REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-OCT-08 3ERM COMPND UNCHARACTERIZED CONSERVED PROTEIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SYRINGAE PV. TOMATO; SOURCE 3 ORGANISM_TAXID: 323; SOURCE 4 STRAIN: STR. DC3000; SOURCE 5 GENE: PSEUDOMONAS SYRINGAE PV. TOMATO, PSPTO1197, PSPTO_1197; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR K.TAN,M.ZHOU,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 29 8 HET MSE A 59 8 HET MSE B 29 8 HET MSE B 59 8 HET MSE C 29 13 HET MSE C 59 8 HET MSE D 29 8 HET MSE D 59 8 HET MSE E 29 8 HET MSE E 59 8 HET SO4 B 89 5 SITE 1 AC1 2 PRO B 45 GLY B 46 >VAL~A 18 76.55 44.62 36.67 77.63 46.47 37.36 77.09 45.54 37.02 3 0 37.50 -999 ? O4 SO4 B 89 >ASP~A 19 79.34 41.66 39.32 81.05 42.27 38.30 80.19 41.97 38.81 2 0 34.21 -999 ? O4 SO4 B 89 >ARG~A 20 72.34 39.54 41.75 71.21 38.62 44.46 71.77 39.08 43.11 2 0 37.27 -999 ? O4 SO4 B 89 >LYS~A 21 73.70 39.96 36.55 72.63 43.49 32.11 73.17 41.72 34.33 2 0 35.67 -999 ? O4 SO4 B 89 >LEU~A 22 78.18 38.31 35.78 80.11 37.72 35.01 79.14 38.02 35.39 3 0 29.65 -999 ? O4 SO4 B 89 >ALA~A 23 75.91 35.94 38.99 75.80 36.58 40.37 75.85 36.26 39.68 2 0 31.77 -999 ? O4 SO4 B 89 >ASP~A 24 71.25 36.52 37.65 70.89 37.73 39.38 71.07 37.13 38.52 2 0 34.18 -999 ? O4 SO4 B 89 >ALA~A 25 73.48 34.29 34.42 74.19 35.13 33.38 73.83 34.71 33.90 2 0 28.18 -999 ? O4 SO4 B 89 >HIS~A 26 77.98 30.73 36.92 78.91 28.96 37.58 78.44 29.85 37.25 3 0 24.00 -999 ? O4 SO4 B 89 >ASP~A 27 72.49 31.10 39.04 73.69 31.57 40.75 73.09 31.33 39.90 2 0 29.16 -999 ? O4 SO4 B 89 >GLN~A 28 69.38 32.09 35.06 69.21 34.04 34.15 69.29 33.06 34.61 2 0 30.18 -999 ? O4 SO4 B 89 >MET?A 29 73.73 28.26 33.16 76.64 26.33 33.24 75.19 27.30 33.20 2 0 20.09 -999 ? O4 SO4 B 89 >LEU~A 30 74.27 25.95 37.37 76.27 26.32 38.09 75.27 26.14 37.73 3 0 23.08 -999 ? O4 SO4 B 89 >GLU~A 31 67.65 25.83 36.74 66.12 27.37 36.64 66.88 26.60 36.69 2 0 28.91 -999 ? O4 SO4 B 89 >LEU~A 32 70.41 25.60 31.40 69.86 25.44 29.24 70.14 25.52 30.32 3 0 22.55 -999 ? O4 SO4 B 89 >ALA~A 33 72.89 22.21 32.46 74.33 22.49 32.95 73.61 22.35 32.71 2 0 18.81 -999 ? O4 SO4 B 89 >GLU~A 34 70.42 19.83 37.58 70.07 20.62 39.47 70.25 20.22 38.52 2 0 24.57 -999 ? O4 SO4 B 89 >LEU~A 35 66.79 21.13 33.22 65.43 22.08 34.72 66.11 21.61 33.97 3 0 25.07 -999 ? O4 SO4 B 89 >LEU~A 36 70.64 19.86 29.56 70.22 21.28 27.95 70.43 20.57 28.75 3 0 19.23 -999 ? O4 SO4 B 89 >THR~A 37 71.46 16.29 32.00 73.03 16.21 33.44 72.25 16.25 32.72 2 0 17.40 -999 ? O4 SO4 B 89 >ASP~A 38 67.32 15.58 34.32 65.75 14.19 34.70 66.53 14.89 34.51 2 0 23.86 -999 ? O4 SO4 B 89 >VAL~A 39 66.37 14.97 29.98 65.90 16.91 28.97 66.13 15.94 29.48 3 0 21.85 -999 ? O4 SO4 B 89 >LEU~A 40 70.71 13.98 28.04 71.21 15.29 26.37 70.96 14.63 27.20 3 0 16.47 -999 ? O4 SO4 B 89 >ILE~A 41 70.43 10.30 32.08 70.86 10.60 33.33 70.65 10.45 32.71 3 0 18.53 -999 ? O4 SO4 B 89 >LYS~A 42 66.02 9.86 30.51 63.04 13.17 34.99 64.53 11.52 32.75 2 0 26.33 -999 ? O4 SO4 B 89 >ASN~A 43 65.41 11.20 26.13 63.59 11.78 27.05 64.50 11.49 26.59 2 0 23.47 -999 ? O4 SO4 B 89 >VAL~A 44 69.16 8.50 25.33 70.46 9.88 24.24 69.81 9.19 24.79 3 0 17.25 -999 ? O4 SO4 B 89 >PRO.A 45 67.41 4.53 24.97 69.27 5.42 25.97 68.34 4.98 25.47 3 0 19.79 -999 ? O4 SO4 B 89 >GLY.A 46 72.96 3.80 27.15 72.74 4.56 27.30 72.85 4.18 27.22 1 0 16.38 -999 ? O4 SO4 B 89 >LEU.A 47 73.50 8.64 27.22 74.46 10.55 26.72 73.98 9.59 26.97 3 0 13.43 -999 ? O4 SO4 B 89 >SER~A 48 76.25 7.56 30.84 78.55 8.21 30.55 77.40 7.89 30.69 2 0 11.29 -999 ? O4 SO4 B 89 >GLU~A 49 74.53 10.61 35.80 73.64 9.50 37.36 74.09 10.06 36.58 2 0 19.07 -999 ? O4 SO4 B 89 >LYS~A 50 79.11 11.56 33.22 83.79 8.65 33.70 81.45 10.11 33.46 2 0 10.68 -999 ? O3 SO4 B 89 >HIS~A 51 80.13 10.27 28.21 81.87 9.12 27.96 81.00 9.70 28.08 