REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-OCT-09 3KGZ COMPND CUPIN 2 CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 20-165; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; SOURCE 3 ORGANISM_TAXID: 395960; SOURCE 4 STRAIN: TIE-1; SOURCE 5 GENE: RPAL_2463; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PET; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,J.FREEMAN,K.T.BAIN,J.DO,R.ROMERO,S.WASSERMAN,J.M.SAUDER, AUTHOR 2 S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL AUTHOR 3 GENOMICS (NYSGXRC) HET MN A 1 1 HET MN B 2 1 SITE 1 AC1 6 GLU A 76 HIS A 78 HIS A 82 HIS A 116 SITE 1 AC2 6 GLU B 76 HIS B 78 HIS B 82 HIS B 116 >SER.A 18 23.52 40.09 8.00 22.81 42.30 7.16 23.16 41.20 7.58 2 0 14.47 -999 ? MN MN B 2 >LEU^A 19 24.38 40.22 12.65 24.17 40.37 14.80 24.27 40.29 13.73 3 0 16.51 -999 ? MN MN B 2 >ARG^A 20 25.73 46.50 9.23 23.07 47.76 8.33 24.40 47.13 8.78 2 0 17.38 -999 ? MN MN B 2 >ALA.A 21 25.62 44.63 16.42 26.44 43.64 17.29 26.03 44.14 16.85 2 0 20.75 -999 ? MN MN B 2 >GLN^A 22 24.02 49.80 19.73 22.19 50.92 19.65 23.11 50.36 19.69 2 0 22.29 -999 ? MN MN A 1 >THR^A 23 28.44 48.62 20.15 29.71 48.82 18.45 29.07 48.72 19.30 2 0 25.90 -999 ? MN MN B 2 >ALA^A 24 27.38 51.71 22.16 28.55 52.67 22.17 27.96 52.19 22.17 2 0 25.92 -999 ? MN MN A 1 >PRO.A 25 24.53 54.25 24.51 24.94 53.67 22.36 24.74 53.96 23.44 3 0 24.00 -999 ? MN MN A 1 >GLY.A 26 24.05 55.29 18.55 24.57 54.72 18.79 24.31 55.01 18.67 1 0 19.71 -999 ? MN MN A 1 >ARG^A 27 28.99 55.63 17.23 27.97 58.40 18.12 28.48 57.01 17.68 2 0 20.46 -999 ? MN MN A 1 >TRP^A 28 23.68 49.14 15.47 22.64 52.92 15.39 23.16 51.03 15.43 3 0 20.48 -999 ? MN MN A 1 >ASP.A 29 29.89 46.04 14.65 31.41 44.85 13.75 30.65 45.44 14.20 2 0 24.22 -999 ? MN MN B 2 >GLY.A 30 30.32 48.04 10.49 29.95 48.58 10.96 30.14 48.31 10.72 1 0 23.85 -999 ? MN MN B 2 >VAL.A 31 28.46 51.35 10.40 26.26 51.57 10.69 27.36 51.46 10.54 3 0 21.11 -999 ? MN MN A 1 >ALA.A 32 30.36 54.61 9.83 31.18 54.94 8.52 30.77 54.78 9.17 2 0 21.53 -999 ? MN MN A 1 >VAL.A 33 29.50 57.82 11.53 29.41 58.38 13.65 29.45 58.10 12.59 3 0 19.31 -999 ? MN MN A 1 >MET^A 34 29.25 60.58 8.84 28.02 58.30 5.43 28.64 59.44 7.13 2 0 17.05 -999 ? MN MN A 1 >PRO^A 35 31.34 63.50 11.42 29.49 63.44 10.10 30.42 63.47 10.76 3 0 18.01 -999 ? MN MN A 1 >TYR.A 36 25.08 66.55 8.02 22.99 64.90 7.18 24.03 65.73 7.60 3 0 10.94 -999 ? MN MN A 1 >LYS.A 37 30.49 69.22 7.46 34.44 69.07 4.09 32.47 69.14 5.77 2 0 21.56 -999 ? MN MN A 1 >GLN.A 38 29.57 73.34 11.73 27.48 73.01 11.94 28.53 73.17 11.84 2 0 16.56 -999 ? MN MN A 1 >THR.A 39 30.08 75.64 7.22 28.96 75.41 5.33 29.52 75.52 6.27 2 0 18.13 -999 ? MN MN A 1 >ALA.A 40 29.74 79.19 8.59 30.56 80.43 8.11 30.15 79.81 8.35 2 0 22.27 -999 ? MN MN A 1 >ALA.A 42 25.26 75.92 7.49 26.12 74.82 8.16 25.69 75.37 7.82 2 0 15.42 -999 ? MN MN A 1 >PRO.A 43 21.08 74.80 6.47 22.19 75.77 8.19 21.63 75.29 7.33 3 0 12.15 -999 ? MN MN A 1 >PHE.A 44 23.57 71.39 9.40 25.68 71.12 7.59 24.63 71.26 8.49 3 0 12.51 -999 ? MN MN A 1 >GLN^A 45 25.63 73.73 15.92 25.35 75.41 17.19 25.49 74.57 16.56 2 0 18.38 -999 ? MN MN A 1 >ASP^A 46 26.94 69.77 16.61 28.40 71.31 16.93 27.67 70.54 16.77 2 0 18.99 -999 ? MN MN A 1 >VAL^A 47 24.74 66.71 13.35 22.65 67.12 12.76 23.70 66.91 13.06 