REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 30-JUL-04 1U6L COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 AUTHOR T.MIN,H.MU,L.SHAPIRO,S.K.BURLEY,NEW YORK SGX RESEARCH CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 33 8 HET MSE A 54 8 HET MSE A 66 8 HET MSE A 109 8 HET MSE A 122 8 HET MSE A 132 8 HET MSE B 33 8 HET MSE B 54 8 HET MSE B 66 8 HET MSE B 109 8 HET MSE B 122 8 HET MSE B 132 8 >SER.A 2 53.19 23.10 32.47 51.08 23.25 33.52 52.14 23.17 33.00 2 0 1000.00 -999 ? >LEU.A 3 50.78 25.56 29.76 49.86 26.77 28.15 50.32 26.17 28.96 3 0 1000.00 -999 ? >GLN^A 4 53.62 20.64 27.80 55.33 19.55 27.20 54.48 20.10 27.50 2 0 1000.00 -999 ? >ILE^A 5 51.44 25.41 22.69 52.37 26.58 23.02 51.90 26.00 22.86 3 0 1000.00 -999 ? >VAL^A 6 52.93 21.58 20.36 53.66 19.66 20.93 53.30 20.62 20.65 3 0 1000.00 -999 ? >PRO^A 7 54.38 22.21 16.06 52.43 21.72 17.22 53.40 21.96 16.64 3 0 1000.00 -999 ? >TYR^A 8 48.54 16.70 15.77 47.97 13.99 15.42 48.26 15.34 15.60 3 0 1000.00 -999 ? >LEU^A 9 51.93 17.83 11.00 53.51 19.11 11.01 52.72 18.47 11.00 3 0 1000.00 -999 ? >ILE^A 10 47.23 16.09 9.13 45.92 15.52 9.65 46.58 15.81 9.39 3 0 1000.00 -999 ? >PHE^A 11 52.53 13.88 7.05 54.56 15.44 8.40 53.54 14.66 7.73 3 0 1000.00 -999 ? >ASN.A 12 47.96 12.57 2.23 46.23 11.62 1.47 47.09 12.09 1.85 2 0 1000.00 -999 ? >GLY.A 13 50.24 8.60 4.00 50.73 9.24 4.19 50.49 8.92 4.09 1 0 1000.00 -999 ? >ASN~A 14 54.53 10.28 3.09 53.85 12.19 2.80 54.19 11.24 2.94 2 0 1000.00 -999 ? >CYH~A 15 54.10 10.53 7.91 53.27 10.47 10.58 53.68 10.50 9.25 2 0 1000.00 -999 ? >ARG~A 16 57.34 3.83 8.59 55.62 1.91 10.43 56.48 2.87 9.51 2 0 1000.00 -999 ? >GLU~A 17 59.97 8.45 3.79 59.99 9.13 1.82 59.98 8.79 2.80 2 0 1000.00 -999 ? >ALA~A 18 58.54 12.39 7.09 57.34 13.17 7.07 57.94 12.78 7.08 2 0 1000.00 -999 ? >PHE~A 19 57.47 12.49 12.31 56.01 14.59 13.22 56.74 13.54 12.77 3 0 1000.00 -999 ? >SER~A 20 62.15 9.62 10.06 62.71 8.91 7.97 62.43 9.26 9.01 2 0 1000.00 -999 ? >CYH~A 21 63.80 12.48 8.20 63.88 14.26 6.08 63.84 13.37 7.14 2 0 1000.00 -999 ? >TYR~A 22 60.51 15.90 10.36 58.94 16.63 8.30 59.73 16.26 9.33 3 0 1000.00 -999 ? >HIS~A 23 64.79 10.64 14.64 65.70 10.00 16.43 65.25 10.32 15.53 3 0 1000.00 -999 ? >GLN~A 24 69.06 11.85 9.09 68.84 11.02 7.13 68.95 11.43 8.11 2 0 1000.00 -999 ? >HIS~A 25 67.69 15.87 8.36 68.23 14.85 6.61 67.96 15.36 7.48 3 0 1000.00 -999 ? >LEU~A 26 65.17 17.64 13.99 63.73 19.01 12.97 64.45 18.33 13.48 3 0 1000.00 -999 ? >GLY~A 27 67.98 15.04 16.35 67.14 15.20 16.18 67.56 15.12 16.26 1 0 1000.00 -999 ? >GLY.A 28 65.89 14.38 19.45 66.30 13.80 19.02 66.10 14.09 19.23 1 0 1000.00 -999 ? >THR^A 29 