34.64 17.18 18.44 34.75 15.30 16.39 34.69 16.24 17.42 2 0 1000.00 -999 ? >GLN.A 106 32.83 21.48 17.64 31.02 21.20 18.72 31.93 21.34 18.18 2 0 1000.00 -999 ? >HIS^A 107 33.56 20.50 12.17 32.56 22.32 12.47 33.06 21.41 12.32 3 0 1000.00 -999 ? >ILE^A 108 34.21 13.48 11.84 34.17 12.33 12.75 34.19 12.90 12.29 3 0 1000.00 -999 ? >ALA^A 109 36.53 14.59 7.91 37.42 15.77 7.54 36.98 15.18 7.72 2 0 1000.00 -999 ? >PHE^A 110 35.40 10.02 6.35 34.32 8.73 8.59 34.86 9.38 7.47 3 0 1000.00 -999 ? >ILE^A 111 41.08 13.65 4.00 41.55 14.99 4.22 41.32 14.32 4.11 3 0 1000.00 -999 ? >GLU^A 112 39.65 8.87 0.48 38.54 7.48 -0.68 39.10 8.17 -0.10 2 0 1000.00 -999 ? >ARG^A 113 45.02 15.25 1.65 47.82 16.49 1.59 46.42 15.87 1.62 2 0 1000.00 -999 ? >LYS^A 114 48.18 11.88 -1.78 50.23 10.77 -7.15 49.20 11.33 -4.46 2 0 1000.00 -999 ? >PHE^A 115 52.34 12.85 2.61 54.59 13.83 3.93 53.47 13.34 3.27 3 0 1000.00 -999 ? >MET?A 116 54.44 12.58 -1.62 57.32 13.23 1.48 55.88 12.90 -0.07 2 0 1000.00 -999 ? >GLY.A 117 53.10 10.46 -4.48 52.95 10.34 -3.72 53.02 10.40 -4.10 1 0 1000.00 -999 ? >MET?A 118 51.51 8.03 -2.02 53.19 6.19 1.43 52.35 7.11 -0.30 2 0 1000.00 -999 ? >ASP.A 119 46.85 6.60 -2.23 46.83 6.84 -4.33 46.84 6.72 -3.28 2 0 1000.00 -999 ? >THR.A 120 46.48 8.18 2.00 47.72 9.88 2.54 47.10 9.03 2.27 2 0 1000.00 -999 ? >ALA.A 121 43.10 7.89 3.68 42.39 6.59 3.35 42.74 7.24 3.52 2 0 1000.00 -999 ? >SER.A 122 42.44 9.58 7.00 43.29 11.83 6.64 42.87 10.71 6.82 2 0 1000.00 -999 ? >VAL.A 123 39.69 10.44 9.44 38.21 8.99 10.06 38.95 9.72 9.75 3 0 1000.00 -999 ? >VAL.A 124 40.30 13.80 11.13 41.69 15.22 10.26 40.99 14.51 10.70 3 0 1000.00 -999 ? >PHE.A 125 38.23 12.58 15.22 37.43 9.97 14.59 37.83 11.28 14.91 3 0 1000.00 -999 ? >PHE.A 126 38.52 19.20 12.29 39.90 18.73 9.89 39.21 18.96 11.09 3 0 1000.00 -999 ? >ASN.A 127 39.44 21.97 18.01 40.05 21.82 20.03 39.75 21.90 19.02 2 0 1000.00 -999 ? >ALA.A 128 35.70 24.06 17.76 35.02 24.64 18.99 35.36 24.35 18.38 2 0 1000.00 -999 ? >ASN.A 129 39.96 26.33 17.83 39.40 27.29 19.64 39.68 26.81 18.73 2 0 1000.00 -999 ? >GLY.A 130 39.20 24.01 13.74 39.66 23.90 14.38 39.43 23.95 14.06 1 0 1000.00 -999 ? >ALA.A 131 42.28 22.21 15.00 43.05 22.65 