REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-NOV-07 3BE3 COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA RB50; SOURCE 3 ORGANISM_TAXID: 257310; SOURCE 4 STRAIN: RB50, NCTC 13252; SOURCE 5 ATCC: BAA-588; SOURCE 6 GENE: 81430067, BB4950; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PSGX3-BC AUTHOR R.TYAGI,S.ESWARAMOORTHY,S.K.BURLEY,S.SWAMINATHAN,NEW YORK AUTHOR 2 SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 5 8 HET MSE A 50 8 HET MSE B 5 8 HET MSE B 50 8 HET SO4 A 200 5 HET SO4 B 200 5 SITE 1 AC1 4 HIS A 15 TYR A 16 ARG A 53 ARG A 71 SITE 1 AC2 4 HIS B 15 TYR B 16 ARG B 53 ARG B 71 >MET?A 5 80.20 57.75 -8.49 76.94 59.64 -10.53 78.57 58.70 -9.51 2 0 21.41 -999 ? O2 SO4 A 200 >GLN.A 6 78.07 53.79 -6.58 76.61 52.23 -6.65 77.34 53.01 -6.62 2 0 25.09 -999 ? O2 SO4 A 200 >ASP.A 7 82.66 53.17 -4.92 81.18 51.65 -4.89 81.92 52.41 -4.90 2 0 22.40 -999 ? O2 SO4 A 200 >PHE.A 8 84.86 60.06 -5.38 86.83 62.04 -5.05 85.84 61.05 -5.22 3 0 15.06 -999 ? O2 SO4 A 200 >ARG.A 9 86.86 56.56 1.56 87.34 55.59 4.43 87.10 56.08 3.00 2 0 22.51 -999 ? O1 SO4 B 200 >PRO.A 10 84.20 62.79 -1.09 86.19 61.81 -0.88 85.19 62.30 -0.99 3 0 18.21 -999 ? O2 SO4 A 200 >GLY^A 11 89.65 63.12 1.26 89.80 63.31 0.44 89.73 63.22 0.85 1 0 17.41 -999 ? O2 SO4 A 200 >VAL^A 12 93.43 63.40 0.81 94.97 64.15 2.20 94.20 63.77 1.51 3 0 16.08 -999 ? O2 SO4 A 200 >TYR^A 13 92.81 61.29 -3.59 90.43 59.82 -3.51 91.62 60.55 -3.55 3 0 12.62 -999 ? O2 SO4 A 200 >ARG^A 14 102.05 60.16 -3.17 101.19 57.27 -2.73 101.62 58.72 -2.95 2 0 13.58 -999 ? O2 SO4 A 200 >HIS^A 15 99.17 63.86 -9.45 99.46 63.92 -11.52 99.32 63.89 -10.49 3 0 -4.04 -999 ? O1 SO4 A 200s >TYR.A 16 101.26 59.93 -11.63 101.47 61.22 -14.12 101.37 60.57 -12.87 3 0 -4.92 -999 ? O4 SO4 A 200s >LYS.A 17 103.88 62.93 -9.43 103.35 65.86 -15.04 103.61 64.40 -12.23 2 0 4.05 -999 ? O1 SO4 A 200 >GLY.A 18 104.13 63.29 -5.64 103.53 63.63 -5.87 103.83 63.46 -5.75 1 0 10.04 -999 ? O1 SO4 A 200 >ASP.A 19 101.77 67.47 -5.34 103.61 68.39 -5.78 102.69 67.93 -5.56 2 0 9.97 -999 ? O1 SO4 A 200 >HIS^A 20 100.18 64.80 -0.23 101.43 63.17 0.19 100.81 63.99 -0.02 3 0 14.38 -999 ? O1 SO4 A 200 >TYR^A 21 96.03 67.52 -5.37 