63.99 11.23 20.32 63.99 10.32 22.28 63.99 10.77 21.30 2 0 1000.00 -999 ? >LEU^A 30 61.63 9.05 17.05 60.36 8.58 15.39 60.99 8.81 16.22 3 0 1000.00 -999 ? >GLU^A 31 59.46 10.75 22.78 59.01 11.77 24.52 59.24 11.26 23.65 2 0 1000.00 -999 ? >ALA^A 32 56.29 7.26 19.16 55.02 7.84 19.68 55.65 7.55 19.42 2 0 1000.00 -999 ? >MET?A 33 55.76 5.78 15.73 56.41 6.99 13.01 56.09 6.38 14.37 2 0 1000.00 -999 ? >LEU^A 34 51.89 4.17 17.56 50.19 3.31 18.28 51.04 3.74 17.92 3 0 1000.00 -999 ? >PRO^A 35 52.51 1.01 13.02 51.03 2.46 13.74 51.77 1.73 13.38 3 0 1000.00 -999 ? >PHE.A 36 45.94 3.92 11.49 45.85 6.59 10.78 45.89 5.25 11.14 3 0 1000.00 -999 ? >GLY.A 37 47.31 -1.63 12.63 47.42 -1.13 13.24 47.36 -1.38 12.94 1 0 1000.00 -999 ? >ASP.A 38 50.47 -1.98 16.27 51.56 -3.07 14.83 51.02 -2.53 15.55 2 0 1000.00 -999 ? >SER.A 39 46.29 0.08 17.74 45.67 1.75 16.13 45.98 0.91 16.93 2 0 1000.00 -999 ? >PRO.A 40 43.05 1.93 20.26 43.32 0.28 18.71 43.19 1.10 19.48 3 0 1000.00 -999 ? >GLU.A 41 41.22 -0.24 13.74 39.29 -1.14 13.45 40.25 -0.69 13.60 2 0 1000.00 -999 ? >PRO.A 46 36.53 0.84 10.51 38.40 2.11 10.50 37.47 1.47 10.51 3 0 1000.00 -999 ? >ALA.A 47 39.76 0.74 6.76 40.43 1.91 5.99 40.10 1.32 6.37 2 0 1000.00 -999 ? >LYS.A 50 46.12 0.70 5.88 45.71 6.22 6.29 45.91 3.46 6.08 2 0 1000.00 -999 ? >ASP.A 51 49.45 -0.56 9.19 47.84 -1.81 9.58 48.65 -1.18 9.39 2 0 1000.00 -999 ? >LYS.A 52 49.94 4.21 8.02 51.51 4.42 3.56 50.72 4.32 5.79 2 0 1000.00 -999 ? >ILE^A 53 51.76 7.01 11.32 52.70 6.20 12.07 52.23 6.60 11.70 3 0 1000.00 -999 ? >MET?A 54 48.04 6.59 13.99 45.89 5.13 17.15 46.97 5.86 15.57 2 0 1000.00 -999 ? >HIS^A 55 50.33 9.66 18.20 51.30 10.75 19.69 50.81 10.20 18.95 3 0 1000.00 -999 ? >ALA^A 56 53.86 9.97 16.08 54.47 10.04 14.67 54.16 10.01 15.38 2 0 1000.00 -999 ? >ARG^A 57 55.19 12.56 22.26 54.64 15.56 22.75 54.92 14.06 22.50 2 0 1000.00 -999 ? >LEU^A 58 59.46 14.32 16.60 61.62 14.17 15.91 60.54 14.25 16.26 3 0 1000.00 -999 ? >VAL^A 59 60.71 15.36 21.03 60.04 15.19 23.10 60.37 15.28 22.06 3 0 1000.00 -999 ? >VAL^A 60 63.65 17.68 20.80 64.26 18.20 18.77 63.96 17.94 19.78 3 0 1000.00 -999 ? >GLY.A 61 64.97 19.08 23.89 64.26 18.79 23.63 64.61 18.94 23.76 1 0 1000.00 -999 ? >SER.A 62 61.88 20.64 25.28 62.18 22.98 25.54 62.03 21.81 25.41 2 0 1000.00 -999 ? >PHE^A 63 60.58 23.44 21.49 61.19 25.96 22.61 60.88 24.70 22.05 3 0 1000.00 -999 ? >ALA^A 64 57.75 18.51 20.26 56.91 17.66 21.26 57.33 18.08 20.76 2 0 1000.00 -999 ? >LEU^A 65 57.19 17.64 15.57 58.09 19.23 14.40 57.64 18.43 14.99 3 0 1000.00 -999 ? >MET?A 66 53.31 15.46 16.75 51.36 15.47 20.52 52.34 15.46 18.63 2 0 1000.00 -999 ? >ALA^A 67 51.78 13.98 