REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-JUL-07 2QPV COMPND UNCHARACTERIZED PROTEIN ATU1531; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR.; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 STRAIN: C58; SOURCE 5 ATCC: 33970; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET DERIVATIVE AUTHOR C.CHANG,T.A.BINKOWSKI,X.XU,A.SAVCHENKO,A.JOACHIMIAK,MIDWEST CENTER AUTHOR 2 FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 4 8 HET MSE A 30 8 HET MSE A 108 8 HET MSE A 126 8 HET MSE B 1 8 HET MSE B 4 8 HET MSE B 30 8 HET MSE B 108 8 HET MSE B 126 8 HET ACY A 151 4 HET ACY A 152 4 SITE 1 AC1 3 GLN A 5 ARG A 104 GLU B 114 SITE 1 AC2 2 SER A 6 ARG A 7 >MET?A 1 59.26 15.23 13.94 58.29 13.97 9.86 58.77 14.60 11.90 2 0 12.00 -999 ? CH3 ACY A 151 >PRO.A 2 59.90 14.69 18.04 59.85 13.24 16.31 59.88 13.96 17.17 3 0 6.13 -999 ? CH3 ACY A 151 >VAL.A 3 59.31 8.96 17.12 60.30 6.98 16.91 59.81 7.97 17.02 3 0 6.71 -999 ? CH3 ACY A 151 >MET?A 4 56.04 8.54 18.95 53.53 10.94 16.46 54.78 9.74 17.70 2 0 4.95 -999 ? O ACY A 151 >GLN.A 5 53.26 5.12 23.39 51.51 5.61 24.53 52.39 5.36 23.96 2 0 -5.39 -999 ? O ACY A 152s >SER^A 6 52.25 3.56 19.40 53.81 2.01 18.33 53.03 2.78 18.86 2 0 -5.95 -999 ? CH3 ACY A 152s >ARG^A 7 46.84 -0.01 22.17 46.22 1.55 24.72 46.53 0.77 23.44 2 0 -3.65 -999 ? O ACY A 152s >ILE^A 8 49.80 -2.52 16.31 50.56 -2.80 14.99 50.18 -2.66 15.65 3 0 7.84 -999 ? CH3 ACY A 152 >ILE^A 9 43.96 -1.10 17.31 43.56 -0.23 17.86 43.76 -0.66 17.59 3 0 8.93 -999 ? O ACY A 152 >HIS^A 10 45.91 -6.94 16.17 46.67 -8.25 17.61 46.29 -7.60 16.89 3 0 10.68 -999 ? CH3 ACY A 152 >LEU^A 11 40.03 -7.74 15.67 38.51 -6.65 14.55 39.27 -7.20 15.11 3 0 15.82 -999 ? O ACY A 152 >SER^A 12 40.62 -11.31 13.17 42.00 -12.77 14.52 41.31 -12.04 13.85 2 0 17.63 -999 ? CH3 ACY A 152 >VAL^A 13 37.96 -11.53 10.41 37.29 -9.72 9.34 37.62 -10.62 9.88 3 0 21.61 -999 ? CH3 ACY A 152 >GLU.A 14 36.38 -15.94 11.45 35.59 -17.59 12.44 35.98 -16.76 11.94 2 0 25.57 -999 ? CH3 ACY A 152 >LYS.A 15 36.65 -14.07 5.49 31.21 -14.20 5.14 33.93 -14.13 5.31 2 0 30.30 -999 ? CH3 ACY A 152 >PRO~A 16 37.91 -15.93 1.72 38.80 -14.55 3.22 38.35 -15.24 2.47 3 0 28.49 -999 ? CH3 ACY A 152 >TRP~A 17 44.90 -9.99 2.61 46.37 -11.23 -0.81 45.64 -10.61 0.90 3 0 25.04 -999 ? CH3 ACY A 152 >ALA~A 18 41.38 -10.71 -0.73 41.45 -11.61 -1.95 41.41 -11.16 -1.34 2 0 29.15 -999 ? CH3 ACY A 152 >GLU~A 19 35.25 -11.06 0.52 34.17 -12.69 1.34 34.71 -11.88 0.93 2 0 30.32 -999 ? CH3 ACY A 152 >VAL~A 20 38.38 -8.17 3.14 38.78 -8.77 5.22 38.58 -8.47 4.18 3 0 24.22 -999 ? CH3 ACY A 152 >TYR~A 21 42.80 -5.41 -0.28 44.13 -3.44 -1.74 43.47 -4.43 -1.01 3 0 25.71 -999 ? CH3 ACY A 152 >ASP~A 22 37.59 -6.77 -2.44 38.83 -7.63 -3.94 38.21 -7.20 -3.19 2 0 30.68 -999 ? CH3 ACY A 152 >PHE~A 23 33.73 -4.30 2.40 31.80 -2.77 3.77 32.76 -3.54 3.08 3 0 27.33 -999 ? O ACY A 152 >ALA~A 24 37.91 -2.30 3.08 38.70 -2.96 4.23 38.31 -2.63 3.65 2 0 22.93 -999 ? CH3 ACY A 152 >ALA~A 25 40.21 -0.65 0.49 41.23 -1.43 -0.35 40.72 -1.04 0.07 2 0 25.63 -999 ? CH3 ACY A 152 >ASN~A 26 36.01 0.08 -1.78 34.70 1.12 -3.13 35.36 0.60 -2.46 2 0 31.14 -999 ? O ACY A 152 >PRO~A 27 38.83 4.88 -1.31 37.19 3.82 -0.21 38.01 4.35 -0.76 3 0 27.78 -999 ? O ACY A 152 >GLY~A 28 33.36 4.70 -0.62 33.68 4.13 -0.18 33.52 4.41 -0.40 1 0 29.96 -999 ? O ACY A 152 >ASN~A 29 33.13 0.41 1.64 32.26 -0.72 0.06 32.69 -0.16 0.85 2 0 29.77 -999 ? O ACY A 152 >MET?A 30 34.38 3.67 4.60 38.11 5.02 5.48 36.25 4.35 5.04 2 0 22.43 -999 ? O ACY A 152 >PRO~A 31 31.32 6.77 3.86 31.84 5.32 5.49 31.58 6.04 4.67 3 0 27.16 -999 ? O ACY A 152 >ARG~A 32 28.47 0.43 3.28 27.37 -2.40 2.76 27.92 -0.99 3.02 2 0 31.06 -999 ? O ACY A 152 >TRP~A 33 34.06 0.13 6.51 37.69 0.62 7.95 35.87 0.38 7.23 3 0 21.85 -999 ? O ACY A 152 >ALA~A 34 34.35 4.29 10.13 35.47 4.85 9.27 34.91 4.57 9.70 2 0 21.03 -999 ? O ACY A 152 >ALA~A 35 32.02 6.22 12.49 31.85 5.93 13.98 31.94 6.08 13.24 2 0 21.22 -999 ? O ACY A 152 >GLY~A 36 33.87 9.52 11.93 33.49 9.04 11.38 33.68 9.28 11.66 1 0 21.92 -999 ? O ACY A 152 >LEU~A 37 33.72 8.49 7.30 35.67 9.09 6.60 34.69 8.79 6.95 3 0 24.11 -999 ? O ACY A 151 >ALA~A 38 29.21 8.12 8.88 28.58 7.85 10.24 28.89 7.98 9.56 2 0 26.31 -999 ? O ACY A 152 >GLY.A 39 28.29 11.57 7.47 28.68 10.98 7.10 28.49 11.28 7.28 1 0 29.09 -999 ? O ACY A 151 >GLY.A 40 29.83 10.64 4.09 30.41 10.88 4.59 30.12 10.76 4.34 1 0 29.60 -999 ? O ACY A 151 >LEU.A 41 33.96 9.38 2.31 36.16 9.45 2.58 35.06 9.41 2.44 3 0 26.74 -999 ? O ACY A 151 >GLU^A 42 31.04 13.70 -1.08 30.79 13.94 1.03 30.91 13.82 -0.03 2 0 30.86 -999 ? O ACY A 151 >ALA^A 43 35.79 11.82 -4.12 35.69 10.86 -5.30 35.74 11.34 -4.71 2 0 32.27 -999 ? O ACY A 151 >ASP^A 44 37.70 15.71 -3.32 37.64 17.82 -3.45 37.67 16.76 -3.39 2 0 30.35 -999 ? O ACY A 151 >GLY.A 45 40.61 15.22 -7.30 40.51 14.66 -6.76 40.56 14.94 -7.03 1 0 31.83 -999 ? O ACY A 151 >GLU.A 46 44.31 11.34 -8.42 43.55 12.16 -10.25 43.93 11.75 -9.34 2 0 33.27 -999 ? O ACY A 151 >ASP^A 47 42.69 12.69 -2.11 42.77 14.77 -2.40 42.73 13.73 -2.25 2 0 26.46 -999 ? O ACY A 151 >TRP^A 48 39.67 9.10 -1.56 36.25 7.85 -3.05 37.96 8.48 -2.31 3 0 28.66 -999 ? O ACY A 151 >ILE^A 49 36.71 16.10 0.78 36.15 17.37 0.49 36.43 16.74 0.63 3 0 27.62 -999 ? O ACY A 151 >ALA^A 50 34.84 14.38 4.68 35.35 13.56 5.84 35.10 13.97 5.26 2 0 24.26 -999 ? O ACY A 151 >LYS^A 51 32.40 17.29 4.88 30.19 19.50 0.45 31.29 18.39 2.66 2 0 32.63 -999 ? O ACY A 151 >GLY.A 52 30.71 18.84 7.89 31.33 18.57 8.17 31.02 18.71 8.03 1 0 27.82 -999 ? O ACY A 151 >GLY.A 53 29.88 19.24 11.55 30.38 19.80 11.27 30.13 19.52 11.41 1 0 27.08 -999 ? O ACY A 151 >PRO.A 54 32.74 17.92 14.54 31.85 19.91 13.88 32.29 18.92 14.21 3 0 23.95 -999 ? O ACY A 151 >LEU.A 55 36.70 19.81 12.53 37.07 17.63 12.63 36.88 18.72 12.58 3 0 20.49 -999 ? O ACY A 151 >GLY.A 56 33.86 21.06 8.85 34.60 20.79 8.94 34.23 20.92 8.89 1 0 25.52 -999 ? O ACY A 151 >GLU^A 57 36.97 21.49 5.04 37.24 19.87 3.76 37.10 20.68 4.40 2 0 25.67 -999 ? O ACY A 151 >VAL^A 58 39.18 16.75 6.73 38.89 15.60 8.58 39.03 16.17 7.65 3 0 20.77 -999 ? O ACY A 151 >ARG^A 59 42.74 17.04 0.69 40.68 18.67 -0.95 41.71 17.85 -0.13 2 0 26.94 -999 ? O ACY A 151 >VAL^A 60 42.00 11.69 3.35 41.08 10.20 4.76 41.54 10.94 4.05 3 0 21.25 -999 ? O ACY A 151 >ASN^A 61 45.87 11.16 0.67 47.00 10.38 -0.96 46.43 10.77 -0.15 2 0 23.38 -999 ? O ACY A 151 >PHE^A 62 42.40 5.91 