REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-NOV-08 3FDI COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM VENTRIOSUM; SOURCE 3 ORGANISM_TAXID: 411463; SOURCE 4 STRAIN: ATCC 27560; SOURCE 5 GENE: EUBVEN_02315; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21DE(3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG9 AUTHOR B.NOCEK,L.KEIGHER,R.JEDRZEJCZAK,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 115 8 HET MSE A 132 8 HET MSE A 145 8 HET MSE A 146 8 HET MSE A 149 8 HET MSE A 152 8 HET MSE A 188 8 HET MSE B 59 8 HET MSE B 115 8 HET MSE B 132 8 HET MSE B 145 8 HET MSE B 146 8 HET MSE B 149 8 HET MSE B 152 8 HET MSE B 188 8 HET SO4 A2002 5 HET SO4 A2003 5 HET CL A5001 1 HET SO4 B2005 5 HET SO4 B2006 5 HET CL B5001 1 SITE 1 AC1 5 ARG A 10 LYS A 34 GLY A 102 ARG A 103 SITE 1 AC2 9 ARG A 10 GLU A 11 GLY A 13 SER A 14 SITE 1 AC3 3 GLY A 9 ARG A 10 TRP A 165 SITE 1 AC4 6 ARG B 10 LYS B 34 ARG B 103 HOH B 207 SITE 1 AC5 8 ARG B 10 GLU B 11 GLY B 13 SER B 14 SITE 1 AC6 4 GLY B 9 ARG B 10 TRP B 165 HOH B 207 >GLN.A 3 13.06 84.39 39.29 14.23 86.21 39.23 13.64 85.30 39.26 2 0 25.45 -999 ? O3 SO4 A2002 >ILE.A 4 10.69 86.02 33.63 11.57 86.84 32.72 11.13 86.43 33.18 3 0 19.40 -999 ? CL CL A5001 >ILE^A 5 4.94 84.74 34.40 4.11 83.63 35.03 4.53 84.18 34.72 3 0 14.94 -999 ? O3 SO4 A2002 >ILE^A 6 6.33 86.42 28.93 7.40 86.99 28.14 6.87 86.70 28.54 3 0 13.41 -999 ? CL CL A5001 >ALA^A 7 1.47 86.34 29.10 0.39 86.81 30.06 0.93 86.57 29.58 2 0 9.26 -999 ? CL CL A5001 >ILE^A 8 2.07 86.08 24.38 3.02 87.13 23.74 2.55 86.61 24.06 3 0 7.87 -999 ? CL CL A5001 >GLY^A 9 -2.22 87.76 23.60 -1.42 87.99 23.28 -1.82 87.87 23.44 1 0 -3.49 -999 ? CL CL A5001s >ARG^A 10 -2.40 85.14 20.30 -3.80 82.47 21.03 -3.10 83.80 20.66 2 0 -2.93 -999 ? O1 SO4 A2002s >GLU.A 11 -4.78 91.18 16.53 -4.82 92.82 15.20 -4.80 92.00 15.87 2 0 -8.70 -999 ? O4 SO4 A2003s >PHE.A 12 -5.51 83.67 13.39 -5.05 81.23 12.08 -5.28 82.45 12.73 3 0 4.55 -999 ? O2 SO4 A2003 >GLY.A 13 -1.66 85.83 12.02 -1.61 86.26 12.68 -1.64 86.05 12.35 1 0 -3.40 -999 ? O1 SO4 A2003s >SER.A 14 0.19 88.71 13.74 -0.36 88.43 16.10 -0.09 88.57 14.92 2 0 -3.03 -999 ? O4 SO4 A2003s >GLY~A 15 3.31 86.68 14.55 2.70 86.78 15.10 3.01 86.73 14.83 1 0 -3.41 -999 ? O1 SO4 A2003s >GLY~A 16 2.39 86.29 18.24 2.69 85.73 17.76 2.54 