REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-DEC-06 2O5A COMPND BH1328 PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS HALODURANS; SOURCE 3 ORGANISM_TAXID: 86665; SOURCE 4 GENE: BH1328; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR J.BENACH,M.SU,J.SEETHARAMAN,C.H.HO,H.JANJUA,K.CUNNINGHAM,L.- AUTHOR 2 C.MA,R.XIAO,J.LIU,M.C.BARAN,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM AUTHOR 4 (NESG) HET MSE A 27 8 HET MSE B 27 8 HET MN A 126 1 HET MN B 126 1 HET MN A 127 1 HET MN A 128 1 HET SO4 B 127 5 SITE 1 AC1 4 GLU A 20 HIS A 41 ASN A 43 GLU A 45 SITE 1 AC2 1 GLU B 45 SITE 1 AC3 3 SER A 2 ASP A 35 ASP A 84 SITE 1 AC4 1 HOH A3004 SITE 1 AC5 4 GLU B 45 HIS B 53 LYS B 56 HIS B 91 >SER.A 2 62.21 32.09 2.07 62.92 31.62 4.36 62.56 31.85 3.21 2 0 -6.48 -999 ? MN MN A 127s >ASN~A 3 63.03 35.68 4.74 62.90 37.73 4.23 62.96 36.70 4.48 2 0 9.28 -999 ? MN MN A 127 >GLN~A 4 67.70 38.21 5.03 68.72 39.98 5.64 68.21 39.09 5.33 2 0 14.28 -999 ? MN MN A 127 >GLU~A 5 63.72 34.62 9.69 62.51 35.66 8.31 63.11 35.14 9.00 2 0 11.14 -999 ? MN MN A 127 >LEU~A 6 66.28 29.70 5.89 66.42 27.53 5.84 66.35 28.61 5.86 3 0 9.83 -999 ? MN MN A 127 >LEU~A 7 69.68 33.40 4.36 70.99 33.83 2.70 70.34 33.61 3.53 3 0 11.55 -999 ? MN MN A 127 >GLN~A 8 70.87 36.15 9.10 70.76 37.44 10.80 70.81 36.80 9.95 2 0 17.42 -999 ? MN MN A 127 >LEU~A 9 69.38 29.47 9.97 68.56 28.26 11.56 68.97 28.87 10.77 3 0 12.58 -999 ? MN MN A 128 >ALA~A 10 72.87 28.70 7.32 72.43 28.54 5.88 72.65 28.62 6.60 2 0 14.40 -999 ? MN MN A 127 >VAL~A 11 75.43 31.51 7.36 75.50 33.56 6.60 75.47 32.54 6.98 3 0 17.46 -999 ? MN MN A 127 >ASN~A 12 74.96 31.25 12.19 74.46 33.31 12.39 74.71 32.28 12.29 2 0 18.61 -999 ? MN MN A 128 >ALA~A 13 76.25 27.25 10.97 75.21 26.34 10.34 75.73 26.80 10.65 2 0 16.77 -999 ? MN MN A 128 >VAL~A 14 78.75 27.52 8.12 78.78 27.81 5.95 78.77 27.67 7.04 3 0 20.09 -999 ? MN MN A 126 >ASP~A 15 79.87 31.62 10.44 80.63 33.21 9.26 80.25 32.42 9.85 2 0 23.12 -999 ? MN MN A 127 >ASP~A 16 79.81 27.47 13.99 78.36 28.73 14.85 79.08 28.10 14.42 2 0 19.30 -999 ? MN MN A 128 >LYS~A 17 83.08 25.81 11.32 82.99 22.49 14.44 83.04 24.15 12.88 2 0 19.83 -999 ? MN MN A 126 >LYS.A 18 85.26 28.54 9.77 88.46 28.72 13.90 86.86 28.63 11.84 2 0 22.27 -999 ? MN MN A 126 >ALA.A 19 84.00 28.21 6.19 82.59 27.93 5.74 83.30 28.07 5.97 2 0 18.03 -999 ? MN MN A 126 >GLU^A 20 88.18 30.31 5.00 90.15 29.68 4.60 89.17 30.00 4.80 2 0 -17.96 -999 ? MN MN A 126s >GLN^A 21 86.88 32.78 0.04 87.78 32.97 -1.88 87.33 32.88 -0.92 2 0 20.08 -999 ? MN MN A 126 >VAL^A 22 80.99 32.81 2.24 79.89 32.38 4.06 80.44 32.60 3.15 3 0 