1.02 40.19 6.35 2.67 41.30 6.13 1.85 3 0 23.79 -999 ? O ACY A 151 >ALA.A 63 47.72 4.34 -0.58 48.31 3.21 0.28 48.01 3.77 -0.15 2 0 23.27 -999 ? O ACY A 151 >PRO.A 64 49.75 3.60 -4.46 47.70 3.41 -3.56 48.72 3.50 -4.01 3 0 27.05 -999 ? O ACY A 151 >HIS.A 65 43.47 -0.49 -5.36 41.61 -0.12 -4.45 42.54 -0.30 -4.90 3 0 29.42 -999 ? CH3 ACY A 152 >ASN.A 66 49.31 -2.51 -3.18 48.42 -2.42 -1.26 48.87 -2.46 -2.22 2 0 24.63 -999 ? CH3 ACY A 152 >GLU.A 67 48.15 -7.78 -5.86 48.91 -7.52 -7.79 48.53 -7.65 -6.82 2 0 31.77 -999 ? CH3 ACY A 152 >PHE.A 68 52.49 -5.98 -0.89 54.49 -6.70 -2.73 53.49 -6.34 -1.81 3 0 25.65 -999 ? CH3 ACY A 152 >GLY.A 69 46.86 -5.79 1.79 47.42 -5.24 1.63 47.14 -5.52 1.71 1 0 22.43 -999 ? CH3 ACY A 152 >VAL.A 70 47.95 -2.20 2.51 50.02 -1.38 2.51 48.99 -1.79 2.51 3 0 20.80 -999 ? CH3 ACY A 152 >ILE.A 71 43.85 -0.01 3.58 42.57 -0.57 3.42 43.21 -0.29 3.50 3 0 21.30 -999 ? CH3 ACY A 152 >ASP.A 72 48.94 3.37 4.43 50.14 1.83 5.24 49.54 2.60 4.84 2 0 18.10 -999 ? CH3 ACY A 152 >HIS^A 73 43.91 6.20 5.90 43.14 5.31 7.64 43.52 5.75 6.77 3 0 18.73 -999 ? O ACY A 151 >VAL^A 74 47.08 10.21 5.51 49.01 11.15 4.98 48.04 10.68 5.25 3 0 17.15 -999 ? O ACY A 151 >VAL^A 75 44.45 12.42 7.18 42.89 11.72 8.57 43.67 12.07 7.88 3 0 16.92 -999 ? O ACY A 151 >THR^A 76 44.92 16.16 6.74 45.85 17.23 5.10 45.39 16.69 5.92 2 0 19.07 -999 ? O ACY A 151 >LEU.A 77 44.12 18.09 11.11 44.47 16.26 12.28 44.29 17.18 11.70 3 0 14.81 -999 ? O ACY A 151 >PRO.A 78 39.97 20.46 10.56 41.88 20.72 9.38 40.92 20.59 9.97 3 0 19.57 -999 ? O ACY A 151 >ASP.A 79 45.13 23.11 12.12 45.92 21.25 12.84 45.53 22.18 12.48 2 0 15.31 -999 ? O ACY A 151 >GLY.A 80 47.08 21.51 8.00 46.98 21.07 8.66 47.03 21.29 8.33 1 0 18.12 -999 ? O ACY A 151 >LEU.A 81 48.62 18.59 11.63 49.94 17.34 12.94 49.28 17.97 12.28 3 0 12.15 -999 ? O ACY A 151 >LYS^A 82 49.00 15.44 8.17 48.74 17.17 2.82 48.87 16.31 5.50 2 0 20.11 -999 ? O ACY A 151 >VAL^A 83 48.51 12.31 10.23 47.31 12.29 12.06 47.91 12.30 11.14 3 0 11.87 -999 ? O ACY A 151 >TYR^A 84 51.56 7.41 8.04 52.14 4.81 7.19 51.85 6.11 7.62 3 0 14.85 -999 ? O ACY A 151 >ASN^A 85 46.13 5.99 9.75 45.34 7.47 11.12 45.74 6.73 10.43 2 0 13.87 -999 ? O ACY A 151 >ALA^A 86 49.21 2.48 8.78 50.48 1.89 9.32 49.84 2.19 9.05 2 0 14.07 -999 ? CH3 ACY A 152 >LEU^A 87 45.04 0.86 7.86 42.94 0.18 8.16 43.99 0.52 8.01 3 0 16.91 -999 ? CH3 ACY A 152 >ARG^A 88 50.24 -5.11 5.99 52.12 -7.30 4.87 51.18 -6.20 5.43 2 0 19.43 -999 ? CH3 ACY A 152 >VAL^A 89 45.08 -6.71 6.02 43.02 -6.75 5.12 44.05 -6.73 5.57 3 0 20.01 -999 ? CH3 ACY A 152 >THR^A 90 47.10 -10.03 6.08 48.68 -9.36 7.44 47.89 -9.69 6.76 2 0 18.16 -999 ? CH3 ACY A 152 >PRO^A 91 47.76 -13.87 4.07 46.51 -13.12 5.79 47.13 -13.50 4.93 3 0 22.69 -999 ? CH3 ACY A 152 >ASN^A 92 44.74 -14.68 10.30 44.82 -15.59 12.25 44.78 -15.14 11.27 2 0 19.64 -999 ? CH3 ACY A 152 >GLY.A 93 44.97 -19.10 8.09 44.76 -18.34 7.76 44.87 -18.72 7.92 1 0 24.67 -999 ? CH3 ACY A 152 >SER.A 94 41.68 -19.07 6.15 39.67 -19.99 5.17 40.68 -19.53 5.66 2 0 28.91 -999 ? CH3 ACY A 152 >GLY^A 95 40.76 -15.67 7.60 41.57 -15.79 7.42 41.17 -15.73 7.51 1 0 24.12 -999 ? CH3 ACY A 152 >THR^A 96 42.38 -12.28 8.00 41.81 -10.99 6.29 