REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-APR-07 2PJS COMPND UNCHARACTERIZED PROTEIN ATU1953; COMPND 3 CHAIN: A, B; COMPND 4 SYNONYM: AGR_C_3564P; COMPND 5 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 GENE: ATU1953, AGR_C_3564; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_VECTOR: PET DERIVATIVE AUTHOR C.CHANG,T.SKARINA,O.ONOPRIYENKO,A.SAVCHENKO,A.M.EDWARDS,A.JOACHIMIAK, AUTHOR 2 MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 28 8 HET MSE A 32 8 HET MSE B 28 8 HET MSE B 32 8 HET ZN B 117 1 SITE 1 AC1 6 GLU A 45 HOH A 132 HOH A 157 HOH A 158 >ALA.A 2 31.60 26.74 28.23 33.09 26.89 28.38 32.34 26.81 28.30 2 0 31.17 -999 ? ZN ZN B 117 >VAL^A 3 29.43 27.65 31.19 27.45 26.97 31.67 28.44 27.31 31.43 3 0 25.74 -999 ? ZN ZN B 117 >ARG^A 4 32.78 32.49 31.31 34.99 34.60 31.66 33.89 33.54 31.48 2 0 30.06 -999 ? ZN ZN B 117 >ARG^A 5 28.17 34.42 37.12 27.08 37.30 36.69 27.63 35.86 36.91 2 0 20.86 -999 ? ZN ZN B 117 >VAL^A 6 24.71 29.73 36.87 23.67 27.92 36.16 24.19 28.82 36.51 3 0 19.44 -999 ? ZN ZN B 117 >VAL^A 7 22.83 32.25 39.03 23.92 34.07 39.50 23.38 33.16 39.27 3 0 16.64 -999 ? ZN ZN B 117 >ALA^A 8 19.22 31.99 40.22 18.77 31.17 41.45 18.99 31.58 40.84 2 0 12.28 -999 ? ZN ZN B 117 >ASN^A 9 17.17 35.95 38.66 18.96 35.87 37.51 18.07 35.91 38.08 2 0 13.10 -999 ? ZN ZN B 117 >ILE^A 10 14.78 35.53 44.03 14.60 34.66 45.19 14.69 35.10 44.61 3 0 7.08 -999 ? ZN ZN B 117 >ALA^A 11 11.85 38.35 41.48 10.73 38.01 40.50 11.29 38.18 40.99 2 0 5.29 -999 ? ZN ZN B 117 >THR.A 12 11.00 41.11 43.96 12.39 41.48 45.64 11.69 41.30 44.80 2 0 7.66 -999 ? ZN ZN B 117 >PRO.A 13 7.84 44.07 44.92 9.87 43.99 43.94 8.85 44.03 44.43 3 0 8.46 -999 ? ZN ZN B 117 >GLU~A 14 12.74 46.69 48.85 14.10 48.03 47.93 13.42 47.36 48.39 2 0 14.47 -999 ? ZN ZN B 117 >PRO~A 15 15.94 44.48 44.10 15.27 43.99 46.18 15.60 44.24 45.14 3 0 11.74 -999 ? ZN ZN B 117 >ALA~A 16 16.79 45.13 49.69 16.63 46.57 50.18 16.71 45.85 49.93 2 0 15.38 -999 ? ZN ZN B 117 >ARG~A 17 10.57 42.83 50.86 10.19 39.96 51.89 10.38 41.39 51.38 2 0 9.25 -999 ? ZN ZN B 117 >ALA~A 18 17.31 39.91 50.57 18.04 39.65 49.20 17.67 39.78 49.89 2 0 12.24 -999 ? ZN ZN B 117 >GLN~A 19 20.78 43.28 54.49 22.77 42.71 54.08 21.77 42.99 54.28 2 0 19.44 -999 ? ZN ZN B 117 >ALA~A 20 18.08 40.07 56.17 16.60 40.21 56.52 17.34 40.14 56.35 2 0 15.98 -999 ? ZN ZN B 117 >PHE~A 21 17.36 34.35 54.19 17.17 31.55 54.05 17.27 32.95 54.12 3 0 14.16 -999 ? ZN ZN B 117 >TYR~A 22 19.93 35.51 50.33 17.99 33.71 49.45 18.96 34.61 49.89 3 0 12.76 -999 ? ZN ZN B 117 >GLY~A 23 23.35 38.98 53.87 22.94 38.43 54.34 23.15 38.70 54.10 1 0 18.79 -999 ? ZN ZN B 117 >ASP.A 24 21.78 39.42 58.37 21.90 41.53 58.05 