3 0 7.56 -999 ? O4 SO4 B 89 >ALA~A 52 75.29 13.62 29.75 74.06 12.96 30.35 74.68 13.29 30.05 2 0 14.40 -999 ? O4 SO4 B 89 >GLU~A 53 77.43 16.22 34.86 78.60 15.28 36.40 78.01 15.75 35.63 2 0 15.45 -999 ? O4 SO4 B 89 >ASP~A 54 80.70 15.95 29.78 82.06 15.25 31.26 81.38 15.60 30.52 2 0 9.50 -999 ? O4 SO4 B 89 >ALA~A 55 77.70 17.66 27.19 77.04 16.56 26.38 77.37 17.11 26.78 2 0 11.17 -999 ? O4 SO4 B 89 >SER~A 56 75.00 19.52 29.15 73.32 17.99 29.83 74.16 18.75 29.49 2 0 16.02 -999 ? O4 SO4 B 89 >ILE~A 57 78.72 21.49 31.66 79.46 21.66 33.01 79.09 21.57 32.34 3 0 15.10 -999 ? O4 SO4 B 89 >TYR~A 58 80.14 21.96 25.18 81.00 23.09 22.73 80.57 22.53 23.95 3 0 12.39 -999 ? O4 SO4 B 89 >MET?A 59 75.82 23.40 25.67 73.57 20.16 23.99 74.69 21.78 24.83 2 0 15.65 -999 ? O4 SO4 B 89 >ALA~A 60 74.70 25.44 28.70 74.52 24.95 30.14 74.61 25.20 29.42 2 0 19.08 -999 ? O4 SO4 B 89 >LYS~A 61 78.00 27.46 28.51 82.60 26.44 32.24 80.30 26.95 30.38 2 0 17.40 -999 ? O4 SO4 B 89 >ASN~A 62 77.93 27.23 23.86 79.94 26.98 24.38 78.94 27.11 24.12 2 0 16.65 -999 ? O4 SO4 B 89 >ARG~A 63 71.93 29.97 28.44 69.17 29.55 29.78 70.55 29.76 29.11 2 0 25.72 -999 ? O4 SO4 B 89 >ALA~A 64 73.26 31.48 22.86 73.84 32.91 23.08 73.55 32.20 22.97 2 0 24.77 -999 ? O4 SO4 B 89 >VAL~A 65 75.01 29.66 20.02 77.01 29.58 19.26 76.01 29.62 19.64 3 0 21.22 -999 ? O4 SO4 B 89 >PHE~A 66 74.20 24.68 21.62 76.50 23.06 21.40 75.35 23.87 21.51 3 0 16.78 -999 ? O4 SO4 B 89 >ALA~A 67 69.63 28.68 20.78 69.38 29.84 21.70 69.51 29.26 21.24 2 0 25.16 -999 ? O4 SO4 B 89 >ALA~A 68 70.53 30.16 17.38 71.72 31.08 17.07 71.13 30.62 17.22 2 0 25.37 -999 ? O4 SO4 B 89 >ALA~A 69 71.39 26.70 16.00 72.41 25.70 16.59 71.90 26.20 16.30 2 0 21.25 -999 ? O4 SO4 B 89 >PHE~A 70 68.43 23.52 19.00 69.67 21.16 19.81 69.05 22.34 19.40 3 0 21.11 -999 ? O4 SO4 B 89 >LYS~A 71 65.92 28.30 16.34 63.19 34.16 17.27 64.56 31.23 16.81 2 0 33.16 -999 ? O4 SO4 B 89 >ASN~A 72 66.69 29.66 12.11 67.66 31.03 13.46 67.18 30.34 12.79 2 0 29.02 -999 ? O4 SO4 B 89 >ASN~A 73 71.12 28.86 10.34 71.81 30.26 11.82 71.46 29.56 11.08 2 0 26.61 -999 ? O4 SO4 B 89 >ALA~A 74 72.10 24.63 12.22 72.04 23.29 11.49 72.07 23.96 11.85 2 0 22.38 -999 ? O4 SO4 B 89 >THR~A 75 75.13 26.46 10.81 74.58 27.22 8.89 74.85 26.84 9.85 2 0 24.66 -999 ? O4 SO4 B 89 >ALA~A 76 75.50 28.83 13.72 74.42 29.57 14.45 74.96 29.20 14.09 2 0 23.57 -999 ? O4 SO4 B 89 >LEU~A 77 76.89 24.48 15.48 75.30 23.50 16.54 76.10 23.99 16.01 3 0 17.97 -999 ? O4 SO4 B 89 >SER~A 78 80.21 26.92 13.28 80.60 26.49 11.01 80.40 26.70 12.15 2 0 20.41 -999 ? O4 SO4 B 89 >GLU~A 79 79.01 31.65 14.71 77.44 33.02 15.09 78.22 32.34 14.90 2 0 24.75 -999 ? O4 SO4 B 89 >LEU~A 80 81.06 26.15 18.79 79.25 25.75 19.81 80.16 25.95 19.30 3 0 16.24 -999 ? O4 SO4 B 89 >SER.A 81 85.49 27.72 18.65 86.17 28.40 20.88 85.83 28.06 19.76 2 0 16.57 -999 ? O1 SO4 B 89 >GLU.A 82 88.72 24.41 16.23 88.36 22.45 15.52 88.54 23.43 15.88 2 0 12.68 -999 ? O1 SO4 B 89 >PRO.A 83 87.83 20.71 20.49 87.88 22.85 21.22 87.86 21.78 20.85 3 0 9.86 -999 ? O1 SO4 B 89 >ALA.A 84 90.64 23.69 24.49 90.51 24.85 25.49 90.58 24.27 24.99 2 0 12.97 -999 ? O1 SO4 B 89 >ASP~B 19 54.34 15.17 -0.60 52.40 14.30 -0.57 53.37 14.74 -0.58 2 0 41.97 -999 ? O2 SO4 B 89 >ARG~B 20 59.53 17.98 -4.24 60.77 18.32 -7.05 60.15 18.15 -5.65 2 0 40.28 -999 ? O2 SO4 B 89 >LYS~B 21 57.39 19.53 1.54 51.48 20.27 0.19 54.44 19.90 0.86 2 0 43.29 -999 ? O2 SO4 B 89 >LEU~B 22 56.41 16.00 4.82 54.45 16.36 5.88 55.43 16.18 5.35 3 0 36.65 -999 ? O2 SO4 B 89 >ALA~B 23 60.83 15.31 3.19 61.05 14.77 1.79 60.94 15.04 2.49 2 0 33.62 -999 ? O2 SO4 B 89 >ASP~B 24 62.73 19.86 2.62 60.83 20.58 2.03 61.78 20.22 2.33 2 0 34.86 -999 ? O2 SO4 B 89 >ALA~B 25 61.26 18.90 7.14 59.94 18.31 7.59 60.60 18.60 7.37 2 0 32.05 -999 ? O4 SO4 B 89 >HIS~B 26 61.65 13.99 7.57 59.69 13.37 7.95 60.67 13.68 7.76 3 0 30.61 -999 ? O2 SO4 B 89 >ASP~B 27 66.24 17.77 4.48 65.85 16.39 2.92 66.05 17.08 3.70 2 0 29.50 -999 ? O2 SO4 B 89 >GLN~B 28 65.40 22.26 9.08 66.18 23.65 7.67 65.79 22.96 8.38 2 0 28.73 -999 ? O4 SO4 B 89 >MET?B 29 66.25 17.94 11.28 65.81 14.63 12.78 66.03 16.28 12.03 2 0 23.88 -999 ? O4 SO4 B 89 >LEU~B 30 68.78 14.57 8.76 67.56 12.75 8.81 68.17 13.66 8.78 3 0 23.69 -999 ? O2 SO4 B 89 >GLU~B 31 71.91 20.48 7.91 71.49 21.74 6.32 71.70 21.11 7.11 2 0 25.10 -999 ? O2 SO4 B 89 >LEU~B 32 69.93 20.47 13.07 69.80 21.33 15.07 69.87 20.90 14.07 3 0 21.54 -999 ? O4 SO4 B 89 >ALA~B 33 71.60 16.40 14.08 70.76 15.18 13.69 71.18 15.79 13.89 2 0 19.26 -999 ? O4 SO4 B 89 >GLU~B 34 75.93 15.15 10.01 76.14 15.65 7.97 76.03 15.40 8.99 2 0 18.80 -999 ? O2 SO4 B 89 >LEU~B 35 75.96 20.57 12.67 76.00 21.46 10.72 75.98 21.01 11.69 3 0 18.65 -999 ? O4 SO4 B 89 >LEU~B 36 74.00 18.24 16.84 73.31 19.51 18.39 73.66 18.88 17.62 3 0 16.15 -999 ? O4 SO4 B 89 >THR~B 37 76.99 15.04 16.49 76.46 13.16 15.56 76.73 14.10 16.02 2 0 13.12 -999 ? O2 SO4 B 89 >ASP~B 38 80.44 17.50 14.28 81.67 16.51 13.01 81.06 17.01 13.65 2 0 12.29 -999 ? O2 SO4 B 89 >VAL~B 39 80.44 19.40 18.11 78.80 20.93 18.17 79.62 20.17 18.14 3 0 12.37 -999 ? O4 SO4 B 89 >LEU~B 40 78.35 16.04 20.93 76.46 16.94 21.75 77.41 16.49 21.34 3 0 10.79 -999 ? O4 SO4 B 89 >ILE~B 41 82.31 13.66 18.11 82.40 12.53 17.17 82.35 13.09 17.64 3 0 7.26 -999 ? O2 SO4 B 89 >LYS~B 42 84.66 17.24 19.50 84.98 19.02 14.18 84.82 18.13 16.84 2 0 11.80 -999 ? O2 SO4 B 89 >ASN~B 43 83.02 19.75 22.95 83.74 21.17 21.55 83.38 20.47 22.25 2 0 10.08 -999 ? O4 SO4 B 89 >VAL~B 44 82.76 15.61 25.23 80.67 15.40 25.80 81.71 15.51 25.51 3 0 6.53 -999 ? O4 SO4 B 89 >PRO.B 45 86.68 15.37 27.17 85.34 14.04 25.93 86.01 14.70 26.55 3 0 -4.07 -999 ? O4 SO4 B 89s >GLY.B 46 85.18 9.76 25.82 84.75 10.24 25.38 84.96 10.00 25.60 1 0 -3.35 -999 ? O4 SO4 B 89s >LEU.B 47 80.95 11.38 23.94 78.82 11.79 23.69 79.88 11.58 23.82 3 0 6.95 -999 ? O4 SO4 B 89 >SER~B 48 81.17 7.54 21.44 79.22 6.19 21.58 80.20 6.86 21.51 2 0 9.46 -999 ? O2 SO4 B 89 >GLU~B 49 79.93 8.65 15.43 80.62 7.73 13.66 80.27 8.19 14.55 2 0 11.22 -999 ? O2 SO4 B 89 >LYS~B 50 76.93 6.44 18.35 73.63 3.06 20.64 75.28 4.75 19.49 2 0 15.91 -999 ? O2 SO4 B 89 >HIS~B 51 76.40 6.50 23.51 76.30 4.61 24.39 76.35 5.55 23.95 3 0 12.22 -999 ? O4 SO4 B 89 >ALA~B 52 76.66 11.49 20.15 78.00 11.96 19.56 77.33 11.73 19.86 2 0 9.78 -999 ? O4 SO4 B 89 >GLU~B 53 75.08 9.53 14.90 76.08 7.73 14.21 75.58 8.63 14.55 2 0 14.17 -999 ? O2 SO4 B 89 >ASP~B 54 71.69 8.21 20.42 72.01 6.32 19.49 71.85 7.27 19.95 2 0 16.35 -999 ? O2 SO4 B 89 >ALA~B 55 71.70 12.46 21.58 72.92 12.85 22.45 72.31 12.66 22.01 2 0 14.00 -999 ? O4 SO4 B 89 >SER~B 56 71.85 14.84 18.61 74.13 15.29 18.16 72.99 15.07 18.38 2 0 14.31 -999 ? O4 SO4 B 89 >ILE~B 57 68.87 11.68 16.32 68.58 10.73 15.30 68.73 11.20 15.81 3 0 19.79 -999 ? O4 SO4 B 89 >TYR~B 58 66.18 13.05 22.44 64.17 13.89 24.21 65.17 13.47 23.33 3 0 21.72 -999 ? O4 SO4 B 89 >MET?B 59 67.48 17.01 20.47 70.84 18.26 22.85 69.16 17.63 21.66 2 0 17.26 -999 ? O4 SO4 B 89 >ALA~B 60 67.24 17.91 16.77 68.17 17.39 15.66 67.70 17.65 16.22 2 0 21.09 -999 ? O4 SO4 B 89 >LYS~B 61 64.02 15.91 16.59 62.69 10.90 19.03 63.36 13.41 17.81 2 0 24.61 -999 ? O4 SO4 B 89 >ASN~B 62 63.00 17.52 20.84 61.92 15.71 21.13 62.46 16.61 20.99 2 0 25.35 -999 ? O4 SO4 B 89 >ARG~B 63 64.74 22.24 14.40 66.79 24.09 12.93 65.77 23.16 13.66 2 0 25.87 -999 ? O4 SO4 B 89 >ALA~B 64 61.68 23.91 19.05 60.30 24.13 18.45 60.99 24.02 18.75 2 0 29.72 -999 ? O4 SO4 B 89 >VAL~B 65 61.43 22.80 22.63 60.39 21.32 23.86 60.91 22.06 23.24 3 0 27.86 -999 ? O4 SO4 B 89 >PHE~B 66 66.35 20.61 23.01 66.38 18.09 24.28 66.36 