13.60 52.86 13.99 12.52 52.32 13.99 13.06 2 0 1000.00 -999 ? >SER^A 68 49.28 11.48 12.14 47.22 10.69 12.65 48.25 11.09 12.40 2 0 1000.00 -999 ? >ASP^A 69 48.97 8.50 8.16 50.88 8.57 7.15 49.93 8.53 7.65 2 0 1000.00 -999 ? >ASN.A 70 44.77 11.98 6.45 42.72 12.07 6.14 43.75 12.03 6.30 2 0 1000.00 -999 ? >HIS.A 71 41.28 9.15 10.64 41.57 9.39 12.70 41.42 9.27 11.67 3 0 1000.00 -999 ? >PRO.A 72 41.24 5.47 5.44 41.19 7.63 5.59 41.22 6.55 5.52 3 0 1000.00 -999 ? >ALA.A 73 37.28 8.78 6.02 36.54 8.37 7.28 36.91 8.57 6.65 2 0 1000.00 -999 ? >TYR.A 74 37.77 12.84 8.24 36.23 12.34 10.45 37.00 12.59 9.34 3 0 1000.00 -999 ? >PRO.A 75 37.24 15.70 3.29 38.78 14.09 3.20 38.01 14.90 3.25 3 0 1000.00 -999 ? >TYR.A 76 45.32 14.97 2.80 47.77 16.14 3.73 46.54 15.56 3.26 3 0 1000.00 -999 ? >GLU.A 77 43.73 21.08 1.25 45.65 21.92 1.49 44.69 21.50 1.37 2 0 1000.00 -999 ? >GLY.A 78 47.80 19.37 2.68 47.16 19.79 3.01 47.48 19.58 2.84 1 0 1000.00 -999 ? >ILE.A 79 50.44 21.50 6.04 51.13 20.88 6.63 50.78 21.19 6.33 3 0 1000.00 -999 ? >LYS.A 80 48.22 25.44 4.79 47.27 24.43 -0.52 47.74 24.94 2.13 2 0 1000.00 -999 ? >GLY.A 81 47.65 28.15 7.28 48.26 27.71 7.33 47.95 27.93 7.31 1 0 1000.00 -999 ? >CYH^A 82 50.95 27.94 9.10 50.12 26.30 11.31 50.54 27.12 10.20 2 0 1000.00 -999 ? >SER^A 83 54.63 26.86 9.14 55.28 28.82 7.96 54.95 27.84 8.55 2 0 1000.00 -999 ? >ILE^A 84 57.33 23.87 11.76 56.37 23.76 12.38 56.85 23.81 12.07 3 0 1000.00 -999 ? >SER^A 85 59.57 27.89 12.33 60.44 29.69 13.46 60.01 28.79 12.89 2 0 1000.00 -999 ? >LEU^A 86 63.78 25.58 12.72 63.18 23.64 12.45 63.48 24.61 12.58 3 0 1000.00 -999 ? >ASN^A 87 64.51 30.07 16.68 62.56 30.77 16.10 63.53 30.42 16.39 2 0 1000.00 -999 ? >VAL.A 88 68.66 27.80 15.49 69.56 26.95 13.73 69.11 27.38 14.61 3 0 1000.00 -999 ? >SER~A 90 74.34 29.55 14.21 75.01 27.17 14.01 74.68 28.36 14.11 2 0 1000.00 -999 ? >LYS~A 91 74.53 30.16 10.43 76.88 35.34 8.14 75.70 32.75 9.28 2 0 1000.00 -999 ? >ALA~A 92 76.03 26.76 9.89 77.22 26.10 10.52 76.62 26.43 10.21 2 0 1000.00 -999 ? >ALA~A 94 70.55 27.21 9.66 70.38 28.62 9.63 70.47 27.91 9.65 2 0 1000.00 -999 ? >GLU~A 95 73.66 26.78 4.42 75.51 27.55 3.82 74.58 27.17 4.12 2 0 1000.00 -999 ? >ARG~A 96 73.64 20.29 10.04 71.19 19.68 11.77 72.41 19.98 10.90 2 0 1000.00 -999 ? >LEU~A 97 68.07 23.03 9.36 67.97 22.21 11.37 68.02 22.62 10.36 3 0 1000.00 -999 ? >PHE~A 98 67.36 26.45 3.75 65.94 27.55 1.58 66.65 27.00 2.67 3 0 1000.00 -999 ? >ASN~A 99 71.00 22.18 2.78 71.61 24.02 1.97 71.31 23.10 2.37 2 0 1000.00 -999 ? >ALA~A 100 68.39 18.99 4.60 68.75 18.43 6.00 68.57 18.71 5.30 2 0 1000.00 -999 ? >LEU~A 101 63.96 20.20 5.90 64.35 19.45 7.91 64.15 