21.84 40.48 58.21 2 0 20.79 -999 ? ZN ZN B 117 >ILE.A 25 20.81 34.35 58.06 19.65 33.69 58.57 20.23 34.02 58.32 3 0 19.06 -999 ? ZN ZN B 117 >LEU.A 26 23.45 33.06 53.89 22.23 31.28 53.71 22.84 32.17 53.80 3 0 18.36 -999 ? ZN ZN B 117 >GLY.A 27 26.91 36.10 55.34 26.51 35.86 54.64 26.71 35.98 54.99 1 0 22.30 -999 ? ZN ZN B 117 >MET?A 28 26.89 36.81 51.62 24.48 33.70 49.81 25.68 35.26 50.72 2 0 17.88 -999 ? ZN ZN B 117 >PRO.A 29 29.87 40.02 51.98 27.81 39.77 51.20 28.84 39.90 51.59 3 0 22.87 -999 ? ZN ZN B 117 >VAL^A 30 26.18 42.44 48.14 24.66 44.00 47.84 25.42 43.22 47.99 3 0 19.70 -999 ? ZN ZN B 117 >ALA^A 31 28.59 41.99 45.20 28.90 40.60 44.63 28.74 41.30 44.91 2 0 21.82 -999 ? ZN ZN B 117 >MET?A 32 26.70 44.01 42.57 25.74 42.87 38.53 26.22 43.44 40.55 2 0 20.25 -999 ? ZN ZN B 117 >ASP^A 33 24.04 47.34 44.29 22.18 48.22 44.82 23.11 47.78 44.55 2 0 19.22 -999 ? ZN ZN B 117 >HIS.A 34 23.84 46.79 37.95 25.68 46.05 37.28 24.76 46.42 37.62 3 0 21.22 -999 ? ZN ZN B 117 >GLY.A 35 19.32 49.09 41.58 19.38 48.36 41.24 19.35 48.73 41.41 1 0 17.97 -999 ? ZN ZN B 117 >TRP.A 36 18.42 48.04 36.74 19.00 44.47 35.18 18.71 46.25 35.96 3 0 17.34 -999 ? ZN ZN B 117 >ILE^A 37 19.43 43.09 39.13 20.21 42.27 38.32 19.82 42.68 38.73 3 0 15.04 -999 ? ZN ZN B 117 >VAL^A 38 21.20 43.15 43.42 20.98 44.18 45.39 21.09 43.67 44.40 3 0 15.65 -999 ? ZN ZN B 117 >THR^A 39 23.53 40.16 43.67 24.49 39.21 41.97 24.01 39.69 42.82 2 0 17.34 -999 ? ZN ZN B 117 >HIS^A 40 23.00 39.29 48.81 21.94 40.85 49.75 22.47 40.07 49.28 3 0 16.31 -999 ? ZN ZN B 117 >ALA^A 41 27.83 36.60 46.83 28.75 37.13 45.69 28.29 36.87 46.26 2 0 21.21 -999 ? ZN ZN B 117 >SER^A 42 30.00 34.39 49.02 30.88 32.33 49.90 30.44 33.36 49.46 2 0 24.18 -999 ? ZN ZN B 117 >PRO^A 43 33.26 35.69 51.61 33.02 34.89 49.53 33.14 35.29 50.57 3 0 26.31 -999 ? ZN ZN B 117 >LEU^A 44 33.80 30.18 48.87 34.45 29.77 50.96 34.12 29.98 49.92 3 0 27.70 -999 ? ZN ZN B 117 >GLU^A 45 35.82 31.59 44.91 37.33 31.91 46.33 36.58 31.75 45.62 2 0 -30.01 -999 ? ZN ZN B 117s >ALA^A 46 32.20 26.85 43.19 30.93 26.71 44.00 31.57 26.78 43.59 2 0 24.95 -999 ? ZN ZN B 117 >HIS^A 47 33.15 23.01 39.47 35.21 22.59 39.24 34.18 22.80 39.36 3 0 29.87 -999 ? ZN ZN B 117 >ALA^A 48 28.57 26.09 37.86 28.70 26.79 36.53 28.63 26.44 37.20 2 0 24.07 -999 ? ZN ZN B 117 >GLN^A 49 26.61 23.28 40.80 28.07 22.11 41.84 27.34 22.70 41.32 2 0 24.61 -999 ? ZN ZN B 117 >VAL^A 50 21.96 23.15 38.26 20.78 23.72 36.43 21.37 23.43 37.34 3 0 19.58 -999 ? ZN ZN B 117 >SER^A 51 19.95 20.20 39.62 21.47 19.81 41.50 20.71 20.01 40.56 2 0 21.20 -999 ? ZN ZN B 117 >PHE^A 52 17.47 19.25 36.11 18.70 21.44 34.89 18.08 20.34 35.50 3 0 20.44 -999 ? ZN ZN B 117 >ALA^A 53 