REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 29-AUG-08 3EC9 COMPND UNCHARACTERIZED NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA THAILANDENSIS E264; SOURCE 3 ORGANISM_TAXID: 271848; SOURCE 4 GENE: YP_440611.1, BTH_I0051; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 10 8 HET MSE A 32 16 HET MSE A 33 8 HET MSE A 45 8 HET MSE A 137 16 HET MSE B 9 5 HET MSE B 10 16 HET MSE B 32 16 HET MSE B 33 8 HET MSE B 45 8 HET MSE B 137 16 HET ACT A 140 4 HET ACT A 141 4 HET ACT B 140 4 HET ACT B 141 4 HET ACT B 142 4 HET GOL B 143 6 SITE 1 AC1 4 HIS A 20 SER A 24 PHE A 65 PHE A 124 SITE 1 AC2 5 GLU A 44 PHE A 65 TYR A 95 PHE A 124 SITE 1 AC3 5 GLU B 44 PHE B 65 TYR B 95 PHE B 124 SITE 1 AC4 2 HOH A 276 GLN B 138 SITE 1 AC5 5 ASP A 25 ARG A 26 HOH A 177 ASP B 28 SITE 1 AC6 8 HIS B 20 SER B 24 TRP B 42 PHE B 65 >MET?A 10 12.64 41.14 -7.58 11.47 37.95 -8.02 12.05 39.55 -7.80 2 0 23.44 -999 ? O ACT A 140 >ARG.A 11 10.98 42.96 -1.69 10.42 40.68 0.32 10.70 41.82 -0.69 2 0 14.81 -999 ? O ACT A 140 >THR~A 12 17.46 43.11 -3.38 18.03 45.11 -3.94 17.75 44.11 -3.66 2 0 18.58 -999 ? CH3 ACT A 140 >PRO~A 13 20.41 40.89 -0.91 18.57 42.16 -0.58 19.49 41.52 -0.75 3 0 16.08 -999 ? CH3 ACT A 140 >TYR~A 14 19.09 48.29 0.56 18.60 50.95 1.23 18.84 49.62 0.89 3 0 14.89 -999 ? CH3 ACT A 140 >GLN~A 15 14.95 47.10 -2.37 14.38 46.94 -4.42 14.67 47.02 -3.40 2 0 18.91 -999 ? O ACT A 140 >ILE~A 16 14.62 41.53 1.63 14.64 40.16 1.27 14.63 40.85 1.45 3 0 13.48 -999 ? CH3 ACT A 140 >VAL~A 17 15.57 44.40 5.03 17.53 44.18 5.99 16.55 44.29 5.51 3 0 9.01 -999 ? CH3 ACT A 140 >ALA~A 18 13.99 47.81 4.41 14.14 48.68 3.13 14.06 48.25 3.77 2 0 11.87 -999 ? O ACT A 140 >ASP~A 19 10.23 44.91 3.22 9.87 45.59 1.25 10.05 45.25 2.24 2 0 13.37 -999 ? O ACT A 140 >HIS~A 20 12.55 43.47 9.53 12.42 43.15 11.59 12.49 43.31 10.56 3 0 -4.11 -999 ? O ACT A 140s >TYR~A 21 14.50 48.35 9.40 16.90 47.50 10.53 15.70 47.92 9.97 3 0 5.56 -999 ? CH3 ACT A 140 >ALA~A 22 8.82 49.32 7.49 8.48 49.33 5.99 8.65 49.33 6.74 2 0 10.27 -999 ? O ACT A 140 >ALA~A 23 6.79 46.44 9.03 6.94 44.97 8.65 6.87 45.71 8.84 2 0 8.04 -999 ? O ACT A 140 >SER~A 24 8.49 47.23 12.39 10.30 47.77 13.94 9.40 47.50 13.17 2 0 -3.67 -999 ? O ACT A 140s >ASP~A 25 7.66 51.86 11.02 9.69 52.46 10.92 8.68 52.16 10.97 2 0 -8.31 -999 ? OXT ACT A 140s >ARG~A 26 2.91 49.35 7.81 4.72 47.49 6.17 3.81 48.42 6.99 2 0 -11.64 -999 ? O ACT A 140s >HIS.A 27 3.79 49.04 16.26 4.87 50.66 17.03 4.33 49.85 16.65 3 0 9.92 -999 ? O ACT A 140 >ASP~A 28 2.94 44.69 10.83 1.79 43.25 9.82 2.37 43.97 10.33 2 0 11.87 -999 ? O ACT A 140 >PRO~A 29 3.16 40.87 15.01 4.50 41.64 13.37 3.83 41.26 14.19 3 0 9.56 -999 ? O ACT A 140 >ALA~A 30 3.51 39.00 10.59 2.06 38.93 10.20 2.78 38.96 10.39 2 0 12.87 -999 ? O ACT A 140 >ALA~A 31 5.04 41.39 8.02 4.55 42.80 7.66 4.79 42.09 7.84 2 0 10.70 -999 ? O ACT A 140 >MET?A 32 8.26 41.70 10.10 9.10 43.90 13.71 8.68 42.80 11.90 2 0 3.75 -999 ? O ACT A 140 >MET?A 33 8.69 37.90 9.87 10.11 37.12 12.98 9.40 37.51 11.42 2 0 8.36 -999 ? O ACT A 140 >ALA~A 34 7.48 37.46 6.28 6.81 38.54 5.44 7.15 38.00 5.86 2 0 12.42 -999 ? O ACT