20.73 -999 ? MN MN A 127 >VAL^A 23 78.79 34.20 -0.53 79.70 34.98 -2.35 79.25 34.59 -1.44 3 0 19.28 -999 ? MN MN A 127 >ALA^A 24 75.01 34.30 -0.82 74.16 34.95 0.26 74.59 34.63 -0.28 2 0 14.53 -999 ? MN MN A 127 >LEU^A 25 73.72 33.43 -5.21 75.70 33.51 -6.08 74.71 33.47 -5.64 3 0 15.18 -999 ? MN MN A 127 >ASN^A 26 69.42 37.36 -4.67 67.44 37.81 -4.05 68.43 37.58 -4.36 2 0 10.22 -999 ? MN MN A 127 >MET?A 27 68.41 33.19 -6.89 70.72 31.59 -7.66 69.56 32.39 -7.28 2 0 12.09 -999 ? MN MN A 127 >LYS.A 28 65.36 35.14 -7.12 61.99 39.32 -3.23 63.68 37.23 -5.18 2 0 8.71 -999 ? MN MN A 127 >GLY.A 29 64.12 35.45 -10.68 64.58 34.78 -10.44 64.35 35.11 -10.56 1 0 10.88 -999 ? MN MN A 127 >ILE.A 30 67.96 33.08 -10.94 68.66 33.90 -11.91 68.31 33.49 -11.43 3 0 12.97 -999 ? MN MN A 127 >SER.A 31 65.57 29.57 -9.80 66.26 27.59 -8.59 65.92 28.58 -9.20 2 0 9.81 -999 ? MN MN A 127 >LEU.A 32 61.47 27.44 -9.70 60.69 28.58 -11.36 61.08 28.01 -10.53 3 0 9.49 -999 ? MN MN A 127 >ASP.A 35 64.64 32.28 -1.99 62.60 31.81 -2.29 63.62 32.05 -2.14 2 0 -2.56 -999 ? MN MN A 127s >PHE^A 36 68.53 33.75 -0.18 67.41 36.26 0.37 67.97 35.01 0.09 3 0 8.82 -999 ? MN MN A 127 >PHE^A 37 71.67 28.82 -5.01 70.14 27.01 -6.51 70.90 27.91 -5.76 3 0 11.79 -999 ? MN MN A 127 >LEU^A 38 74.54 29.76 1.38 75.38 30.75 3.12 74.96 30.26 2.25 3 0 15.15 -999 ? MN MN A 127 >ILE^A 39 78.84 29.80 -2.64 78.84 29.56 -4.04 78.84 29.68 -3.34 3 0 18.65 -999 ? MN MN A 127 >CYH^A 40 81.64 28.74 0.70 80.37 27.23 2.69 81.01 27.98 1.70 2 0 17.38 -999 ? MN MN A 126 >HIS^A 41 86.59 27.60 -0.01 88.22 28.78 0.58 87.41 28.19 0.29 3 0 -15.50 -999 ? MN MN A 126s >GLY^A 42 86.79 24.31 3.11 87.06 24.45 2.28 86.93 24.38 2.69 1 0 12.61 -999 ? MN MN A 126 >ASN.A 43 91.51 24.72 3.77 91.00 26.79 3.88 91.26 25.75 3.82 2 0 -15.08 -999 ? MN MN A 126s >SER~A 44 90.44 20.12 3.29 90.41 19.77 5.70 90.43 19.94 4.50 2 0 10.22 -999 ? MN MN A 126 >GLU~A 45 88.35 16.09 0.69 88.85 14.29 -0.27 88.60 15.19 0.21 2 0 -2.07 -999 ? MN MN A 126s >LYS~A 46 87.70 17.10 6.64 90.34 16.97 12.39 89.02 17.03 9.52 2 0 14.81 -999 ? MN MN A 126 >GLN~A 47 87.48 23.22 7.37 88.04 25.03 6.40 87.76 24.13 6.89 2 0 14.66 -999 ? MN MN A 126 >VAL~A 48 84.32 20.57 4.11 84.40 20.46 1.94 84.36 20.52 3.03 3 0 10.19 -999 ? MN MN A 126 >GLN~A 49 83.00 15.50 4.78 83.93 13.61 5.04 83.47 14.55 4.91 2 0 8.65 -999 ? MN MN A 126 >ALA~A 50 82.69 19.59 9.21 83.94 20.22 9.81 83.32 19.91 9.51 2 0 14.67 -999 ? MN MN A 126 >ILE~A 51 81.34 23.31 6.41 81.82 24.52 5.82 81.58 23.91 6.11 3 0 15.52 -999 ? MN MN A 126 >ALA~A 52 78.29 20.32 5.89 78.62 19.28 4.84 78.46 19.80 5.36 2 0 13.99 -999 ? MN MN A 