3 0 12.34 -999 ? MN MN A 1 >SER^A 48 25.80 63.31 12.00 26.33 61.77 13.78 26.06 62.54 12.89 2 0 15.74 -999 ? MN MN A 1 >ARG^A 49 24.15 62.20 6.62 26.64 63.33 5.14 25.40 62.77 5.88 2 0 13.94 -999 ? MN MN A 1 >GLN^A 50 25.91 56.67 11.90 26.09 55.81 13.86 26.00 56.24 12.88 2 0 18.32 -999 ? MN MN A 1 >LEU^A 51 23.51 54.71 5.68 21.88 53.64 4.67 22.70 54.17 5.18 3 0 15.72 -999 ? MN MN A 1 >LEU^A 52 20.38 51.84 9.91 20.90 52.74 11.82 20.64 52.29 10.87 3 0 16.69 -999 ? MN MN A 1 >PHE^A 53 18.32 48.62 7.40 18.49 46.90 9.64 18.40 47.76 8.52 3 0 13.97 -999 ? MN MN B 2 >ALA.A 54 19.31 50.93 2.11 20.08 52.18 1.67 19.69 51.56 1.89 2 0 16.73 -999 ? MN MN A 1 >ASP.A 55 18.41 46.96 0.32 18.86 45.19 -0.70 18.63 46.08 -0.19 2 0 14.95 -999 ? MN MN B 2 >PRO.A 56 19.62 46.90 -4.57 17.94 47.89 -3.43 18.78 47.40 -4.00 3 0 18.10 -999 ? MN MN B 2 >ASN.A 57 14.84 44.30 -2.50 15.51 43.27 -4.24 15.17 43.79 -3.37 2 0 14.65 -999 ? MN MN B 2 >LEU.A 58 14.58 48.28 1.40 13.93 48.18 3.42 14.26 48.23 2.41 3 0 13.13 -999 ? MN MN B 2 >ALA.A 59 11.39 51.03 -0.80 9.88 50.92 -0.93 10.64 50.97 -0.86 2 0 16.11 -999 ? MN MN B 2 >CYH^A 60 12.65 53.24 2.10 9.98 53.84 3.08 11.32 53.54 2.59 2 0 13.62 -999 ? MN MN A 1 >GLU^A 61 17.07 55.15 1.47 18.02 56.64 0.37 17.54 55.89 0.92 2 0 12.72 -999 ? MN MN A 1 >TRP^A 62 16.22 53.35 10.35 14.63 49.87 11.29 15.42 51.61 10.82 3 0 15.73 -999 ? MN MN A 1 >ARG^A 63 19.92 58.89 6.14 19.15 58.37 3.20 19.53 58.63 4.67 2 0 10.73 -999 ? MN MN A 1 >TYR^A 64 21.27 56.95 14.70 21.97 58.02 17.15 21.62 57.49 15.93 3 0 15.52 -999 ? MN MN A 1 >PHE^A 65 19.50 62.07 11.04 19.14 62.13 8.26 19.32 62.10 9.65 3 0 8.19 -999 ? MN MN A 1 >GLU^A 66 24.16 61.57 17.92 25.62 60.21 18.54 24.89 60.89 18.23 2 0 18.38 -999 ? MN MN A 1 >VAL^A 67 22.56 65.94 17.11 20.85 67.22 16.62 21.70 66.58 16.87 3 0 13.33 -999 ? MN MN A 1 >ASP^A 68 26.70 67.30 19.44 28.00 65.96 18.44 27.35 66.63 18.94 2 0 18.97 -999 ? MN MN A 1 >GLU^A 69 24.29 69.29 25.27 24.77 71.39 25.24 24.53 70.34 25.26 2 0 22.46 -999 ? MN MN A 1 >GLY^A 70 23.16 72.21 21.77 23.11 71.60 21.23 23.14 71.90 21.50 1 0 18.99 -999 ? MN MN A 1 >GLY^A 71 22.91 71.39 18.03 22.25 71.33 18.53 22.58 71.36 18.28 1 0 15.76 -999 ? MN MN A 1 >TYR^A 72 20.13 73.81 15.23 21.72 75.97 14.38 20.93 74.89 14.81 3 0 14.00 -999 ? MN MN A 1 >SER.A 73 18.88 69.76 12.36 16.58 68.92 12.51 17.73 69.34 12.44 2 0 7.19 -999 ? MN MN A 1 >THR.A 74 17.98 72.07 9.50 18.81 71.72 7.48 18.40 71.89 8.49 2 0 7.67 -999 ? MN MN A 1 >LEU.A 75 14.40 75.23 9.98 12.54 76.23 10.45 13.47 75.73 10.21 3 0 9.82 -999 ? MN MN A 1 >GLU.A 76 13.99 70.23 6.39 15.51 68.88 5.84 14.75 69.55 6.11 2 0 -3.36 -999 ? MN MN A 1s >ARG.A 77 7.24 73.75 3.76 5.53 75.94 2.44 6.39 74.84 3.10 2 0 12.78 -999 ? MN MN A 1 >HIS.A 78 10.86 67.31 2.93 11.14 66.45 4.83 11.00 66.88 3.88 3 0 -3.51 -999 ? MN MN A 1s >ALA.A 79 6.40 66.74 0.26 6.09 66.54 -1.21 6.24 66.64 -0.47 2 0 10.56 -999 ? MN MN A 1 >HIS.A 80 10.52 63.42 1.73 12.34 64.16 2.47 11.43 63.79 2.10 3 0 5.60 -999 ? MN MN A 1 >VAL.A 81 6.99 62.34 5.04 5.09 61.14 4.82 6.04 61.74 4.93 3 0 8.79 -999 ? MN MN A 1 >HIS^A 82 11.07 63.10 8.07 12.74 63.97 7.13 11.91 63.53 7.60 3 0 -3.46 -999 ? MN MN A 1s >ALA^A 83 8.75 58.45 10.38 8.35 57.03 9.95 8.55 57.74 10.16 2 0 11.22 -999 ? MN MN A 1 >VAL^A 84 