16.24 42.67 22.43 15.62 2 0 1000.00 -999 ? >ALA^A 132 42.82 18.45 14.77 43.78 17.77 13.79 43.30 18.11 14.28 2 0 1000.00 -999 ? >MET?A 133 42.25 16.80 18.15 38.16 17.05 19.26 40.20 16.92 18.70 2 0 1000.00 -999 ? >PHE^A 134 42.24 11.95 17.69 39.69 10.82 17.83 40.97 11.39 17.76 3 0 1000.00 -999 ? >LYS^A 135 43.72 11.80 13.25 46.69 15.93 9.56 45.21 13.87 11.41 2 0 1000.00 -999 ? >ILE^A 136 42.09 7.42 12.52 41.37 6.43 13.30 41.73 6.92 12.91 3 0 1000.00 -999 ? >PHE^A 137 46.78 8.74 8.38 47.04 11.43 7.66 46.91 10.09 8.02 3 0 1000.00 -999 ? >LEU.A 138 43.58 3.41 6.10 41.43 3.51 5.99 42.51 3.46 6.04 3 0 1000.00 -999 ? >GLY.A 139 46.77 0.68 7.54 46.40 0.90 6.86 46.58 0.79 7.20 1 0 1000.00 -999 ? >ARG.A 140 50.43 2.86 4.37 49.81 4.91 2.19 50.12 3.88 3.28 2 0 1000.00 -999 ? >GLN.A 145 49.44 -0.88 -2.67 50.13 1.11 -2.92 49.78 0.11 -2.80 2 0 1000.00 -999 ? >LEU.A 146 45.39 2.16 1.02 45.65 4.19 1.70 45.52 3.18 1.36 3 0 1000.00 -999 ? >LEU~A 147 44.25 -2.39 4.18 45.79 -3.21 5.44 45.02 -2.80 4.81 3 0 1000.00 -999 ? >SER~A 148 41.80 -2.37 0.09 42.01 -4.61 -0.82 41.91 -3.49 -0.36 2 0 1000.00 -999 ? >ALA~A 149 39.71 -4.00 2.81 40.16 -5.16 3.69 39.94 -4.58 3.25 2 0 1000.00 -999 ? >GLN~A 150 41.69 -1.44 6.77 42.93 -0.63 8.31 42.31 -1.04 7.54 2 0 1000.00 -999 ? >VAL~A 151 39.83 1.51 1.90 41.10 2.15 0.25 40.46 1.83 1.07 3 0 1000.00 -999 ? >ALA~A 153 35.24 0.13 4.40 35.73 -0.69 5.59 35.49 -0.28 4.99 2 0 1000.00 -999 ? >PHE~A 154 38.28 5.57 4.28 38.90 8.27 4.73 38.59 6.92 4.51 3 0 1000.00 -999 ? >ARG~A 155 36.84 4.21 -1.75 39.19 4.07 -3.72 38.01 4.14 -2.74 2 0 1000.00 -999 ? >ALA~A 156 31.58 2.95 2.68 31.53 1.45 2.95 31.56 2.20 2.82 2 0 1000.00 -999 ? >LEU~A 157 32.55 4.48 7.21 32.20 4.94 9.29 32.37 4.71 8.25 3 0 1000.00 -999 ? >ALA~A 158 32.04 8.00 4.46 33.18 8.36 3.51 32.61 8.18 3.98 2 0 1000.00 -999 ? >SER~A 159 29.14 7.58 2.02 29.11 5.25 1.30 29.12 6.42 1.66 2 0 1000.00 -999 ? >LEU~A 161 28.83 9.74 7.39 29.59 8.82 9.19 29.21 9.28 8.29 3 0 1000.00 -999 ? >MET?B 3 48.09 31.87 47.63 47.50 27.68 48.13 47.79 29.78 47.88 2 0 1000.00 -999 ? >THR~B 4 50.96 32.20 45.14 52.62 33.10 46.19 51.79 32.65 45.67 2 0 1000.00 -999 ? >LEU~B 5 52.34 29.86 41.16 52.41 28.46 