126 >HIS~A 53 78.11 16.61 10.82 77.28 15.34 12.25 77.69 15.97 11.54 3 0 17.86 -999 ? MN MN A 126 >GLU~A 54 77.80 23.90 12.38 77.46 23.27 14.37 77.63 23.59 13.38 2 0 17.30 -999 ? MN MN A 128 >LEU~A 55 74.90 22.91 7.24 74.00 24.47 6.05 74.45 23.69 6.64 3 0 17.47 -999 ? MN MN A 128 >LYS~A 56 72.92 19.35 9.06 72.87 13.06 8.26 72.90 16.21 8.66 2 0 17.59 -999 ? MN MN A 128 >LYS~A 57 73.20 19.45 12.85 75.36 20.68 17.75 74.28 20.07 15.30 2 0 15.05 -999 ? MN MN A 128 >VAL~A 58 71.74 22.98 12.98 72.46 25.04 12.87 72.10 24.01 12.93 3 0 12.52 -999 ? MN MN A 128 >ALA~A 59 69.02 22.10 10.47 69.27 21.55 9.07 69.15 21.82 9.77 2 0 11.83 -999 ? MN MN A 128 >GLN~A 60 68.82 17.28 11.49 70.03 15.54 11.65 69.42 16.41 11.57 2 0 12.71 -999 ? MN MN A 128 >GLU~A 61 70.26 21.59 16.43 71.77 22.85 17.20 71.01 22.22 16.81 2 0 11.42 -999 ? MN MN A 128 >GLN~A 62 65.70 26.66 13.46 66.04 27.35 15.45 65.87 27.00 14.45 2 0 7.92 -999 ? MN MN A 128 >GLY.A 63 63.52 21.39 12.71 63.92 21.95 12.27 63.72 21.67 12.49 1 0 5.24 -999 ? MN MN A 128 >ILE.A 64 65.18 23.33 8.66 65.56 24.58 8.37 65.37 23.96 8.52 3 0 9.93 -999 ? MN MN A 128 >GLU.A 65 61.20 19.38 6.64 60.69 17.89 8.04 60.94 18.63 7.34 2 0 9.74 -999 ? MN MN A 128 >ILE.A 66 68.11 18.05 5.07 69.52 18.12 5.45 68.82 18.08 5.26 3 0 14.87 -999 ? MN MN A 128 >LYS.A 67 65.59 18.00 1.02 60.86 21.76 -0.46 63.23 19.88 0.28 2 0 9.25 -999 ? MN MN A 127 >ARG^A 68 68.48 17.36 -4.24 69.26 19.83 -5.89 68.87 18.60 -5.07 2 0 14.91 -999 ? MN MN A 127 >LEU^A 69 72.53 15.79 2.10 74.17 15.43 3.46 73.35 15.61 2.78 3 0 16.70 -999 ? MN MN A 126 >GLU^A 70 72.89 14.95 -3.45 72.09 15.18 -5.39 72.49 15.07 -4.42 2 0 17.60 -999 ? MN MN A 126 >GLY.A 71 78.74 14.66 -2.24 78.36 14.62 -1.54 78.55 14.64 -1.89 1 0 10.59 -999 ? MN MN A 126 >TYR.A 72 78.74 14.24 3.99 79.69 14.58 6.60 79.22 14.41 5.30 3 0 12.32 -999 ? MN MN A 126 >GLU.A 73 80.87 8.95 1.93 80.80 7.01 1.10 80.84 7.98 1.52 2 0 10.66 -999 ? MN MN A 126 >GLN.A 74 84.14 12.01 -3.75 84.51 10.06 -2.97 84.33 11.03 -3.36 2 0 5.61 -999 ? MN MN A 126 >ALA.A 75 83.80 16.17 0.31 84.65 15.96 1.56 84.23 16.06 0.94 2 0 6.40 -999 ? MN MN A 126 >ARG.A 76 87.29 16.45 -3.42 89.90 17.91 -4.09 88.60 17.18 -3.75 2 0 5.52 -999 ? MN MN A 126 >TRP^A 77 79.11 21.28 -4.56 78.48 21.66 -8.42 78.79 21.47 -6.49 3 0 14.23 -999 ? MN MN A 126 >VAL^A 78 78.64 19.01 -0.88 78.99 18.20 1.10 78.82 18.61 0.11 3 0 11.96 -999 ? MN MN A 126 >LEU^A 79 74.56 19.99 -3.06 72.66 20.55 -3.95 73.61 20.27 -3.50 3 0 17.16 -999 ? MN MN A 127 >ILE^A 80 73.26 21.21 2.60 74.00 20.96 2.87 73.63 21.08 2.73 3 0 17.11 -999 ? MN MN A 127 >ASP^A 81 68.43 20.66 -0.94 67.01 