19.82 6.90 3 0 1000.00 -999 ? >ALA~A 102 64.36 21.56 1.51 65.06 22.90 1.26 64.71 22.23 1.38 2 0 1000.00 -999 ? >GLU~A 103 68.34 18.62 -0.51 69.79 17.72 0.70 69.07 18.17 0.09 2 0 1000.00 -999 ? >GLY.A 104 63.12 17.47 -2.84 63.05 18.22 -2.63 63.08 17.84 -2.73 1 0 1000.00 -999 ? >GLY.A 105 60.69 20.19 -2.00 61.36 20.43 -2.50 61.02 20.31 -2.25 1 0 1000.00 -999 ? >SER^A 106 60.59 23.79 -2.98 58.49 25.00 -3.03 59.54 24.39 -3.00 2 0 1000.00 -999 ? >VAL^A 107 61.88 27.19 -1.75 63.98 27.61 -1.69 62.93 27.40 -1.72 3 0 1000.00 -999 ? >GLN^A 108 57.26 29.54 -0.67 57.50 27.43 -0.51 57.38 28.49 -0.59 2 0 1000.00 -999 ? >MET?A 109 62.28 32.46 0.18 60.97 35.60 2.71 61.63 34.03 1.45 2 0 1000.00 -999 ? >PRO^A 110 65.57 32.78 -2.50 65.27 31.92 -0.41 65.42 32.35 -1.45 3 0 1000.00 -999 ? >LEU^A 111 69.00 30.12 3.05 70.03 30.10 5.06 69.52 30.11 4.05 3 0 1000.00 -999 ? >GLY^A 112 70.01 34.55 3.65 69.28 34.57 4.10 69.64 34.56 3.88 1 0 1000.00 -999 ? >PRO^A 113 71.90 38.39 4.63 70.16 37.20 5.24 71.03 37.80 4.93 3 0 1000.00 -999 ? >THR^A 114 66.97 39.96 6.08 65.55 38.46 6.91 66.26 39.21 6.49 2 0 1000.00 -999 ? >PHE.A 115 64.12 43.84 8.21 61.35 43.37 8.49 62.73 43.60 8.35 3 0 1000.00 -999 ? >TRP.A 116 63.84 38.06 11.27 62.25 38.41 7.73 63.05 38.24 9.50 3 0 1000.00 -999 ? >ALA^A 117 67.81 37.89 10.97 67.03 36.59 10.99 67.42 37.24 10.98 2 0 1000.00 -999 ? >ALA^A 118 71.29 36.82 10.10 72.34 36.31 11.07 71.82 36.56 10.59 2 0 1000.00 -999 ? >SER^A 119 69.92 33.89 8.01 72.17 33.09 8.16 71.04 33.49 8.08 2 0 1000.00 -999 ? >PHE^A 120 63.96 34.16 7.56 61.15 33.46 7.43 62.56 33.81 7.50 3 0 1000.00 -999 ? >GLY^A 121 64.38 31.07 4.74 64.02 30.99 5.50 64.20 31.03 5.12 1 0 1000.00 -999 ? >MET?A 122 61.06 29.57 3.90 58.34 32.88 4.40 59.70 31.22 4.15 2 0 1000.00 -999 ? >PHE^A 123 62.32 24.98 3.09 63.37 23.82 5.44 62.84 24.40 4.26 3 0 1000.00 -999 ? >THR^A 124 58.11 23.34 1.84 56.14 23.50 1.11 57.12 23.42 1.48 2 0 1000.00 -999 ? >ASP.A 125 60.04 19.17 3.56 58.47 18.52 4.89 59.26 18.85 4.23 2 0 1000.00 -999 ? >ARG.A 126 61.70 14.28 0.00 63.28 11.91 1.31 62.49 13.10 0.66 2 0 1000.00 -999 ? >PHE.A 127 57.79 14.28 3.73 60.32 12.94 3.67 59.06 13.61 3.70 3 0 1000.00 -999 ? >GLY.A 128 54.44 18.97 2.07 54.94 18.93 2.63 54.69 18.95 2.35 1 0 1000.00 -999 ? >VAL.A 129 55.48 20.84 5.27 55.71 19.92 7.25 55.59 20.38 6.26 3 0 1000.00 -999 ? >ALA^A 130 56.27 24.58 5.18 55.34 25.59 4.95 55.80 25.08 5.06 2 0 1000.00 -999 ? >TRP^A 131 59.82 22.15 6.49 59.98 20.85 10.19 59.90 21.50 8.34 3 0 1000.00 -999 ? >MET?A 132 61.11 28.53 8.39 58.26 31.51 9.20 59.68 30.02 8.79 2 0 1000.00 -999 ? >VAL^A 133 64.68 28.36 9.28 66.21 27.16 8.69 