39.52 52.38 29.16 40.34 3 0 1000.00 -999 ? >ASN~B 6 56.17 29.99 44.77 58.11 29.13 44.87 57.14 29.56 44.82 2 0 1000.00 -999 ? >GLU~B 7 53.28 30.73 48.95 52.10 32.23 49.86 52.69 31.48 49.40 2 0 1000.00 -999 ? >LEU~B 8 49.89 26.34 45.03 48.28 25.02 44.45 49.08 25.68 44.74 3 0 1000.00 -999 ? >LEU~B 9 54.46 24.28 43.60 53.80 24.29 41.54 54.13 24.28 42.57 3 0 1000.00 -999 ? >ALA~B 10 55.35 23.61 48.04 55.90 24.78 48.83 55.62 24.19 48.44 2 0 1000.00 -999 ? >THR~B 11 52.24 21.95 49.54 50.57 23.29 49.24 51.40 22.62 49.39 2 0 1000.00 -999 ? >ASN.B 12 53.61 18.09 47.82 55.52 18.64 48.56 54.56 18.37 48.19 2 0 1000.00 -999 ? >PRO.B 13 50.38 20.73 43.78 50.24 19.20 45.39 50.31 19.96 44.58 3 0 1000.00 -999 ? >ASP.B 14 48.63 14.38 44.47 46.86 14.58 45.59 47.74 14.48 45.03 2 0 1000.00 -999 ? >GLY.B 15 46.65 16.63 40.69 47.53 16.73 40.68 47.09 16.68 40.68 1 0 1000.00 -999 ? >THR~B 16 47.82 17.41 37.16 46.19 17.15 35.78 47.00 17.28 36.47 2 0 1000.00 -999 ? >LEU~B 17 51.69 20.21 36.41 53.18 19.66 37.89 52.44 19.94 37.15 3 0 1000.00 -999 ? >GLU~B 18 48.33 19.85 31.65 49.63 18.29 32.21 48.98 19.07 31.93 2 0 1000.00 -999 ? >ASP~B 19 44.34 21.24 36.94 43.28 19.80 35.81 43.81 20.52 36.37 2 0 1000.00 -999 ? >ILE~B 20 48.74 23.76 38.96 49.46 23.44 40.14 49.10 23.60 39.55 3 0 1000.00 -999 ? >ALA~B 21 48.66 26.13 35.14 49.23 25.49 33.88 48.94 25.81 34.51 2 0 1000.00 -999 ? >GLY~B 22 45.05 26.88 34.31 45.43 26.98 35.04 45.24 26.93 34.68 1 0 1000.00 -999 ? >LYS~B 23 44.24 27.94 37.85 43.61 26.45 44.02 43.93 27.19 40.94 2 0 1000.00 -999 ? >TYR~B 24 48.41 30.00 39.60 48.22 29.73 42.38 48.31 29.87 40.99 3 0 1000.00 -999 ? >ASN.B 25 45.57 32.76 33.98 43.46 32.54 34.24 44.51 32.65 34.11 2 0 1000.00 -999 ? >THR.B 26 49.84 30.61 32.85 51.53 30.35 34.16 50.69 30.48 33.51 2 0 1000.00 -999 ? >SER~B 27 51.76 27.98 30.89 54.10 28.63 30.66 52.93 28.30 30.77 2 0 1000.00 -999 ? >LEU~B 28 52.60 23.22 31.11 52.99 21.24 31.93 52.79 22.23 31.52 3 0 1000.00 -999 ? >PHE~B 29 58.66 26.23 31.06 61.35 26.54 31.78 60.01 26.39 31.42 3 0 1000.00 -999 ? >ALA~B 30 55.71 28.36 34.26 54.61 29.42 34.09 55.16 28.89 34.18 2 0 1000.00 -999 ? >VAL~B 31 54.31 25.87 36.77 52.33 25.00 37.05 53.32 