A 140 >ASP.A 35 11.58 38.02 4.03 10.23 38.97 2.73 10.91 38.50 3.38 2 0 13.27 -999 ? O ACT A 140 >ILE^A 36 12.09 35.18 9.20 13.30 35.59 10.02 12.69 35.39 9.61 3 0 10.66 -999 ? CH3 ACT A 140 >ALA^A 37 13.95 31.67 6.62 15.28 31.52 5.84 14.61 31.59 6.23 2 0 15.65 -999 ? CH3 ACT A 140 >PRO^A 38 12.28 27.64 7.14 13.62 29.02 8.23 12.95 28.33 7.69 3 0 17.74 -999 ? CH3 ACT A 140 >ALA^A 39 17.58 28.63 8.78 18.42 28.54 7.56 18.00 28.58 8.17 2 0 17.81 -999 ? CH3 ACT A 140 >ILE^A 40 16.11 32.75 10.98 16.15 33.52 11.34 16.13 33.13 11.16 3 0 11.99 -999 ? CH3 ACT A 140 >GLU^A 41 21.53 30.80 13.00 23.52 30.10 13.06 22.53 30.45 13.03 2 0 15.94 -999 ? OXT ACT A 141 >TRP^A 42 16.80 37.92 16.83 14.85 40.05 14.15 15.82 38.98 15.49 3 0 5.39 -999 ? OXT ACT A 141 >THR^A 43 21.02 37.07 17.83 22.99 36.30 18.05 22.01 36.69 17.94 2 0 9.57 -999 ? OXT ACT A 141 >GLU^A 44 17.51 39.42 20.70 16.91 41.38 20.13 17.21 40.40 20.42 2 0 -2.71 -999 ? OXT ACT A 141s >MET?A 45 23.23 40.94 22.17 25.60 44.44 22.39 24.42 42.69 22.28 2 0 9.86 -999 ? OXT ACT A 141 >ALA.A 46 24.59 39.11 25.22 26.07 38.72 25.40 25.33 38.91 25.31 2 0 12.67 -999 ? OXT ACT A 141 >GLY.A 47 24.04 42.04 27.59 23.52 41.90 27.01 23.78 41.97 27.30 1 0 10.09 -999 ? OXT ACT B 141 >PHE.A 48 19.01 43.65 24.40 16.65 45.03 23.78 17.83 44.34 24.09 3 0 5.88 -999 ? OXT ACT A 141 >PRO.A 49 16.59 43.69 28.11 18.01 41.94 27.91 17.30 42.82 28.01 3 0 9.65 -999 ? OXT ACT A 141 >CYH.A 50 16.34 39.35 25.37 13.97 40.72 24.97 15.15 40.04 25.17 2 0 6.80 -999 ? CH3 ACT A 141 >ALA.A 51 19.90 37.94 24.83 20.96 37.90 25.93 20.43 37.92 25.38 2 0 10.31 -999 ? OXT ACT A 141 >GLY^A 52 20.22 34.72 22.87 20.21 35.39 22.32 20.22 35.06 22.59 1 0 10.44 -999 ? OXT ACT A 141 >THR^A 53 20.15 33.19 19.37 21.86 32.76 18.14 21.01 32.98 18.76 2 0 11.90 -999 ? OXT ACT A 141 >TYR^A 54 15.70 34.06 19.73 16.04 34.94 22.37 15.87 34.50 21.05 3 0 9.14 -999 ? CH3 ACT A 141 >ARG.A 55 19.26 27.69 16.20 21.54 28.79 18.00 20.40 28.24 17.10 2 0 15.46 -999 ? OXT ACT A 141 >SER~A 56 12.60 30.35 14.07 11.11 29.50 15.81 11.85 29.92 14.94 2 0 14.31 -999 ? CH3 ACT A 141 >ALA~A 57 10.15 33.20 13.43 9.26 33.34 12.19 9.71 33.27 12.81 2 0 12.30 -999 ? O ACT A 140 >ASP~A 58 7.43 30.42 16.36 6.65 29.96 18.28 7.04 30.19 17.32 2 0 15.26 -999 ? CH3 ACT A 141 >GLU~A 59 12.00 29.66 18.91 13.72 28.47 18.49 12.86 29.06 18.70 2 0 14.72 -999 ? CH3 ACT A 141 >ILE~A 60 12.19 36.05 16.25 13.04 36.44 15.24 12.61 36.25 15.75 3 0 7.68 -999 ? CH3 ACT A 141 >VAL~A 61 8.11 36.73 18.01 6.37 36.76 16.71 7.24 36.75 17.36 3 0 9.62 -999 ? CH3 ACT A 141 >ARG~A 62 5.73 31.60 21.69 8.49 30.24 22.03 7.11 30.92 21.86 2 0 14.57 -999 ? CH3 ACT A 141 >ASN~A 63 12.03 34.28 23.01 11.22 32.27 23.15 11.62 33.28 23.08 2 0 12.19 -999 ? CH3 ACT A 141 >VAL~A 64 11.97 38.79 21.69 13.71 39.06 20.42 12.84 38.93 21.06 3 0 5.10 -999 ? CH3 ACT A 141 >PHE~A 65 9.59 41.41 17.98 11.60 42.23 16.20 10.59 41.82 17.09 3 0 4.22 -999 ? CH3 ACT A 141s >ARG~A 66 4.27 36.72 24.18 5.04 33.85 24.87 4.65 35.29 24.53 2 0 14.53 -999 ? CH3 ACT A 141 >ARG~A 67 11.94 38.66 27.57 14.30 38.32 29.41 13.12 38.49 28.49 2 0 11.82 -999 ? CH3 ACT