10.96 59.19 13.40 12.02 61.09 13.56 11.49 60.14 13.48 3 0 9.57 -999 ? MN MN A 1 >MET^A 85 11.71 57.20 16.56 11.58 53.22 18.00 11.65 55.21 17.28 2 0 17.63 -999 ? MN MN A 1 >ILE^A 86 13.46 59.70 20.37 13.92 60.96 19.89 13.69 60.33 20.13 3 0 14.90 -999 ? MN MN A 1 >HIS^A 87 18.62 54.91 18.96 19.70 53.15 19.27 19.16 54.03 19.12 3 0 18.70 -999 ? MN MN A 1 >ARG^A 88 23.07 58.56 21.88 26.07 59.12 22.44 24.57 58.84 22.16 2 0 21.74 -999 ? MN MN A 1 >GLY^A 89 18.97 61.24 24.72 18.35 60.87 24.39 18.66 61.06 24.56 1 0 19.74 -999 ? MN MN A 1 >HIS^A 90 16.20 64.48 27.09 17.27 65.40 28.65 16.73 64.94 27.87 3 0 21.61 -999 ? MN MN A 1 >GLY^A 91 15.38 67.26 23.14 14.67 66.89 23.35 15.03 67.07 23.25 1 0 16.68 -999 ? MN MN A 1 >GLN^A 92 12.22 70.66 23.29 11.42 72.55 23.94 11.82 71.61 23.62 2 0 18.41 -999 ? MN MN A 1 >CYH^A 93 11.08 69.22 17.95 9.37 67.08 17.85 10.22 68.15 17.90 2 0 11.87 -999 ? MN MN A 1 >LEU^A 94 9.59 72.94 15.39 8.41 74.57 14.57 9.00 73.76 14.98 3 0 11.77 -999 ? MN MN A 1 >VAL^A 95 6.49 69.95 13.69 6.31 67.76 13.57 6.40 68.86 13.63 3 0 10.01 -999 ? MN MN A 1 >GLY.A 96 4.27 72.49 11.92 4.79 72.62 12.57 4.53 72.56 12.25 1 0 11.92 -999 ? MN MN A 1 >GLU.A 97 1.59 76.34 13.39 -0.43 76.80 12.97 0.58 76.57 13.18 2 0 18.15 -999 ? MN MN A 1 >THR^A 98 3.70 72.33 17.62 2.17 70.82 17.89 2.93 71.57 17.76 2 0 16.31 -999 ? MN MN A 1 >ILE^A 99 7.52 73.49 20.38 8.47 74.51 20.48 7.99 74.00 20.43 3 0 16.51 -999 ? MN MN A 1 >SER^A 100 7.15 68.95 21.70 5.44 67.97 20.23 6.29 68.46 20.96 2 0 15.71 -999 ? MN MN A 1 >ASP^A 101 9.15 67.24 25.70 9.49 69.04 26.84 9.32 68.14 26.27 2 0 20.70 -999 ? MN MN A 1 >VAL^A 102 10.94 64.12 22.85 11.40 64.78 20.81 11.17 64.45 21.83 3 0 15.49 -999 ? MN MN A 1 >ALA^A 103 12.70 61.29 24.65 12.18 61.20 26.10 12.44 61.24 25.37 2 0 20.24 -999 ? MN MN A 1 >GLN.A 104 15.37 55.63 24.24 16.81 54.52 25.39 16.09 55.08 24.82 2 0 22.61 -999 ? MN MN A 1 >GLY.A 105 11.40 55.66 22.10 11.37 56.42 22.01 11.39 56.04 22.06 1 0 19.04 -999 ? MN MN A 1 >ASP.A 106 9.03 59.92 21.64 8.88 60.20 23.77 8.95 60.06 22.70 2 0 18.80 -999 ? MN MN A 1 >LEU^A 107 6.26 57.22 17.49 6.46 55.09 17.76 6.36 56.16 17.62 3 0 16.63 -999 ? MN MN A 1 >VAL^A 108 7.14 61.37 15.65 8.16 63.27 16.13 7.65 62.32 15.89 3 0 11.61 -999 ? MN MN A 1 >PHE^A 109 3.73 60.71 10.65 3.22 60.47 7.94 3.47 60.59 9.30 3 0 11.72 -999 ? MN MN A 1 >ILE^A 110 7.42 65.07 9.80 8.49 66.01 10.17 7.95 65.54 9.98 3 0 6.30 -999 ? MN MN A 1 >PRO.A 111 2.10 66.17 9.03 3.74 65.04 7.95 2.92 65.61 8.49 3 0 10.47 -999 ? MN MN A 1 >PRO.A 112 2.35 64.82 3.14 3.56 66.17 4.43 2.96 65.50 3.79 3 0 10.66 -999 ? MN MN A 1 >MET.A 113 5.09 70.12 3.37 6.32 71.01 0.41 5.71 70.56 1.89 2 0 10.25 -999 ? MN MN A 1 >THR.A 114 5.27 70.75 7.07 3.97 69.65 8.35 4.62 70.20 7.71 2 0 9.85 -999 ? MN MN A 1 >TRP.A 115 6.81 76.02 7.41 9.99 76.15 5.13 8.40 76.08 6.27 3 0 10.63 -999 ? MN MN A 1 >HIS^A 116 10.63 68.79 9.63 11.33 68.01 7.81 10.98 68.40 8.72 3 0 -3.53 -999 ? MN MN A 1s >GLN^A 117 15.07 72.82 13.95 15.77 74.77 13.57 15.42 73.79 13.76 2 0 11.04 -999 ? MN MN A 1 >PHE^A 118 14.26 66.62 15.35 12.16 64.93 14.60 13.21 65.77 14.97 3 0 8.39 -999 ? MN MN A 1 >ARG^A 119 15.95 74.35 18.65 16.91 76.37 20.74 16.43 75.36 19.69 2 0 17.57 -999 ? MN MN A 1 >ALA.A 120 19.23 69.00 21.30 20.57 68.36 