65.44 27.76 8.98 3 0 1000.00 -999 ? >ASN^A 134 64.62 31.95 11.77 64.75 33.94 12.41 64.69 32.94 12.09 2 0 1000.00 -999 ? >CYH^A 135 69.02 32.43 12.82 71.68 32.10 13.31 70.35 32.27 13.07 2 0 1000.00 -999 ? >GLU.A 136 66.99 36.68 15.23 65.96 37.44 16.89 66.48 37.06 16.06 2 0 1000.00 -999 ? >ASP.A 138 76.73 34.85 15.22 76.87 33.87 17.07 76.80 34.36 16.14 2 0 1000.00 -999 ? >SER.B 2 68.67 25.75 22.06 70.52 27.39 22.10 69.59 26.57 22.08 2 0 1000.00 -999 ? >LEU.B 3 66.86 23.47 18.40 65.75 22.86 16.59 66.30 23.17 17.50 3 0 1000.00 -999 ? >GLN^B 4 64.30 28.47 20.28 63.93 28.29 22.36 64.11 28.38 21.32 2 0 1000.00 -999 ? >ILE^B 5 59.81 23.43 17.36 60.19 22.63 16.97 60.00 23.03 17.16 3 0 1000.00 -999 ? >VAL^B 6 57.60 27.59 16.95 58.13 29.48 17.97 57.87 28.53 17.46 3 0 1000.00 -999 ? >PRO^B 7 53.33 27.00 16.95 54.91 27.38 15.42 54.12 27.19 16.19 3 0 1000.00 -999 ? >TYR^B 8 55.05 32.43 11.44 55.19 35.24 10.99 55.12 33.83 11.21 3 0 1000.00 -999 ? >LEU^B 9 49.20 31.24 13.08 48.47 29.52 14.17 48.83 30.38 13.63 3 0 1000.00 -999 ? >ILE^B 10 49.52 33.13 7.52 50.28 33.25 6.48 49.90 33.19 7.00 3 0 1000.00 -999 ? >PHE^B 11 45.51 35.01 11.89 45.51 33.34 14.25 45.51 34.17 13.07 3 0 1000.00 -999 ? >ASN.B 12 42.71 36.27 5.91 42.51 37.30 4.06 42.61 36.78 4.98 2 0 1000.00 -999 ? >GLY.B 13 43.48 40.41 8.41 43.51 39.77 8.93 43.49 40.09 8.67 1 0 1000.00 -999 ? >ASN~B 14 41.13 38.60 12.10 41.18 36.58 11.52 41.15 37.59 11.81 2 0 1000.00 -999 ? >CYH~B 15 45.79 38.49 13.49 48.50 38.35 13.69 47.15 38.42 13.59 2 0 1000.00 -999 ? >ARG~B 16 44.86 44.87 17.04 47.03 46.64 16.06 45.95 45.76 16.55 2 0 1000.00 -999 ? >GLU~B 17 39.48 40.58 17.42 37.61 40.11 16.44 38.55 40.34 16.93 2 0 1000.00 -999 ? >ALA~B 18 43.15 36.55 17.61 43.55 35.70 16.48 43.35 36.13 17.04 2 0 1000.00 -999 ? >PHE~B 19 48.71 36.32 18.36 50.39 34.20 17.41 49.55 35.26 17.89 3 0 1000.00 -999 ? >SER~B 20 44.66 39.28 21.72 44.67 41.43 20.96 44.67 40.35 21.34 2 0 1000.00 -999 ? >CYH~B 21 42.13 36.65 22.46 40.54 34.56 21.69 41.34 35.60 22.08 2 0 1000.00 -999 ? >TYR~B 22 45.39 33.29 20.33 44.20 32.21 18.06 44.79 32.75 19.19 3 0 1000.00 -999 ? >HIS~B 23 47.81 38.54 25.81 48.97 39.40 27.33 48.39 38.97 26.57 3 0 1000.00 -999 ? >GLN~B 24 41.87 37.65 28.02 39.96 38.25 27.41 40.91 37.95 27.71 2 0 1000.00 -999 ? >HIS~B 25 40.84 32.98 26.33 39.09 34.15 26.22 39.96 33.57 26.27 3 0 1000.00 -999 ? >LEU~B 26 47.10 31.13 26.17 46.53 30.21 24.30 46.81 30.67 25.24 3 0 1000.00 -999 ? >GLY~B 27 47.88 34.10 29.49 48.09 33.83 28.78 47.99 33.97 29.13 1 0 1000.00 -999 ? >GLY.B 28 51.63 34.74 29.05 51.06 35.24 29.05 51.35 34.99 29.05 1 0 1000.00 -999 ? >THR^B 29 53.40 