14.70 16.65 40.93 15.18 17.19 42.30 14.94 16.92 41.61 2 0 20.04 -999 ? ZN ZN B 117 >ARG.A 54 11.38 10.99 40.62 11.95 8.98 42.91 11.66 9.99 41.76 2 0 27.05 -999 ? ZN ZN B 117 >GLU.A 55 11.92 13.03 45.76 12.22 11.90 47.55 12.07 12.46 46.66 2 0 24.45 -999 ? ZN ZN B 117 >GLY.A 56 13.66 17.13 47.76 13.50 16.31 47.79 13.58 16.72 47.78 1 0 19.83 -999 ? ZN ZN B 117 >GLY.A 57 14.64 13.75 49.26 13.98 14.18 49.53 14.31 13.96 49.40 1 0 23.58 -999 ? ZN ZN B 117 >SER.A 58 13.11 11.88 52.21 14.98 11.77 53.76 14.04 11.82 52.99 2 0 26.79 -999 ? ZN ZN B 117 >GLY.A 59 9.80 12.68 50.55 10.32 13.28 50.76 10.06 12.98 50.65 1 0 23.97 -999 ? ZN ZN B 117 >THR.A 60 10.17 16.48 50.91 12.14 16.93 51.79 11.16 16.71 51.35 2 0 20.74 -999 ? ZN ZN B 117 >ASP.A 61 8.35 20.34 48.62 6.35 19.98 49.23 7.35 20.16 48.93 2 0 16.55 -999 ? ZN ZN B 117 >VAL.A 62 11.89 20.11 45.93 12.41 19.63 43.83 12.15 19.87 44.88 3 0 16.44 -999 ? ZN ZN B 117 >PRO.A 63 15.58 21.66 47.98 13.51 22.42 47.29 14.55 22.04 47.64 3 0 15.67 -999 ? ZN ZN B 117 >ASP.A 64 13.41 27.52 45.47 11.32 27.37 45.33 12.37 27.45 45.40 2 0 9.15 -999 ? ZN ZN B 117 >LEU^A 65 18.22 27.85 46.43 18.24 29.65 45.19 18.23 28.75 45.81 3 0 12.76 -999 ? ZN ZN B 117 >SER^A 66 20.24 24.18 47.87 19.53 21.98 47.27 19.88 23.08 47.57 2 0 18.40 -999 ? ZN ZN B 117 >ILE^A 67 22.27 27.60 50.33 22.09 29.05 50.33 22.18 28.32 50.33 3 0 17.43 -999 ? ZN ZN B 117 >GLU^A 68 27.60 22.67 50.99 29.23 21.75 49.94 28.42 22.21 50.46 2 0 26.33 -999 ? ZN ZN B 117 >VAL^A 69 27.47 26.09 54.11 25.69 26.64 55.26 26.58 26.36 54.69 3 0 23.60 -999 ? ZN ZN B 117 >ASP.A 70 32.00 26.01 55.52 32.16 27.90 56.45 32.08 26.96 55.98 2 0 28.52 -999 ? ZN ZN B 117 >ASN~A 71 30.10 26.85 60.30 30.43 26.49 62.39 30.27 26.67 61.34 2 0 30.62 -999 ? ZN ZN B 117 >PHE~A 72 24.23 22.50 59.56 21.45 22.05 59.58 22.84 22.28 59.57 3 0 25.48 -999 ? ZN ZN B 117 >ASP~A 73 26.35 23.86 64.66 26.18 21.78 64.36 26.26 22.82 64.51 2 0 30.77 -999 ? ZN ZN B 117 >GLU~A 74 28.85 28.70 64.21 30.65 29.83 64.05 29.75 29.26 64.13 2 0 31.00 -999 ? ZN ZN B 117 >VAL~A 75 23.95 28.92 60.53 24.13 28.89 58.36 24.04 28.90 59.44 3 0 23.45 -999 ? ZN ZN B 117 >HIS~A 76 20.36 24.89 63.60 18.83 23.88 64.62 19.59 24.39 64.11 3 0 25.89 -999 ? ZN ZN B 117 >ALA~A 77 21.89 29.14 65.53 23.18 29.20 66.35 22.54 29.17 65.94 2 0 27.90 -999 ? ZN ZN B 117 >ARG~A 78 24.70 33.56 61.36 27.46 34.28 60.23 26.08 33.92 60.80 2 0 25.59 -999 ? ZN ZN B 117 >ILE~A 79 18.20 29.88 61.10 17.89 29.04 60.02 18.05 29.46 60.56 3 0 20.44 -999 ? ZN ZN B 117 >LEU~A 80 17.44 29.33 66.29 16.72 27.30 66.07 17.08 28.31 66.18 3 0 25.11 -999 ? ZN ZN B 117 >LYS~A 81 18.24 33.72 66.80 23.81 32.93 69.70 21.02 33.33 68.25 2 0 30.40 -999 ? ZN ZN B 117 >ALA~A 82 16.49 35.55 63.92 16.95 35.48 62.47 16.72 35.51 63.19 2 0 20.59 -999 ? ZN ZN B 117 >GLY.A 83 13.27 33.76 64.94 13.63 33.66 64.21 13.45 33.71 64.57 1 0 21.67 -999 ? ZN ZN B 117 >LEU.A 84 13.75 32.08 60.37 14.23 33.83 59.16 13.99 32.95 59.77 3 0 17.12 -999 ? ZN ZN B 117 >PRO.A 85 8.85 30.33 60.47 10.80 29.66 61.42 9.83 30.00 60.95 3 0 17.91 -999 ? ZN ZN B 117 >ILE.A 86 13.41 25.20 61.03 14.81 24.88 61.29 14.11 25.04 61.16 3 0 21.12 -999 ? ZN ZN B 117 >GLU.A 87 9.35 25.59 56.21 7.93 25.77 54.64 8.64 25.68 55.42 2 0 14.46 -999 ? ZN ZN B 117 >TYR^A 88 12.77 18.64 56.23 13.85 16.08 55.90 13.31 17.36 56.06 3 0 22.59 -999 ? ZN ZN B 117 >GLY^A 89 15.09 19.29 59.99 14.53 19.82 60.30 14.81 19.55 60.14 1 0 24.00 -999 ? ZN ZN B 117 >PRO^A 90 18.44 20.87 62.95 17.13 19.99 61.33 17.79 20.43 62.14 3 0 25.70 -999 ? ZN ZN B 117 >VAL^A 91 18.39 16.07 60.06 16.93 14.73 59.08 17.66 15.40 59.57 3 0 27.39 -999 ? ZN ZN B 117 >THR^A 92 21.33 14.07 58.75 23.28 13.81 59.62 22.30 13.94 59.18 2 0 31.03 -999 ? ZN ZN B 117 >GLU.A 93 19.03 14.32 54.43 16.97 13.79 54.66 18.00 14.05 54.54 2 0 26.02 -999 ? ZN ZN B 117 >ALA.A 94 21.38 8.89 54.36 20.46 7.75 53.91 20.92 8.32 54.14 2 0 32.24 -999 ? ZN ZN B 117 >TRP.A 95 22.19 13.50 50.25 18.41 12.85 51.10 20.30 13.18 50.67 3 0 26.63 -999 ? ZN ZN B 117 >GLY.A 96 25.70 12.10 53.92 25.10 12.56 53.65 25.40 12.33 53.79 1 0 31.27 -999 ? ZN ZN B 117 >VAL.A 97 24.49 15.68 54.38 23.45 16.29 52.50 23.97 15.98 53.44 3 0 27.22 -999 ? ZN ZN B 117 >GLN^A 98 23.16 18.43 59.75 24.35 18.67 61.50 23.75 18.55 60.63 2 0 29.51 -999 ? ZN ZN B 117 >ARG^A 99 18.83 17.96 53.29 16.57 16.92 51.46 17.70 17.44 52.38 2 0 22.03 -999 ? ZN ZN B 117 >LEU^A 100 17.37 22.81 58.44 18.13 24.85 58.81 17.75 23.83 58.62 3 0 21.29 -999 ? ZN ZN B 117 >PHE^A 101 13.91 21.85 53.26 14.57 19.81 51.41 14.24 20.83 52.34 3 0 18.20 -999 ? ZN ZN B 117 >LEU^A 102 14.01 27.88 56.79 15.93 28.91 56.62 14.97 28.40 56.70 3 0 16.29 -999 ? ZN ZN B 117 >ARG^A 103 8.80 28.90 52.33 7.52 26.74 50.49 8.16 27.82 51.41 2 0 10.98 -999 ? ZN ZN B 117 >ASP.A 104 14.47 33.00 51.43 13.61 33.46 49.53 14.04 33.23 50.48 2 0 8.36 -999 ? ZN ZN B 117 >PRO.A 105 14.24 37.28 53.11 12.46 35.97 52.55 13.35 36.62 52.83 3 0 10.48 -999 ? ZN ZN B 117 >PHE.A 106 12.35 37.05 48.16 14.20 39.12 48.63 13.27 38.08 48.39 3 0 7.48 -999 ? ZN ZN B 117 >GLY.A 107 8.70 32.53 50.17 9.42 32.55 49.78 9.06 32.54 49.97 1 0 6.92 -999 ? ZN ZN B 117 >LYS.A 108 11.28 30.35 48.41 10.44 31.71 43.28 10.86 31.03 45.84 2 0 4.91 -999 ? ZN ZN B 117 >LEU^A 109 11.24 25.74 49.72 10.87 24.14 51.07 11.06 24.94 50.40 3 0 12.90 -999 ? ZN ZN B 117 >ILE^A 110 16.38 28.28 51.50 16.83 28.88 50.35 