21.78 -2.02 67.72 21.22 -1.48 2 0 11.35 -999 ? MN MN A 127 >LEU.A 82 68.06 24.22 3.84 69.64 23.72 5.23 68.85 23.97 4.53 3 0 12.58 -999 ? MN MN A 127 >GLY.A 83 64.44 24.33 0.71 65.15 24.74 0.64 64.80 24.54 0.67 1 0 8.11 -999 ? MN MN A 127 >ASP.A 84 63.57 29.05 1.23 61.49 28.69 1.39 62.53 28.87 1.31 2 0 -3.88 -999 ? MN MN A 127s >VAL^A 85 68.03 28.05 0.76 69.13 29.26 2.20 68.58 28.66 1.48 3 0 9.09 -999 ? MN MN A 127 >VAL^A 86 70.56 25.74 -0.88 70.11 24.64 -2.70 70.33 25.19 -1.79 3 0 11.55 -999 ? MN MN A 127 >VAL^A 87 74.09 25.60 0.50 74.57 25.97 2.59 74.33 25.78 1.54 3 0 15.25 -999 ? MN MN A 127 >HIS^A 88 76.09 25.01 -3.87 74.35 24.74 -5.02 75.22 24.87 -4.44 3 0 16.35 -999 ? MN MN A 127 >VAL^A 89 80.24 23.69 0.37 80.24 23.25 2.51 80.24 23.47 1.44 3 0 14.19 -999 ? MN MN A 126 >PHE^A 90 82.36 24.41 -4.08 80.26 24.70 -5.91 81.31 24.56 -4.99 3 0 14.39 -999 ? MN MN A 126 >HIS^A 91 88.61 20.36 -1.24 90.62 20.04 -0.74 89.61 20.20 -0.99 3 0 7.32 -999 ? MN MN A 126 >LYS.A 92 89.19 24.94 -2.00 94.46 23.85 -1.19 91.82 24.40 -1.59 2 0 12.14 -999 ? MN MN A 126 >ASP.A 93 91.59 21.63 -4.54 93.34 22.27 -3.55 92.47 21.95 -4.05 2 0 10.37 -999 ? MN MN A 126 >GLU~A 94 84.85 21.23 -6.66 85.41 19.26 -7.18 85.13 20.24 -6.92 2 0 9.12 -999 ? MN MN A 126 >ARG~A 95 89.65 21.76 -12.72 89.43 19.76 -15.02 89.54 20.76 -13.87 2 0 9.53 -999 ? MN MN B 126 >ALA~A 96 83.49 23.83 -10.47 82.43 22.77 -10.24 82.96 23.30 -10.35 2 0 14.60 -999 ? MN MN A 126 >TYR~A 97 84.91 26.89 -5.25 85.12 28.86 -3.29 85.02 27.88 -4.27 3 0 15.70 -999 ? MN MN A 126 >TYR~A 98 88.22 28.23 -8.69 89.51 27.89 -6.23 88.87 28.06 -7.46 3 0 16.15 -999 ? MN MN A 126 >ASN.A 99 83.69 26.91 -13.58 85.59 26.79 -14.54 84.64 26.85 -14.06 2 0 12.10 -999 ? MN MN B 126 >LEU.A 100 80.69 28.91 -8.98 79.74 27.36 -7.83 80.21 28.14 -8.40 3 0 18.84 -999 ? MN MN A 126 >GLU.A 101 81.86 34.29 -13.25 81.33 34.71 -15.25 81.59 34.50 -14.25 2 0 18.53 -999 ? MN MN B 126 >LYS.A 102 79.22 30.61 -15.63 83.68 29.10 -18.30 81.45 29.86 -16.96 2 0 12.76 -999 ? MN MN B 126 >LEU.A 103 76.57 28.04 -12.52 76.81 25.92 -12.75 76.69 26.98 -12.63 3 0 20.17 -999 ? MN MN A 127 >TRP.A 104 73.35 28.90 -10.61 75.98 27.62 -7.98 74.67 28.26 -9.29 3 0 16.53 -999 ? MN MN A 127 >PRO.A 108 71.94 37.04 -9.16 73.81 38.17 -8.77 72.88 37.61 -8.97 3 0 16.05 -999 ? MN MN A 127 >THR.A 109 74.89 38.47 -4.79 76.87 39.34 -4.88 75.88 38.90 -4.84 2 0 18.86 -999 ? MN MN A 127 >VAL.A 110 73.26 39.34 -1.47 71.50 38.33 -0.66 72.38 38.83 -1.07 3 0 14.43 -999 ? MN MN A 127 >GLU.A 111 75.77 44.22 0.65 77.10 43.38 -0.76 76.44 43.80 -0.06 2 0 20.91 -999 ? MN MN A 127 >LEU.A 112 75.64 