97.87 68.46 -7.29 96.95 67.99 -6.33 3 0 8.74 -999 ? O1 SO4 A 200 >LEU^A 22 92.09 68.50 0.21 90.61 68.54 1.80 91.35 68.52 1.00 3 0 17.17 -999 ? O2 SO4 A 200 >ALA^A 23 89.24 66.15 -2.78 89.11 64.73 -3.32 89.17 65.44 -3.05 2 0 13.88 -999 ? O2 SO4 A 200 >LEU^A 24 85.95 69.47 -1.60 87.01 71.13 -0.74 86.48 70.30 -1.17 3 0 18.41 -999 ? O2 SO4 A 200 >GLY^A 25 83.68 65.90 -3.28 84.16 66.29 -3.83 83.92 66.10 -3.56 1 0 17.88 -999 ? O2 SO4 A 200 >LEU^A 26 81.28 64.03 -6.95 82.30 62.17 -7.35 81.79 63.10 -7.15 3 0 17.37 -999 ? O2 SO4 A 200 >ALA^A 27 80.23 67.99 -8.73 81.00 69.32 -8.64 80.61 68.65 -8.68 2 0 18.46 -999 ? O2 SO4 A 200 >ARG^A 28 74.50 68.54 -13.16 73.97 71.43 -14.02 74.24 69.98 -13.59 2 0 24.43 -999 ? O3 SO4 A 200 >ALA^A 29 79.97 70.34 -14.67 81.08 69.82 -15.58 80.53 70.08 -15.13 2 0 17.08 -999 ? O3 SO4 A 200 >ASP.A 30 76.82 73.88 -15.49 74.83 74.46 -15.88 75.83 74.17 -15.68 2 0 24.48 -999 ? O3 SO4 A 200 >GLU.A 31 79.81 74.98 -19.72 80.13 75.35 -17.66 79.97 75.17 -18.69 2 0 20.16 -999 ? O3 SO4 A 200 >THR.A 32 78.66 69.12 -20.32 80.82 69.01 -20.27 79.74 69.06 -20.29 2 0 17.71 -999 ? O3 SO4 A 200 >ASP.A 33 75.38 67.05 -18.20 73.70 67.05 -16.92 74.54 67.05 -17.56 2 0 23.96 -999 ? O3 SO4 A 200 >GLU^A 34 80.48 65.19 -18.86 82.14 65.38 -20.15 81.31 65.29 -19.51 2 0 16.03 -999 ? O3 SO4 A 200 >VAL^A 35 80.88 64.24 -13.02 80.03 62.64 -11.79 80.45 63.44 -12.41 3 0 17.29 -999 ? O2 SO4 A 200 >VAL^A 36 84.04 66.02 -11.86 83.70 68.02 -12.67 83.87 67.02 -12.27 3 0 14.25 -999 ? O3 SO4 A 200 >VAL^A 37 86.10 65.93 -8.69 87.31 64.29 -7.91 86.70 65.11 -8.30 3 0 12.53 -999 ? O2 SO4 A 200 >VAL^A 38 86.57 69.24 -6.88 85.03 70.77 -6.57 85.80 70.01 -6.73 3 0 15.39 -999 ? O2 SO4 A 200 >TYR^A 39 91.36 68.25 -7.01 92.47 68.19 -9.61 91.92 68.22 -8.31 3 0 9.42 -999 ? O2 SO4 A 200 >THR^A 40 92.52 71.85 -3.71 91.44 72.51 -1.95 91.98 72.18 -2.83 2 0 16.36 -999 ? O2 SO4 A 200 >ARG^A 41 98.41 74.15 -5.65 98.51 77.18 -5.05 98.46 75.66 -5.35 2 0 15.08 -999 ? O1 SO4 A 200 >LEU.A 42 97.85 69.60 0.31 95.85 69.21 1.08 96.85 69.40 0.69 3 0 15.73 -999 ? O1 SO4 A 200 >TYR.A 43 101.76 71.34 -3.89 100.87 71.36 -6.56 101.31 71.35 -5.22 3 0 11.06 -999 ? O1 SO4 A 200 >ALA.A 44 