20.99 19.90 68.68 21.15 2 0 16.26 -999 ? MN MN A 1 >ASN.A 121 17.36 72.94 23.03 15.32 72.37 23.04 16.34 72.66 23.03 2 0 17.54 -999 ? MN MN A 1 >ARG.A 122 14.79 70.65 27.56 13.69 73.45 26.87 14.24 72.05 27.22 2 0 21.39 -999 ? MN MN A 1 >GLY.A 123 21.20 69.12 28.20 21.00 68.71 27.56 21.10 68.92 27.88 1 0 23.16 -999 ? MN MN A 1 >ASP.A 124 20.92 64.89 26.65 21.73 62.97 26.88 21.32 63.93 26.76 2 0 22.29 -999 ? MN MN A 1 >CYH.A 125 22.61 64.75 22.73 23.41 62.05 22.74 23.01 63.40 22.73 2 0 19.63 -999 ? MN MN A 1 >LEU^A 126 18.61 64.84 20.42 16.49 64.69 20.12 17.55 64.76 20.27 3 0 14.46 -999 ? MN MN A 1 >GLY^A 127 19.70 60.72 18.44 18.97 60.88 18.82 19.33 60.80 18.63 1 0 14.72 -999 ? MN MN A 1 >PHE^A 128 16.14 61.76 15.25 16.72 63.93 13.55 16.43 62.84 14.40 3 0 9.23 -999 ? MN MN A 1 >LEU^A 129 15.30 55.54 14.06 16.31 53.97 15.18 15.81 54.76 14.62 3 0 14.53 -999 ? MN MN A 1 >CYH^A 130 14.48 58.32 10.54 14.19 60.62 9.10 14.33 59.47 9.82 2 0 6.55 -999 ? MN MN A 1 >VAL^A 131 12.68 56.32 7.83 11.97 54.25 8.02 12.33 55.28 7.92 3 0 11.42 -999 ? MN MN A 1 >VAL^A 132 11.90 58.03 4.46 13.39 59.64 4.61 12.64 58.83 4.53 3 0 8.05 -999 ? MN MN A 1 >ASN^A 133 10.01 57.47 0.01 8.02 56.98 0.55 9.01 57.23 0.28 2 0 12.48 -999 ? MN MN A 1 >ALA.A 134 14.06 55.97 -1.23 14.36 54.56 -1.80 14.21 55.26 -1.51 2 0 14.73 -999 ? MN MN A 1 >ALA.A 135 12.62 58.10 -4.05 11.85 57.44 -5.16 12.23 57.77 -4.60 2 0 14.98 -999 ? MN MN A 1 >ARG.A 136 13.75 61.28 0.78 16.56 60.07 0.81 15.15 60.68 0.80 2 0 9.36 -999 ? MN MN A 1 >ASP.A 137 10.47 66.03 -3.33 9.50 66.55 -1.50 9.99 66.29 -2.42 2 0 8.91 -999 ? MN MN A 1 >ARG.A 138 17.16 67.69 -4.88 15.83 69.51 -7.02 16.50 68.60 -5.95 2 0 14.20 -999 ? MN MN A 1 >PRO.A 139 15.89 68.06 2.09 14.47 69.00 0.62 15.18 68.53 1.36 3 0 5.95 -999 ? MN MN A 1 >GLN.A 140 11.17 72.55 -0.71 9.20 72.95 -1.39 10.18 72.75 -1.05 2 0 10.96 -999 ? MN MN A 1 >LEU.A 141 16.34 75.93 2.88 17.87 74.43 3.32 17.11 75.18 3.10 3 0 10.08 -999 ? MN MN A 1 >PRO.A 142 14.04 78.24 6.41 13.44 78.16 4.24 13.74 78.20 5.33 3 0 11.69 -999 ? MN MN A 1 >THR~A 143 13.00 82.01 2.30 11.54 81.88 0.71 12.27 81.95 1.51 2 0 16.47 -999 ? MN MN A 1 >ALA~A 144 12.98 85.39 4.08 13.52 86.72 3.54 13.25 86.06 3.81 2 0 20.37 -999 ? MN MN A 1 >ASP~A 145 8.48 85.43 2.20 9.03 87.02 0.91 8.76 86.22 1.56 2 0 21.60 -999 ? MN MN A 1 >ASP~A 146 9.68 80.67 4.54 8.97 79.83 2.73 9.32 80.25 3.64 2 0 14.42 -999 ? MN MN A 1 >LEU~A 147 12.39 83.43 7.99 14.08 82.07 8.23 13.24 82.75 8.11 3 0 16.22 -999 ? MN MN A 1 >ALA~A 148 8.88 86.19 8.35 8.63 87.18 7.20 8.76 86.69 7.77 2 0 21.09 -999 ? MN MN A 1 >GLU~A 149 3.91 82.76 6.91 2.33 84.17 6.95 3.12 83.46 6.93 2 0 20.65 -999 ? MN MN A 1 >LEU~A 150 8.21 80.68 10.67 8.33 78.61 10.01 8.27 79.64 10.34 3 0 14.43 -999 ? MN MN A 1 >ARG~A 151 11.88 85.08 12.34 14.81 84.73 11.43 13.35 84.91 11.88 2 0 18.84 -999 ? MN MN A 1 >LYS~A 152 4.66 85.75 13.48 1.66 88.58 8.75 3.16 87.17 11.12 2 0 24.91 -999 ? MN MN A 1 >ASP~A 153 3.79 81.60 15.87 3.62 80.39 17.63 3.70 80.99 16.75 2 0 20.07 -999 ? MN MN A 1 >ILE~A 156 7.28 79.18 15.69 6.75 78.29 14.57 7.01 78.73 15.13 3 0 16.05 -999 ? MN MN A 1 >ALA~A 157 10.27 82.57 16.55 9.78 84.04 16.69 10.02 83.31 16.62 2 0 20.43 -999 ? MN MN A 1 >ASP~A 158 11.34 81.76 21.19 12.46 82.77 22.66 11.90 