25.43 36.91 3 0 1000.00 -999 ? >VAL~B 32 57.19 23.41 36.31 57.57 21.78 34.93 57.38 22.59 35.62 3 0 1000.00 -999 ? >GLU~B 33 60.82 28.44 35.92 60.78 29.91 34.40 60.80 29.17 35.16 2 0 1000.00 -999 ? >ALA~B 34 58.21 26.98 40.01 56.88 27.70 40.10 57.55 27.34 40.05 2 0 1000.00 -999 ? >LEU.B 35 58.42 22.13 40.60 56.84 20.86 39.88 57.63 21.50 40.24 3 0 1000.00 -999 ? >PRO.B 36 58.63 22.26 45.57 60.07 22.75 43.94 59.35 22.50 44.75 3 0 1000.00 -999 ? >THR.B 37 64.10 21.82 43.12 65.57 23.27 43.75 64.83 22.54 43.44 2 0 1000.00 -999 ? >ALA.B 38 63.88 18.57 45.07 63.44 18.42 46.52 63.66 18.50 45.79 2 0 1000.00 -999 ? >GLN.B 39 59.25 17.52 44.28 57.53 18.57 44.97 58.39 18.04 44.63 2 0 1000.00 -999 ? >CYH^B 40 62.47 19.21 39.41 61.49 20.79 37.27 61.98 20.00 38.34 2 0 1000.00 -999 ? >THR^B 41 65.64 19.62 37.37 67.36 18.36 37.71 66.50 18.99 37.54 2 0 1000.00 -999 ? >LEU^B 42 64.93 23.28 34.42 62.97 23.90 35.06 63.95 23.59 34.74 3 0 1000.00 -999 ? >ALA^B 43 67.53 21.80 31.10 67.93 20.37 30.73 67.73 21.08 30.91 2 0 1000.00 -999 ? >THR^B 44 67.56 23.77 27.84 69.44 24.83 27.71 68.50 24.30 27.78 2 0 1000.00 -999 ? >GLY.B 45 66.00 22.37 24.69 66.78 22.56 24.81 66.39 22.46 24.75 1 0 1000.00 -999 ? >ASP.B 46 70.58 23.29 23.53 72.18 23.22 22.17 71.38 23.26 22.85 2 0 1000.00 -999 ? >ARG~B 47 72.56 19.88 26.69 74.26 18.85 29.03 73.41 19.36 27.86 2 0 1000.00 -999 ? >PHE~B 48 65.27 16.93 21.66 63.30 15.20 20.67 64.29 16.07 21.17 3 0 1000.00 -999 ? >ASP~B 49 70.23 14.98 20.17 69.38 16.20 18.69 69.80 15.59 19.43 2 0 1000.00 -999 ? >GLN~B 50 73.00 14.06 26.23 74.00 15.48 27.45 73.50 14.77 26.84 2 0 1000.00 -999 ? >VAL~B 51 68.16 13.21 26.34 66.91 14.52 27.55 67.54 13.86 26.95 3 0 1000.00 -999 ? >TRP~B 52 65.11 9.85 20.90 61.28 10.57 21.39 63.19 10.21 21.15 3 0 1000.00 -999 ? >ASP~B 53 70.40 9.34 22.23 70.34 9.99 20.22 70.37 9.67 21.22 2 0 1000.00 -999 ? >THR~B 54 69.53 8.07 26.42 70.64 9.03 27.99 70.08 8.55 27.21 2 0 1000.00 -999 ? >ILE~B 55 64.68 8.36 27.16 63.68 9.19 27.75 64.18 8.78 27.46 3 0 1000.00 -999 ? >ALA~B 56 65.85 5.22 24.08 66.32 5.67 22.70 66.09 5.44 23.39 2 0 1000.00 -999 ? >THR.B 57 68.04 2.79 26.06 69.94 3.85 26.20 68.99 3.32 26.13 2 0 1000.00 -999 ? >TRP.B 58 67.55 4.81 30.05 65.97 8.15 31.40 66.76 6.48 30.73 3 0 1000.00 -999 ? >GLY.B 59 63.42 -0.11 27.97 63.26 0.73 27.91 63.34 0.31 27.94 1 0 1000.00 -999 ? >GLU^B 60 57.18 -0.35 27.90 55.88 -2.01 27.80 56.53 -1.18 27.85 2 0 1000.00 -999 ? >VAL^B 61 58.35 3.78 28.92 60.08 4.94 28.27 59.22 4.36 28.60 3 0 1000.00 -999 ? >THR^B 62 55.06 5.60 28.36 53.22 5.20 29.44 54.14 5.40 28.90 2 0 1000.00 -999 ? >LEU^B 63 55.63 8.45 24.48 55.69 9.99 22.96 55.66 9.22 23.72 3 0 1000.00 -999 ? >ILE^B 64 51.64 10.96 27.87 50.77 10.68 29.00 51.20 10.82 28.43 3 0 1000.00 -999 ? >SER^B 65 50.58 13.64 24.38 49.71 14.71 22.41 50.14 14.18 23.39 2 0 1000.00 -999 ? >HIS^B 66 47.97 16.06 29.22 46.45 16.63 30.55 47.21 16.34 29.88 3 0 1000.00 -999 ? >THR.B 67 46.17 18.51 25.56 46.11 18.06 23.45 46.14 18.28 24.51 2 0 1000.00 -999 ? >ALA.B 68 42.74 19.75 26.59 42.26 21.19 26.46 42.50 20.47 26.53 2 0 1000.00 -999 ? >ASP.B 69 40.84 18.25 22.45 40.29 20.28 22.39 40.56 19.26 22.42 2 0 1000.00 -999 ? >ALA^B 70 42.96 14.52 24.11 43.04 14.03 22.67 43.00 14.28 23.39 2 0 1000.00 -999 ? >ILE^B 71 45.14 12.48 27.79 45.38 12.82 29.18 45.26 12.65 28.49 3 0 1000.00 -999 ? >LEU^B 72 47.37 10.19 22.78 45.73 10.58 21.44 46.55 10.38 22.11 3 0 1000.00 -999 ? >GLU^B 73 48.32 8.11 28.20 47.42 7.42 29.97 47.87 7.76 29.09 2 0 1000.00 -999 ? >PHE^B 74 52.16 3.95 22.13 52.40 1.66 20.53 52.28 2.81 21.33 3 0 1000.00 -999 ? >LYS^B 75 53.75 2.17 26.19 54.26 -0.17 31.18 54.00 1.00 28.69 2 0 1000.00 -999 ? >SER^B 76 56.86 1.07 24.33 56.54 2.59 22.46 56.70 1.83 23.39 2 0 1000.00 -999 ? >GLU^B 77 63.00 0.48 23.59 64.09 -1.24 22.99 63.55 -0.38 23.29 2 0 1000.00 -999 ? >LEU.B 78 62.04 5.98 23.58 61.17 7.94 23.78 61.60 6.96 23.68 3 0 1000.00 -999 ? >PRO.B 79 60.43 5.61 18.54 62.09 4.71 19.70 61.26 5.16 19.12 3 0 1000.00 -999 ? >THR.B 80 65.78 6.13 18.02 67.24 4.54 18.02 66.51 5.33 18.02 2 0 1000.00 -999 ? >GLY^B 81 65.83 8.72 15.24 66.57 8.70 15.52 66.20 8.71 15.38 1 0 1000.00 -999 ? >THR^B 82 67.73 10.73 12.64 67.99 10.15 10.57 67.86 10.44 11.60 2 0 1000.00 -999 ? >HIS^B 83 68.35 15.58 13.79 67.93 15.89 15.82 68.14 15.74 14.80 3 0 1000.00 -999 ? >ARG^B 84 66.44 13.04 5.16 68.23 10.57 