42.10 -11.63 7.14 2 0 22.00 -999 ? CH3 ACY A 152 >GLU^A 97 45.65 -9.89 12.66 44.33 -10.87 14.06 44.99 -10.38 13.36 2 0 15.42 -999 ? CH3 ACY A 152 >VAL^A 98 43.21 -6.38 10.23 41.31 -5.64 9.45 42.26 -6.01 9.84 3 0 17.04 -999 ? CH3 ACY A 152 >SER^A 99 45.60 -3.95 11.95 47.79 -4.47 11.09 46.70 -4.21 11.52 2 0 13.16 -999 ? CH3 ACY A 152 >PHE^A 100 44.36 1.90 12.83 44.15 4.71 12.57 44.25 3.30 12.70 3 0 12.98 -999 ? O ACY A 152 >THR^A 101 49.00 1.46 13.86 51.07 1.10 13.32 50.04 1.28 13.59 2 0 9.97 -999 ? CH3 ACY A 152 >LEU^A 102 46.85 4.03 17.30 45.57 5.65 18.12 46.21 4.84 17.71 3 0 8.48 -999 ? O ACY A 152 >LEU^A 103 51.36 7.55 15.68 52.85 6.47 14.45 52.11 7.01 15.07 3 0 7.84 -999 ? O ACY A 151 >ARG.A 104 51.25 9.22 23.70 49.98 9.02 26.49 50.61 9.12 25.10 2 0 -6.46 -999 ? OXT ACY A 151s >LEU.A 105 49.02 13.51 18.28 48.36 13.19 16.19 48.69 13.35 17.23 3 0 6.92 -999 ? O ACY A 151 >GLU.A 106 54.33 16.94 20.77 54.36 19.04 20.66 54.34 17.99 20.71 2 0 7.77 -999 ? O ACY A 151 >GLY.A 107 51.05 16.52 24.09 50.78 15.87 23.75 50.92 16.19 23.92 1 0 6.49 -999 ? O ACY A 151 >MET?A 108 48.25 13.90 24.25 46.79 11.19 21.20 47.52 12.54 22.72 2 0 7.06 -999 ? O ACY A 151 >THR~A 109 46.96 12.73 27.61 45.18 13.85 28.16 46.07 13.29 27.89 2 0 11.29 -999 ? O ACY A 151 >ASP~A 110 47.04 8.41 29.81 49.12 8.22 30.13 48.08 8.32 29.97 2 0 9.74 -999 ? O ACY A 152 >GLU~A 111 40.60 9.62 29.35 38.99 11.01 29.26 39.79 10.32 29.30 2 0 15.81 -999 ? O ACY A 152 >ASP~A 112 43.89 12.32 24.48 43.04 14.12 25.22 43.46 13.22 24.85 2 0 11.81 -999 ? O ACY A 151 >PHE~A 113 47.17 6.73 23.09 48.51 4.84 21.47 47.84 5.79 22.28 3 0 5.86 -999 ? O ACY A 152 >GLU~A 114 43.83 4.82 27.34 44.61 2.93 26.65 44.22 3.87 27.00 2 0 6.14 -999 ? O ACY A 152 >GLN~A 115 38.86 9.00 25.31 36.86 8.57 25.86 37.86 8.78 25.58 2 0 15.22 -999 ? O ACY A 152 >ASP~A 116 42.68 7.81 19.97 42.91 8.67 18.03 42.79 8.24 19.00 2 0 11.74 -999 ? O ACY A 151 >ALA~A 117 42.16 3.51 20.60 43.25 2.94 21.57 42.71 3.22 21.09 2 0 7.34 -999 ? O ACY A 152 >SER~A 118 38.71 2.44 21.74 37.45 3.87 23.17 38.08 3.15 22.45 2 0 12.72 -999 ? O ACY A 152 >ALA~A 119 37.20 4.38 18.80 37.37 5.88 18.59 37.28 5.13 18.70 2 0 14.53 -999 ? O ACY A 152 >ILE~A 120 41.01 2.78 16.13 42.08 3.22 15.70 41.55 3.00 15.92 3 0 11.84 -999 ? O ACY A 152 >THR~A 121 38.66 -0.72 17.83 39.25 -1.68 19.68 38.96 -1.20 18.75 2 0 11.57 -999 ? O ACY A 152 >ALA~A 122 34.95 -0.05 17.41 34.14 1.02 18.15 34.54 0.49 17.78 2 0 16.68 -999 ? O ACY A 152 >ASP~A 123 36.42 2.06 13.27 35.56 4.00 13.55 35.99 3.03 13.41 2 0 18.00 -999 ? O ACY A 152 >LEU~A 124 38.78 -2.80 13.69 40.74 -2.13 12.96 39.76 -2.47 13.32 3 0 15.00 -999 ? O ACY A 152 >GLU~A 125 35.40 -4.51 17.55 34.62 -4.99 19.44 35.01 -4.75 18.49 2 0 16.73 -999 ? O ACY A 152 >MET?A 126 32.08 -2.81 12.80 29.66 0.71 12.76 30.87 -1.05 12.78 2 0 23.04 -999 ? O ACY A 152 >LEU~A 127 35.61 -3.42 9.49 36.79 -3.55 7.64 36.20 -3.48 8.56 3 0 21.01 -999 ? O ACY A 152 >LYS~A 128 34.35 -7.39 11.10 35.97 -11.73 15.31 35.16 -9.56 13.21 2 0 20.42 -999 ? O ACY A 152 >SER~A 129 30.54 -7.40 11.68 29.14 -6.94 13.61 29.84 -7.17 12.64 2 0 24.28 -999 ? O ACY A 152 >LEU~A 130 30.34 -4.89 7.52 29.33 -2.96 7.91 29.83 -3.93 7.71 3 0 26.16 -999 ? O ACY A 152 >LEU~A 131 33.60 -8.73 6.49 34.92 -7.47 5.32 34.26 -8.10 5.91 3 0 25.41 -999 ? O ACY A 152 >GLU~A 132 33.00 -12.03 10.03 33.68 -12.56 11.96 33.34 -12.30 11.00 2 0 24.01 -999 ? O ACY A 152 >ALA~A 133 27.22 -11.13 7.86 26.50 -9.83 8.22 26.86 -10.48 8.04 2 0 29.99 -999 ? O ACY A 152 >MET?B 1 47.32 33.96 16.99 44.79 32.56 20.26 46.05 33.26 18.62 2 0 23.11 -999 ? O ACY A 151 >PRO.B 2 48.32 35.72 13.26 46.63 36.00 14.71 47.48 35.86 13.98 3 0 26.41 -999 ? O ACY A 151 >VAL.B 3 42.92 37.74 13.23 41.70 39.59 13.34 42.31 38.67 13.29 3 0 30.76 -999 ? O ACY A 151 >MET?B 4 41.50 35.33 10.65 41.62 31.59 12.76 41.56 33.46 11.71 2 0 25.19 -999 ? O ACY A 151 >GLN.B 5 40.84 36.09 5.28 41.79 35.16 3.60 41.31 35.63 4.44 2 0 32.09 -999 ? O ACY A 151 >SER^B 6 35.84 34.93 7.95 35.20 36.95 9.10 35.52 35.94 8.53 2 0 33.99 -999 ? O ACY A 151 >ARG^B 7 32.35 32.22 3.42 32.03 30.75 0.78 32.19 31.48 2.10 2 0 35.74 -999 ? O ACY A 151 >ILE^B 8 28.61 35.39 9.30 28.31 35.98 10.63 28.46 35.68 9.96 3 0 36.99 -999 ? O ACY A 151 >ILE^B 9 27.30 29.91 7.16 27.77 29.65 5.85 27.53 29.78 6.51 3 0 35.41 -999 ? O ACY A 151 >HIS^B 10 23.07 34.51 7.57 22.74 36.03 6.16 22.91 35.27 6.87 3 0 41.73 -999 ? O ACY A 151 >LEU^B 11 19.51 29.86 6.49 19.32 27.82 7.32 19.41 28.84 6.90 3 0 41.25 -999 ? O ACY A 151 >SER^B 12 16.07 31.64 8.45 14.65 32.29 6.61 15.36 31.97 7.53 2 0 46.84 -999 ? O ACY A 151 >VAL^B 13 13.90 29.07 10.22 14.82 27.37 11.30 14.36 28.22 10.76 3 0 44.25 -999 ? O ACY A 151 >GLU.B 14 9.88 29.97 7.87 8.45 30.37 6.41 9.16 30.17 7.14 2 0 51.46 -999 ? O ACY A 151 >LYS.B 15 9.75 28.46 13.96 6.47 24.30 13.03 8.11 26.38 13.49 2 0 49.82 -999 ? O ACY A 151 >PRO~B 16 7.68 29.73 17.59 9.62 30.17 16.57 8.65 29.95 17.08 3 0 49.07 -999 ? O ACY A 151 >TRP~B 17 16.04 33.03 19.29 15.35 34.32 22.93 15.70 33.68 21.11 3 0 44.22 -999 ? O ACY A 151 >ALA~B 18 12.78 29.70 21.74 11.72 30.03 22.77 12.25 29.86 22.25 2 0 46.11 -999 ? O ACY A 151 >GLU~B 19 10.23 26.10 18.33 8.23 25.53 17.85 9.23 25.82 18.09 2 0 47.91 -999 ? O ACY A 151 >VAL~B 20 14.83 26.55 17.68 15.11 27.48 15.71 14.97 27.02 16.70 3 0 42.19 -999 ? O ACY A 151 >TYR~B 21 18.32 28.36 22.54 20.16 28.14 24.62 19.24 28.25 23.58 3 0 38.58 -999 ? O ACY A 151 >ASP~B 22 14.39 24.43 23.36 14.04 25.72 25.04 14.22 25.07 24.20 2 0 42.48 -999 ? O ACY A 151 >PHE~B 23 15.73 20.65 17.95 16.17 18.36 16.41 15.95 19.50 17.18 3 0 38.99 -999 ? O ACY A 151 >ALA~B 24 19.70 23.19 18.64 19.84 24.35 17.68 19.77 23.77 18.16 2 0 36.60 -999 ? O ACY A 151 >ALA~B 25 21.30 23.80 22.07 20.92 24.94 23.01 21.11 24.37 22.54 2 0 35.66 -999 ? O ACY A 151 >ASN~B 26 19.33 19.44 22.88 19.03 17.81 24.22 19.18 18.63 23.55 2 0 35.18 -999 ? O ACY A 152 >PRO~B 27 24.79 19.57 24.26 23.48 18.84 22.58 24.14 19.20 23.42 3 0 30.80 -999 ? O ACY A 151 >GLY~B 28 22.22 15.16 22.17 22.09 15.80 21.71 22.15 15.48 21.94 1 0 31.18 -999 ? O ACY A 152 >ASN~B 29 19.35 17.61 19.14 17.57 17.22 20.21 18.46 17.42 19.68 2 0 36.40 -999 ? O ACY A 152 >MET?B 30 23.51 17.34 17.20 26.43 20.18 17.86 24.97 18.76 17.53 2 0 29.02 -999 ? O ACY A 151 >PRO~B 31 24.58 13.01 17.59 24.01 14.46 15.97 24.30 13.74 16.78 3 0 29.55 -999 ? O ACY A 152 >ARG~B 32 17.70 14.09 16.33 14.74 14.28 15.54 16.22 14.19 15.93 2 0 38.52 -999 ? O ACY A 152 >TRP~B 33 20.93 19.17 14.77 23.30 22.29 14.37 22.12 20.73 14.57 3 0 33.78 -999 ? O ACY A 151 >ALA~B 34 25.70 18.07 12.17 26.44 18.58 13.40 26.07 18.32 12.78 2 0 29.45 -999 ? O ACY A 151 >ALA~B 35 27.12 15.62 9.56 27.21 15.89 8.06 27.16 15.76 8.81 2 0 30.13 -999 ? O ACY A 151 >GLY~B 36 30.59 15.40 11.13 29.84 15.24 11.46 30.22 15.32 11.30 1 0 25.74 -999 ? O ACY A 151 >LEU~B 37 28.16 15.08 15.19 29.26 16.35 16.56 28.71 15.71 15.88 3 0 26.10 -999 ? O ACY A 151 >ALA~B 38 26.28 11.73 12.37 26.26 11.48 10.86 26.27 11.60 11.62 2 0 29.07 -999 ? O ACY A 152 >GLY.B 39 28.08 8.78 14.01 27.85 9.42 14.43 27.96 9.10 14.22 1 0 25.25 -999 ? O ACY A 152 >GLY.B 40 27.24 10.06 17.52 27.79 10.50 17.17 27.51 10.28 17.34 1 0 25.27 -999 ? O ACY A 152 >LEU.B 41 27.95 13.80 20.07 28.84 15.74 20.58 28.40 14.77 20.33 3 0 25.70 -999 ? O ACY A 151 >GLU^B 42 29.60 8.62 23.20 31.24 8.26 21.87 30.42 8.44 22.54 2 0 20.12 -999 ? O ACY A 152 >ALA^B 43 28.78 13.09 27.14 27.59 13.19 28.08 28.18 13.14 27.61 2 0 25.76 -999 ? O ACY A 152 >ASP^B 44 33.19 12.56 27.83 35.15 12.27 28.61 34.17 12.41 28.22 2 0 19.20 -999 ? O ACY A 152 >GLY.B 45 33.07 14.79 32.13 32.55 15.08 31.59 32.81 14.93 31.86 1 0 23.29 -999 ? O ACY A 152 >GLU.B 46 30.42 18.15 33.88 29.54 19.58 35.17 29.98 18.86 34.52 2 0 29.14 -999 ? O ACY A 151 >ASP^B 47 33.75 17.92 27.59 34.64 19.53 28.65 34.19 18.73 28.12 2 0 22.12 -999 ? O ACY A 151 >TRP^B 48 28.99 18.13 25.39 25.92 15.68 25.64 27.46 16.90 25.52 3 0 27.29 -999 ? O ACY A 151 >ILE^B 49 34.46 12.59 23.42 35.11 11.35 23.69 34.79 11.97 23.55 3 0 18.78 -999 ? O ACY A 152 >ALA^B 50 32.88 12.45 19.11 32.53 13.39 17.99 32.71 12.92 18.55 2 0 21.68 -999 ? O ACY A 151 >LYS^B 51 34.66 9.20 18.17 35.27 5.44 22.70 34.96 7.32 20.43 2 0 15.30 -999 ? O ACY A 152 >GLY.B 52 36.20 8.03 15.96 35.68 8.14 15.28 35.94 8.09 15.62 1 0 17.47 -999 ? O ACY A 152 >GLY.B 53 36.74 7.48 12.26 37.38 7.50 12.73 37.06 7.49 12.49 1 0 18.91 -999 ? O ACY A 152 >PRO.B 54 38.11 10.81 9.82 39.02 8.93 10.72 38.57 9.87 10.27 3 0 18.94 -999 ? O ACY A 151 >LEU.B 55 39.79 12.77 13.49 40.41 14.55 12.51 40.10 13.66 13.00 3 0 16.26 -999 ? O ACY A 151 >GLY.B 56 39.90 8.92 16.19 39.50 9.59 16.06 39.70 9.26 16.13 1 0 15.07 -999 ? O ACY A 151 >GLU^B 57 39.10 11.85 21.26 40.88 12.89 21.78 39.99 12.37 21.52 2 0 13.06 -999 ? O ACY A 151 >VAL^B 58 37.54 15.12 18.98 37.06 16.41 17.26 37.30 15.76 18.12 3 0 17.44 -999 ? O ACY A 151 >ARG^B 59 38.65 16.21 25.00 38.12 14.04 27.11 38.39 15.13 26.06 2 0 16.95 -999 ? O ACY A 151 >VAL^B 60 33.50 19.60 22.06 32.27 19.65 20.22 32.89 19.62 21.14 3 0 22.54 -999 ? O ACY A 151 >ASN^B 61 34.07 22.81 25.43 33.67 23.79 27.29 33.87 23.30 26.36 2 0 24.45 -999 ? O ACY A 151 >PHE^B 62 28.16 22.45 23.33 28.11 20.59 21.23 28.14 21.52 22.28 3 0 27.67 -999 ? O ACY A 151 >ALA.B 63 28.56 27.48 26.02 28.02 28.62 25.16 28.29 28.05 25.59 2 0 31.31 -999 ? O ACY A 151 >PRO.B 64 27.69 28.93 29.99 26.88 27.30 28.67 27.28 28.12 29.33 3 0 32.42 -999 ? O ACY A 151 >HIS.B 65 21.35 25.15 28.01 21.00 23.61 26.61 21.17 24.38 27.31 3 0 35.68 -999 ? O ACY