A 141 >LEU~A 68 10.27 44.01 23.51 12.41 44.24 23.21 11.34 44.12 23.36 3 0 5.65 -999 ? CH3 ACT A 141 >GLY~A 69 5.96 44.40 24.68 6.35 44.01 25.29 6.16 44.21 24.99 1 0 10.36 -999 ? CH3 ACT A 141 >GLU~A 70 4.45 40.48 27.63 4.74 38.46 27.77 4.59 39.47 27.70 2 0 14.02 -999 ? CH3 ACT A 141 >GLU~A 71 9.32 42.16 30.36 11.02 40.92 30.54 10.17 41.54 30.45 2 0 12.54 -999 ? CH3 ACT A 141 >TRP^A 72 11.24 46.06 27.56 13.89 48.59 28.98 12.57 47.33 28.27 3 0 10.53 -999 ? O ACT A 141 >ASP^A 73 5.53 51.60 28.52 3.95 52.79 27.80 4.74 52.20 28.16 2 0 16.64 -999 ? O ACT A 141 >GLY^A 74 6.64 52.29 24.06 7.09 51.70 24.34 6.86 52.00 24.20 1 0 12.59 -999 ? O ACT A 141 >TYR^A 75 11.45 48.47 23.10 14.22 48.10 22.88 12.83 48.28 22.99 3 0 6.10 -999 ? O ACT A 141 >THR^A 76 10.70 51.88 19.83 9.71 53.84 19.53 10.20 52.86 19.68 2 0 9.43 -999 ? OXT ACT A 140 >PHE^A 77 14.88 50.32 15.45 16.91 50.70 13.59 15.89 50.51 14.52 3 0 4.50 -999 ? OXT ACT A 140 >LEU^A 79 15.48 52.97 10.43 16.59 51.69 9.01 16.04 52.33 9.72 3 0 8.21 -999 ? OXT ACT A 140 >ASP^A 80 18.95 57.50 11.62 20.73 56.95 12.60 19.84 57.23 12.11 2 0 12.73 -999 ? OXT ACT A 140 >ALA^A 81 20.79 54.70 8.14 22.28 55.04 8.39 21.53 54.87 8.27 2 0 13.75 -999 ? OXT ACT A 140 >LEU^A 82 19.33 51.21 5.44 18.35 49.22 5.58 18.84 50.21 5.51 3 0 11.16 -999 ? CH3 ACT A 140 >HIS^A 83 25.27 51.58 6.33 25.37 53.35 7.44 25.32 52.46 6.89 3 0 14.96 -999 ? CH3 ACT A 140 >ASP^A 84 23.48 48.69 0.13 22.97 47.24 -1.27 23.22 47.97 -0.57 2 0 17.75 -999 ? CH3 ACT A 140 >ALA^A 85 26.78 45.50 1.57 27.58 45.20 2.86 27.18 45.35 2.21 2 0 17.05 -999 ? CH3 ACT A 140 >GLY.A 86 25.26 43.21 -1.07 24.94 43.30 -0.29 25.10 43.25 -0.68 1 0 18.59 -999 ? CH3 ACT A 140 >ASP.A 87 24.47 38.70 0.49 24.33 38.01 -1.54 24.40 38.35 -0.52 2 0 19.59 -999 ? CH3 ACT A 140 >THR^A 88 24.71 41.85 4.01 26.30 41.28 5.38 25.50 41.56 4.69 2 0 14.82 -999 ? CH3 ACT A 140 >VAL^A 89 22.77 44.90 5.08 20.86 45.28 3.99 21.81 45.09 4.54 3 0 11.97 -999 ? CH3 ACT A 140 >ILE^A 90 24.92 47.46 8.40 25.66 47.00 8.26 25.29 47.23 8.33 3 0 12.20 -999 ? CH3 ACT A 140 >GLY^A 91 20.75 49.11 9.80 21.50 48.92 10.20 21.12 49.02 10.00 1 0 8.59 -999 ? CH3 ACT A 140 >VAL^A 92 21.67 51.88 12.25 23.74 52.67 12.23 22.70 52.27 12.24 3 0 10.97 -999 ? OXT ACT A 140 >GLY^A 93 19.34 53.77 14.57 19.89 53.44 15.04 19.62 53.61 14.80 1 0 9.11 -999 ? OXT ACT A 140 >TYR^A 95 16.90 50.05 20.55 17.34 47.64 19.26 17.12 48.85 19.90 3 0 -4.28 -999 ? O ACT A 141s >SER^A 96 13.97 54.07 23.29 12.50 55.49 21.94 13.23 54.78 22.62 2 0 11.23 -999 ? O ACT A 141 >GLY^A 97 11.50 52.74 25.82 12.02 53.25 26.23 11.76 53.00 26.03 1 0 11.28 -999 ? O ACT A 141 >THR^A 98 10.21 52.83 29.42 9.07 54.49 30.23 9.64 53.66 29.83 2 0 16.32 -999 ? O ACT A 141 >TYR^A 99 12.21 48.03 32.75 12.62 45.36 33.47 12.41 46.70 33.11 3 0 13.76 -999 ? OXT ACT B 141 >ARG.A 100 4.91 47.14 30.93 3.41 48.33 28.50 4.16 47.74 29.71 2 0 15.55 -999 ? CH3 ACT A 141 >ARG.A 101 10.27 44.49 38.12 13.19 43.51 37.95 11.73 44.00 38.03 2 0 13.15 -999 ? OXT ACT B 141 >THR.A 102 10.76 50.94 37.36 12.66 50.34 36.54 11.71 50.64 36.95 2 0 13.60 -999 ? OXT ACT B 141 >GLY.A 103 