86.01 18.00 1 0 -3.65 -999 ? O4 SO4 A2003s >HIS~A 17 3.72 80.23 17.73 4.83 78.47 18.12 4.28 79.35 17.93 3 0 -5.64 -999 ? O3 SO4 A2003s >LEU~A 18 7.03 84.09 15.45 7.11 83.16 13.39 7.07 83.63 14.42 3 0 6.42 -999 ? O1 SO4 A2003 >VAL~A 19 7.25 86.26 19.44 6.67 88.33 19.72 6.96 87.30 19.58 3 0 8.20 -999 ? O3 SO4 A2003 >ALA~A 20 6.28 83.96 22.33 4.91 83.22 22.39 5.60 83.59 22.36 2 0 7.58 -999 ? O3 SO4 A2003 >LYS~A 21 8.77 81.29 21.16 9.87 76.23 17.51 9.32 78.76 19.34 2 0 11.67 -999 ? O3 SO4 A2003 >LYS~A 22 11.60 83.72 20.60 12.05 85.45 14.59 11.82 84.58 17.59 2 0 11.38 -999 ? O1 SO4 A2003 >LEU~A 23 9.79 85.82 24.55 9.11 87.87 24.39 9.45 86.84 24.47 3 0 12.62 -999 ? O3 SO4 A2003 >ALA~A 24 11.07 81.65 25.57 10.09 80.60 25.28 10.58 81.13 25.43 2 0 13.41 -999 ? O3 SO4 A2003 >GLU~A 25 13.91 79.63 21.57 13.54 79.86 19.51 13.72 79.75 20.54 2 0 13.73 -999 ? O3 SO4 A2003 >HIS~A 26 16.17 86.59 25.33 17.35 88.05 26.26 16.76 87.32 25.80 3 0 19.19 -999 ? O3 SO4 A2003 >TYR~A 27 13.81 85.61 29.33 13.73 88.43 29.25 13.77 87.02 29.29 3 0 18.94 -999 ? O3 SO4 A2003 >ASN.A 28 16.87 79.22 28.64 17.16 77.15 28.35 17.01 78.18 28.50 2 0 21.43 -999 ? O3 SO4 A2003 >ILE.A 29 11.43 80.15 30.53 11.48 81.66 30.77 11.45 80.90 30.65 3 0 18.22 -999 ? O3 SO4 A2002 >PRO.A 30 9.05 76.09 31.00 9.53 77.22 29.13 9.29 76.66 30.06 3 0 16.37 -999 ? O3 SO4 A2002 >LEU^A 31 6.69 78.09 24.72 5.58 79.34 23.35 6.14 78.71 24.03 3 0 10.67 -999 ? O3 SO4 A2003 >TYR^A 32 3.28 76.38 29.85 4.85 75.49 31.93 4.07 75.93 30.89 3 0 12.43 -999 ? O3 SO4 A2002 >SER~A 33 -0.09 77.03 25.00 0.19 75.17 23.45 0.05 76.10 24.22 2 0 7.33 -999 ? O1 SO4 A2002 >LYS~A 34 -3.69 75.73 24.73 -8.99 74.82 23.37 -6.34 75.27 24.05 2 0 -5.09 -999 ? O2 SO4 A2002s >GLU~A 35 -0.78 70.88 21.75 1.01 70.66 20.61 0.11 70.77 21.18 2 0 11.39 -999 ? O1 SO4 A2002 >LEU~A 36 1.14 72.55 26.48 2.71 72.25 27.95 1.93 72.40 27.21 3 0 11.28 -999 ? O3 SO4 A2002 >LEU~A 37 -3.21 74.13 28.87 -2.15 75.84 29.71 -2.68 74.98 29.29 3 0 7.72 -999 ? O3 SO4 A2002 >ASP~A 38 -5.50 70.59 25.42 -6.74 72.19 24.78 -6.12 71.39 25.10 2 0 7.69 -999 ? O2 SO4 A2002 >GLU~A 39 -1.54 65.93 26.48 -3.16 65.12 25.41 -2.35 65.52 25.95 2 0 15.29 -999 ? O2 SO4 A2002 >VAL~A 40 -1.77 68.40 30.83 0.36 69.00 31.15 -0.71 68.70 30.99 3 0 14.15 -999 ? O3 SO4 A2002 >ALA.A 41 -5.23 69.05 32.44 -5.63 70.50 