19.35 23.65 3 0 21.80 -999 ? O4 SO4 B 89 >ALA~B 67 65.38 26.27 21.14 64.73 26.64 19.79 65.06 26.45 20.46 2 0 26.89 -999 ? O4 SO4 B 89 >ALA~B 68 62.95 27.65 23.68 61.47 27.28 23.85 62.21 27.46 23.76 2 0 29.69 -999 ? O4 SO4 B 89 >ALA~B 69 64.97 26.15 26.55 65.28 24.64 26.74 65.13 25.40 26.64 2 0 25.24 -999 ? O4 SO4 B 89 >PHE~B 70 69.73 25.81 24.13 71.09 23.35 24.32 70.41 24.58 24.23 3 0 20.78 -999 ? O4 SO4 B 89 >LYS~B 71 66.87 30.96 24.45 63.30 34.96 20.65 65.09 32.96 22.55 2 0 33.13 -999 ? O4 SO4 B 89 >ASN~B 72 63.80 32.81 27.49 62.57 32.01 25.92 63.19 32.41 26.71 2 0 31.62 -999 ? O4 SO4 B 89 >ASN~B 73 63.25 29.93 30.94 61.43 29.24 30.09 62.34 29.58 30.52 2 0 31.43 -999 ? O4 SO4 B 89 >ALA~B 74 65.21 25.85 30.97 66.20 25.48 32.06 65.71 25.67 31.51 2 0 26.08 -999 ? O4 SO4 B 89 >THR~B 75 61.74 24.97 32.21 61.12 26.53 33.49 61.43 25.75 32.85 2 0 31.16 -999 ? O4 SO4 B 89 >ALA~B 76 60.54 24.82 28.58 60.98 25.75 27.47 60.76 25.29 28.02 2 0 29.58 -999 ? O4 SO4 B 89 >LEU~B 77 63.48 20.94 29.34 65.43 21.27 28.38 64.45 21.11 28.86 3 0 24.74 -999 ? O4 SO4 B 89 >SER~B 78 58.95 20.38 30.66 58.72 22.15 32.29 58.83 21.26 31.47 2 0 31.12 -999 ? O4 SO4 B 89 >GLU~B 79 56.23 22.40 26.90 56.32 24.25 25.88 56.27 23.33 26.39 2 0 33.00 -999 ? O4 SO4 B 89 >LEU~B 80 60.75 16.89 26.75 62.41 17.63 25.57 61.58 17.26 26.16 3 0 25.93 -999 ? O4 SO4 B 89 >SER.B 81 56.94 14.19 26.27 56.44 13.84 23.90 56.69 14.01 25.09 2 0 30.46 -999 ? O4 SO4 B 89 >GLU.B 82 59.64 9.23 28.49 59.27 7.45 27.38 59.46 8.34 27.94 2 0 28.13 -999 ? O4 SO4 B 89 >ASP~C 19 80.07 21.71 1.96 78.95 20.61 0.51 79.51 21.16 1.24 2 0 25.23 -999 ? O2 SO4 B 89 >ARG~C 20 74.61 24.96 -2.14 72.40 24.08 -4.12 73.50 24.52 -3.13 2 0 33.09 -999 ? O2 SO4 B 89 >LYS~C 21 74.90 26.57 3.37 69.94 27.66 2.61 72.42 27.12 2.99 2 0 31.30 -999 ? O2 SO4 B 89 >LEU~C 22 79.36 26.23 5.27 79.54 24.50 6.55 79.45 25.37 5.91 3 0 23.33 -999 ? O2 SO4 B 89 >ALA~C 23 79.33 29.39 2.00 79.22 28.97 0.54 79.28 29.18 1.27 2 0 29.48 -999 ? O2 SO4 B 89 >ASP~C 24 74.79 31.05 2.23 74.74 29.41 0.83 74.76 30.23 1.53 2 0 31.11 -999 ? O2 SO4 B 89 >ALA~C 25 76.86 31.76 6.23 76.94 30.56 7.16 76.90 31.16 6.69 2 0 26.91 -999 ? O4 SO4 B 89 >HIS~C 26 82.87 32.67 4.90 84.71 33.63 4.58 83.79 33.15 4.74 3 0 28.25 -999 ? O1 SO4 B 89 >ASP~C 27 78.37 34.78 1.88 78.67 36.07 0.30 78.52 35.42 1.09 2 0 34.50 -999 ? O1 SO4 B 89 >GLN~C 28 74.28 36.36 6.07 73.31 35.24 4.57 73.79 35.80 5.32 2 0 33.16 -999 ? O4 SO4 B 89 >MET?C 29 79.50 37.22 7.91 82.33 34.70 9.73 80.92 35.96 8.82 2 0 26.94 -999 ? O1 SO4 B 89 >LEU~C 30 82.33 38.72 4.21 84.07 37.29 4.12 83.20 38.01 4.17 3 0 32.45 -999 ? O1 SO4 B 89 >GLU~C 31 77.46 40.13 2.45 75.65 39.35 1.70 76.56 39.74 2.07 2 0 36.98 -999 ? O1 SO4 B 89 >LEU~C 32 77.45 41.03 9.07 76.67 41.50 11.09 77.06 41.26 10.08 3 0 33.90 -999 ? O4 SO4 B 89 >ALA~C 33 81.54 42.79 8.94 82.70 41.81 8.72 82.12 42.30 8.83 2 0 33.45 -999 ? O1 SO4 B 89 >GLU~C 34 82.11 45.89 3.66 83.54 45.10 2.32 82.83 45.49 2.99 2 0 39.22 -999 ? O1 SO4 B 89 >LEU~C 35 77.09 46.59 6.75 75.90 46.54 4.92 76.49 46.56 5.84 3 0 40.38 -999 ? O1 SO4 B 89 >LEU~C 36 79.94 46.06 11.19 78.78 45.13 12.87 79.36 45.59 12.03 3 0 36.43 -999 ? O1 SO4 B 89 >THR~C 37 83.11 48.54 9.62 84.87 47.82 8.69 83.99 48.18 9.16 2 0 38.58 -999 ? O1 SO4 B 89 >ASP~C 38 80.67 51.26 6.45 79.67 53.08 5.94 80.17 52.17 6.20 2 0 45.25 -999 ? O1 SO4 B 89 >VAL~C 39 79.10 52.50 10.46 77.62 50.96 11.15 78.36 51.73 10.81 3 0 42.69 -999 ? O1 SO4 B 89 >LEU~C 40 82.65 50.97 13.40 81.43 49.74 14.74 82.04 50.36 14.07 3 0 39.78 -999 ? O1 SO4 B 89 >ILE~C 41 85.30 54.21 9.86 85.70 54.25 8.73 85.50 54.23 9.30 3 0 44.32 -999 ? O1 SO4 B 89 >LYS~C 42 81.61 56.90 10.48 77.63 56.58 6.42 79.62 56.74 8.45 2 0 48.70 -999 ? O1 SO4 B 89 >ASN~C 43 78.98 56.31 14.33 77.39 