37.72 27.34 55.15 38.65 28.11 54.27 38.18 27.73 2 0 1000.00 -999 ? >LEU^B 30 51.40 39.97 23.82 50.15 40.60 22.30 50.78 40.28 23.06 3 0 1000.00 -999 ? >GLU^B 31 57.29 38.55 23.99 59.12 37.34 24.22 58.21 37.95 24.11 2 0 1000.00 -999 ? >ALA^B 32 55.84 41.84 19.31 56.33 40.65 18.51 56.09 41.24 18.91 2 0 1000.00 -999 ? >MET?B 33 52.60 43.14 17.78 49.31 42.26 17.44 50.95 42.70 17.61 2 0 1000.00 -999 ? >LEU^B 34 55.68 44.70 14.54 57.05 46.31 14.28 56.36 45.50 14.41 3 0 1000.00 -999 ? >PRO^B 35 51.48 48.20 13.53 52.15 46.27 12.87 51.81 47.24 13.20 3 0 1000.00 -999 ? >PHE.B 36 51.96 45.33 7.17 51.81 42.63 6.81 51.88 43.98 6.99 3 0 1000.00 -999 ? >GLY.B 37 52.33 50.78 9.15 52.89 50.31 9.45 52.61 50.55 9.30 1 0 1000.00 -999 ? >ASP.B 38 54.91 51.04 13.18 52.89 51.70 13.62 53.90 51.37 13.40 2 0 1000.00 -999 ? >SER.B 39 57.22 48.38 9.71 56.55 48.19 7.35 56.89 48.28 8.53 2 0 1000.00 -999 ? >PRO.B 40 61.37 46.98 9.37 60.16 48.69 8.54 60.77 47.83 8.96 3 0 1000.00 -999 ? >GLU.B 41 57.72 45.87 5.36 56.55 44.96 3.84 57.13 45.41 4.60 2 0 1000.00 -999 ? >PRO.B 46 55.12 46.69 0.41 53.92 48.57 0.37 54.52 47.63 0.39 3 0 1000.00 -999 ? >ALA.B 47 49.61 48.01 -0.09 49.30 46.55 -0.05 49.46 47.28 -0.07 2 0 1000.00 -999 ? >LYS.B 50 46.16 47.53 5.20 44.80 43.25 5.20 45.48 45.39 5.20 2 0 1000.00 -999 ? >ASP.B 51 48.14 49.78 9.02 49.32 50.66 7.68 48.73 50.22 8.35 2 0 1000.00 -999 ? >LYS.B 52 47.52 44.97 9.94 42.48 44.24 9.38 45.00 44.60 9.66 2 0 1000.00 -999 ? >ILE^B 53 49.36 41.63 12.68 49.51 42.37 13.90 49.44 42.00 13.29 3 0 1000.00 -999 ? >MET?B 54 53.30 42.28 10.13 56.99 43.85 9.40 55.15 43.06 9.76 2 0 1000.00 -999 ? >HIS^B 55 56.73 39.21 13.85 57.58 37.83 15.18 57.16 38.52 14.52 3 0 1000.00 -999 ? >ALA^B 56 53.17 38.99 16.33 51.71 38.96 16.42 52.44 38.98 16.37 2 0 1000.00 -999 ? >ARG^B 57 58.35 37.60 19.35 59.49 34.85 20.09 58.92 36.22 19.72 2 0 1000.00 -999 ? >LEU^B 58 51.70 34.85 21.78 50.33 34.76 23.59 51.01 34.81 22.69 3 0 1000.00 -999 ? >VAL^B 59 55.24 33.64 24.62 57.39 34.08 24.62 56.32 33.86 24.62 3 0 1000.00 -999 ? >VAL^B 60 53.80 31.41 27.34 51.78 30.99 27.17 52.79 31.20 27.25 3 0 1000.00 -999 ? >GLY.B 61 56.38 29.81 29.58 56.45 30.18 28.82 56.42 30.00 29.20 1 0 1000.00 -999 ? >SER.B 62 58.98 28.24 27.34 58.93 25.91 27.66 58.96 27.08 27.50 2 0 1000.00 -999 ? >PHE^B 63 55.72 25.72 24.80 56.66 23.10 25.46 56.19 24.41 25.13 3 0 1000.00 -999 ? >ALA^B 64 55.47 30.45 21.72 56.63 31.27 21.37 56.05 30.86 21.54 2 0 1000.00 -999 ? >LEU^B 65 51.64 31.29 19.16 50.44 29.54 19.23 51.04 30.41 19.19 3 0 1000.00 -999 ? >MET?B 66 53.83 33.52 15.98 58.03 33.61 15.77 55.93 33.57 15.87 2 0 1000.00 -999 ? >ALA^B 