9.09 53.53 35.14 9.88 53.37 35.18 9.48 53.45 35.16 1 0 18.03 -999 ? OXT ACT B 141 >LYS.A 104 12.57 54.58 33.92 16.61 53.61 38.75 14.59 54.10 36.33 2 0 11.67 -999 ? OXT ACT B 141 >SER^A 105 13.20 55.44 30.24 11.09 56.67 30.06 12.14 56.06 30.15 2 0 16.92 -999 ? O ACT A 141 >PHE^A 106 16.67 52.85 27.10 15.93 51.09 25.13 16.30 51.97 26.11 3 0 10.31 -999 ? O ACT A 141 >GLU^A 107 17.28 57.69 22.69 16.78 59.65 22.03 17.03 58.67 22.36 2 0 14.93 -999 ? O ACT A 141 >CYH^A 108 20.51 54.65 22.91 20.39 51.88 23.44 20.45 53.26 23.18 2 0 9.74 -999 ? O ACT A 141 >ARG^A 109 22.96 56.32 18.02 23.13 56.54 14.98 23.05 56.43 16.50 2 0 13.66 -999 ? OXT ACT A 140 >VAL^A 110 22.03 50.42 17.86 20.06 49.33 17.59 21.04 49.88 17.73 3 0 7.33 -999 ? O ACT A 141 >ALA^A 111 23.34 48.71 14.77 24.84 48.78 14.40 24.09 48.74 14.58 2 0 10.56 -999 ? OXT ACT A 141 >HIS^A 112 19.42 46.07 13.99 18.05 46.84 15.38 18.74 46.45 14.69 3 0 4.15 -999 ? CH3 ACT A 140 >VAL^A 113 23.73 43.31 10.81 25.92 43.03 10.72 24.82 43.17 10.77 3 0 10.54 -999 ? CH3 ACT A 140 >TRP^A 114 19.77 44.17 9.04 16.54 42.40 10.42 18.15 43.29 9.73 3 0 5.77 -999 ? CH3 ACT A 140 >ARG^A 115 25.26 36.24 4.89 24.33 33.31 5.32 24.80 34.78 5.11 2 0 17.23 -999 ? CH3 ACT A 140 >VAL^A 116 19.94 37.44 3.05 18.40 38.80 2.23 19.17 38.12 2.64 3 0 14.05 -999 ? CH3 ACT A 140 >ASP^A 117 20.75 33.07 1.91 21.50 31.43 0.82 21.13 32.25 1.36 2 0 20.01 -999 ? CH3 ACT A 140 >ALA.A 118 18.13 33.48 -1.99 18.12 31.95 -2.06 18.12 32.72 -2.03 2 0 20.99 -999 ? CH3 ACT A 140 >GLY.A 119 15.56 36.12 -1.04 15.86 35.70 -0.45 15.71 35.91 -0.74 1 0 17.62 -999 ? CH3 ACT A 140 >LYS^A 120 15.17 35.22 2.64 9.83 33.28 2.00 12.50 34.25 2.32 2 0 17.21 -999 ? O ACT A 140 >ILE^A 121 15.96 37.66 6.71 15.77 38.92 7.33 15.87 38.29 7.02 3 0 9.75 -999 ? CH3 ACT A 140 >VAL^A 122 18.99 34.10 7.34 19.92 33.23 5.52 19.45 33.66 6.43 3 0 14.25 -999 ? CH3 ACT A 140 >HIS^A 123 23.39 36.85 10.38 24.74 37.56 11.82 24.07 37.21 11.10 3 0 12.14 -999 ? OXT ACT A 141 >PHE^A 124 18.72 40.41 13.63 18.28 42.49 15.38 18.50 41.45 14.50 3 0 4.71 -999 ? CH3 ACT A 140s >GLU^A 125 24.86 40.05 16.20 26.81 39.18 16.26 25.83 39.61 16.23 2 0 11.23 -999 ? OXT ACT A 141 >GLN^A 126 20.63 44.24 19.27 19.45 43.70 20.97 20.04 43.97 20.12 2 0 -3.81 -999 ? OXT ACT A 141s >PHE^A 127 26.43 44.70 16.94 27.43 42.53 15.56 26.93 43.61 16.25 3 0 10.51 -999 ? OXT ACT A 141 >THR^A 128 23.36 48.07 21.22 21.32 48.01 22.02 22.34 48.04 21.62 2 0 7.47 -999 ? OXT ACT A 141 >ASP~A 129 24.04 51.57 24.40 25.48 52.57 25.60 24.76 52.07 25.00 2 0 11.30 -999 ? CH3 ACT B 141 >THR~A 130 23.33 47.31 26.82 24.39 45.60 26.15 23.86 46.46 26.48 2 0 10.32 -999 ? OXT ACT B 141 >LEU~A 131 25.85 50.13 29.98 26.57 50.75 31.97 26.21 50.44 30.97 3 0 5.48 -999 ? CH3 ACT B 141 >LEU~A 132 22.06 53.17 27.82 23.63 54.77 27.56 22.85 53.97 27.69 3 0 10.89 -999 ? CH3 ACT B 141 >VAL~A 133 19.22 49.67 28.65 18.54 48.35 27.04 18.88 49.01 27.84 3 0 10.80 -999 ? O ACT A 141 >ALA~A 134 20.28 47.97 31.94 21.66 47.34 32.16 20.97 47.66 32.05 2 0 5.87 -999 ? OXT ACT B 141 >GLN~A 135 22.45 52.73 33.53 23.50 54.30 32.44 22.97 53.52 32.99 2 0 7.77 -999 ? CH3 ACT B 141 >ALA~A 136 16.50 51.78 32.98 15.93 51.79 31.54 16.22 51.79 32.26 2 0 12.01 -999 ? OXT ACT B 141 >MET?A 137 15.93 48.37 34.61 16.75 45.57 31.46 16.34 46.97 33.04 2 0 10.34 -999 ? OXT ACT B 141 >GLN.A 138 20.00 49.06 37.11 19.86 46.93 37.06 19.93 48.00 37.08 2 0 6.00 -999 ? OXT ACT B 141 >PRO.A 139 15.54 47.69 41.39 15.75 49.67 40.36 15.65 48.68 40.88 3 0 11.29 -999 ? OXT ACT B 141 >MET?B 10 42.95 54.22 -5.83 42.72 54.84 -9.26 42.84 54.53 -7.55 2 0 22.23 -999 ? O ACT B 142 >ARG.B 11 45.09 52.03 0.57 45.44 54.26 2.72 45.27 53.14 1.65 2 0 11.17 -999 ? O ACT B 142 >THR~B 12 38.90 51.71 -1.70 38.46 49.71 -2.32 38.68 50.71 -2.01 2 0 17.85 -999 ? O1 GOL B 143 >PRO~B 13 35.72 54.03 0.38 37.44 52.62 0.89 36.58 53.32 0.63 3 0 15.11 -999 ? O1 GOL B 143 >TYR~B 14 36.91 46.40 2.07 37.32 43.80 2.95 37.12 45.10 2.51 3 0 14.43 -999 ? O1 GOL B 143 >GLN~B 15 41.43 47.78 -0.33 42.39 48.09 -2.19 41.91 47.93 -1.26 2 0 17.24 -999 ? O ACT B 142 >ILE~B 16 41.03 53.35 3.58 41.13 54.76 3.17 41.08 54.05 3.37 3 0 12.64 -999 ? O1 GOL B 143 >VAL~B 17 39.67 50.61 6.89 37.57 50.77 7.53 38.62 50.69 7.21 3 0 8.27 -999 ? O1 GOL B 143 >ALA~B 18 41.36 47.20 6.59 41.40 46.29 5.35 41.38 46.74 5.97 2 0 11.41 -999 ? C2 GOL B 143 >ASP~B 19 45.17 50.19 5.84 45.75 49.59 3.91 45.46 49.89 4.88 2 0 10.51 -999 ? O ACT B 142 >HIS~B 20 42.08 51.87 11.62 42.00 52.26 13.68 42.04 52.07 12.65 3 0 -3.97 -999 ? O2 GOL B 143s >TYR~B 21 40.13 46.94 11.49 37.48 47.63 12.17 38.81 47.29 11.83 3 0 5.09 -999 ? C2 GOL B 143 >ALA~B 22 45.94 45.91 10.63 46.47 45.72 9.20 46.20 45.82 9.92 2 0 9.76 -999 ? O2 GOL B 143 >ALA~B 23 47.85 48.88 12.13 47.78 50.31 11.60 47.82 49.59 11.86 2 0 6.78 -999 ? O ACT B 142 >SER~B 24 45.71 48.81 15.24 43.71 48.99 16.59 44.71 48.90 15.91 2 0 -2.78 -999 ? O2 GOL B 143s >ASP~B 25 45.97 44.03 14.90 46.12 42.15 15.82 46.05 43.09 15.36 2 0 8.81 -999 ? C3 GOL B 143 >ARG~B 26 51.55 46.18 12.15 50.69 48.20 9.96 51.12 47.19 11.05 2 0 5.44 -999 ? O ACT B 142 >HIS.B 27 49.33 47.61 19.84 47.75 46.62 20.80 48.54 47.11 20.32 3 0 8.72 -999 ? O3 GOL B 143 >ASP~B 28 51.59 50.58 13.73 52.63 51.87 12.44 52.11 51.23 13.09 2 0 -2.99 -999 ? OXT ACT B 142s >PRO~B 29 51.19 54.70 17.72 50.04 53.90 15.99 50.62 54.30 16.86 3 0 6.87 -999 ? OXT ACT B 142 >ALA~B 30 51.19 56.41 13.11 52.67 56.49 12.72 51.93 56.45 12.92 2 0 3.71 -999 ? OXT ACT B 142 >ALA~B 31 49.70 53.97 10.59 50.20 52.54 10.26 49.95 53.26 10.43 2 0 3.74 -999 ? O ACT B 142 >MET?B 32 46.44 53.70 12.61 46.99 52.16 16.53 46.72 52.93 14.57 2 0 6.03 -999 ? O2 GOL B 143 >MET?B 33 45.85 57.45 12.22 44.02 58.22 15.14 44.94 57.83 13.68 2 0 8.47 -999 ? O2 GOL B 143 >ALA~B 34 47.45 57.98 8.74 48.29 56.97 8.00 47.87 57.48 8.37 2 0 7.36 -999 ? O ACT B 142 >ASP.B 35 43.60 57.02 6.08 45.11 56.12 4.93 44.36 56.57 5.50 2 0 10.66 -999 ? O ACT B 142 >ILE^B 36 42.48 60.10 11.04 41.26 59.49 11.80 41.87 59.80 11.42 3 0 9.96 -999 ? O1 GOL B 143 >ALA^B 37 40.57 63.26 8.08 39.21 63.34 7.45 39.89 63.30 7.77 2 0 14.49 -999 ? O1 GOL B 143 >PRO^B 38 42.20 67.28 7.69 41.06 66.09 9.22 41.63 66.69 8.46 3 0 17.18 -999 ? O1 GOL B 143 >ALA^B 39 37.22 