82.27 21.93 2 0 22.80 -999 ? MN MN A 1 >PHE~A 159 11.78 75.64 18.82 12.55 72.98 18.73 12.16 74.31 18.77 3 0 14.43 -999 ? MN MN A 1 >ILE~A 160 13.02 78.41 14.10 12.08 79.09 13.35 12.55 78.75 13.72 3 0 14.10 -999 ? MN MN A 1 >ARG.A 161 18.85 78.72 17.23 17.20 79.50 19.73 18.03 79.11 18.48 2 0 18.83 -999 ? MN MN A 1 >THR.A 162 18.60 79.28 11.02 17.76 81.26 10.77 18.18 80.27 10.89 2 0 15.91 -999 ? MN MN A 1 >SER.B 18 2.18 63.84 15.62 1.95 61.56 14.65 2.07 62.70 15.14 2 0 14.70 -999 ? MN MN A 1 >LEU^B 19 4.27 63.57 19.82 5.72 63.33 21.42 4.99 63.45 20.62 3 0 16.52 -999 ? MN MN A 1 >ARG^B 20 1.06 57.30 17.71 2.72 56.06 15.41 1.89 56.68 16.56 2 0 17.25 -999 ? MN MN A 1 >ALA.B 21 5.30 58.94 23.51 5.13 59.87 24.77 5.21 59.40 24.14 2 0 20.96 -999 ? MN MN A 1 >GLN^B 22 8.45 53.66 24.92 10.08 52.72 23.87 9.27 53.19 24.40 2 0 22.35 -999 ? MN MN A 1 >THR^B 23 5.16 54.77 28.02 3.14 54.48 27.41 4.15 54.62 27.72 2 0 26.07 -999 ? MN MN A 1 >ALA^B 24 7.10 51.61 28.89 6.12 50.57 29.44 6.61 51.09 29.17 2 0 25.82 -999 ? MN MN B 2 >PRO.B 25 10.89 49.27 29.07 9.28 49.82 27.59 10.09 49.54 28.33 3 0 24.16 -999 ? MN MN B 2 >GLY.B 26 7.82 48.36 23.85 7.55 48.85 24.40 7.69 48.61 24.12 1 0 19.77 -999 ? MN MN B 2 >ARG^B 27 3.08 47.81 25.77 4.40 45.00 25.58 3.74 46.40 25.67 2 0 20.21 -999 ? MN MN B 2 >TRP^B 28 6.36 54.35 21.42 7.11 50.61 20.53 6.74 52.48 20.98 3 0 20.46 -999 ? MN MN B 2 >ASP.B 29 0.70 57.52 23.98 0.77 57.95 26.06 0.73 57.74 25.02 2 0 24.63 -999 ? MN MN A 1 >GLY.B 30 -2.04 55.43 20.93 -1.47 54.88 21.10 -1.75 55.16 21.02 1 0 23.68 -999 ? MN MN A 1 >VAL.B 31 -0.50 52.14 19.78 1.47 51.97 18.84 0.49 52.06 19.31 3 0 20.85 -999 ? MN MN B 2 >ALA.B 32 -2.43 48.98 20.49 -3.84 48.78 19.95 -3.13 48.88 20.22 2 0 21.41 -999 ? MN MN B 2 >VAL.B 33 -0.78 45.66 21.27 0.56 45.16 22.90 -0.11 45.41 22.08 3 0 19.12 -999 ? MN MN B 2 >MET^B 34 -2.29 42.86 19.13 -4.93 44.61 18.57 -3.61 43.73 18.85 2 0 19.41 -999 ? MN MN B 2 >PRO^B 35 -2.43 39.88 22.37 -1.70 40.01 20.24 -2.06 39.95 21.31 3 0 18.02 -999 ? MN MN B 2 >TYR.B 36 0.38 37.09 15.76 1.35 38.82 13.77 0.87 37.95 14.77 3 0 11.09 -999 ? MN MN B 2 >LYS.B 37 -3.96 34.08 18.31 -7.96 31.65 20.16 -5.96 32.86 19.23 2 0 22.06 -999 ? MN MN B 2 >GLN.B 38 -0.56 30.35 21.60 1.14 30.51 20.34 0.29 30.43 20.97 2 0 16.57 -999 ? MN MN B 2 >THR.B 39 -3.66 27.78 18.36 -4.24 28.12 16.26 -3.95 27.95 17.31 2 0 18.47 -999 ? MN MN B 2 >ALA.B 40 -2.35 24.29 19.24 -3.25 23.10 19.58 -2.80 23.69 19.41 2 0 22.39 -999 ? MN MN B 2 >ALA.B 42 0.51 27.44 15.55 0.22 28.60 16.49 0.37 28.02 16.02 2 0 15.37 -999 ? MN MN B 2 >PRO.B 43 2.92 28.86 12.23 3.28 27.74 14.16 3.10 28.30 13.19 3 0 12.23 -999 ? MN MN B 2 >PHE.B 44 2.91 32.14 15.93 0.16 32.47 15.81 1.53 32.31 15.87 3 0 12.37 -999 ? MN MN B 2 >GLN^B 45 5.25 29.85 22.49 6.18 28.14 23.43 5.72 29.00 22.96 2 0 18.55 -999 ? MN MN B 2 >ASP^B 46 4.33 33.73 23.63 3.33 32.22 24.72 3.83 32.98 24.18 2 0 18.84 -999 ? MN MN B 2 >VAL^B 47 4.12 36.88 19.73 5.35 36.54 17.89 4.73 36.71 18.81 3 0 12.14 -999 ? MN MN B 2 >SER^B 48 2.36 40.26 19.46 3.26 41.74 21.14 2.81 41.00 20.30 2 0 15.52 -999 ? MN MN B 2 >ARG^B 49 -0.17 42.41 13.98 -3.15 43.17 13.93 -1.66 42.79 13.96 2 0 15.16 -999 ? MN MN B 2 >GLN^B 50 2.36 46.96 19.59 3.39 47.71 21.22 2.87 47.33 20.40 2 0 18.19 -999 ? MN