4.86 67.33 11.80 5.01 2 0 1000.00 -999 ? >HIS.B 85 64.39 17.31 4.55 65.04 16.25 2.86 64.72 16.78 3.70 3 0 1000.00 -999 ? >GLY.B 86 64.42 20.18 10.06 64.30 19.39 10.00 64.36 19.79 10.03 1 0 1000.00 -999 ? >TYR^B 87 60.39 17.53 11.04 58.23 19.30 11.21 59.31 18.41 11.13 3 0 1000.00 -999 ? >PHE^B 88 64.72 13.45 16.29 65.91 11.33 17.71 65.31 12.39 17.00 3 0 1000.00 -999 ? >ASN^B 89 62.68 11.20 10.82 62.52 13.05 9.77 62.60 12.13 10.29 2 0 1000.00 -999 ? >LEU^B 90 60.66 8.24 15.46 60.69 9.51 17.20 60.67 8.87 16.33 3 0 1000.00 -999 ? >ARG.B 91 64.72 3.22 10.64 66.30 4.55 8.39 65.51 3.88 9.51 2 0 1000.00 -999 ? >GLY.B 92 60.07 2.67 15.49 60.13 2.47 14.71 60.10 2.57 15.10 1 0 1000.00 -999 ? >ASN.B 94 57.72 -1.14 19.66 59.36 -2.47 19.90 58.54 -1.81 19.78 2 0 1000.00 -999 ? >GLY.B 95 54.04 0.80 17.17 54.73 1.20 17.28 54.39 1.00 17.22 1 0 1000.00 -999 ? >LEU^B 96 55.99 4.51 19.39 56.05 6.44 20.36 56.02 5.47 19.87 3 0 1000.00 -999 ? >SER^B 97 56.86 6.46 15.24 55.41 5.90 13.36 56.14 6.18 14.30 2 0 1000.00 -999 ? >GLY^B 98 56.68 10.08 14.15 57.42 9.83 14.00 57.05 9.95 14.07 1 0 1000.00 -999 ? >HIS^B 99 57.93 12.76 11.05 57.83 11.19 9.67 57.88 11.98 10.36 3 0 1000.00 -999 ? >ILE^B 100 60.24 15.36 17.36 60.23 14.94 18.68 60.24 15.15 18.02 3 0 1000.00 -999 ? >ARG^B 101 59.00 22.87 13.83 56.50 23.67 12.26 57.75 23.27 13.04 2 0 1000.00 -999 ? >ALA.B 102 64.04 20.18 15.82 65.16 20.15 14.79 64.60 20.17 15.31 2 0 1000.00 -999 ? >THR.B 103 63.76 23.88 16.69 63.01 25.65 15.69 63.39 24.77 16.19 2 0 1000.00 -999 ? >SER.B 104 60.65 23.36 18.81 58.90 22.81 17.24 59.78 23.08 18.03 2 0 1000.00 -999 ? >CYH.B 105 62.06 22.13 22.12 62.82 20.40 24.16 62.44 21.26 23.14 2 0 1000.00 -999 ? >GLN.B 106 62.22 26.90 22.86 64.06 27.13 21.80 63.14 27.01 22.33 2 0 1000.00 -999 ? >HIS^B 107 62.33 25.74 28.62 62.81 27.78 28.56 62.57 26.76 28.59 3 0 1000.00 -999 ? >ILE^B 108 64.41 19.07 28.71 64.85 17.95 27.84 64.63 18.51 28.28 3 0 1000.00 -999 ? >ALA^B 109 62.24 19.01 32.78 61.01 19.77 33.31 61.62 19.39 33.04 2 0 1000.00 -999 ? >PHE^B 110 65.09 15.10 33.91 66.47 14.40 31.57 65.78 14.75 32.74 3 0 1000.00 -999 ? >ILE^B 111 58.71 16.31 36.97 57.73 17.35 36.82 58.22 16.83 36.89 