66.70 9.85 36.40 67.01 8.59 36.81 66.86 9.22 2 0 17.31 -999 ? O1 GOL B 143 >ILE^B 40 38.28 62.54 12.30 38.12 61.80 12.59 38.20 62.17 12.45 3 0 11.30 -999 ? O1 GOL B 143 >GLU^B 41 32.63 64.44 13.29 30.69 65.17 12.88 31.66 64.80 13.08 2 0 16.08 -999 ? OXT ACT B 140 >TRP^B 42 36.66 57.42 18.01 39.00 55.24 15.70 37.83 56.33 16.85 3 0 -5.29 -999 ? O1 GOL B 143s >THR^B 43 32.32 58.28 18.39 30.32 59.00 18.31 31.32 58.64 18.35 2 0 9.60 -999 ? OXT ACT B 140 >GLU^B 44 35.40 55.92 21.78 36.03 54.00 21.29 35.71 54.96 21.53 2 0 -2.66 -999 ? OXT ACT B 140s >MET?B 45 29.53 54.51 22.46 27.09 50.96 22.43 28.31 52.74 22.45 2 0 9.92 -999 ? OXT ACT B 140 >ALA.B 46 27.71 56.42 25.23 26.24 56.82 25.16 26.97 56.62 25.20 2 0 12.68 -999 ? OXT ACT B 140 >GLY.B 47 27.92 53.47 27.68 28.49 53.61 27.17 28.20 53.54 27.43 1 0 9.64 -999 ? CH3 ACT B 141 >PHE.B 48 33.38 51.81 25.31 35.76 50.41 25.08 34.57 51.11 25.20 3 0 5.85 -999 ? OXT ACT B 140 >PRO.B 49 35.20 51.78 29.36 33.85 53.57 28.90 34.52 52.67 29.13 3 0 9.62 -999 ? OXT ACT B 140 >CYH.B 50 35.85 56.08 26.56 38.22 54.73 26.55 37.03 55.41 26.56 2 0 6.88 -999 ? CH3 ACT B 140 >ALA.B 51 32.39 57.46 25.53 31.18 57.51 26.47 31.78 57.48 26.00 2 0 10.29 -999 ? OXT ACT B 140 >GLY^B 52 32.37 60.61 23.47 32.43 59.97 22.95 32.40 60.29 23.21 1 0 10.37 -999 ? OXT ACT B 140 >THR^B 53 32.92 62.16 20.00 31.45 62.51 18.47 32.18 62.34 19.24 2 0 11.87 -999 ? OXT ACT B 140 >TYR^B 54 37.25 61.42 21.00 36.58 60.59 23.55 36.92 61.01 22.28 3 0 9.29 -999 ? CH3 ACT B 140 >ARG.B 55 34.37 67.67 16.91 31.59 66.67 17.74 32.98 67.17 17.33 2 0 15.74 -999 ? OXT ACT B 140 >SER~B 56 41.19 64.92 15.75 42.34 65.93 17.71 41.77 65.43 16.73 2 0 14.38 -999 ? CH3 ACT B 140 >ALA~B 57 43.72 62.14 15.55 44.83 61.97 14.48 44.28 62.06 15.02 2 0 12.34 -999 ? O2 GOL B 143 >ASP~B 58 45.87 65.08 18.92 46.46 65.47 20.94 46.16 65.28 19.93 2 0 15.28 -999 ? CH3 ACT B 140 >GLU~B 59 41.28 65.78 20.72 39.77 67.04 19.98 40.52 66.41 20.35 2 0 14.88 -999 ? CH3 ACT B 140 >ILE~B 60 41.33 59.38 18.08 40.62 58.98 16.96 40.98 59.18 17.52 3 0 7.76 -999 ? CH3 ACT B 140 >VAL~B 61 45.03 58.69 20.51 46.98 58.66 19.52 46.00 58.67 20.02 3 0 9.59 -999 ? CH3 ACT B 140 >ARG~B 62 46.78 63.94 24.37 44.01 65.31 24.37 45.40 64.63 24.37 2 0 14.68 -999 ? CH3 ACT B 140 >ASN~B 63 40.39 61.16 24.78 41.18 63.17 25.03 40.79 62.17 24.91 2 0 12.21 -999 ? CH3 ACT B 140 >VAL~B 64 40.64 56.60 23.52 39.11 56.30 21.96 39.88 56.45 22.74 3 0 5.05 -999 ? CH3 ACT B 140 >PHE~B 65 43.57 53.95 20.32 41.93 53.13 18.23 42.75 53.54 19.28 3 0 4.14 -999 ? CH3 ACT B 140s >ARG~B 66 47.90 58.80 27.06 46.99 61.64 27.71 47.44 60.22 27.39 2 0 14.51 -999 ? CH3 ACT B 140 >ARG~B 67 39.91 56.88 29.36 37.22 57.08 30.78 38.57 56.98 30.07 2 0 11.79 -999 ? CH3 ACT B 140 >LEU~B 68 42.11 51.33 25.64 40.07 51.05 24.92 41.09 51.19 25.28 3 0 5.60 -999 ? CH3 ACT B 140 >GLY~B 69 46.26 50.99 27.48 45.75 51.38 28.01 46.01 51.19 27.75 1 0 10.39 -999 ? CH3 ACT B 140 >GLU~B 70 47.24 54.95 30.48 46.97 57.01 30.66 47.10 55.98 30.57 2 0 14.04 -999 ? CH3 ACT B 140 >GLU~B 71 42.04 53.38 32.56 40.28 54.55 32.47 41.16 53.97 32.51 2 0 12.57 -999 ? CH3 