102.83 75.81 -2.54 103.71 76.65 -1.60 103.27 76.23 -2.07 2 0 17.55 -999 ? O1 SO4 A 200 >ARG.A 45 100.89 74.83 -8.45 100.95 75.06 -11.52 100.92 74.94 -9.99 2 0 10.27 -999 ? O1 SO4 A 200 >ALA.A 46 101.62 80.03 -8.05 102.46 80.95 -8.94 102.04 80.49 -8.50 2 0 16.83 -999 ? O1 SO4 A 200 >GLY.A 47 98.08 80.28 -9.42 98.11 80.24 -8.64 98.10 80.26 -9.03 1 0 15.81 -999 ? O1 SO4 A 200 >LEU.A 48 93.44 78.93 -9.57 91.90 80.31 -10.23 92.67 79.62 -9.90 3 0 16.16 -999 ? O3 SO4 A 200 >PRO.A 49 93.69 78.37 -4.24 94.50 77.29 -6.01 94.10 77.83 -5.12 3 0 16.41 -999 ? O1 SO4 A 200 >MET?A 50 91.34 74.86 -6.47 87.56 74.85 -4.46 89.45 74.85 -5.47 2 0 17.85 -999 ? O3 SO4 A 200 >SER.A 51 90.87 72.56 -9.47 93.31 72.63 -9.66 92.09 72.59 -9.57 2 0 10.40 -999 ? O3 SO4 A 200 >THR.A 52 88.28 70.24 -10.99 86.80 71.61 -11.75 87.54 70.93 -11.37 2 0 13.09 -999 ? O3 SO4 A 200 >ARG.A 53 92.36 65.57 -13.20 95.05 65.06 -14.59 93.70 65.32 -13.90 2 0 -2.83 -999 ? O3 SO4 A 200s >LEU.A 54 86.69 64.05 -16.15 85.76 64.93 -17.86 86.22 64.49 -17.00 3 0 11.45 -999 ? O3 SO4 A 200 >LEU~A 55 84.61 61.18 -11.71 84.12 60.04 -9.92 84.37 60.61 -10.82 3 0 14.04 -999 ? O2 SO4 A 200 >ARG~A 56 85.26 59.71 -18.70 87.10 61.05 -20.76 86.18 60.38 -19.73 2 0 12.38 -999 ? O3 SO4 A 200 >ILE~A 57 90.42 61.96 -16.35 91.02 62.76 -17.44 90.72 62.36 -16.89 3 0 7.55 -999 ? O2 SO4 A 200 >TRP~A 58 90.14 60.58 -8.62 91.53 63.92 -7.08 90.84 62.25 -7.85 3 0 9.42 -999 ? O2 SO4 A 200 >ASN~A 59 88.82 56.63 -11.56 87.76 57.01 -9.75 88.29 56.82 -10.66 2 0 12.71 -999 ? O2 SO4 A 200 >GLU.A 60 91.67 57.13 -16.45 92.12 58.12 -18.27 91.89 57.62 -17.36 2 0 8.81 -999 ? O2 SO4 A 200 >THR^A 61 95.73 54.03 -13.89 95.71 51.93 -13.37 95.72 52.98 -13.63 2 0 11.89 -999 ? O2 SO4 A 200 >VAL^A 62 98.69 55.75 -15.58 98.49 57.72 -14.63 98.59 56.74 -15.10 3 0 7.00 -999 ? O4 SO4 A 200 >ASP^A 63 102.05 53.95 -18.62 103.97 53.12 -19.00 103.01 53.53 -18.81 2 0 11.94 -999 ? O4 SO4 A 200 >THR^A 64 105.00 55.93 -15.64 104.29 56.07 -13.59 104.65 56.00 -14.61 2 0 9.45 -999 ? O4 SO4 A 200 >GLY.A 65 108.75 55.39 -15.50 108.15 55.20 -14.90 108.45 55.30 -15.20 1 0 12.64 -999 ? O4 SO4 A 200 >ALA.A 66 107.98 53.78 -12.16 107.66 54.62 -10.93 107.82 