MN B 2 >LEU^B 51 0.62 49.19 13.21 0.69 49.56 11.10 0.66 49.37 12.15 3 0 15.57 -999 ? MN MN B 2 >LEU^B 52 5.63 51.95 14.86 6.30 50.90 16.66 5.96 51.43 15.76 3 0 16.72 -999 ? MN MN B 2 >PHE^B 53 5.86 55.34 11.78 7.04 57.01 13.66 6.45 56.17 12.72 3 0 13.82 -999 ? MN MN A 1 >ALA.B 54 1.85 53.22 8.01 0.95 51.99 8.07 1.40 52.60 8.04 2 0 16.94 -999 ? MN MN B 2 >ASP.B 55 1.59 57.25 6.20 0.80 59.11 5.60 1.19 58.18 5.90 2 0 14.50 -999 ? MN MN A 1 >PRO.B 56 -2.38 57.36 2.97 -0.28 56.48 2.82 -1.33 56.92 2.89 3 0 17.82 -999 ? MN MN A 1 >ASN.B 57 2.86 59.99 1.69 1.39 61.11 0.56 2.13 60.55 1.13 2 0 14.34 -999 ? MN MN A 1 >LEU.B 58 5.26 55.90 4.56 6.98 55.97 5.93 6.12 55.94 5.25 3 0 12.85 -999 ? MN MN A 1 >ALA.B 59 6.36 53.17 0.88 7.49 53.31 -0.21 6.93 53.24 0.34 2 0 15.99 -999 ? MN MN A 1 >CYH^B 60 7.13 50.92 3.88 9.77 50.42 3.03 8.45 50.67 3.45 2 0 13.94 -999 ? MN MN B 2 >GLU^B 61 3.22 49.30 6.07 1.95 47.74 5.43 2.59 48.52 5.75 2 0 12.98 -999 ? MN MN B 2 >TRP^B 62 9.20 50.49 12.72 11.10 53.90 12.66 10.15 52.20 12.69 3 0 15.84 -999 ? MN MN B 2 >ARG^B 63 3.66 45.06 11.22 2.48 45.78 8.51 3.07 45.42 9.87 2 0 10.96 -999 ? MN MN B 2 >TYR^B 64 7.77 46.63 18.94 8.70 45.59 21.36 8.23 46.11 20.15 3 0 15.44 -999 ? MN MN B 2 >PHE^B 65 6.74 41.69 14.95 5.41 42.06 12.55 6.07 41.87 13.75 3 0 8.36 -999 ? MN MN B 2 >GLU^B 66 7.32 41.82 23.25 6.57 43.28 24.60 6.94 42.55 23.92 2 0 18.28 -999 ? MN MN B 2 >VAL^B 67 8.18 37.57 21.51 9.26 36.26 20.08 8.72 36.92 20.80 3 0 13.25 -999 ? MN MN B 2 >ASP^B 68 6.21 35.98 25.74 4.50 37.25 25.88 5.35 36.61 25.81 2 0 18.92 -999 ? MN MN B 2 >GLU^B 69 11.69 34.28 29.05 12.36 34.87 30.97 12.02 34.57 30.01 2 0 23.73 -999 ? MN MN B 2 >GLY^B 70 10.47 31.33 25.73 10.29 31.92 25.24 10.38 31.63 25.49 1 0 19.15 -999 ? MN MN B 2 >GLY^B 71 8.60 32.14 22.55 9.37 32.22 22.55 8.99 32.18 22.55 1 0 15.85 -999 ? MN MN B 2 >TYR^B 72 9.14 29.75 18.58 7.46 27.53 18.84 8.30 28.64 18.71 3 0 14.11 -999 ? MN MN B 2 >SER.B 73 8.33 33.81 15.59 10.20 34.69 14.28 9.26 34.25 14.93 2 0 7.24 -999 ? MN MN B 2 >THR.B 74 7.28 31.59 12.72 5.53 32.08 11.57 6.41 31.83 12.14 2 0 7.52 -999 ? MN MN B 2 >LEU.B 75 10.55 28.54 10.88 12.33 27.68 10.04 11.44 28.11 10.46 3 0 9.82 -999 ? MN MN B 2 >GLU.B 76 8.71 33.65 7.81 7.08 34.89 8.24 7.89 34.27 8.02 2 0 -3.28 -999 ? MN MN B 2s >ARG.B 77 12.54 30.21 1.60 13.29 27.80 -0.16 12.92 29.01 0.72 2 0 12.84 -999 ? MN MN B 2 >HIS.B 78 8.98 36.62 3.20 9.79 37.53 4.90 9.38 37.07 4.05 3 0 -3.52 -999 ? MN MN B 2s >ALA.B 79 10.81 37.33 -1.58 10.14 37.59 -2.94 10.47 37.46 -2.26 2 0 10.54 -999 ? MN MN B 2 >HIS.B 80 8.44 40.66 2.08 7.47 39.74 3.70 7.95 40.20 2.89 3 0 5.68 -999 ? MN MN B 2 >VAL.B 81 13.28 41.72 2.57 14.51 43.08 1.29 13.90 42.40 1.93 3 0 8.94 -999 ? MN MN B 2 >HIS^B 82 11.69 40.81 7.34 9.82 39.86 7.39 10.75 40.33 7.37 3 0 -3.44 -999 ? MN MN B 2s >ALA^B 83 15.08 45.45 7.93 15.18 46.86 7.38 15.13 46.16 7.66 2 0 11.30 -999 ? MN MN B 2 >VAL^B 84 15.07 44.61 11.66 14.47 42.58 12.29 14.77 43.60 11.98 3 0 9.50 -999 ? MN MN B 2 >MET^B 85 16.46 46.36 14.71 17.49 50.40 15.78 16.98 48.38 15.24 2 0 17.56 -999 ? MN MN B 2 >ILE^B 86 17.30 43.84 18.79 16.68 42.55 18.62 16.99 43.19 18.70 3 0 14.81 -999 ? MN MN B 2 >HIS^B 87 12.52 48.70 20.82 11.96 50.46 21.81 12.24 49.58 21.31 3 0 18.72 -999 ? MN MN B 2 >ARG^B 88 10.58 44.91 25.84 8.49 44.10 27.99 9.53 44.51 26.92 2 0 21.57 -999 ? MN MN B 2 >GLY^B 89 15.58 42.30 25.56 15.90 42.67 24.93 15.74 42.48 25.25 1 0 19.73 -999 ? MN MN B 2 >HIS^B 90 19.35 39.08 25.68 19.58 38.21 27.59 19.46 38.65 26.64 3 0 21.68 -999 ? MN MN B 2 >GLY^B 91 17.61 36.41 22.13 18.27 36.82 21.84 17.94 36.62 21.98 1 0 16.81 -999 ? MN MN B 2 >GLN^B 92 20.20 32.97 20.38 21.28 31.18 20.19 20.74 32.08 20.29 2 0 18.46 -999 ? MN MN B 2 >CYH^B 93 17.86 34.46 15.38 19.07 36.63 14.07 18.47 35.55 14.72 2 0 11.78 -999 ? MN MN B 2 >LEU^B 94 17.59 30.80 12.22 18.03 29.34 10.63 17.81 30.07 11.43 3 0 11.81 -999 ? MN MN B 2 >VAL^B 95 18.88 33.88 9.15 18.85 36.05 8.96 18.87 34.97 9.06 3 0 9.98 -999 ? MN MN B 2 >GLY.B 96 19.72 31.56 6.27 19.72 31.34 7.11 19.72 31.45 6.69 1 0 11.97 -999 ? MN MN B 2 >GLU.B 97 23.37 28.76 5.20 22.64 26.86 4.54 23.01 27.81 4.87 2 0 17.20 -999 ? MN MN B 2 >THR^B 98 23.51 31.52 10.48 25.02 33.01 10.10 24.26 32.27 10.29 2 0 16.51 -999 ? MN MN B 2 >ILE^B 99 22.28 30.29 14.95 21.57 29.24 15.68 21.92 29.76 15.32 3 0 16.62 -999 ? MN MN B 2 >SER^B 100 23.22 34.83 15.85 23.69 35.83 13.68 23.46 35.33 14.77 2 0 15.74 -999 ? MN MN B 2 >ASP^B 101 23.96 36.28 20.38 24.69 34.37 20.97 24.32 35.33 20.67 2 0 20.64 -999 ? MN MN B 2 >VAL^B 102 20.87 39.42 19.17 19.36 38.83 17.70 20.12 39.13 18.43 3 0 15.48 -999 ? MN MN B 2 >ALA^B 103 20.58 42.24 21.73 21.89 42.41 22.57 21.23 42.32 22.15 2 0 20.29 -999 ? MN MN B 2 >GLN.B 104 18.35 47.85 23.34 18.99 49.35 24.74 18.67 48.60 24.04 2 0 23.16 -999 ? MN MN B 2 >GLY.B 105 20.03 47.87 19.01 19.97 47.10 18.89 20.00 47.48 18.95 1 0 18.98 -999 ? MN MN B 2 >ASP.B 106 21.60 43.65 17.09 23.04 43.35 18.60 22.32 43.50 17.85 2 0 18.68 -999 ? MN MN B 2 >LEU^B 107 21.37 46.55 12.14 21.45 48.68 12.52 21.41 47.62 12.33 3 0 16.67 -999 ? MN MN B 2 >VAL^B 108 19.56 42.40 11.09 19.04 40.53 12.13 19.30 41.46 11.61 3 0 11.62 -999 ? MN MN B 2 >PHE^B 109 19.17 43.37 5.02 17.96 43.63 2.51 18.56 43.50 3.77 3 0 11.84 -999 ? MN MN B 2 >ILE^B 110 15.78 38.92 6.73 15.14 37.97 7.67 15.46 38.45 7.20 3 0 6.32 -999 ? MN MN B 2 >PRO.B 111 19.61 38.04 2.73 17.61 39.08 2.93 18.61 38.56 2.83 3 0 10.55 -999 ? MN MN B 2 >PRO.B 112 15.76 39.28 -1.75 15.66 37.98 0.04 15.71 38.63 -0.85 3 0 10.69 -999 ? MN MN B 2 >MET.B 113 13.97 33.94 0.13 11.24 32.97 -1.50 12.60 33.45 -0.69 2 0 10.21 -999 ? MN MN B 2 >THR.B 114 16.07 33.33 3.22 17.89 34.48 3.51 16.98 33.91 3.36 2 0 9.92 -999 ? MN MN B 2 >TRP.B 115 15.25 28.09 4.33 11.32 27.74 4.12 13.29 27.91 4.23 3 0 10.69 -999 ? MN MN B 2 >HIS^B 116 13.25 35.14 8.42 11.54 35.79 7.40 12.40 35.47 7.91 3 0 -3.61 -999 ? MN MN B 2s >GLN^B 117 12.26 31.00 14.40 11.63 28.98 14.66 11.94 29.99 14.53 2 0 11.14 -999 ? MN MN B 2 >PHE^B 118 13.63 37.10 15.11 14.76 38.74 13.16 14.19 37.92 14.13 3 0 8.24 -999 ? MN MN B 2 >ARG^B 119 14.46 29.25 18.79 14.98 27.24 21.06 14.72 28.25 19.92 2 0 17.74 -999 ? MN MN B 2 >ALA.B 120 13.36 34.58 23.00 12.09 35.12 23.63 12.73 34.85 23.31 2 0 16.45 -999 ? MN MN B 2 >ASN.B 121 16.10 30.73 23.18 17.64 31.28 21.83 16.87 31.00 22.51 2 0 17.59 -999 ? MN MN B 2 >ARG.B 122 20.78 33.13 25.11 21.32 30.30 23.96 21.05 31.71 24.53 2 0 21.50 -999 ? MN MN B 2 >GLY.B 123 16.05 34.37 29.60 15.92 34.86 28.98 15.98 34.61 