ACT B 140 >TRP^B 72 40.63 49.37 29.51 37.76 46.98 30.70 39.19 48.18 30.10 3 0 10.58 -999 ? O ACT B 140 >ASP^B 73 46.01 43.79 31.58 47.73 42.58 31.15 46.87 43.19 31.37 2 0 16.00 -999 ? O3 GOL B 143 >GLY^B 74 45.62 43.15 27.01 45.11 43.73 27.21 45.36 43.44 27.11 1 0 11.58 -999 ? O3 GOL B 143 >TYR^B 75 40.97 46.92 25.37 38.29 47.24 24.69 39.63 47.08 25.03 3 0 6.32 -999 ? O ACT B 140 >THR^B 76 42.19 43.49 22.17 43.29 41.60 21.99 42.74 42.55 22.08 2 0 8.62 -999 ? O3 GOL B 143 >PHE^B 77 38.69 44.85 17.25 36.86 44.48 15.22 37.77 44.66 16.24 3 0 -4.53 -999 ? C3 GOL B 143s >LEU^B 79 38.88 42.07 12.39 37.99 43.33 10.79 38.44 42.70 11.59 3 0 8.18 -999 ? C3 GOL B 143 >ASP^B 80 35.22 37.52 13.08 33.39 38.16 13.92 34.30 37.84 13.50 2 0 12.70 -999 ? C3 GOL B 143 >ALA^B 81 33.93 40.33 9.37 32.45 40.02 9.36 33.19 40.17 9.36 2 0 13.80 -999 ? C3 GOL B 143 >LEU^B 82 35.79 43.72 6.91 36.70 45.68 7.10 36.24 44.70 7.01 3 0 10.98 -999 ? O1 GOL B 143 >HIS^B 83 29.74 43.29 6.70 29.52 41.53 7.82 29.63 42.41 7.26 3 0 15.06 -999 ? O1 GOL B 143 >ASP^B 84 32.74 46.10 0.93 33.47 47.57 -0.40 33.10 46.84 0.27 2 0 17.09 -999 ? O1 GOL B 143 >ALA^B 85 28.99 49.15 1.65 28.05 49.48 2.85 28.52 49.31 2.25 2 0 16.55 -999 ? O1 GOL B 143 >GLY.B 86 30.97 51.45 -0.66 31.16 51.43 0.15 31.07 51.44 -0.25 1 0 17.85 -999 ? O1 GOL B 143 >ASP.B 87 31.20 56.05 0.83 31.53 56.70 -1.15 31.37 56.38 -0.16 2 0 18.86 -999 ? O1 GOL B 143 >THR^B 88 30.66 53.09 4.34 28.87 53.64 5.47 29.76 53.36 4.90 2 0 14.17 -999 ? O1 GOL B 143 >VAL^B 89 32.47 50.01 5.75 34.49 49.67 5.04 33.48 49.84 5.39 3 0 11.40 -999 ? O1 GOL B 143 >ILE^B 90 29.77 47.56 8.85 29.03 48.00 8.56 29.40 47.78 8.70 3 0 11.97 -999 ? O1 GOL B 143 >GLY^B 91 33.75 45.94 10.90 32.94 46.13 11.15 33.34 46.04 11.03 1 0 8.55 -999 ? O1 GOL B 143 >VAL^B 92 32.43 43.24 13.26 30.43 42.45 12.94 31.43 42.85 13.10 3 0 11.10 -999 ? C3 GOL B 143 >GLY^B 93 34.33 41.27 15.86 33.77 41.71 16.27 34.05 41.49 16.07 1 0 9.30 -999 ? C3 GOL B 143 >TYR^B 95 35.94 45.30 22.06 35.73 47.70 20.60 35.84 46.50 21.33 3 0 -4.41 -999 ? O ACT B 140s >SER^B 96 38.45 41.34 25.25 40.09 39.97 24.12 39.27 40.66 24.69 2 0 10.50 -999 ? O3 GOL B 143 >GLY^B 97 40.54 42.72 28.09 39.98 42.17 28.43 40.26 42.45 28.26 1 0 11.37 -999 ? O3 GOL B 143 >THR^B 98 41.26 42.67 31.83 42.28 41.05 32.85 41.77 41.86 32.34 2 0 15.77 -999 ? O ACT B 141 >TYR^B 99 38.82 47.56 34.69 38.32 50.25 35.29 38.57 48.90 34.99 3 0 11.13 -999 ? O ACT B 141 >ARG.B 100 46.47 48.38 34.00 48.20 47.16 31.73 47.33 47.77 32.87 2 0 15.54 -999 ? O3 GOL B 143 >ARG.B 101 39.98 51.21 40.51 37.01 51.36 39.69 38.50 51.29 40.10 2 0 10.64 -999 ? CH3 ACT B 141 >THR.B 102 39.54 44.92 39.56 37.85 45.48 38.40 38.69 45.20 38.98 2 0 10.22 -999 ? O ACT B 141 >GLY.B 103 41.51 42.16 37.76 40.73 42.35 37.59 41.12 42.25 37.67 1 0 14.33 -999 ? O ACT B 141 >LYS.B 104 38.28 41.08 36.00 33.57 42.10 40.11 35.93 41.59 38.05 2 0 7.98 -999 ? O ACT B 141 >SER^B 105 38.15 40.13 32.33 40.34 39.16 32.50 39.24 39.65 32.42 2 0 14.91 -999 ? O ACT B 141 >PHE^B 106 35.19 42.67 28.64 36.30 44.39 26.76 35.74 43.53 27.70 3 0 10.50 -999 ? O ACT B 140 >GLU^B 107 