56.76 12.98 78.18 56.54 13.65 2 0 47.11 -999 ? O1 SO4 B 89 >VAL~C 44 83.28 56.71 16.34 83.64 55.00 17.61 83.46 55.85 16.98 3 0 44.39 -999 ? O1 SO4 B 89 >PRO.C 45 83.77 60.87 16.96 84.99 59.29 15.93 84.38 60.08 16.45 3 0 48.53 -999 ? O1 SO4 B 89 >GLY.C 46 89.20 58.93 15.37 88.61 58.43 15.30 88.91 58.68 15.34 1 0 47.33 -999 ? O1 SO4 B 89 >LEU.C 47 87.11 54.42 15.39 86.94 52.24 15.71 87.03 53.33 15.55 3 0 41.83 -999 ? O1 SO4 B 89 >SER~C 48 90.90 53.67 12.86 92.64 51.94 13.10 91.77 52.81 12.98 2 0 41.09 -999 ? O1 SO4 B 89 >GLU~C 49 90.01 50.72 7.43 91.11 50.74 5.60 90.56 50.73 6.51 2 0 42.32 -999 ? O1 SO4 B 89 >LYS~C 50 92.12 48.77 10.93 96.17 45.12 11.36 94.15 46.94 11.14 2 0 35.62 -999 ? O1 SO4 B 89 >HIS~C 51 92.09 49.72 16.19 93.94 49.77 17.17 93.01 49.75 16.68 3 0 38.26 -999 ? O1 SO4 B 89 >ALA~C 52 87.00 49.14 13.01 86.50 50.24 12.09 86.75 49.69 12.55 2 0 39.63 -999 ? O1 SO4 B 89 >GLU~C 53 89.29 45.53 9.12 90.72 46.34 7.81 90.01 45.94 8.46 2 0 37.39 -999 ? O1 SO4 B 89 >ASP~C 54 90.28 44.53 14.08 92.08 43.98 13.15 91.18 44.26 13.62 2 0 33.39 -999 ? O1 SO4 B 89 >ALA~C 55 86.19 44.74 15.73 85.79 46.08 16.39 85.99 45.41 16.06 2 0 34.65 -999 ? O1 SO4 B 89 >SER~C 56 83.63 44.02 13.09 83.11 46.23 12.22 83.37 45.13 12.65 2 0 36.16 -999 ? O1 SO4 B 89 >ILE~C 57 86.73 40.51 11.50 86.58 40.42 10.13 86.65 40.46 10.82 3 0 30.84 -999 ? O1 SO4 B 89 >TYR~C 58 85.87 39.82 17.92 85.35 38.30 20.16 85.61 39.06 19.03 3 0 27.34 -999 ? O1 SO4 B 89 >MET?C 59 81.72 40.53 16.23 80.78 44.46 17.61 81.25 42.49 16.92 2 0 33.70 -999 ? O1 SO4 B 89 >ALA~C 60 80.60 39.04 12.96 80.98 39.62 11.60 80.79 39.33 12.28 2 0 30.73 -999 ? O1 SO4 B 89 >LYS~C 61 82.43 35.75 13.74 88.48 36.22 13.75 85.46 35.99 13.74 2 0 25.73 -999 ? O1 SO4 B 89 >ASN~C 62 81.16 36.28 18.14 83.10 35.49 18.31 82.13 35.89 18.23 2 0 24.46 -999 ? O1 SO4 B 89 >ARG~C 63 76.10 36.59 11.88 74.26 38.21 9.98 75.18 37.40 10.93 2 0 32.31 -999 ? O4 SO4 B 89 >ALA~C 64 74.82 34.59 17.43 74.88 33.06 17.39 74.85 33.83 17.41 2 0 25.18 -999 ? O4 SO4 B 89 >VAL~C 65 76.30 35.71 20.77 77.91 35.07 22.06 77.10 35.39 21.42 3 0 25.59 -999 ? O4 SO4 B 89 >PHE~C 66 78.34 40.39 19.35 80.94 40.85 20.28 79.64 40.62 19.82 3 0 29.93 -999 ? O4 SO4 B 89 >ALA~C 67 72.56 39.13 18.51 72.05 38.12 17.45 72.30 38.63 17.98 2 0 30.81 -999 ? O4 SO4 B 89 >ALA~C 68 71.53 37.79 21.93 71.85 36.44 22.55 71.69 37.11 22.24 2 0 28.83 -999 ? O4 SO4 B 89 >ALA~C 69 73.51 40.43 23.83 74.93 40.81 23.56 74.22 40.62 23.70 2 0 31.32 -999 ? O4 SO4 B 89 >PHE~C 70 73.26 44.19 20.19 75.57 45.74 19.85 74.42 44.97 20.02 3 0 35.58 -999 ? O4 SO4 B 89 >LYS~C 71 68.27 41.58 21.84 63.85 39.12 18.95 66.06 40.35 20.40 2 0 36.00 -999 ? O4 SO4 B 89 >ASN~C 72 66.72 41.13 26.23 66.09 39.19 25.55 66.40 40.16 25.89 2 0 34.37 -999 ? O4 SO4 B 89 >ASN~C 73 70.53 37.87 26.68 71.46 36.30 27.83 70.99 37.09 27.25 2 0 29.18 -999 ? O4 SO4 B 89 >ALA~C 74 73.61 41.63 27.64 73.71 42.91 28.45 73.66 42.27 28.04 2 0 34.05 -999 ? O4 SO4 B 89 >THR~C 75 75.26 38.87 29.61 74.14 38.79 31.44 74.70 38.83 30.53 2 0 30.76 -999 ? O4 SO4 B 89 >ALA~C 76 75.36 36.49 26.61 74.57 36.61 25.33 74.97 36.55 25.97 2 0 27.68 -999 ? O4 SO4 B 89 >LEU~C 77 78.91 39.83 26.36 78.32 41.23 24.78 78.62 40.53 25.57 3 0 29.90 -999 ? O4 SO4 B 89 >SER~C 78 80.18 36.12 28.92 79.03 36.75 30.91 79.61 36.43 29.92 2 0 27.06 -999 ? O4 SO4 B 89 >GLU~C 79 77.48 32.34 26.89 75.57 32.13 25.96 76.52 32.23 26.42 2 0 23.31 -999 ? O4 SO4 B 89 >LEU~C 80 82.92 35.87 24.14 81.59 36.71 22.61 82.26 36.29 23.37 3 0 24.88 -999 ? O4 SO4 B 89 >SER.C 81 85.73 32.13 25.29 84.86 30.25 23.93 85.29 31.19 24.61 2 0 18.52 -999 ? O4 SO4 B 89 >GLU.C 82 90.44 34.26 25.12 90.65 36.12 24.11 90.55 35.19 24.62 2 0 23.98 -999 ? O1 SO4 B 89 >ASP~D 19 60.79 24.33 42.49 59.67 24.00 44.28 60.23 