54.20 -11.54 2 0 13.38 -999 ? O4 SO4 A 200 >GLY^A 67 105.47 51.36 -13.72 105.24 52.14 -13.56 105.36 51.75 -13.64 1 0 13.99 -999 ? O4 SO4 A 200 >PRO^A 68 101.80 49.25 -14.57 102.33 51.17 -13.57 102.06 50.21 -14.07 3 0 13.88 -999 ? O4 SO4 A 200 >GLN^A 69 102.66 54.52 -10.52 103.80 56.06 -9.58 103.23 55.29 -10.05 2 0 10.79 -999 ? O2 SO4 A 200 >PRO^A 70 96.83 53.79 -8.10 97.47 54.90 -9.92 97.15 54.35 -9.01 3 0 10.65 -999 ? O2 SO4 A 200 >ARG.A 71 94.89 61.45 -13.54 95.93 60.70 -16.33 95.41 61.08 -14.94 2 0 -4.01 -999 ? O2 SO4 A 200s >PHE^A 72 94.54 62.18 -8.46 94.85 64.61 -9.83 94.69 63.39 -9.15 3 0 5.86 -999 ? O2 SO4 A 200 >ALA^A 73 95.76 57.51 -4.82 97.05 56.72 -4.62 96.41 57.11 -4.72 2 0 11.83 -999 ? O2 SO4 A 200 >TYR^A 74 91.53 57.44 -0.24 90.28 58.01 2.21 90.90 57.73 0.99 3 0 17.64 -999 ? O2 SO4 A 200 >VAL^A 75 95.54 57.96 1.52 97.19 59.09 0.74 96.36 58.52 1.13 3 0 16.21 -999 ? O2 SO4 A 200 >GLY^A 76 93.08 59.01 4.21 93.17 59.57 3.63 93.13 59.29 3.92 1 0 19.52 -999 ? O2 SO4 A 200 >HIS.A 77 89.76 61.96 6.31 87.95 61.47 5.38 88.85 61.72 5.84 3 0 20.69 -999 ? O1 SO4 B 200 >VAL.A 78 95.73 63.46 6.66 95.98 62.55 8.63 95.85 63.01 7.64 3 0 21.93 -999 ? O2 SO4 A 200 >THR.A 79 98.88 63.98 4.64 99.67 65.85 3.94 99.27 64.92 4.29 2 0 18.23 -999 ? O1 SO4 A 200 >PRO.A 80 102.75 62.17 3.40 101.80 63.02 5.24 102.27 62.60 4.32 3 0 19.01 -999 ? O1 SO4 A 200 >GLU.A 81 106.06 64.44 9.06 106.42 66.10 10.32 106.24 65.27 9.69 2 0 25.58 -999 ? O1 SO4 A 200 >ALA~B 4 86.90 57.49 13.78 86.03 58.36 14.69 86.46 57.92 14.24 2 0 16.87 -999 ? O1 SO4 B 200 >MET?B 5 88.60 59.91 11.38 91.53 62.64 12.91 90.06 61.28 12.15 2 0 20.71 -999 ? O1 SO4 B 200 >GLN~B 6 91.26 55.10 8.45 92.89 53.84 9.02 92.07 54.47 8.74 2 0 25.65 -999 ? O2 SO4 A 200 >ASP~B 7 85.62 54.83 9.82 86.79 53.13 10.33 86.20 53.98 10.07 2 0 21.24 -999 ? O1 SO4 B 200 >PHE~B 8 84.08 61.55 8.17 82.24 63.49 7.30 83.16 62.52 7.74 3 0 14.85 -999 ? O1 SO4 B 200 >ARG.B 9 82.81 55.93 2.85 82.07 55.34 -0.08 82.44 55.63 1.38 2 0 22.27 -999 ? O1 SO4 B 200 >PRO.B 10 84.95 63.32 3.38 82.97 62.30 3.36 83.96 62.81 3.37 3 0 18.10 -999 ? O1 SO4 B 200 >GLY^B 11 79.51 63.17 1.06 79.36 63.51 1.82 79.43 63.34 1.44 1 0 17.20 -999 ? O1 SO4 B 200 >VAL^B 12 75.75 63.49 1.43 74.29 64.08 -0.10 75.02 63.79 0.66 3 0 15.85 -999 ? O1 SO4 B 200 >TYR^B 13 76.34 62.28 6.14 78.77 60.90 6.39 77.55 61.59 6.26 3 0 12.47 -999 ? O1 SO4 B 200 >ARG^B 14 67.26 60.49 5.47 68.09 57.53 5.42 67.68 59.01 5.44 2 0 14.29 -999 ? O1 SO4 B 200 >HIS^B 15 69.93 65.79 11.18 69.55 66.31 13.17 69.74 66.05 12.18 3 0 -4.08 -999 ? O1 SO4 B 200s >TYR.B 16 68.00 62.32 14.15 67.85 64.12 16.31 67.93 63.22 15.23 3 0 -4.76 -999 ? O2 SO4 B 200s >LYS.B 17 65.19 64.59 11.36 63.25 68.20 12.58 64.22 66.39 11.97 2 0 6.99 -999 ? O4 SO4 B 200 >GLY.B 18 64.85 64.23 7.59 65.47 64.61 7.76 65.16 64.42 7.67 1 0 10.19 -999 ? O4 SO4 B 200 >ASP.B 19 67.19 68.38 6.59 65.35 69.41 6.84 66.27 68.89 6.71 2 0 10.01 -999 ? O4 SO4 B 200 >HIS^B 20 69.07 64.64 2.31 68.04 62.82 2.26 68.56 63.73 2.29 3 0 14.16 -999 ? O1 SO4 B 200 >TYR^B 21 72.98 68.65 6.57 71.06 69.81 8.29 72.02 69.23 7.43 3 0 8.77 -999 ? O1 SO4 B 200 >LEU^B 22 76.99 68.69 0.94 78.42 68.32 -0.67 77.71 68.50 0.13 3 0 16.99 -999 ? O1 SO4 B 200 >ALA^B 23 79.84 67.01 4.35 79.99 65.75 5.22 79.92 66.38 4.79 2 0 13.66 -999 ? O1 SO4 B 200 >LEU^B 24 83.12 70.01 2.46 82.19 71.39 1.09 82.65 70.70 1.78 3 0 18.40 -999 ? O1 SO4 B 200 >GLY^B 25 85.45 66.90 4.84 84.96 67.38 5.32 85.21 67.14 5.08 1 0 17.80 -999 ? O1 SO4 B 200 >LEU^B 26 87.87 65.73 8.83 87.00 63.94 9.65 87.43 64.83 9.24 3 0 17.40 -999 ? O1 SO4 B 200 >ALA^B 27 88.76 70.01 9.74 88.00 71.26 9.32 88.38 70.64 9.53 2 0 18.36 -999 ? O1 SO4 B 200 >ARG^B 28 92.85 69.75 15.02 93.79 66.83 15.18 93.32 68.29 15.10 2 0 22.36 -999 ? O1 SO4 B 200 >ALA.B 29 89.21 73.88 14.82 88.15 73.75 15.90 88.68 73.81 15.36 2 0 17.69 -999 ? O3 SO4 B 200 >ASP.B 30 92.52 77.44 14.57 94.43 78.22 15.03 93.47 77.83 14.80 2 0 25.16 -999 ? O3 SO4 B 200 >GLU.B 31 89.79 79.53 18.56 89.05 79.38 16.58 89.42 79.46 17.57 2 0 20.78 -999 ? O3 SO4 B 200 >THR.B 32 90.54 74.04 20.41 88.41 74.04 20.17 89.48 74.04 20.29 2 0 18.21 -999 ? O3 SO4 B 200 >ASP.B 33 93.64 71.23 18.92 95.16 72.69 18.64 94.40 71.96 18.78 2 0 24.27 -999 ? O3 SO4 B 200 >GLU.B 34 88.12 69.93 20.35 86.40 69.40 21.47 87.26 69.66 20.91 2 0 15.72 -999 ? O3 SO4 B 200 >VAL^B 35 88.21 67.53 14.98 