38.64 4.39 75.59 36.57 3.75 75.61 37.61 4.07 3 0 17.61 -999 ? MN MN A 127 >GLU.A 113 77.42 43.39 7.92 76.59 45.15 8.74 77.01 44.27 8.33 2 0 23.93 -999 ? MN MN A 127 >GLY.A 114 72.21 44.19 5.64 72.09 43.37 5.60 72.15 43.78 5.62 1 0 19.21 -999 ? MN MN A 127 >ASN~B 3 59.78 25.99 -28.61 58.69 24.16 -28.69 59.23 25.08 -28.65 2 0 28.03 -999 ? MN MN A 127 >GLN~B 4 61.17 20.80 -29.25 60.60 18.88 -29.99 60.88 19.84 -29.62 2 0 30.90 -999 ? MN MN A 127 >GLU~B 5 60.99 26.34 -33.67 59.36 26.42 -32.33 60.18 26.38 -33.00 2 0 31.13 -999 ? MN MN A 127 >LEU~B 6 66.21 27.92 -29.77 67.84 29.33 -29.59 67.02 28.63 -29.68 3 0 28.38 -999 ? O2 SO4 B 127 >LEU~B 7 65.95 22.83 -28.43 66.50 21.54 -26.79 66.22 22.18 -27.61 3 0 27.55 -999 ? O2 SO4 B 127 >GLN~B 8 65.00 20.19 -33.27 64.00 19.45 -35.00 64.50 19.82 -34.13 2 0 30.66 -999 ? O2 SO4 B 127 >LEU~B 9 68.64 26.03 -33.86 68.98 27.53 -35.37 68.81 26.78 -34.61 3 0 27.07 -999 ? O2 SO4 B 127 >ALA~B 10 71.60 24.02 -31.20 71.35 24.39 -29.75 71.47 24.21 -30.47 2 0 23.04 -999 ? O2 SO4 B 127 >VAL~B 11 71.46 20.22 -31.39 70.04 18.71 -30.69 70.75 19.46 -31.04 3 0 23.20 -999 ? O2 SO4 B 127 >ASN~B 12 71.43 20.92 -36.19 69.63 19.81 -36.48 70.53 20.36 -36.34 2 0 25.78 -999 ? O2 SO4 B 127 >ALA~B 13 75.12 22.83 -34.83 74.99 24.18 -34.15 75.05 23.51 -34.49 2 0 20.59 -999 ? O2 SO4 B 127 >VAL~B 14 76.63 20.76 -32.02 76.41 20.48 -29.86 76.52 20.62 -30.94 3 0 17.60 -999 ? O2 SO4 B 127 >ASP~B 15 74.61 17.15 -34.52 74.03 15.42 -33.45 74.32 16.28 -33.98 2 0 20.91 -999 ? O2 SO4 B 127 >ASP~B 16 77.55 20.29 -37.89 75.63 20.45 -38.77 76.59 20.37 -38.33 2 0 21.53 -999 ? O2 SO4 B 127 >LYS~B 17 81.01 19.07 -35.21 83.16 21.56 -38.22 82.09 20.32 -36.72 2 0 15.55 -999 ? O2 SO4 B 127 >LYS.B 18 80.61 15.54 -33.80 82.73 13.34 -38.03 81.67 14.44 -35.92 2 0 16.51 -999 ? O2 SO4 B 127 >ALA.B 19 79.84 16.51 -30.20 79.00 17.68 -29.74 79.42 17.10 -29.97 2 0 14.91 -999 ? O2 SO4 B 127 >GLU^B 20 81.26 11.88 -29.14 83.16 11.02 -28.82 82.21 11.45 -28.98 2 0 12.35 -999 ? O3 SO4 B 127 >GLN^B 21 78.72 11.08 -24.38 79.39 10.25 -22.53 79.06 10.66 -23.45 2 0 16.17 -999 ? O3 SO4 B 127 >VAL^B 22 74.43 15.19 -26.38 73.97 16.39 -28.15 74.20 15.79 -27.26 3 0 19.59 -999 ? O3 SO4 B 127 >VAL^B 23 71.82 15.63 -23.65 71.90 14.38 -21.86 71.86 15.00 -22.76 3 0 22.05 -999 ? O4 SO4 B 127 >ALA^B 24 69.06 18.21 -23.34 68.03 18.39 -24.44 68.55 18.30 -23.89 2 0 25.49 -999 ? O4 SO4 B 127 >LEU^B 25 68.61 19.56 -18.91 69.99 18.11 -18.09 69.30 18.83 -18.50 3 0 22.69 -999 ? MN MN A 127 >ASN^B 26 62.81 19.83 -19.64 61.12 20.92 -20.34 61.96 20.37 -19.99 2 0 21.31 -999 ? MN MN A 127 >MET?B 27 64.58 23.52 -17.15 67.67 22.83 -16.41 66.12 23.18 -16.78 2 0 18.46 -999 ? MN MN A 127 >LYS.B 28 60.86 24.24 -16.94 54.82 24.50 -16.55 57.84 24.37 -16.75 2 0 17.24 -999 ? MN MN A 127 >GLY.B 29 60.08 24.59 -13.31 60.86 24.66 -13.60 60.47 24.63 -13.45 1 0 13.37 -999 ? MN MN A 127 >ILE.B 30 64.67 23.65 -13.11 64.61 22.53 -12.21 64.64 23.09 -12.66 3 0 14.28 -999 ? MN MN A 127 >SER.B 31 65.35 27.80 -14.08 67.39 28.66 -15.07 66.37 28.23 -14.57 2 0 15.44 -999 ? MN MN A 127 >LEU.B 32 63.78 32.13 -14.51 62.29 31.78 -12.98 63.03 31.96 -13.74 3 0 12.54 -999 ? MN MN A 127 >ASP.B 35 64.15 27.12 -22.19 62.36 28.09 -22.71 63.25 27.60 -22.45 2 0 21.46 -999 ? MN MN A 127 >PHE^B 36 65.22 23.32 -23.99 62.84 22.43 -24.69 64.03 22.88 -24.34 3 0 24.47 -999 ? MN MN A 127 >PHE^B 37 70.56 24.12 -18.75 70.39 26.22 -17.13 70.47 25.17 -17.94 3 0 20.14 -999 ? MN MN A 127 >LEU^B 38 72.00 21.69 -24.87 72.20 20.40 -26.47 72.10 21.04 -25.67 3 0 21.57 -999 ? O4 SO4 B 127 >ILE^B 39 75.23 18.78 -21.30 75.48 18.87 -19.86 75.36 18.83 -20.58 3 0 18.60 -999 ? O4 SO4 B 127 >CYH^B 40 77.82 17.64 -24.81 78.05 19.64 -26.79 77.94 18.64 -25.80 2 0 15.55 -999 ? O2 SO4 B 127 >HIS^B 41 82.08 14.90 -24.19 82.31 12.91 -24.81 82.20 13.91 -24.50 3 0 12.00 -999 ? O3 SO4 B 127 >GLY^B 42 84.56 17.12 -27.31 84.66 16.81 -26.49 84.61 16.97 -26.90 1 0 9.23 -999 ? O2 SO4 B 127 >ASN.B 43 87.55 13.47 -28.09 85.71 12.43 -28.23 86.63 12.95 -28.16 2 0 9.39 -999 ? O3 SO4 B 127 >SER~B 44 90.10 17.45 -27.55 90.13 17.33 -29.97 90.12 17.39 -28.76 2 0 4.88 -999 ? O2 SO4 B 127 >GLU~B 45 91.60 21.63 -24.83 93.31 22.42 -23.89 92.45 22.02 -24.36 2 0 2.70 -999 ? MN MN B 126s >LYS~B 46 90.32 21.61 -30.78 92.13 19.82 -36.57 91.22 20.71 -33.68 2 0 9.74 -999 ? O2 SO4 B 127 >GLN~B 47 85.75 17.52 -31.55 84.93 15.77 -30.68 85.34 16.65 -31.12 2 0 9.96 -999 ? O2 SO4 B 127 >VAL~B 48 85.50 21.52 -28.18 85.65 21.51 -26.01 85.57 21.51 -27.09 3 0 8.39 -999 ? O2 SO4 B 127 >GLN~B 49 88.20 26.00 -28.75 90.18 26.74 -29.04 89.19 26.37 -28.89 2 0 8.68 -999 ? O2 SO4 B 127 >ALA~B 50 84.99 23.52 -33.22 85.41 22.21 -33.86 85.20 22.87 -33.54 2 0 11.16 -999 ? O2 SO4 B 127 >ILE~B 51 81.45 21.76 -30.47 80.98 20.53 -29.98 81.21 21.15 -30.22 3 0 12.97 -999 ? O2 SO4 B 127 >ALA~B 52 81.42 26.08 -29.77 82.42 26.57 -28.73 81.92 26.32 -29.25 2 0 13.59 -999 ? O2 SO4 B 127 >HIS~B 53 83.90 28.96 -34.62 84.24 30.52 -35.98 84.07 29.74 -35.30 3 0 -16.57 -999 ? O2 SO4 B 127s >GLU~B 54 78.49 24.05 -36.28 78.71 24.83 -38.24 78.60 24.44 -37.26 2 0 19.54 -999 ? O2 SO4 B 127 >LEU~B 55 77.19 26.76 -31.06 75.47 26.29 -29.83 76.33 26.52 -30.45 3 0 19.13 -999 ? O2 SO4 B 127 >LYS~B 56 78.37 