24.17 43.38 2 0 36.14 -999 ? O4 SO4 B 89 >ARG~D 20 60.47 31.21 42.80 62.04 30.33 45.33 61.26 30.77 44.07 2 0 37.69 -999 ? O4 SO4 B 89 >LYS~D 21 59.55 28.26 37.92 65.61 29.73 38.09 62.58 29.00 38.01 2 0 31.23 -999 ? O4 SO4 B 89 >LEU~D 22 57.66 23.74 37.57 59.19 22.39 36.79 58.42 23.07 37.18 3 0 33.35 -999 ? O4 SO4 B 89 >ALA~D 23 54.50 26.69 38.83 54.50 27.14 40.29 54.50 26.91 39.56 2 0 39.39 -999 ? O4 SO4 B 89 >ASP~D 24 56.11 30.73 36.67 56.75 31.50 38.49 56.43 31.11 37.58 2 0 38.83 -999 ? O4 SO4 B 89 >ALA~D 25 54.90 28.02 33.50 55.99 27.13 33.03 55.45 27.57 33.26 2 0 35.64 -999 ? O4 SO4 B 89 >HIS~D 26 50.75 23.98 35.60 49.08 22.70 35.55 49.92 23.34 35.58 3 0 40.42 -999 ? O4 SO4 B 89 >ASP~D 27 50.26 30.06 36.35 49.83 29.40 38.30 50.05 29.73 37.32 2 0 43.45 -999 ? O4 SO4 B 89 >GLN~D 28 52.50 32.26 31.98 54.57 32.58 31.79 53.53 32.42 31.89 2 0 39.18 -999 ? O4 SO4 B 89 >MET?D 29 49.88 27.23 30.06 48.14 24.16 30.18 49.01 25.70 30.12 2 0 41.11 -999 ? O4 SO4 B 89 >LEU~D 30 46.17 27.22 33.24 45.41 25.39 34.20 45.79 26.31 33.72 3 0 44.63 -999 ? O4 SO4 B 89 >GLU~D 31 46.73 33.65 30.96 47.93 35.22 31.71 47.33 34.44 31.33 2 0 46.07 -999 ? O4 SO4 B 89 >LEU~D 32 48.14 30.02 26.88 48.96 30.15 24.87 48.55 30.08 25.88 3 0 42.45 -999 ? O4 SO4 B 89 >ALA~D 33 44.51 27.53 27.51 44.63 26.34 28.43 44.57 26.94 27.97 2 0 44.86 -999 ? O4 SO4 B 89 >GLU~D 34 41.59 29.18 31.48 39.83 29.15 32.71 40.71 29.16 32.10 2 0 50.88 -999 ? O4 SO4 B 89 >LEU~D 35 43.15 33.57 26.44 43.26 35.71 26.84 43.21 34.64 26.64 3 0 49.30 -999 ? O4 SO4 B 89 >LEU~D 36 43.47 29.08 23.65 44.97 28.87 22.11 44.22 28.97 22.88 3 0 45.93 -999 ? O4 SO4 B 89 >THR~D 37 39.30 28.28 24.53 38.87 26.74 25.96 39.08 27.51 25.25 2 0 50.26 -999 ? O4 SO4 B 89 >ASP~D 38 37.08 32.63 25.47 35.24 33.81 25.37 36.16 33.22 25.42 2 0 56.09 -999 ? O4 SO4 B 89 >VAL~D 39 38.50 32.54 21.14 40.70 33.00 21.04 39.60 32.77 21.09 3 0 51.73 -999 ? O4 SO4 B 89 >LEU~D 40 38.71 27.81 19.94 40.68 27.20 19.21 39.69 27.51 19.58 3 0 49.85 -999 ? O4 SO4 B 89 >ILE~D 41 33.98 28.38 22.47 33.86 28.32 23.80 33.92 28.35 23.14 3 0 55.43 -999 ? O4 SO4 B 89 >LYS~D 42 33.87 32.39 19.87 35.13 36.55 21.32 34.50 34.47 20.60 2 0 57.35 -999 ? O4 SO4 B 89 >ASN~D 43 36.63 32.51 16.24 36.81 34.56 16.73 36.72 33.53 16.48 2 0 55.38 -999 ? O4 SO4 B 89 >VAL~D 44 34.35 28.49 15.25 35.81 26.84 15.19 35.08 27.67 15.22 3 0 54.79 -999 ? O4 SO4 B 89 >PRO.D 45 31.64 28.25 12.03 31.33 28.47 14.28 31.49 28.36 13.16 3 0 58.72 -999 ? O4 SO4 B 89 >GLY.D 46 28.67 27.04 17.31 29.31 26.77 16.93 28.99 26.91 17.12 1 0 60.46 -999 ? O4 SO4 B 89 >LEU.D 47 32.28 24.14 16.75 32.98 22.19 16.12 32.63 23.16 16.44 3 0 55.85 -999 ? O4 SO4 B 89 >SER~D 48 32.03 22.31 21.08 32.16 20.34 19.61 32.10 21.33 20.34 2 0 55.48 -999 ? O4 SO4 B 89 >GLU~D 49 32.08 24.70 26.84 32.49 26.69 27.40 32.29 25.70 27.12 2 0 56.44 -999 ? O4 SO4 B 89 >LYS~D 50 34.21 20.83 26.36 31.77 15.15 25.58 32.99 17.99 25.97 2 0 55.19 -999 ? O4 SO4 B 89 >HIS~D 51 34.53 18.76 22.05 33.10 17.24 22.30 33.82 18.00 22.18 3 0 53.39 -999 ? O4 SO4 B 89 >ALA~D 52 37.53 23.67 22.80 36.69 24.89 23.07 37.11 24.28 22.93 2 0 51.82 -999 ? O4 SO4 B 89 >GLU~D 53 38.35 23.44 28.34 37.90 22.68 30.31 38.13 23.06 29.33 2 0 50.54 -999 ? O4 SO4 B 89 >ASP~D 54 40.18 18.35 24.28 38.72 17.63 25.65 39.45 17.99 24.96 2 0 48.50 -999 ? O4 SO4 B 89 >ALA~D 55 42.56 21.33 21.82 41.83 21.80 20.57 42.19 21.57 21.19 2 0 46.20 -999 ? O4 SO4 B 89 >SER~D 56 43.46 24.54 23.75 41.64 26.15 23.54 42.55 25.35 23.64 2 0 47.40 -999 ? O4 SO4 B 89 >ILE~D 57 44.40 21.43 27.48 44.64 21.88 28.83 44.52 21.65 28.15 3 0 43.65 -999 ? O4 SO4 B 89 >TYR~D 58 47.17 18.80 22.02 49.16 17.61 20.51 48.16 18.21 21.26 3 0 39.27 -999 ? O4 SO4 B 89 >MET?D 59 48.24 23.20 22.14 45.92 24.73 18.97 47.08 23.97 20.56 