89.09 65.66 14.30 88.65 66.60 14.64 3 0 17.26 -999 ? O1 SO4 B 200 >VAL^B 36 85.06 68.84 13.27 85.38 70.97 13.66 85.22 69.90 13.47 3 0 14.33 -999 ? O1 SO4 B 200 >VAL^B 37 82.86 68.04 10.25 81.55 66.30 9.85 82.21 67.17 10.05 3 0 12.22 -999 ? O1 SO4 B 200 >VAL^B 38 82.41 70.86 7.71 83.93 72.24 6.95 83.17 71.55 7.33 3 0 15.26 -999 ? O1 SO4 B 200 >TYR^B 39 77.56 69.88 8.07 76.35 70.49 10.54 76.96 70.18 9.30 3 0 9.21 -999 ? O1 SO4 B 200 >THR^B 40 76.42 72.56 4.02 77.08 73.72 2.32 76.75 73.14 3.17 2 0 16.22 -999 ? O1 SO4 B 200 >ARG^B 41 70.74 75.29 5.75 70.72 77.94 4.20 70.73 76.62 4.97 2 0 15.38 -999 ? O4 SO4 B 200 >LEU.B 42 71.26 69.69 0.59 73.30 69.22 0.01 72.28 69.45 0.30 3 0 15.79 -999 ? O1 SO4 B 200 >TYR.B 43 67.21 72.06 4.23 68.17 72.41 6.85 67.69 72.24 5.54 3 0 11.31 -999 ? O4 SO4 B 200 >ALA.B 44 66.03 76.22 1.94 64.84 76.70 1.10 65.43 76.46 1.52 2 0 17.74 -999 ? O4 SO4 B 200 >ARG.B 45 67.46 76.42 8.63 68.10 75.95 11.60 67.78 76.18 10.12 2 0 9.10 -999 ? O4 SO4 B 200 >ALA.B 46 67.61 81.46 6.47 66.79 82.41 7.34 67.20 81.93 6.91 2 0 16.93 -999 ? O4 SO4 B 200 >GLY.B 47 71.19 81.94 7.64 71.16 81.77 6.94 71.18 81.85 7.29 1 0 16.27 -999 ? O4 SO4 B 200 >LEU.B 48 75.82 80.72 8.17 77.20 82.30 8.67 76.51 81.51 8.42 3 0 16.47 -999 ? O3 SO4 B 200 >PRO.B 49 75.44 79.05 3.06 74.64 78.37 5.04 75.04 78.71 4.05 3 0 16.92 -999 ? O4 SO4 B 200 >MET?B 50 77.74 76.11 6.09 81.32 75.74 3.82 79.53 75.93 4.95 2 0 17.97 -999 ? O1 SO4 B 200 >SER.B 51 78.15 74.68 9.58 75.71 74.80 9.74 76.93 74.74 9.66 2 0 10.69 -999 ? O3 SO4 B 200 >THR.B 52 80.76 72.81 11.61 82.23 74.37 11.97 81.50 73.59 11.79 2 0 13.45 -999 ? O3 SO4 B 200 >ARG.B 53 76.68 68.61 14.95 73.99 68.12 16.32 75.34 68.37 15.63 2 0 -2.94 -999 ? O3 SO4 B 200s >LEU.B 54 82.39 67.82 17.88 83.38 69.11 19.31 82.89 68.46 18.59 3 0 11.70 -999 ? O3 SO4 B 200 >LEU~B 55 84.47 64.11 14.19 84.89 62.53 12.78 84.68 63.32 13.48 3 0 13.88 -999 ? O1 SO4 B 200 >ARG~B 56 84.06 63.87 21.11 85.05 66.66 21.94 84.55 65.27 21.53 2 0 14.69 -999 ? O3 SO4 B 200 >ILE~B 57 78.67 65.82 18.47 78.13 65.78 19.81 78.40 65.80 19.14 3 0 7.77 -999 ? O1 SO4 B 200 >TRP~B 58 78.92 62.74 11.32 77.52 65.65 9.07 78.22 64.19 10.20 3 0 9.17 -999 ? O1 SO4 B 200 >ASN~B 59 80.39 59.64 15.02 81.46 59.60 13.19 80.93 59.62 14.11 2 0 12.58 -999 ? O1 SO4 B 200 >GLU.B 60 77.55 61.23 19.81 77.00 62.56 21.36 77.28 61.90 20.58 2 0 8.84 -999 ? O2 SO4 B 200 >THR^B 61 73.65 57.50 17.81 73.45 55.34 17.60 73.55 56.42 17.70 2 0 11.71 -999 ? O1 SO4 B 200 >VAL^B 62 70.26 58.88 18.82 70.35 60.63 17.54 70.31 59.75 18.18 3 0 6.92 -999 ? O2 SO4 B 200 >ASP^B 63 67.02 56.37 21.00 65.45 54.96 20.99 66.23 55.66 21.00 2 0 12.97 -999 ? O2 SO4 B 200 >THR^B 64 63.71 59.19 18.94 63.98 59.79 16.87 63.85 59.49 17.90 2 0 9.20 -999 ? O2 SO4 B 200 >GLY.B 65 60.27 57.60 18.85 60.81 57.45 18.27 60.54 57.52 18.56 1 0 13.36 -999 ? O2 SO4 B 200 >ALA.B 66 61.42 54.93 16.38 61.34 55.46 14.95 61.38 55.20 15.67 2 0 14.45 -999 ? O2 SO4 B 200 >GLY^B 67 64.54 53.29 17.86 64.64 54.03 17.63 64.59 53.66 17.75 1 0 14.45 -999 ? O2 SO4 B 200 >PRO^B 68 68.39 52.04 19.36 67.68 53.50 17.82 68.03 52.77 18.59 3 0 14.05 -999 ? O2 SO4 B 200 >GLN^B 69 67.90 57.25 14.26 66.24 57.90 13.08 67.07 57.57 13.67 2 0 10.62 -999 ? O1 SO4 B 200 >PRO^B 70 72.99 55.76 11.74 72.15 57.01 13.38 72.57 56.39 12.56 3 0 10.91 -999 ? O1 SO4 B 200 >ARG.B 71 74.12 64.39 15.68 73.14 64.26 18.60 73.63 64.32 17.14 2 0 -4.01 -999 ? O2 SO4 B 200s >PHE^B 72 74.68 63.95 10.66 74.19 66.60 11.42 74.43 65.27 11.04 3 0 5.83 -999 ? O1 SO4 B 200 >ALA^B 73 73.34 58.69 7.92 72.02 57.94 7.82 72.68 58.32 7.87 2 0 11.90 -999 ? O1 SO4 B 200 >TYR^B 74 77.85 58.00 3.59 79.30 58.15 1.18 78.57 58.08 2.38 3 0 17.51 -999 ? O1 SO4 B 200 >VAL^B 75 73.76 58.02 1.62 72.02 59.29 1.97 72.89 58.65 1.79 3 0 16.26 -999 ? O1 SO4 B 200 >GLY^B 76 76.39 58.60 -1.04 76.22 59.25 -0.59 76.31 58.93 -0.82 1 0 19.37 -999 ? O1 SO4 B 200 >HIS.B 77 79.43 61.04 -3.60 81.16 60.50 -2.54 80.30 60.77 -3.07 3 0 20.81 -999 ? O2 SO4 A 200 >VAL.B 78 73.50 62.54 -4.33 73.31 61.10 -5.97 73.41 61.82 -5.15 3 0 21.63 -999 ? O1 SO4 B 200 >THR.B 79 70.30 63.66 -2.61 70.49 65.80 -2.36 70.39 64.73 -2.49 2 0 18.24 -999 ? O1 SO4 B 200 >PRO.B 80 66.48 62.49 -0.80 67.45 62.33 -2.80 66.97 62.41 -1.80 3 0 18.69 -999 ? O1 SO4 B 200 >GLU.B 81 62.83 62.53 -7.81 63.24 64.50 -8.44 63.03 63.52 -8.12 2 0 25.34 -999 ? O4 SO4 B 200