32.45 -5.43 69.78 32.45 2 0 12.57 -999 ? O3 SO4 A2002 >LYS.A 42 -7.43 65.97 31.95 -6.59 64.16 26.00 -7.01 65.07 28.97 2 0 15.78 -999 ? O2 SO4 A2002 >ASP.A 43 -5.63 64.47 36.23 -6.24 62.45 35.83 -5.93 63.46 36.03 2 0 21.10 -999 ? O3 SO4 A2002 >GLN~A 77 -17.35 76.49 32.03 -19.02 77.83 31.90 -18.19 77.16 31.97 2 0 14.92 -999 ? O2 SO4 A2002 >ASP~A 78 -15.33 71.10 33.23 -15.77 70.46 35.19 -15.55 70.78 34.21 2 0 17.55 -999 ? O2 SO4 A2002 >ILE~A 79 -11.57 72.11 29.63 -11.34 71.57 28.39 -11.45 71.84 29.01 3 0 10.76 -999 ? O2 SO4 A2002 >ALA~A 80 -10.98 75.94 31.71 -12.05 76.99 31.34 -11.51 76.46 31.52 2 0 9.87 -999 ? O3 SO4 A2002 >ILE~A 81 -12.08 75.19 36.38 -13.15 75.16 37.32 -12.61 75.17 36.85 3 0 15.01 -999 ? O3 SO4 A2002 >ARG~A 82 -9.88 69.52 34.32 -12.65 68.19 33.76 -11.26 68.86 34.04 2 0 16.68 -999 ? O2 SO4 A2002 >GLN~A 83 -6.64 74.18 30.70 -6.92 74.53 28.66 -6.78 74.35 29.68 2 0 7.17 -999 ? O3 SO4 A2002 >PHE~A 84 -8.55 79.49 34.26 -10.02 80.57 32.12 -9.28 80.03 33.19 3 0 9.37 -999 ? O3 SO4 A2002 >ASN~A 85 -6.68 75.33 38.88 -6.07 74.49 40.72 -6.37 74.91 39.80 2 0 17.19 -999 ? O3 SO4 A2002 >PHE~A 86 -1.31 73.68 34.60 1.24 73.22 33.51 -0.03 73.45 34.06 3 0 13.01 -999 ? O3 SO4 A2002 >ILE~A 87 -1.99 79.14 34.46 -2.19 79.89 33.34 -2.09 79.52 33.90 3 0 10.06 -999 ? O3 SO4 A2002 >ARG~A 88 -4.65 81.37 40.25 -4.07 84.33 41.07 -4.36 82.85 40.66 2 0 17.10 -999 ? O3 SO4 A2002 >LYS~A 89 0.07 76.34 40.44 0.98 70.64 41.94 0.52 73.49 41.19 2 0 20.98 -999 ? O3 SO4 A2002 >LYS~A 90 3.05 76.93 38.17 5.62 72.53 36.28 4.33 74.73 37.22 2 0 18.05 -999 ? O3 SO4 A2002 >ALA~A 91 3.01 80.66 38.79 1.85 81.57 38.47 2.43 81.11 38.63 2 0 15.89 -999 ? O3 SO4 A2002 >ASN~A 92 0.82 81.23 42.78 -0.02 82.90 41.86 0.40 82.06 42.32 2 0 18.41 -999 ? O3 SO4 A2002 >GLU~A 93 0.78 77.67 44.85 -0.83 76.42 45.38 -0.02 77.05 45.11 2 0 21.74 -999 ? O3 SO4 A2002 >GLU.A 94 6.12 74.08 40.54 4.87 72.60 39.68 5.50 73.34 40.11 2 0 19.99 -999 ? O3 SO4 A2002 >LYS.A 95 7.16 79.63 41.25 10.74 83.85 44.67 8.95 81.74 42.96 2 0 26.23 -999 ? O3 SO4 A2002 >GLU.A 96 7.75 76.02 37.88 8.22 74.23 36.76 7.99 75.13 37.32 2 0 19.48 -999 ? O3 SO4 A2002 >SER.A 97 9.09 80.86 34.85 11.02 82.02 35.79 10.05 81.44 35.32 2 0 20.23 -999 ? O3 SO4 A2002 >PHE^A 98 5.10 79.78 32.60 3.03 80.47 34.34 4.07 80.12 33.47 3 0 13.23 -999 ? O3 SO4 