67 51.78 35.22 13.36 50.35 34.94 13.77 51.06 35.08 13.57 2 0 1000.00 -999 ? >SER^B 68 51.00 37.94 10.86 52.67 36.98 9.35 51.84 37.46 10.11 2 0 1000.00 -999 ? >ASP^B 69 47.32 40.09 8.46 46.31 40.26 10.32 46.81 40.17 9.39 2 0 1000.00 -999 ? >ASN.B 70 48.38 36.55 4.11 47.20 37.13 2.43 47.79 36.84 3.27 2 0 1000.00 -999 ? >HIS.B 71 53.06 40.18 2.34 54.82 40.77 3.33 53.94 40.47 2.84 3 0 1000.00 -999 ? >PRO.B 72 47.95 43.15 0.99 48.27 41.01 0.44 48.11 42.08 0.72 3 0 1000.00 -999 ? >ALA.B 73 49.39 39.94 -3.24 50.88 40.08 -3.64 50.14 40.01 -3.44 2 0 1000.00 -999 ? >TYR.B 74 52.06 36.02 -1.48 54.79 36.50 -2.02 53.43 36.26 -1.75 3 0 1000.00 -999 ? >PRO.B 75 47.00 33.70 -4.42 46.97 34.57 -2.38 46.98 34.14 -3.40 3 0 1000.00 -999 ? >TYR.B 76 44.22 33.63 3.42 43.86 32.83 5.96 44.04 33.23 4.69 3 0 1000.00 -999 ? >GLY.B 78 43.02 29.14 5.07 43.57 28.74 4.68 43.29 28.94 4.88 1 0 1000.00 -999 ? >ILE.B 79 45.09 27.79 9.28 45.23 28.58 9.81 45.16 28.19 9.55 3 0 1000.00 -999 ? >LYS.B 80 44.51 23.63 7.11 42.06 25.95 2.71 43.29 24.79 4.91 2 0 1000.00 -999 ? >GLY.B 81 46.66 20.60 7.58 46.76 21.15 8.11 46.71 20.88 7.84 1 0 1000.00 -999 ? >CYH^B 82 47.44 21.34 11.12 49.74 22.43 12.00 48.59 21.89 11.56 2 0 1000.00 -999 ? >SER^B 83 46.42 22.02 14.73 45.40 19.91 14.39 45.91 20.97 14.56 2 0 1000.00 -999 ? >ILE^B 84 47.86 24.89 18.17 49.11 25.33 17.75 48.49 25.11 17.96 3 0 1000.00 -999 ? >SER^B 85 47.87 20.97 20.47 48.72 19.13 21.59 48.29 20.05 21.03 2 0 1000.00 -999 ? >LEU^B 86 46.42 23.41 24.53 46.52 25.44 23.61 46.47 24.43 24.07 3 0 1000.00 -999 ? >ASN^B 87 49.76 19.08 26.70 49.91 18.41 24.75 49.83 18.75 25.72 2 0 1000.00 -999 ? >VAL^B 88 47.82 20.84 30.40 46.57 22.51 31.04 47.20 21.67 30.72 3 0 1000.00 -999 ? >ASP^B 89 48.28 20.03 35.03 50.39 20.07 34.69 49.33 20.05 34.86 2 0 1000.00 -999 ? >SER^B 90 43.91 19.79 34.85 42.42 20.96 36.41 43.16 20.37 35.63 2 0 1000.00 -999 ? >ALA~B 92 39.46 22.04 34.59 39.59 22.74 35.91 39.52 22.39 35.25 2 0 1000.00 -999 ? >ALA~B 94 41.08 21.76 29.61 40.92 20.37 29.57 41.00 21.06 29.59 2 0 1000.00 -999 ? >ARG~B 96 40.18 29.35 32.46 43.08 28.77 31.66 41.63 29.06 32.06 2 0 1000.00 -999 ? >LEU~B 97 41.89 25.89 27.22 43.64 26.69 27.90 42.77 26.29 27.56 3 0 1000.00 -999 ? >PHE~B 98 36.81 22.44 24.64 35.28 21.22 22.58 36.04 21.83 23.61 3 0 1000.00 -999 ? >ASN~B 99 34.72 26.69 27.65 33.32 25.09 28.00 34.02 25.89 27.82 2 0 1000.00 -999 ? >ALA~B 100 36.87 30.17 25.71 37.98 30.88 26.42 37.43 30.52 26.07 2 0 1000.00 -999 ? >LEU~B 101 40.01 28.58 22.51 41.97 29.20 23.11 40.99 28.89 22.81 3 0 1000.00 -999 ? >ALA~B 102 35.81 27.55 21.01 35.33 26.12 21.32 35.57 26.84 21.17 2 0 