2 0 43.16 -999 ? O4 SO4 B 89 >ALA~D 60 49.12 25.17 25.28 48.18 25.64 26.34 48.65 25.41 25.81 2 0 41.12 -999 ? O4 SO4 B 89 >LYS~D 61 50.93 22.08 26.67 49.22 17.67 30.57 50.08 19.88 28.62 2 0 38.65 -999 ? O4 SO4 B 89 >ASN~D 62 52.45 21.19 22.32 52.44 19.19 22.95 52.44 20.19 22.64 2 0 35.18 -999 ? O4 SO4 B 89 >ARG~D 63 54.16 28.03 26.36 52.94 30.88 26.73 53.55 29.45 26.55 2 0 38.98 -999 ? O4 SO4 B 89 >ALA~D 64 57.07 25.92 21.95 58.26 25.32 22.66 57.66 25.62 22.30 2 0 31.61 -999 ? O4 SO4 B 89 >VAL~D 65 56.25 23.71 18.95 56.21 21.53 18.74 56.23 22.62 18.85 3 0 32.81 -999 ? O4 SO4 B 89 >PHE~D 66 50.97 24.32 18.63 49.67 21.84 18.31 50.32 23.08 18.47 3 0 38.57 -999 ? O4 SO4 B 89 >ALA~D 67 54.87 29.05 18.36 55.67 29.65 19.52 55.27 29.35 18.94 2 0 36.14 -999 ? O4 SO4 B 89 >ALA~D 68 57.49 27.74 15.96 58.40 26.53 16.21 57.94 27.14 16.09 2 0 32.88 -999 ? O4 SO4 B 89 >ALA~D 69 54.73 26.41 13.68 53.70 25.40 14.04 54.21 25.91 13.86 2 0 37.10 -999 ? O4 SO4 B 89 >PHE~D 70 50.71 29.51 14.92 48.30 28.09 15.15 49.51 28.80 15.03 3 0 41.92 -999 ? O4 SO4 B 89 >LYS~D 71 55.86 31.98 13.27 60.10 35.35 16.47 57.98 33.67 14.87 2 0 36.35 -999 ? O4 SO4 B 89 >ASN~D 72 58.81 30.80 9.76 60.15 29.74 11.05 59.48 30.26 10.41 2 0 34.56 -999 ? O4 SO4 B 89 >ASN~D 73 58.41 26.07 9.01 59.39 25.51 10.81 58.90 25.79 9.91 2 0 33.29 -999 ? O4 SO4 B 89 >ALA~D 74 54.17 24.40 9.50 53.22 24.10 8.33 53.69 24.25 8.92 2 0 38.96 -999 ? O4 SO4 B 89 >THR~D 75 56.60 21.48 9.57 57.76 21.48 7.73 57.18 21.48 8.65 2 0 34.57 -999 ? O4 SO4 B 89 >ALA~D 76 57.61 22.39 13.13 57.50 23.78 13.77 57.56 23.08 13.45 2 0 33.21 -999 ? O4 SO4 B 89 >LEU~D 77 53.07 20.48 13.14 51.65 22.16 13.64 52.36 21.32 13.39 3 0 37.23 -999 ? O4 SO4 B 89 >SER~D 78 56.60 17.27 12.59 56.92 17.15 10.21 56.76 17.21 11.40 2 0 33.27 -999 ? O4 SO4 B 89 >GLU~D 79 60.13 19.04 15.75 60.65 21.09 15.84 60.39 20.07 15.80 2 0 28.88 -999 ? O4 SO4 B 89 >LEU~D 80 53.51 17.19 17.54 52.76 19.19 18.15 53.14 18.19 17.85 3 0 34.79 -999 ? O4 SO4 B 89 >SER.D 81 55.23 13.00 18.92 55.52 13.03 21.35 55.37 13.01 20.14 2 0 31.43 -999 ? O4 SO4 B 89 >GLU.D 82 51.87 8.81 16.77 49.80 8.28 16.72 50.84 8.55 16.75 2 0 37.86 -999 ? O4 SO4 B 89 >PRO.D 83 48.08 10.62 19.27 50.06 9.75 20.00 49.07 10.18 19.63 3 0 38.02 -999 ? O4 SO4 B 89 >ASP.E 24 54.56 13.78 7.57 52.42 13.63 7.95 53.49 13.70 7.76 2 0 37.92 -999 ? O4 SO4 B 89 >ALA~E 25 56.28 12.92 12.02 55.52 12.35 13.23 55.90 12.63 12.62 2 0 33.04 -999 ? O4 SO4 B 89 >HIS~E 26 61.08 14.96 12.71 61.29 16.77 11.68 61.18 15.87 12.19 3 0 28.43 -999 ? O4 SO4 B 89 >ASP~E 27 58.53 9.73 16.11 58.97 10.92 17.78 58.75 10.32 16.95 2 0 28.51 -999 ? O4 SO4 B 89 >GLN~E 28 56.01 7.68 10.55 53.83 7.84 10.34 54.92 7.76 10.44 2 0 35.82 -999 ? O2 SO4 B 89 >MET?E 29 60.44 8.52 9.74 63.49 9.75 8.55 61.97 9.14 9.14 2 0 27.61 -999 ? O2 SO4 B 89 >LEU~E 30 63.70 8.28 13.34 64.84 10.13 13.37 64.27 9.20 13.35 3 0 24.91 -999 ? O2 SO4 B 89 >GLU~E 31 59.87 2.81 14.39 57.80 2.74 14.93 58.83 2.78 14.66 2 0 31.60 -999 ? O2 SO4 B 89 >LEU~E 32 60.25 3.94 8.71 59.66 3.03 6.85 59.95 3.49 7.78 3 0 31.87 -999 ? O2 SO4 B 89 >ALA~E 33 64.75 4.23 8.67 65.38 5.63 8.74 65.07 4.93 8.71 2 0 26.33 -999 ? O2 SO4 B 89 >GLU~E 34 66.74 1.71 13.95 66.04 1.94 15.95 66.39 1.83 14.95 2 0 23.99 -999 ? O2 SO4 B 89 >LEU~E 35 62.67 -1.13 10.79 61.64 -1.29 12.74 62.16 -1.21 11.77 3 0 29.83 -999 ? O2 SO4 B 89 >LEU~E 36 64.96 0.62 6.24 63.07 0.60 5.00 64.02 0.61 5.62 3 0 30.37 -999 ? O2 SO4 B 89 >THR~E 37 68.96 -0.23 8.15 70.15 1.32 8.99 69.55 0.54 8.57 2 0 23.63 -999 ? O2 SO4 B 89 >ASP~E 38 68.07 -3.58 11.52 68.90 -5.25 12.58 68.49 -4.41 12.05 2 0 26.22 -999 ? O2 SO4 B 89 >VAL~E 39 67.14 -5.56 7.54 64.99 -5.07 6.99 66.06 -5.31 7.26 3 0 30.52 -999 ? O2 SO4 B 89 >LEU~E 40 69.73 -2.93 4.28 68.30 -2.06 2.83 