30.68 -32.78 82.80 35.13 -31.90 80.58 32.91 -32.34 2 0 -19.24 -999 ? MN MN B 126s >LYS~B 57 78.42 30.52 -36.58 78.98 28.25 -41.53 78.70 29.39 -39.05 2 0 22.59 -999 ? O2 SO4 B 127 >VAL~B 58 74.89 29.07 -36.69 73.96 27.10 -36.60 74.43 28.08 -36.65 3 0 23.29 -999 ? O2 SO4 B 127 >ALA~B 59 73.64 31.58 -34.12 74.22 31.76 -32.73 73.93 31.67 -33.42 2 0 23.88 -999 ? O2 SO4 B 127 >GLN~B 60 76.95 35.11 -35.10 79.04 35.47 -35.28 77.99 35.29 -35.19 2 0 23.47 -999 ? O2 SO4 B 127 >GLU~B 61 74.78 31.19 -40.10 74.92 29.24 -40.91 74.85 30.21 -40.51 2 0 25.43 -999 ? O2 SO4 B 127 >GLN~B 62 68.02 30.85 -37.09 67.76 30.28 -39.12 67.89 30.56 -38.10 2 0 30.68 -999 ? O2 SO4 B 127 >GLY.B 63 70.27 36.08 -36.21 70.16 35.39 -35.79 70.21 35.74 -36.00 1 0 30.33 -999 ? O2 SO4 B 127 >ILE.B 64 69.91 33.59 -32.21 69.40 32.62 -32.21 69.65 33.11 -32.21 3 0 28.26 -999 ? O2 SO4 B 127 >GLU.B 65 71.96 38.76 -28.29 72.32 40.82 -28.50 72.14 39.79 -28.39 2 0 28.89 -999 ? MN MN B 126 >ILE.B 66 75.95 35.08 -28.54 76.93 34.07 -28.93 76.44 34.58 -28.74 3 0 22.28 -999 ? MN MN B 126 >LYS.B 67 74.28 36.65 -24.55 68.31 37.40 -22.94 71.29 37.02 -23.75 2 0 23.75 -999 ? MN MN A 127 >ARG^B 68 76.84 34.87 -19.37 75.58 32.54 -17.82 76.21 33.70 -18.59 2 0 21.43 -999 ? MN MN B 126 >LEU^B 69 80.69 33.26 -25.80 82.13 32.41 -27.17 81.41 32.83 -26.48 3 0 16.71 -999 ? MN MN B 126 >GLU^B 70 81.60 33.42 -20.27 80.87 33.77 -18.32 81.23 33.60 -19.29 2 0 17.45 -999 ? MN MN B 126 >GLY.B 71 85.91 29.50 -21.63 85.67 29.82 -22.32 85.79 29.66 -21.97 1 0 10.50 -999 ? MN MN B 126 >TYR.B 72 86.14 29.95 -27.85 86.51 29.08 -30.49 86.32 29.52 -29.17 3 0 12.47 -999 ? MN MN B 126 >GLU.B 73 91.42 32.12 -25.72 92.81 33.48 -24.90 92.11 32.80 -25.31 2 0 10.37 -999 ? MN MN B 126 >GLN.B 74 91.61 27.34 -20.24 93.25 28.55 -20.87 92.43 27.95 -20.56 2 0 5.16 -999 ? MN MN B 126 >ALA.B 75 88.34 24.90 -24.35 89.06 24.47 -25.63 88.70 24.68 -24.99 2 0 6.75 -999 ? MN MN B 126 >ARG.B 76 90.70 22.11 -20.74 91.42 19.18 -20.21 91.06 20.65 -20.47 2 0 4.89 -999 ? O4 SO4 B 127 >TRP^B 77 81.50 24.53 -19.38 80.85 24.53 -15.51 81.17 24.53 -17.44 3 0 14.24 -999 ? MN MN B 126 >VAL^B 78 82.75 26.58 -23.03 83.59 26.96 -25.00 83.17 26.77 -24.02 3 0 12.07 -999 ? MN MN B 126 >LEU^B 79 79.22 28.76 -20.79 77.53 29.76 -19.89 78.37 29.26 -20.34 3 0 17.28 -999 ? MN MN B 126 >ILE^B 80 77.36 29.03 -26.39 78.11 28.76 -26.57 77.74 28.89 -26.48 3 0 18.27 -999 ? MN MN B 126 >ASP^B 81 74.39 32.74 -22.70 72.61 32.94 -21.59 73.50 32.84 -22.15 2 0 23.61 -999 ? MN MN A 127 >LEU.B 82 71.54 30.55 -27.48 73.00 29.89 -28.93 72.27 30.22 -28.21 3 0 24.11 -999 ? O2 SO4 B 127 >GLY.B 