16.60 28.58 50.93 3 0 13.31 -999 ? ZN ZN B 117 >ASN^A 111 17.67 22.63 50.65 18.99 21.02 51.23 18.33 21.83 50.94 2 0 19.85 -999 ? ZN ZN B 117 >ILE^A 112 20.52 25.68 55.11 21.15 26.93 54.78 20.83 26.31 54.95 3 0 19.47 -999 ? ZN ZN B 117 >LEU^A 113 22.74 20.95 52.73 23.61 20.97 50.72 23.18 20.96 51.73 3 0 22.71 -999 ? ZN ZN B 117 >SER^A 114 26.53 20.84 54.97 28.37 21.45 56.43 27.45 21.14 55.70 2 0 27.99 -999 ? ZN ZN B 117 >ALA.B 2 30.57 30.37 54.95 29.75 30.72 56.13 30.16 30.54 55.54 2 0 25.65 -999 ? ZN ZN B 117 >VAL^B 3 28.49 29.62 51.78 26.62 30.37 50.94 27.56 30.00 51.36 3 0 21.94 -999 ? ZN ZN B 117 >ARG^B 4 31.40 24.34 52.03 34.04 23.11 51.04 32.72 23.73 51.53 2 0 30.04 -999 ? ZN ZN B 117 >ARG^B 5 28.62 23.18 45.50 26.42 21.08 46.10 27.52 22.13 45.80 2 0 23.86 -999 ? ZN ZN B 117 >VAL^B 6 24.28 27.87 45.66 23.32 29.80 46.18 23.80 28.83 45.92 3 0 17.63 -999 ? ZN ZN B 117 >VAL^B 7 22.46 25.42 43.34 23.42 23.46 42.98 22.94 24.44 43.16 3 0 19.00 -999 ? ZN ZN B 117 >ALA^B 8 19.00 25.92 41.86 18.56 26.82 40.72 18.78 26.37 41.29 2 0 14.45 -999 ? ZN ZN B 117 >ASN^B 9 16.45 22.11 43.09 18.07 22.00 44.45 17.26 22.05 43.77 2 0 17.19 -999 ? ZN ZN B 117 >ILE^B 10 14.59 22.74 37.57 14.58 23.58 36.43 14.58 23.16 37.00 3 0 15.96 -999 ? ZN ZN B 117 >ALA^B 11 11.28 20.25 39.95 10.08 20.73 40.77 10.68 20.49 40.36 2 0 15.49 -999 ? ZN ZN B 117 >THR.B 12 10.43 17.63 37.31 11.96 17.15 35.84 11.19 17.39 36.57 2 0 20.72 -999 ? ZN ZN B 117 >PRO.B 13 6.97 15.16 36.46 9.07 14.82 37.13 8.02 14.99 36.80 3 0 21.93 -999 ? ZN ZN B 117 >GLU~B 14 12.23 11.96 32.69 13.26 10.49 33.81 12.75 11.23 33.25 2 0 27.76 -999 ? ZN ZN B 117 >PRO~B 15 15.07 13.97 37.60 14.70 14.37 35.42 14.89 14.17 36.51 3 0 23.92 -999 ? ZN ZN B 117 >ALA~B 16 16.54 13.00 32.15 16.16 11.57 31.69 16.35 12.28 31.92 2 0 28.40 -999 ? ZN ZN B 117 >ARG~B 17 10.78 15.66 30.28 10.49 18.51 29.18 10.64 17.09 29.73 2 0 22.91 -999 ? ZN ZN B 117 >ALA~B 18 17.45 18.19 31.32 18.00 18.40 32.75 17.73 18.29 32.04 2 0 23.11 -999 ? ZN ZN B 117 >GLN~B 19 21.35 14.73 27.84 23.36 15.20 28.44 22.36 14.97 28.14 2 0 30.18 -999 ? ZN ZN B 117 >ALA~B 20 18.61 18.00 25.85 17.15 17.91 25.43 17.88 17.96 25.64 2 0 27.45 -999 ? ZN ZN B 117 >PHE~B 21 18.10 23.71 27.71 18.06 26.53 27.83 18.08 25.12 27.77 3 0 22.06 -999 ? ZN ZN B 117 >TYR~B 22 20.42 22.40 31.69 18.57 24.33 32.40 19.49 23.36 32.04 3 0 20.90 -999 ? ZN ZN B 117 >GLY~B 23 23.85 18.82 28.36 23.48 19.42 27.91 23.67 19.12 28.13 1 0 28.18 -999 ? ZN ZN B 117 >ASP.B 24 22.35 18.31 23.87 22.32 16.23 24.18 22.34 17.27 24.03 2 0 31.46 -999 ? ZN ZN B 117 >ILE.B 25 21.83 23.50 24.10 20.73 24.10 23.50 21.28 23.80 23.80 3 0 27.18 -999 ? ZN ZN B 117 >LEU.B 26 24.37 