69.02 -2.49 3.55 3 0 29.23 -999 ? O2 SO4 B 89 >ILE~E 41 73.65 -4.17 7.76 73.67 -3.02 8.78 73.66 -3.59 8.27 3 0 24.12 -999 ? O2 SO4 B 89 >LYS~E 42 71.52 -8.31 7.78 68.88 -9.33 13.45 70.20 -8.82 10.61 2 0 28.60 -999 ? O2 SO4 B 89 >ASN~E 43 69.26 -9.15 3.85 68.03 -10.16 5.25 68.65 -9.65 4.55 2 0 33.03 -999 ? O2 SO4 B 89 >VAL~E 44 73.35 -7.58 2.01 72.68 -6.20 0.51 73.02 -6.89 1.26 3 0 30.75 -999 ? O2 SO4 B 89 >PRO.E 45 76.07 -11.02 2.04 76.16 -8.80 2.41 76.12 -9.91 2.22 3 0 30.66 -999 ? O2 SO4 B 89 >GLY.E 46 79.55 -6.16 2.37 78.79 -5.95 2.64 79.17 -6.05 2.51 1 0 26.98 -999 ? O2 SO4 B 89 >LEU.E 47 75.54 -3.39 2.35 74.29 -1.62 2.02 74.91 -2.51 2.19 3 0 26.88 -999 ? O2 SO4 B 89 >SER~E 48 78.44 -0.80 5.04 78.54 1.48 4.47 78.49 0.34 4.76 2 0 21.69 -999 ? O2 SO4 B 89 >GLU~E 49 75.29 0.56 10.30 75.57 0.00 12.34 75.43 0.28 11.32 2 0 18.68 -999 ? O2 SO4 B 89 >LYS~E 50 76.65 4.02 6.94 77.51 8.75 5.64 77.08 6.39 6.29 2 0 19.28 -999 ? O2 SO4 B 89 >HIS~E 51 77.44 3.37 1.75 79.25 4.21 1.11 78.35 3.79 1.43 3 0 23.51 -999 ? O2 SO4 B 89 >ALA~E 52 72.59 1.36 4.71 72.65 0.07 5.48 72.62 0.72 5.10 2 0 24.60 -999 ? O2 SO4 B 89 >GLU~E 53 72.56 4.22 9.26 74.20 4.78 10.44 73.38 4.50 9.85 2 0 18.59 -999 ? O2 SO4 B 89 >ASP~E 54 73.14 6.93 3.13 74.78 7.88 4.10 73.96 7.40 3.61 2 0 22.16 -999 ? O2 SO4 B 89 >ALA~E 55 69.72 4.52 1.87 70.11 3.10 1.42 69.92 3.81 1.64 2 0 27.99 -999 ? O2 SO4 B 89 >SER~E 56 67.10 3.85 4.52 67.93 1.85 5.58 67.51 2.85 5.05 2 0 27.04 -999 ? O2 SO4 B 89 >ILE~E 57 68.04 8.43 5.89 68.58 9.31 6.79 68.31 8.87 6.34 3 0 24.89 -999 ? O2 SO4 B 89 >TYR~E 58 66.72 8.59 -0.71 65.49 9.51 -3.04 66.10 9.05 -1.87 3 0 32.14 -999 ? O2 SO4 B 89 >MET?E 59 63.59 5.83 1.53 64.65 1.92 0.10 64.12 3.88 0.82 2 0 32.85 -999 ? O2 SO4 B 89 >ALA~E 60 62.01 6.60 4.88 62.62 6.45 6.26 62.32 6.52 5.57 2 0 29.79 -999 ? O2 SO4 B 89 >LYS~E 61 61.99 10.31 3.95 66.53 13.10 2.28 64.26 11.70 3.11 2 0 28.95 -999 ? O2 SO4 B 89 >ASN~E 62 60.99 9.16 -0.50 62.19 10.83 -0.99 61.59 10.00 -0.75 2 0 34.25 -999 ? O2 SO4 B 89 >ARG~E 63 56.15 5.98 5.77 55.84 4.05 8.17 56.00 5.01 6.97 2 0 35.24 -999 ? O2 SO4 B 89 >ALA~E 64 54.70 7.49 0.32 53.92 8.83 0.21 54.31 8.16 0.27 2 0 40.14 -999 ? O2 SO4 B 89 >VAL~E 65 56.46 7.07 -3.01 57.59 8.41 -4.29 57.02 7.74 -3.65 3 0 39.99 -999 ? O2 SO4 B 89 >PHE~E 66 60.58 4.21 -1.53 62.87 5.26 -2.70 61.73 4.73 -2.12 3 0 35.82 -999 ? O2 SO4 B 89 >ALA~E 67 54.83 2.49 -0.54 53.90 3.14 0.46 54.37 2.81 -0.04 2 0 40.66 -999 ? O2 SO4 B 89 >ALA~E 68 53.34 3.09 -3.99 53.11 4.39 -4.71 53.23 3.74 -4.35 2 0 44.03 -999 ? O2 SO4 B 89 >ALA~E 69 56.34 1.65 -5.86 57.75 2.10 -5.72 57.05 1.88 -5.79 2 0 41.58 -999 ? O2 SO4 B 89 >PHE~E 70 58.04 -1.90 -2.29 60.83 -2.06 -2.00 59.44 -1.98 -2.15 3 0 39.14 -999 ? O2 SO4 B 89 >LYS~E 71 52.45 -1.66 -4.77 46.85 0.01 -2.34 49.65 -0.82 -3.56 2 0 48.61 -999 ? O2 SO4 B 89 >ASN~E 72 51.25 -1.35 -9.05 50.91 -1.64 -11.15 51.08 -1.50 -10.10 2 0 50.91 -999 ? O2 SO4 B 89 >ASN~E 73 52.80 3.41 -9.95 50.93 2.99 -9.09 51.87 3.20 -9.52 2 0 48.64 -999 ? O2 SO4 B 89 >ALA~E 74 57.45 2.07 -10.19 58.27 0.95 -10.75 57.86 1.51 -10.47 2 0 44.98 -999 ? O2 SO4 B 89 >THR~E 75 56.77 5.18 -12.41 54.67 5.67 -13.00 55.72 5.43 -12.71 2 0 48.28 -999 ? O2 SO4 B 89 >ALA~E 76 56.78 7.11 -9.12 56.12 6.68 -7.83 56.45 6.89 -8.48 2 0 43.52 -999 ? O2 SO4 B 89 >LEU~E 77 60.97 4.73 -8.55 61.04 3.78 -6.62 61.01 4.25 -7.59 3 0 40.25 -999 ? O2 SO4 B 89 >SER~E 78 61.25 7.58 -12.15 60.05 5.99 -13.54 60.65 6.78 -12.85 2 0 45.17 -999 ? O2 SO4 B 89 >GLU~E 79 57.58 11.01 -10.43 56.12 12.35 -9.63 56.85 11.68 -10.03 2 0 44.64 -999 ? O2 SO4 B 89 >LEU~E 80 63.09 9.46 -6.82 62.04 9.68 -4.96 62.57 9.57 -5.89 3 0 37.47 -999 ? O2 SO4 B 89 >SER.E 81 65.34 9.37 -11.08 66.43 7.26 -11.68 65.88 8.32 -11.38 2 0 39.89 -999 ? O2 SO4 B 89