83 68.97 33.01 -24.28 69.16 32.21 -24.24 69.07 32.61 -24.26 1 0 24.42 -999 ? MN MN A 127 >ASP.B 84 64.96 30.36 -24.87 63.81 32.13 -24.99 64.39 31.25 -24.93 2 0 23.74 -999 ? MN MN A 127 >VAL^B 85 68.81 27.85 -24.49 68.74 26.26 -25.99 68.78 27.06 -25.24 3 0 25.46 -999 ? MN MN A 127 >VAL^B 86 72.24 27.61 -22.87 72.75 28.65 -21.02 72.49 28.13 -21.94 3 0 22.60 -999 ? MN MN B 126 >VAL^B 87 74.80 25.22 -24.31 74.79 24.69 -26.42 74.79 24.96 -25.37 3 0 19.76 -999 ? O4 SO4 B 127 >HIS^B 88 76.71 24.12 -19.99 75.72 25.51 -18.76 76.21 24.82 -19.38 3 0 18.66 -999 ? MN MN B 126 >VAL^B 89 80.46 22.19 -24.37 80.74 22.58 -26.50 80.60 22.38 -25.43 3 0 13.46 -999 ? O4 SO4 B 127 >PHE^B 90 81.51 20.08 -19.99 79.89 21.34 -18.09 80.70 20.71 -19.04 3 0 14.12 -999 ? O4 SO4 B 127 >HIS^B 91 88.70 18.44 -22.98 90.32 17.22 -23.54 89.51 17.83 -23.26 3 0 -4.32 -999 ? O4 SO4 B 127s >LYS.B 92 85.86 14.83 -22.28 90.32 11.94 -23.28 88.09 13.38 -22.78 2 0 6.57 -999 ? O3 SO4 B 127 >ASP.B 93 89.91 15.34 -19.75 90.65 13.62 -20.72 90.28 14.48 -20.23 2 0 6.96 -999 ? O3 SO4 B 127 >GLU.B 94 85.55 20.42 -17.45 87.37 21.36 -16.92 86.46 20.89 -17.18 2 0 9.16 -999 ? MN MN B 126 >ARG.B 95 88.57 16.46 -11.53 89.79 17.94 -9.15 89.18 17.20 -10.34 2 0 8.91 -999 ? MN MN A 126 >ALA.B 96 82.77 19.49 -13.61 82.78 21.00 -13.82 82.77 20.24 -13.72 2 0 14.64 -999 ? MN MN B 126 >TYR.B 97 81.47 16.49 -18.90 80.18 14.98 -20.86 80.83 15.73 -19.88 3 0 13.87 -999 ? O4 SO4 B 127 >TYR.B 98 82.90 13.09 -15.55 84.00 12.46 -18.04 83.45 12.77 -16.80 3 0 14.05 -999 ? O4 SO4 B 127 >ASN.B 99 80.74 17.11 -10.53 82.08 15.81 -9.53 81.41 16.46 -10.03 2 0 10.87 -999 ? MN MN A 126 >LEU.B 100 77.15 18.01 -15.07 77.52 19.83 -16.15 77.34 18.92 -15.61 3 0 18.51 -999 ? O4 SO4 B 127 >GLU.B 101 74.16 13.29 -10.89 73.51 13.29 -8.89 73.84 13.29 -9.89 2 0 17.19 -999 ? MN MN A 126 >LYS.B 102 74.96 17.66 -8.40 79.08 15.50 -5.67 77.02 16.58 -7.03 2 0 11.11 -999 ? MN MN A 126 >LEU.B 103 74.85 21.37 -11.51 76.49 22.75 -11.30 75.67 22.06 -11.40 3 0 18.91 -999 ? MN MN A 126 >TRP.B 104 70.74 23.01 -12.62 73.57 22.20 -15.22 72.15 22.61 -13.92 3 0 19.05 -999 ? MN MN A 127 >PRO.B 108 65.17 17.21 -15.63 64.27 15.44 -16.62 64.72 16.32 -16.13 3 0 21.11 -999 ? MN MN A 127 >THR^B 109 65.99 14.74 -20.12 66.81 12.81 -19.61 66.40 13.78 -19.87 2 0 26.41 -999 ? MN MN A 127 >VAL^B 110 64.66 16.00 -23.45 64.37 18.02 -24.23 64.51 17.01 -23.84 3 0 26.62 -999 ? MN MN A 127 >GLU.B 111 63.38 11.26 -27.14 64.05 9.87 -25.70 63.72 10.56 -26.42 2 0 30.48 -999 ? O3 SO4 B 127 >LEU.B 112 67.79 14.32 -29.22 68.37 16.04 -28.04 68.08 15.18 -28.63 3 0 25.83 -999 ? O3 SO4 B 127