A 151 >ASN.B 66 22.86 31.84 27.72 23.22 31.47 25.66 23.04 31.65 26.69 2 0 36.91 -999 ? O ACY A 151 >GLU.B 67 18.39 33.80 29.86 18.64 35.29 31.35 18.52 34.55 30.60 2 0 43.74 -999 ? O ACY A 151 >PHE.B 68 22.04 36.57 25.67 22.04 38.33 27.85 22.04 37.45 26.76 3 0 41.51 -999 ? O ACY A 151 >GLY.B 69 20.33 32.03 21.78 20.99 32.26 22.18 20.66 32.15 21.98 1 0 39.39 -999 ? O ACY A 151 >VAL.B 70 24.11 31.47 22.01 25.74 32.78 22.68 24.92 32.12 22.35 3 0 35.64 -999 ? O ACY A 151 >ILE.B 71 24.36 27.09 20.20 23.27 26.30 19.87 23.82 26.69 20.04 3 0 33.76 -999 ? O ACY A 151 >ASP.B 72 29.74 29.79 21.45 29.31 31.72 20.71 29.52 30.76 21.08 2 0 31.92 -999 ? O ACY A 151 >HIS^B 73 30.32 24.30 19.01 29.66 24.37 17.02 29.99 24.34 18.02 3 0 27.38 -999 ? O ACY A 151 >VAL^B 74 35.10 25.01 21.06 36.63 26.06 22.28 35.87 25.54 21.67 3 0 22.92 -999 ? O ACY A 151 >VAL^B 75 36.41 22.01 19.13 35.49 21.15 17.34 35.95 21.58 18.23 3 0 20.86 -999 ? O ACY A 151 >THR^B 76 39.66 20.33 20.22 40.48 20.41 22.26 40.07 20.37 21.24 2 0 16.19 -999 ? O ACY A 151 >LEU.B 77 42.01 19.22 16.14 40.91 20.43 14.65 41.46 19.82 15.39 3 0 16.17 -999 ? O ACY A 151 >PRO.B 78 42.68 14.62 16.05 42.92 15.87 17.91 42.80 15.25 16.98 3 0 12.52 -999 ? O ACY A 151 >ASP.B 79 47.12 17.84 16.42 46.25 19.64 15.63 46.68 18.74 16.03 2 0 12.65 -999 ? O ACY A 151 >GLY.B 80 45.24 19.74 20.44 45.11 19.99 19.71 45.17 19.86 20.08 1 0 12.08 -999 ? O ACY A 151 >LEU.B 81 44.46 23.16 16.94 44.52 25.20 16.12 44.49 24.18 16.53 3 0 16.62 -999 ? O ACY A 151 >LYS^B 82 41.21 24.57 19.90 41.26 22.23 24.59 41.23 23.40 22.25 2 0 16.96 -999 ? O ACY A 151 >VAL^B 83 38.74 25.88 17.28 38.71 25.07 15.22 38.73 25.48 16.25 3 0 21.34 -999 ? O ACY A 151 >TYR^B 84 35.34 30.54 19.44 33.12 32.08 20.05 34.23 31.31 19.74 3 0 28.06 -999 ? O ACY A 151 >ASN^B 85 32.17 26.93 16.01 33.54 25.71 14.88 32.85 26.32 15.45 2 0 25.72 -999 ? O ACY A 151 >ALA^B 86 30.31 31.06 17.15 30.58 32.55 17.04 30.45 31.80 17.10 2 0 31.79 -999 ? O ACY A 151 >LEU^B 87 26.71 28.30 16.54 25.30 26.90 15.63 26.01 27.60 16.09 3 0 32.68 -999 ? O ACY A 151 >ARG^B 88 23.75 35.45 19.05 22.32 37.99 20.10 23.03 36.72 19.57 2 0 41.31 -999 ? O ACY A 151 >VAL^B 89 19.96 31.86 17.06 18.67 30.03 17.20 19.31 30.94 17.13 3 0 39.94 -999 ? O ACY A 151 >THR^B 90 18.06 35.22 17.11 19.80 36.45 16.43 18.93 35.84 16.77 2 0 42.60 -999 ? O ACY A 151 >PRO^B 91 14.71 37.86 18.36 15.12 36.32 16.75 14.91 37.09 17.55 3 0 46.84 -999 ? O ACY A 151 >ASN^B 92 14.42 36.53 11.77 14.24 37.33 9.78 14.33 36.93 10.78 2 0 48.78 -999 ? O ACY A 151 >GLY.B 93 10.00 38.44 12.93 10.47 37.88 13.37 10.23 38.16 13.15 1 0 52.24 -999 ? O ACY A 151 >SER.B 94 7.92 35.45 14.11 6.50 34.68 12.29 7.21 35.07 13.20 2 0 53.57 -999 ? O ACY A 151 >GLY^B 95 10.80 33.23 13.06 11.03 33.92 13.47 10.92 33.57 13.27 1 0 49.01 -999 ? O ACY A 151 >THR^B 96 14.49 32.78 13.62 14.93 31.22 15.09 14.71 32.00 14.35 2 0 44.16 -999 ? O ACY A 151 >GLU^B 97 19.30 35.19 10.60 18.31 34.82 8.74 18.81 35.01 9.67 2 0 44.44 -999 ? O ACY A 151 >VAL^B 98 20.51 31.01 12.57 20.07 28.89 12.77 20.29 29.95 12.67 3 0 39.35 -999 ? O ACY A 151 >SER^B 99 24.15 31.97 12.09 24.78 33.91 13.38 24.47 32.94 12.74 2 0 37.67 -999 ? O ACY A 151 >PHE^B 100 28.80 28.06 11.98 31.04 26.48 12.63 29.92 27.27 12.30 3 0 30.15 -999 ? O ACY A 151 >THR^B 101 30.83 32.27 12.22 31.22 34.18 13.19 31.02 33.22 12.70 2 0 33.18 -999 ? O ACY A 151 >LEU^B 102 33.05 29.83 8.69 33.96 28.00 7.84 33.51 28.92 8.26 3 0 29.92 -999 ? O ACY A 151 >LEU^B 103 37.49 31.67 12.20 36.79 33.30 13.55 37.14 32.48 12.88 3 0 28.27 -999 ? O ACY A 151 >ARG.B 104 40.96 31.17 4.65 42.05 30.56 1.85 41.51 30.86 3.25 2 0 29.84 -999 ? O ACY A 151 >LEU.B 105 42.51 27.32 10.44 41.20 26.51 11.95 41.86 26.92 11.20 3 0 22.15 -999 ? O ACY A 151 >GLU.B 106 47.15 30.46 10.96 48.75 30.60 12.39 47.95 30.53 11.67 2 0 21.88 -999 ? O ACY A 151 >GLY.B 107 46.85 26.33 6.38 46.10 26.65 6.47 46.47 26.49 6.43 1 0 22.34 -999 ? O ACY A 151 >MET?B 108 43.42 26.12 4.80 39.66 26.45 6.88 41.54 26.29 5.84 2 0 25.31 -999 ? O ACY A 151 >THR~B 109 43.18 26.44 1.00 43.63 24.50 0.17 43.40 25.47 0.59 2 0 26.98 -999 ? O ACY A 151 >ASP~B 110 40.61 29.03 -2.24 41.41 30.96 -2.03 41.01 29.99 -2.14 2 0 32.99 -999 ? O ACY A 151 >GLU~B 111 38.13 23.15 -3.40 38.65 21.16 -3.91 38.39 22.16 -3.66 2 0 31.10 -999 ? O ACY A 151 >ASP~B 112 40.30 23.69 2.71 41.50 22.03 2.19 40.90 22.86 2.45 2 0 25.20 -999 ? O ACY A 151 >PHE~B 113 37.40 29.49 3.71 36.13 31.45 5.22 36.76 30.47 4.47 3 0 30.73 -999 ? O ACY A 151 >GLU~B 114 33.57 26.97 -1.85 32.51 28.73 -1.34 33.04 27.85 -1.59 2 0 -35.70 -999 ? O ACY A 151s >GLN~B 115 34.65 20.94 0.00 34.71 21.50 -2.06 34.68 21.22 -1.03 2 0 31.92 -999 ? O ACY A 151 >ASP~B 116 35.01 24.73 5.59 35.23 24.13 7.60 35.12 24.43 6.60 2 0 26.46 -999 ? O ACY A 151 >ALA~B 117 31.30 26.80 4.20 31.53 28.07 3.36 31.42 27.43 3.78 2 0 33.21 -999 ? O ACY A 151 >SER~B 118 29.40 24.36 1.99 29.02 23.16 -0.05 29.21 23.76 0.97 2 0 34.86 -999 ? O ACY A 151 >ALA~B 119 29.20 21.72 4.72 30.39 20.91 5.20 29.79 21.31 4.96 2 0 30.06 -999 ? O ACY A 151 >ILE~B 120 28.89 25.43 7.88 29.65 26.04 8.66 29.27 25.73 8.27 3 0 31.36 -999 ? O ACY A 151 >THR~B 121 25.37 25.44 5.03 25.37 26.64 3.21 25.37 26.04 4.12 2 0 37.09 -999 ? O ACY A 151 >ALA~B 122 24.00 21.86 4.65 24.66 20.72 3.84 24.33 21.29 4.24 2 0 35.32 -999 ? O ACY A 151 >ASP~B 123 25.32 21.46 9.34 26.74 19.83 9.17 26.03 20.64 9.25 2 0 30.92 -999 ? O ACY A 151 >LEU~B 124 22.47 25.91 8.70 23.71 27.05 10.06 23.09 26.48 9.38 3 0 36.33 -999 ? O ACY A 151 >GLU~B 125 20.66 24.59 3.92 20.96 24.45 1.83 20.81 24.52 2.88 2 0 40.44 -999 ? O ACY A 151 >MET?B 126 19.17 20.18 7.73 19.14 16.63 7.76 19.15 18.41 7.75 2 0 37.65 -999 ? O ACY A 151 >LEU~B 127 19.33 22.69 11.90 19.24 23.44 13.93 19.28 23.06 12.92 3 0 37.47 -999 ? O ACY A 151 >LYS~B 128 15.88 23.86 9.16 13.50 27.72 5.83 14.69 25.79 7.50 2 0 46.24 -999 ? O ACY A 151 >SER~B 129 14.08 20.85 7.61 15.29 20.42 5.54 14.68 20.63 6.57 2 0 42.66 -999 ? O ACY A 151 >LEU~B 130 15.29 18.74 11.73 16.15 16.77 12.18 15.72 17.76 11.95 3 0 39.79 -999 ? O ACY A 151 >LEU~B 131 13.25 23.27 13.21 14.19 23.69 15.14 13.72 23.48 14.17 3 0 42.54 -999 ? O ACY A 151 >GLU~B 132 10.89 25.13 9.09 11.57 26.23 7.38 11.23 25.68 8.23 2 0 46.96 -999 ? O ACY A 151 >ALA~B 133 8.56 19.40 9.44 9.39 18.13 9.26 8.98 18.76 9.35 2 0 46.42 -999 ? O ACY A 152