A2002 >VAL^A 99 5.72 82.09 28.54 6.73 82.88 26.68 6.23 82.48 27.61 3 0 12.51 -999 ? O3 SO4 A2002 >ILE^A 100 1.21 81.26 29.35 0.44 80.98 29.57 0.82 81.12 29.46 3 0 8.21 -999 ? O3 SO4 A2002 >VAL^A 101 -0.02 82.23 24.93 0.50 82.32 22.86 0.24 82.27 23.89 3 0 5.94 -999 ? O1 SO4 A2002 >GLY.A 102 -3.63 83.11 25.52 -3.11 82.90 26.11 -3.37 83.00 25.82 1 0 -3.64 -999 ? O3 SO4 A2002s >ARG.A 103 -5.39 78.13 27.42 -8.22 77.74 26.16 -6.80 77.94 26.79 2 0 -3.92 -999 ? O3 SO4 A2002s >CYH~A 104 -6.61 84.41 30.04 -9.28 83.85 29.68 -7.95 84.13 29.86 2 0 7.21 -999 ? O3 SO4 A2002 >ALA~A 105 -3.12 84.21 31.50 -1.87 83.70 30.83 -2.49 83.96 31.16 2 0 8.13 -999 ? O3 SO4 A2002 >GLU~A 106 -4.11 89.86 30.80 -5.52 88.62 29.83 -4.82 89.24 30.31 2 0 7.54 -999 ? CL CL A5001 >GLU~A 107 -8.68 87.64 34.40 -9.43 89.62 34.55 -9.06 88.63 34.47 2 0 13.04 -999 ? CL CL A5001 >ILE~A 108 -5.02 83.28 35.29 -6.03 82.55 35.79 -5.53 82.91 35.54 3 0 11.32 -999 ? O3 SO4 A2002 >LEU~A 109 -0.68 85.41 35.99 -0.03 83.38 36.20 -0.36 84.40 36.10 3 0 13.38 -999 ? O3 SO4 A2002 >SER.A 110 -2.96 89.28 37.72 -4.68 90.90 37.50 -3.82 90.09 37.61 2 0 15.54 -999 ? CL CL A5001 >ASP.A 111 -2.16 89.76 42.55 -1.05 90.93 44.07 -1.60 90.35 43.31 2 0 22.27 -999 ? CL CL A5001 >ASN.A 112 1.81 86.65 39.78 3.67 85.73 39.85 2.74 86.19 39.82 2 0 18.76 -999 ? O3 SO4 A2002 >PRO.A 113 4.94 90.05 42.49 3.77 90.26 40.60 4.35 90.16 41.54 3 0 21.49 -999 ? CL CL A5001 >ASN.A 114 7.26 87.59 38.70 8.08 87.88 40.61 7.67 87.73 39.66 2 0 22.36 -999 ? CL CL A5001 >MET?A 115 4.34 88.52 35.16 1.16 89.12 33.49 2.75 88.82 34.32 2 0 12.86 -999 ? CL CL A5001 >ILE.A 116 5.46 91.66 31.92 6.45 91.91 31.40 5.95 91.78 31.66 3 0 15.36 -999 ? CL CL A5001 >SER.A 117 1.67 90.80 29.45 -0.07 92.23 30.20 0.80 91.52 29.83 2 0 10.92 -999 ? CL CL A5001 >ALA.A 118 1.90 91.82 25.83 3.32 91.62 25.24 2.61 91.72 25.53 2 0 10.42 -999 ? CL CL A5001 >PHE.A 119 -3.03 92.24 22.22 -5.07 91.37 20.52 -4.05 91.81 21.37 3 0 5.90 -999 ? CL CL A5001 >ILE.A 120 1.69 90.14 19.20 3.09 90.66 19.22 2.39 90.40 19.21 3 0 6.55 -999 ? O4 SO4 A2003 >LEU.A 121 -1.79 94.08 16.70 -1.94 95.69 18.04 -1.86 94.89 17.37 3 0 9.70 -999 ? O4 SO4 A2003 >GLY.A 122 -0.41 93.19 12.91 -1.11 93.54 13.03 -0.76 93.36 12.97 1 0 8.39 -999 ? O4 SO4 A2003 >ASP~A 123 0.28 95.45 8.74 -0.31 95.83 6.80 -0.01 95.64 7.77 2 