24.65 28.45 23.14 26.44 28.64 23.76 25.55 28.54 3 0 24.57 -999 ? ZN ZN B 117 >GLY.B 27 27.85 21.56 27.41 27.35 21.77 28.03 27.60 21.66 27.72 1 0 29.76 -999 ? ZN ZN B 117 >MET?B 28 27.17 20.77 31.08 25.01 24.13 32.65 26.09 22.45 31.87 2 0 23.78 -999 ? ZN ZN B 117 >PRO.B 29 29.77 17.18 31.52 27.55 17.70 31.47 28.66 17.44 31.50 3 0 30.54 -999 ? ZN ZN B 117 >VAL^B 30 25.71 15.00 34.32 24.20 13.42 34.49 24.95 14.21 34.40 3 0 29.22 -999 ? ZN ZN B 117 >ALA^B 31 28.03 15.30 37.34 28.37 16.61 38.02 28.20 15.95 37.68 2 0 28.80 -999 ? ZN ZN B 117 >MET?B 32 25.78 13.29 39.63 24.78 14.07 43.62 25.28 13.68 41.62 2 0 27.57 -999 ? ZN ZN B 117 >ASP^B 33 22.84 10.21 37.81 20.92 9.60 37.16 21.88 9.91 37.49 2 0 30.05 -999 ? ZN ZN B 117 >HIS.B 34 22.34 10.84 43.86 24.32 10.87 44.58 23.33 10.85 44.22 3 0 29.35 -999 ? ZN ZN B 117 >GLY.B 35 18.34 9.47 40.17 17.83 9.45 40.89 18.08 9.46 40.53 1 0 28.56 -999 ? ZN ZN B 117 >TRP.B 36 16.82 10.11 45.27 17.32 13.71 46.79 17.07 11.91 46.03 3 0 25.63 -999 ? ZN ZN B 117 >ILE^B 37 18.39 14.83 42.89 19.02 15.59 43.71 18.70 15.21 43.30 3 0 23.26 -999 ? ZN ZN B 117 >VAL^B 38 20.47 14.72 38.70 20.28 13.73 36.69 20.38 14.23 37.69 3 0 25.74 -999 ? ZN ZN B 117 >THR^B 39 23.00 17.53 38.71 23.91 18.44 40.47 23.45 17.98 39.59 2 0 23.97 -999 ? ZN ZN B 117 >HIS^B 40 22.97 18.43 33.58 21.95 16.91 32.55 22.46 17.67 33.06 3 0 25.79 -999 ? ZN ZN B 117 >ALA^B 41 27.75 20.86 35.96 28.49 20.28 37.18 28.12 20.57 36.57 2 0 26.82 -999 ? ZN ZN B 117 >SER^B 42 30.44 22.78 34.09 31.43 24.84 33.35 30.93 23.81 33.72 2 0 28.26 -999 ? ZN ZN B 117 >PRO^B 43 34.15 21.33 32.56 33.56 22.58 34.31 33.86 21.96 33.44 3 0 31.44 -999 ? ZN ZN B 117 >ALA^B 46 32.72 31.38 40.20 31.78 32.17 39.26 32.25 31.78 39.73 2 0 24.86 -999 ? ZN ZN B 117 >HIS^B 47 33.08 34.84 44.19 34.99 35.45 44.79 34.04 35.15 44.49 3 0 -26.40 -999 ? ZN ZN B 117s >ALA^B 48 28.47 31.34 44.86 28.34 30.54 46.12 28.41 30.94 45.49 2 0 21.41 -999 ? ZN ZN B 117 >GLN^B 49 26.44 34.63 41.87 27.97 35.72 40.88 27.20 35.18 41.38 2 0 20.57 -999 ? ZN ZN B 117 >VAL^B 50 22.08 34.66 43.95 20.71 34.30 45.61 21.39 34.48 44.78 3 0 13.81 -999 ? ZN ZN B 117 >SER^B 51 20.34 37.74 42.52 21.99 37.91 40.74 21.17 37.83 41.63 2 0 14.90 -999 ? ZN ZN B 117 >PHE^B 52 17.72 38.89 45.72 18.75 36.60 47.04 18.23 37.74 46.38 3 0 11.02 -999 ? ZN ZN B 117 >ALA^B 53 15.59 41.70 40.68 16.14 41.07 39.39 15.86 41.38 40.04 2 0 11.11 -999 ? ZN ZN B 117 >ARG.B 54 11.55 47.59 40.77 13.94 48.66 42.43 12.75 48.13 41.60 2 0 14.54 -999 ? ZN ZN B 117 >GLU.B 55 13.45 45.39 35.69 13.82 46.54 33.94 13.64 45.96 34.82 2 0 16.11 -999 ? ZN ZN B 117 >GLY.B 56 15.05 41.20 33.84 14.97 42.00 33.84 15.01 41.60 33.84 1 0 13.81 -999 ? ZN ZN B 117 >GLY.B 57 16.58 44.41 32.51 15.84 44.08 32.19 16.21 44.25 32.35 1 0 17.04 -999 ? ZN ZN B 117 >SER.B 58 15.28 46.43 29.55 17.18 46.54 28.00 16.23 46.49 28.78 2 0 21.64 -999 ? ZN ZN B 117 >GLY.B 59 11.72 45.74 30.84 12.23 45.13 30.68 11.97 45.43 30.76 1 0 17.14 -999 ? ZN ZN B 117 >THR.B 60 11.97 41.97 30.38 13.97 41.53 29.71 12.97 41.75 30.05 2 0 16.77 -999 ? ZN ZN B 117 >ASP.B 61 9.78 38.14 32.38 7.71 38.52 31.99 8.74 38.33 32.19 2 0 12.44 -999 ? ZN ZN B 117 >VAL.B 62 12.94 38.30 35.53 13.16 38.71 37.72 13.05 38.51 36.62 3 0 9.65 -999 ? ZN ZN B 117 >PRO.B 63 16.67 36.56 33.89 14.57 35.91 34.36 15.62 36.24 34.13 3 0 12.78 -999 ? ZN ZN B 117 >ASP.B 64 14.00 30.80 36.11 11.91 31.08 36.02 12.96 30.94 36.07 2 0 10.21 -999 ? ZN ZN B 117 >LEU^B 65 18.80 30.13 35.42 18.52 28.40 36.69 18.66 29.26 36.05 3 0 15.07 -999 ? ZN ZN B 117 >SER^B 66 21.25 33.63 34.42 20.54 35.93 34.85 20.90 34.78 34.64 2 0 15.87 -999 ? ZN ZN B 117 >ILE^B 67 23.38 30.19 32.09 23.15 28.69 32.12 23.27 29.44 32.11 3 0 20.65 -999 ? ZN ZN B 117 >GLU^B 68 29.15 34.63 32.12 30.59 35.28 33.50 29.87 34.96 32.81 2 0 25.27 -999 ? ZN ZN B 117 >VAL^B 69 28.96 31.45 28.81 27.18 30.97 27.56 28.07 31.21 28.19 3 0 26.27 -999 ? ZN ZN B 117 >ASN~B 71 31.97 30.22 22.98 31.46 28.41 24.01 31.72 29.31 23.50 2 0 31.99 -999 ? ZN ZN B 117 >PHE~B 72 26.51 35.19 23.09 23.84 35.89 22.98 25.17 35.54 23.04 3 0 27.40 -999 ? ZN ZN B 117 >ASP~B 73 29.01 33.49 18.20 29.04 35.59 18.24 29.03 34.54 18.22 2 0 33.56 -999 ? ZN ZN B 117 >GLU~B 74 31.03 28.66 19.31 32.70 27.70 20.15 31.87 28.18 19.73 2 0 35.56 -999 ? ZN ZN B 117 >VAL~B 75 25.74 28.69 22.01 25.64 28.82 24.22 25.69 28.76 23.11 3 0 28.52 -999 ? ZN ZN B 117 >HIS~B 76 22.76 33.02 18.69 21.41 34.06 17.48 22.09 33.54 18.09 3 0 29.83 -999 ? ZN ZN B 117 >ALA~B 77 24.16 28.70 16.83 25.53 28.48 16.15 24.85 28.59 16.49 2 0 33.95 -999 ? ZN ZN B 117 >ARG~B 78 26.22 24.59 21.48 29.01 25.22 22.63 27.61 24.91 22.06 2 0 32.04 -999 ? ZN ZN B 117 >ILE~B 79 20.04 28.27 20.90 19.63 29.07 22.02 19.83 28.67 21.46 3 0 26.64 -999 ? ZN ZN B 117 >LEU~B 80 19.69 28.86 15.70 19.15 30.98 15.77 19.42 29.92 15.74 3 0 31.24 -999 ? ZN ZN B 117 >LYS~B 81 20.18 24.43 15.17 26.12 24.95 12.85 23.15 24.69 14.01 2 0 37.85 -999 ? ZN ZN B 117 >ALA~B 82 18.17 22.73 17.94 18.53 22.82 19.42 18.35 22.77 18.68 2 0 29.87 -999 ? ZN ZN B 117 >GLY.B 83 15.06 24.58 16.71 15.38 24.70 17.43 15.22 24.64 17.07 1 0 30.46 -999 ? ZN ZN B 117 >LEU.B 84 15.41 26.30 21.23 15.45 24.51 22.45 15.43 25.40 21.84 3 0 25.71 -999 ? ZN ZN B 117 >PRO.B 85 10.73 28.54 20.91 12.76 28.95 20.00 11.74 28.75 20.46 3 0 24.97 -999 ? ZN ZN B 117 >ILE^B 86 15.70 33.26 20.62 17.12 33.48 20.46 