29.29 1 0 23.24 -999 ? MN MN B 2 >ASP.B 124 15.40 38.51 28.13 15.06 40.51 28.73 15.23 39.51 28.43 2 0 22.19 -999 ? MN MN B 2 >CYH.B 125 11.56 38.65 26.13 10.88 41.29 26.71 11.22 39.97 26.42 2 0 19.64 -999 ? MN MN B 2 >LEU^B 126 13.26 38.63 21.78 14.76 38.89 20.18 14.01 38.76 20.98 3 0 14.32 -999 ? MN MN B 2 >GLY^B 127 11.14 42.77 20.85 11.99 42.62 20.70 11.57 42.69 20.77 1 0 14.51 -999 ? MN MN B 2 >PHE^B 128 12.12 41.91 16.17 10.61 39.75 15.22 11.37 40.83 15.69 3 0 9.13 -999 ? MN MN B 2 >LEU^B 129 12.13 48.15 14.89 11.91 49.73 16.40 12.02 48.94 15.64 3 0 14.48 -999 ? MN MN B 2 >CYH^B 130 10.63 45.53 11.51 9.84 43.28 10.00 10.23 44.41 10.76 2 0 6.55 -999 ? MN MN B 2 >VAL^B 131 10.43 47.64 8.33 11.14 49.69 8.17 10.79 48.67 8.25 3 0 11.55 -999 ? MN MN B 2 >VAL^B 132 9.03 46.03 5.16 7.85 44.44 6.16 8.44 45.23 5.66 3 0 8.26 -999 ? MN MN B 2 >ASN^B 133 8.04 46.85 0.42 10.01 47.32 -0.18 9.02 47.08 0.12 2 0 12.73 -999 ? MN MN B 2 >ALA.B 134 3.91 48.01 1.98 3.23 49.42 1.76 3.57 48.72 1.87 2 0 14.78 -999 ? MN MN B 2 >ALA.B 135 3.51 45.89 -1.20 3.55 46.53 -2.56 3.53 46.21 -1.88 2 0 14.88 -999 ? MN MN B 2 >ARG.B 136 5.38 42.77 3.28 3.14 44.22 4.85 4.26 43.49 4.06 2 0 9.67 -999 ? MN MN B 2 >ASP.B 137 5.32 37.84 -1.81 7.27 37.55 -0.94 6.30 37.69 -1.38 2 0 8.73 -999 ? MN MN B 2 >ARG.B 138 -0.28 36.85 2.60 -2.46 38.66 3.86 -1.37 37.75 3.23 2 0 12.37 -999 ? MN MN B 2 >PRO.B 139 4.46 35.65 5.77 4.70 34.75 3.72 4.58 35.20 4.75 3 0 5.83 -999 ? MN MN B 2 >GLN.B 140 6.38 31.29 0.32 7.79 31.42 -1.28 7.09 31.36 -0.48 2 0 10.69 -999 ? MN MN B 2 >LEU.B 141 4.92 27.55 6.26 3.72 28.74 7.65 4.32 28.14 6.95 3 0 10.37 -999 ? MN MN B 2 >PRO.B 142 8.97 25.37 7.52 8.19 25.63 5.43 8.58 25.50 6.48 3 0 11.81 -999 ? MN MN B 2 >THR~B 143 7.41 21.83 3.55 7.72 21.98 1.40 7.57 21.91 2.47 2 0 16.53 -999 ? MN MN B 2 >ALA~B 144 8.38 18.39 4.81 7.62 17.10 4.50 8.00 17.75 4.66 2 0 20.43 -999 ? MN MN B 2 >ASP~B 145 11.16 18.71 0.82 11.14 16.85 -0.13 11.15 17.78 0.34 2 0 21.87 -999 ? MN MN B 2 >ASP~B 146 11.57 23.24 3.51 11.04 23.95 1.58 11.31 23.59 2.54 2 0 14.68 -999 ? MN MN B 2 >LEU~B 147 11.52 20.38 8.00 10.21 21.74 9.12 10.87 21.06 8.56 3 0 16.29 -999 ? MN MN B 2 >ALA~B 148 14.75 17.71 6.13 14.32 16.58 5.18 14.53 17.15 5.66 2 0 21.40 -999 ? MN MN B 2 >LEU~B 150 16.47 23.31 7.64 15.83 25.26 6.94 16.15 24.28 7.29 3 0 14.67 -999 ? MN MN B 2 >ARG~B 151 14.53 18.57 11.00 11.55 18.75 11.80 13.04 18.66 11.40 2 0 19.10 -999 ? MN MN B 2 >LYS.B 152 21.16 18.39 7.70 20.18 17.59 1.96 20.67 17.99 4.83 2 0 23.17 -999 ? MN MN B 2 >ASP~B 153 22.81 22.56 9.59 24.19 23.67 10.79 23.50 23.11 10.19 2 0 20.43 -999 ? MN MN B 2 >ILE~B 156 19.89 24.59 11.34 19.76 25.29 10.12 19.82 24.94 10.73 3 0 16.52 -999 ? MN MN B 2 >ALA~B 157 18.00 21.26 13.77 18.51 19.82 13.57 18.26 20.54 13.67 2 0 20.61 -999 ? MN MN B 2 >ASP~B 158 19.83 22.05 18.17 19.70 22.42 20.25 19.77 22.24 19.21 2 0 22.12 -999 ? MN MN B 2 >PHE~B 159 17.94 28.08 16.43 17.05 30.71 16.66 17.49 29.40 16.54 3 0 14.48 -999 ? MN MN B 2 >ILE~B 160 14.27 25.33 13.40 14.85 24.74 12.15 14.56 25.04 12.77 3 0 14.28 -999 ? MN MN B 2 >ARG.B 161 11.37 24.92 19.37 14.16 24.01 20.40 12.77 24.46 19.88 2 0 19.07 -999 ? MN MN B 2 >THR.B 162 7.79 24.54 14.35 8.56 22.98 13.09 8.17 23.76 13.72 2 0 15.31 -999 ? MN MN B 2