1000.00 -999 ? >GLY.B 104 32.02 31.27 18.17 32.43 30.62 18.39 32.23 30.95 18.28 1 0 1000.00 -999 ? >GLY.B 105 34.04 28.43 16.75 33.25 28.29 16.85 33.64 28.36 16.80 1 0 1000.00 -999 ? >SER^B 106 33.24 24.99 15.46 33.45 23.99 13.32 33.35 24.49 14.39 2 0 1000.00 -999 ? >VAL^B 107 33.70 21.69 17.23 33.05 21.01 19.12 33.38 21.35 18.17 3 0 1000.00 -999 ? >GLN^B 108 36.07 19.58 13.68 37.12 21.44 13.97 36.60 20.51 13.83 2 0 1000.00 -999 ? >MET?B 109 35.40 16.36 18.83 38.16 13.42 19.33 36.78 14.89 19.08 2 0 1000.00 -999 ? >PRO^B 110 31.55 16.95 20.82 33.69 17.18 21.31 32.62 17.06 21.06 3 0 1000.00 -999 ? >LEU^B 111 35.58 18.85 26.04 37.23 18.81 27.61 36.40 18.83 26.82 3 0 1000.00 -999 ? >GLY^B 112 35.53 14.14 26.84 36.26 14.24 26.52 35.89 14.19 26.68 1 0 1000.00 -999 ? >PRO^B 113 35.97 10.86 29.66 37.02 11.52 27.74 36.49 11.19 28.70 3 0 1000.00 -999 ? >THR^B 114 39.22 8.84 25.09 40.28 10.47 24.10 39.75 9.66 24.60 2 0 1000.00 -999 ? >PHE^B 115 42.51 5.05 23.41 43.49 5.44 20.85 43.00 5.25 22.13 3 0 1000.00 -999 ? >TRP^B 116 44.95 11.33 23.58 42.32 10.04 20.93 43.64 10.69 22.26 3 0 1000.00 -999 ? >ALA^B 117 43.35 11.32 27.67 43.40 12.57 26.76 43.38 11.94 27.22 2 0 1000.00 -999 ? >ALA^B 118 41.33 12.23 30.71 41.90 12.93 31.87 41.61 12.58 31.29 2 0 1000.00 -999 ? >PHE^B 120 41.48 14.70 23.19 42.56 15.19 20.66 42.02 14.95 21.93 3 0 1000.00 -999 ? >GLY^B 121 38.72 17.97 22.36 39.54 17.98 22.21 39.13 17.98 22.29 1 0 1000.00 -999 ? >MET?B 122 39.22 19.25 18.83 40.68 16.35 16.31 39.95 17.80 17.57 2 0 1000.00 -999 ? >PHE^B 123 38.12 23.98 19.65 39.87 25.30 21.46 38.99 24.64 20.55 3 0 1000.00 -999 ? >THR^B 124 38.48 25.60 15.39 38.42 25.29 13.29 38.45 25.44 14.34 2 0 1000.00 -999 ? >ASP^B 125 39.43 29.75 17.58 41.12 30.14 16.40 40.27 29.94 16.99 2 0 1000.00 -999 ? >ARG^B 126 36.19 35.43 17.02 36.21 35.24 20.08 36.20 35.34 18.55 2 0 1000.00 -999 ? >PHE^B 127 40.21 34.46 15.77 39.44 35.81 18.13 39.83 35.13 16.95 3 0 1000.00 -999 ? >GLY^B 128 40.18 29.86 11.77 40.50 29.84 12.48 40.34 29.85 12.13 1 0 1000.00 -999 ? >VAL^B 129 42.77 28.10 13.92 44.54 28.96 15.02 43.66 28.53 14.47 3 0 1000.00 -999 ? >ALA^B 130 42.33 24.38 14.72 42.59 23.26 13.76 42.46 23.82 14.24 2 0 1000.00 -999 ? >TRP^B 131 42.26 26.96 18.58 45.81 28.12 19.80 44.03 27.54 19.19 3 0 1000.00 -999 ? >MET?B 132 43.42 20.50 20.29 45.11 17.29 18.08 44.26 18.90 19.18 2 0 1000.00 -999 ? >VAL^B 133 43.02 20.48 24.04 41.97 21.89 25.18 42.50 21.19 24.61 3 0 1000.00 -999 ? >ASN^B 134 45.78 17.00 25.19 45.98 14.85 25.31 45.88 15.93 25.25 2 0 1000.00 -999 ? >CYH^B 135 44.85 16.61 29.62 44.00 16.85 32.03 44.43 16.73 30.82 2 0 1000.00 -999 ?