3 0 1000.00 -999 ? >GLU^B 112 62.01 12.30 40.15 63.77 11.58 41.12 62.89 11.94 40.64 2 0 1000.00 -999 ? >ARG^B 113 54.67 16.49 39.72 51.61 16.54 39.92 53.14 16.51 39.82 2 0 1000.00 -999 ? >LYS^B 114 53.34 12.17 43.42 53.93 8.63 47.14 53.64 10.40 45.28 2 0 1000.00 -999 ? >PHE^B 115 49.20 11.82 38.99 46.87 12.15 37.48 48.03 11.99 38.23 3 0 1000.00 -999 ? >MET?B 116 47.05 10.25 42.75 44.26 10.89 40.94 45.66 10.57 41.85 2 0 1000.00 -999 ? >GLY.B 117 49.24 9.28 45.70 49.51 9.17 44.99 49.38 9.23 45.34 1 0 1000.00 -999 ? >MET?B 118 51.86 7.34 43.74 49.92 4.03 41.94 50.89 5.68 42.84 2 0 1000.00 -999 ? >ASP.B 119 56.71 7.65 43.63 56.89 8.01 45.69 56.80 7.83 44.66 2 0 1000.00 -999 ? >THR.B 120 55.93 9.30 39.39 54.09 10.43 39.12 55.01 9.87 39.26 2 0 1000.00 -999 ? >ALA.B 121 58.95 10.28 37.32 60.15 9.38 37.54 59.55 9.83 37.43 2 0 1000.00 -999 ? >SER.B 122 58.64 12.06 33.99 56.99 13.76 34.61 57.82 12.91 34.30 2 0 1000.00 -999 ? >VAL.B 123 60.68 13.90 31.40 62.59 13.24 30.62 61.64 13.57 31.01 3 0 1000.00 -999 ? >VAL.B 124 58.70 16.76 29.89 56.95 17.51 30.93 57.83 17.14 30.41 3 0 1000.00 -999 ? >PHE.B 125 60.80 16.47 25.63 62.51 14.30 26.08 61.65 15.38 25.86 3 0 1000.00 -999 ? >PHE.B 126 58.16 22.42 28.73 57.50 21.38 31.24 57.83 21.90 29.99 3 0 1000.00 -999 ? >ASN.B 127 56.93 24.34 22.17 55.01 24.90 22.91 55.97 24.62 22.54 2 0 1000.00 -999 ? >ALA.B 128 58.65 28.18 23.21 59.00 29.02 21.98 58.82 28.60 22.59 2 0 1000.00 -999 ? >ASN.B 129 53.82 28.62 23.52 53.73 29.75 21.72 53.77 29.19 22.62 2 0 1000.00 -999 ? >GLY.B 130 55.63 26.76 27.46 55.20 26.47 26.87 55.41 26.62 27.16 1 0 1000.00 -999 ? >ALA.B 131 53.31 23.91 26.51 52.28 24.01 25.40 52.79 23.96 25.95 2 0 1000.00 -999 ? >ALA^B 132 54.31 20.25 26.73 53.80 19.26 27.77 54.06 19.75 27.25 2 0 1000.00 -999 ? >MET?B 133 55.10 18.77 23.32 58.66 20.56 21.83 56.88 19.66 22.58 2 0 1000.00 -999 ? >PHE^B 134 56.77 14.55 23.36 59.32 15.00 22.29 58.05 14.77 22.82 3 0 1000.00 -999 ? >LYS^B 135 56.00 13.64 28.23 51.45 16.28 31.71 53.72 14.96 29.97 2 0 1000.00 -999 ? >ILE^B 136 59.19 10.21 28.44 60.10 9.69 27.45 59.65 9.95 27.94 3 0 1000.00 -999 ? >PHE^B 137 54.78 9.63 32.92 53.47 12.06 33.39 54.13 10.85 33.15 