16.41 33.37 20.54 3 0 25.24 -999 ? ZN ZN B 117 >GLU^B 87 11.07 33.18 24.98 9.60 33.09 26.52 10.33 33.14 25.75 2 0 17.87 -999 ? ZN ZN B 117 >TYR^B 88 15.05 39.76 25.35 16.25 42.26 25.75 15.65 41.01 25.55 3 0 20.89 -999 ? ZN ZN B 117 >GLY^B 89 17.70 38.98 21.92 17.15 38.46 21.56 17.42 38.72 21.74 1 0 24.57 -999 ? ZN ZN B 117 >PRO^B 90 21.10 37.21 19.10 19.84 38.13 20.75 20.47 37.67 19.93 3 0 27.44 -999 ? ZN ZN B 117 >VAL^B 91 21.20 41.98 22.04 19.67 43.34 22.89 20.44 42.66 22.47 3 0 26.08 -999 ? ZN ZN B 117 >THR^B 92 24.04 43.87 23.67 26.07 44.01 22.95 25.05 43.94 23.31 2 0 29.26 -999 ? ZN ZN B 117 >GLU.B 93 21.46 43.60 27.67 19.47 44.23 27.34 20.46 43.91 27.51 2 0 22.22 -999 ? ZN ZN B 117 >ALA.B 94 24.00 48.77 28.61 23.03 49.87 29.01 23.52 49.32 28.81 2 0 25.81 -999 ? ZN ZN B 117 >TRP.B 95 23.99 44.01 32.40 20.53 45.26 31.02 22.26 44.63 31.71 3 0 21.15 -999 ? ZN ZN B 117 >GLY.B 96 28.32 45.27 29.35 27.66 44.90 29.49 27.99 45.09 29.42 1 0 27.15 -999 ? ZN ZN B 117 >VAL.B 97 26.75 41.95 28.32 25.50 41.46 30.08 26.13 41.71 29.20 3 0 24.50 -999 ? ZN ZN B 117 >GLN^B 98 26.70 38.76 23.72 27.96 38.75 22.00 27.33 38.75 22.86 2 0 30.18 -999 ? ZN ZN B 117 >ARG^B 99 20.79 40.18 28.90 18.42 41.29 30.50 19.60 40.73 29.70 2 0 18.23 -999 ? ZN ZN B 117 >LEU^B 100 19.54 35.36 23.59 20.24 33.27 23.31 19.89 34.31 23.45 3 0 24.04 -999 ? ZN ZN B 117 >PHE^B 101 15.71 36.49 28.37 16.38 38.43 30.32 16.05 37.46 29.34 3 0 17.07 -999 ? ZN ZN B 117 >LEU^B 102 15.69 30.44 24.93 17.57 29.34 25.25 16.63 29.89 25.09 3 0 21.80 -999 ? ZN ZN B 117 >ARG^B 103 10.10 29.96 28.89 8.78 32.22 30.55 9.44 31.09 29.72 2 0 14.03 -999 ? ZN ZN B 117 >ASP.B 104 15.16 25.27 30.20 14.17 24.92 32.03 14.67 25.10 31.12 2 0 17.43 -999 ? ZN ZN B 117 >PRO.B 105 14.69 21.04 28.64 12.97 22.46 28.93 13.83 21.75 28.79 3 0 21.59 -999 ? ZN ZN B 117 >PHE.B 106 12.55 21.39 33.23 14.29 19.21 32.87 13.42 20.30 33.05 3 0 19.78 -999 ? ZN ZN B 117 >GLY.B 107 9.41 26.14 31.04 10.12 26.09 31.45 9.76 26.11 31.25 1 0 16.26 -999 ? ZN ZN B 117 >LYS.B 108 12.05 28.11 33.00 10.53 27.01 37.92 11.29 27.56 35.46 2 0 11.01 -999 ? ZN ZN B 117 >LEU^B 109 12.42 32.77 31.81 12.30 34.41 30.35 12.36 33.59 31.08 3 0 14.00 -999 ? ZN ZN B 117 >ILE^B 110 17.45 29.92 30.36 17.86 29.23 31.56 17.66 29.58 30.96 3 0 17.60 -999 ? ZN ZN B 117 >ASN^B 111 19.12 35.37 31.32 20.53 36.94 30.91 19.83 36.16 31.11 2 0 18.49 -999 ? ZN ZN B 117 >ILE^B 112 22.18 32.28 27.14 22.74 30.99 27.51 22.47 31.63 27.32 3 0 22.74 -999 ? ZN ZN B 117 >LEU^B 113 24.47 36.92 29.77 25.00 36.94 31.93 24.73 36.93 30.85 3 0 21.66 -999 ? ZN ZN B 117 >SER^B 114 28.41 36.75 27.89 30.34 36.14 26.53 29.37 36.45 27.21 2 0 28.70 -999 ? ZN ZN B 117