35.19 37.64 24.29 35.96 35.79 23.79 35.58 36.71 24.04 2 0 14.71 -999 ? O3 GOL B 143 >CYH^B 108 31.99 40.75 23.99 32.08 43.55 24.48 32.03 42.15 24.23 2 0 9.91 -999 ? O ACT B 140 >ARG^B 109 30.34 38.95 18.82 30.62 38.69 15.77 30.48 38.82 17.29 2 0 13.67 -999 ? C3 GOL B 143 >VAL^B 110 31.32 44.89 18.67 33.25 45.97 18.64 32.28 45.43 18.65 3 0 7.35 -999 ? O ACT B 140 >ALA^B 111 30.42 46.50 15.35 29.02 46.39 14.72 29.72 46.44 15.04 2 0 10.64 -999 ? OXT ACT B 140 >HIS^B 112 34.38 49.11 15.10 35.51 48.35 16.69 34.95 48.73 15.89 3 0 4.50 -999 ? O1 GOL B 143 >VAL^B 113 30.63 51.79 11.28 28.48 52.08 10.87 29.56 51.93 11.08 3 0 10.09 -999 ? O1 GOL B 143 >TRP^B 114 34.80 50.88 10.11 37.79 52.65 11.92 36.29 51.77 11.01 3 0 -5.05 -999 ? O1 GOL B 143s >ARG^B 115 29.95 58.61 4.97 30.61 61.64 5.21 30.28 60.12 5.09 2 0 16.63 -999 ? O1 GOL B 143 >VAL^B 116 35.48 57.44 4.03 37.19 56.12 3.58 36.33 56.78 3.81 3 0 13.09 -999 ? O1 GOL B 143 >ASP^B 117 34.61 61.72 2.40 34.03 63.17 0.93 34.32 62.44 1.66 2 0 19.32 -999 ? O1 GOL B 143 >ALA.B 118 38.11 61.39 -0.72 38.16 62.92 -0.65 38.13 62.15 -0.68 2 0 19.87 -999 ? O1 GOL B 143 >GLY.B 119 40.48 58.76 0.65 40.07 59.19 1.14 40.27 58.98 0.90 1 0 16.69 -999 ? O1 GOL B 143 >LYS^B 120 40.18 59.80 4.29 45.33 61.97 4.74 42.75 60.88 4.52 2 0 13.69 -999 ? O ACT B 142 >ILE^B 121 38.89 57.38 8.26 39.07 56.15 9.00 38.98 56.77 8.63 3 0 8.76 -999 ? O1 GOL B 143 >VAL^B 122 35.72 60.96 8.24 34.90 61.65 6.33 35.31 61.31 7.28 3 0 13.35 -999 ? O1 GOL B 143 >HIS^B 123 31.05 58.05 10.72 29.65 56.94 11.82 30.35 57.49 11.27 3 0 11.17 -999 ? O1 GOL B 143 >PHE^B 124 35.19 54.80 14.73 35.36 52.70 16.54 35.27 53.75 15.64 3 0 4.17 -999 ? O1 GOL B 143s >GLU^B 125 28.70 55.26 16.33 26.79 56.08 16.05 27.75 55.67 16.19 2 0 11.29 -999 ? OXT ACT B 140 >GLN^B 126 32.49 51.04 20.05 33.39 51.68 21.90 32.94 51.36 20.98 2 0 -3.86 -999 ? OXT ACT B 140s >PHE^B 127 27.03 50.53 16.93 26.32 52.69 15.32 26.68 51.61 16.12 3 0 10.57 -999 ? OXT ACT B 140 >THR^B 128 29.46 47.27 21.70 31.37 47.35 22.75 30.42 47.31 22.23 2 0 7.54 -999 ? OXT ACT B 140 >ASP~B 129 28.32 43.86 24.80 26.70 42.92 25.83 27.51 43.39 25.31 2 0 11.19 -999 ? O ACT B 141 >THR~B 130 28.68 48.13 27.21 27.71 49.84 26.32 28.20 48.98 26.76 2 0 9.77 -999 ? CH3 ACT B 141 >LEU~B 131 25.71 45.46 30.07 24.65 44.87 31.88 25.18 45.17 30.98 3 0 5.61 -999 ? OXT ACT B 141 >LEU~B 132 29.81 42.33 28.61 28.24 40.79 28.15 29.03 41.56 28.38 3 0 9.41 -999 ? O ACT B 141 >VAL~B 133 32.51 45.87 29.69 33.43 47.10 28.15 32.97 46.49 28.92 3 0 9.10 -999 ? O ACT B 141 >ALA~B 134 30.98 47.62 32.71 29.59 48.32 32.69 30.28 47.97 32.70 2 0 3.97 -999 ? CH3 ACT B 141 >GLN~B 135 28.60 42.92 33.98 27.78 41.23 32.87 28.19 42.08 33.42 2 0 6.19 -999 ? O ACT B 141 >ALA~B 136 34.50 43.92 34.39 35.31 43.82 33.09 34.90 43.87 33.74 2 0 8.53 -999 ? O ACT B 141 >MET?B 137 34.87 47.38 36.01 35.18 50.48 32.92 35.03 48.93 34.47 2 0 8.56 -999 ? CH3 ACT B 141 >GLN~B 138 30.43 46.18 38.10 30.10 48.25 38.45 30.26 47.21 38.28 2 0 -3.60 -999 ? O ACT B 141s >PRO~B 139 34.53 48.07 42.76 34.25 46.06 41.79 34.39 47.06 42.27 3 0 8.80 -999 ? O ACT B 141