3 0 1000.00 -999 ? >LEU.B 138 59.93 5.88 35.01 61.87 6.81 34.80 60.90 6.34 34.91 3 0 1000.00 -999 ? >GLY.B 139 57.35 2.29 34.31 57.87 2.60 34.88 57.61 2.44 34.60 1 0 1000.00 -999 ? >ARG.B 140 53.42 2.14 38.58 54.39 4.51 40.25 53.91 3.32 39.41 2 0 1000.00 -999 ? >ASP.B 141 58.97 -3.13 39.89 58.72 -2.32 41.84 58.85 -2.73 40.87 2 0 1000.00 -999 ? >SER.B 142 55.85 -5.92 40.62 57.51 -7.45 41.52 56.68 -6.68 41.07 2 0 1000.00 -999 ? >HIS.B 143 57.94 -4.82 44.96 59.03 -6.51 45.56 58.48 -5.66 45.26 3 0 1000.00 -999 ? >ARG.B 144 50.23 -1.32 42.91 49.74 -2.31 45.77 49.98 -1.82 44.34 2 0 1000.00 -999 ? >GLN.B 145 57.85 -0.01 44.97 57.46 1.56 46.36 57.66 0.78 45.67 2 0 1000.00 -999 ? >LEU.B 146 59.49 4.31 39.96 58.35 6.07 39.44 58.92 5.19 39.70 3 0 1000.00 -999 ? >LEU~B 147 61.54 0.42 36.56 60.49 -1.09 35.44 61.02 -0.33 36.00 3 0 1000.00 -999 ? >SER~B 148 64.71 1.08 40.09 64.38 0.13 42.29 64.55 0.60 41.19 2 0 1000.00 -999 ? >ALA~B 149 66.97 0.71 37.04 67.03 -0.49 36.10 67.00 0.11 36.57 2 0 1000.00 -999 ? >GLN~B 150 63.39 2.37 33.67 61.48 2.48 32.73 62.43 2.42 33.20 2 0 1000.00 -999 ? >VAL~B 151 64.94 5.72 38.35 63.85 5.86 40.23 64.40 5.79 39.29 3 0 1000.00 -999 ? >ASP~B 152 69.57 4.21 38.87 69.15 3.36 40.76 69.36 3.79 39.81 2 0 1000.00 -999 ? >ALA~B 153 69.31 6.25 34.89 68.91 5.37 33.70 69.11 5.81 34.30 2 0 1000.00 -999 ? >PHE~B 154 64.41 10.07 35.67 62.66 12.27 35.95 63.54 11.17 35.81 3 0 1000.00 -999 ? >ARG~B 155 67.07 9.44 41.47 65.31 8.57 43.82 66.19 9.01 42.64 2 0 1000.00 -999 ? >ALA~B 156 71.88 10.21 36.47 72.46 8.90 35.97 72.17 9.56 36.22 2 0 1000.00 -999 ? >LEU~B 157 69.75 11.48 32.32 69.58 12.11 30.26 69.66 11.79 31.29 3 0 1000.00 -999 ? >ALA~B 158 69.10 14.80 35.19 68.03 14.64 36.28 68.57 14.72 35.74 2 0 1000.00 -999 ? >SER~B 159 72.32 15.25 37.18 72.05 13.90 39.18 72.18 14.57 38.18 2 0 1000.00 -999 ? >GLU~B 160 74.20 13.66 32.46 75.01 11.95 31.51 74.60 12.81 31.99 2 0 1000.00 -999 ? >LEU~B 161 70.99 17.81 32.22 70.44 16.49 30.60 70.72 17.15 31.41 3 0 1000.00 -999 ? >GLN.B 162 71.26 19.69 37.46 70.91 19.22 39.51 71.09 19.46 38.48 2 0 1000.00 -999 ? >PRO.B 163 74.75 24.20 36.58 75.44 22.27 35.72 75.10 23.23 36.15 3 0 1000.00 -999 ?