0 13.48 -999 ? O1 SO4 A2003 >LYS~A 124 -3.82 93.48 7.64 -9.77 93.85 5.59 -6.79 93.67 6.61 2 0 16.22 -999 ? O2 SO4 A2003 >ASP~A 125 -0.93 93.81 3.67 -2.41 94.86 2.55 -1.67 94.33 3.11 2 0 15.78 -999 ? O1 SO4 A2003 >THR~A 126 1.33 91.35 6.76 2.95 92.27 7.84 2.14 91.81 7.30 2 0 10.19 -999 ? O1 SO4 A2003 >LYS~A 127 -1.13 89.08 8.58 -5.09 91.71 12.23 -3.11 90.40 10.41 2 0 8.74 -999 ? O4 SO4 A2003 >THR~A 128 -2.78 87.95 5.32 -4.30 88.73 3.98 -3.54 88.34 4.65 2 0 12.03 -999 ? O1 SO4 A2003 >LYS~A 129 0.48 86.75 3.87 2.63 91.66 1.25 1.56 89.21 2.56 2 0 14.80 -999 ? O1 SO4 A2003 >ARG~A 130 2.72 85.22 10.80 3.69 88.22 10.74 3.20 86.72 10.77 2 0 5.79 -999 ? O1 SO4 A2003 >VAL~A 131 -1.81 83.16 7.16 -3.68 83.49 8.32 -2.74 83.33 7.74 3 0 7.27 -999 ? O2 SO4 A2003 >MET?A 132 -1.84 82.21 3.40 -2.45 85.45 0.53 -2.14 83.83 1.97 2 0 13.93 -999 ? O1 SO4 A2003 >GLU~A 133 4.34 81.17 4.09 5.82 82.51 5.06 5.08 81.84 4.57 2 0 10.54 -999 ? O1 SO4 A2003 >ARG~A 134 1.37 80.27 10.60 -0.32 82.23 12.32 0.53 81.25 11.46 2 0 -3.06 -999 ? O1 SO4 A2003s >GLU~A 135 -3.26 78.97 8.02 -3.13 77.71 9.79 -3.19 78.34 8.90 2 0 7.91 -999 ? O2 SO4 A2003 >GLY~A 136 -1.76 77.19 2.27 -2.39 77.54 2.75 -2.07 77.36 2.51 1 0 14.11 -999 ? O1 SO4 A2003 >VAL.A 137 -4.94 79.16 1.59 -5.77 79.23 3.64 -5.35 79.19 2.62 3 0 13.59 -999 ? O2 SO4 A2003 >ASP~A 138 -7.03 81.92 -1.82 -9.04 81.77 -1.24 -8.04 81.85 -1.53 2 0 17.92 -999 ? O2 SO4 A2003 >GLU~A 139 -6.52 88.12 0.03 -5.79 89.74 -1.16 -6.15 88.93 -0.56 2 0 17.36 -999 ? O1 SO4 A2003 >LYS~A 140 -10.29 85.44 0.77 -11.92 84.75 -5.29 -11.10 85.09 -2.26 2 0 22.78 -999 ? O2 SO4 A2003 >THR~A 141 -10.09 82.47 3.08 -9.43 80.73 2.02 -9.76 81.60 2.55 2 0 15.42 -999 ? O2 SO4 A2003 >ALA~A 142 -7.07 83.91 5.00 -5.78 84.52 4.51 -6.42 84.21 4.76 2 0 11.30 -999 ? O2 SO4 A2003 >LEU~A 143 -9.52 88.01 4.78 -8.34 89.74 4.13 -8.93 88.88 4.45 3 0 13.94 -999 ? O2 SO4 A2003 >ASN~A 144 -13.03 84.07 6.03 -14.20 85.29 4.72 -13.62 84.68 5.38 2 0 16.44 -999 ? O2 SO4 A2003 >MET?A 145 -9.94 82.73 9.18 -7.35 79.81 7.74 -8.64 81.27 8.46 2 0 10.00 -999 ? O2 SO4 A2003 >MET?A 146 -8.53 85.88 10.76 -5.79 87.75 8.07 -7.16 86.81 9.42 2 0 9.14 -999 ? O2 SO4 A2003 >LYS~A 147 -11.97 87.27 11.48 -17.62 88.79 8.92 -14.80 88.03 10.20 2 0 18.06 -999 ? O2 SO4 A2003 >LYS~A 148 -13.33 84.00 12.88 -15.71 78.27 11.95 -14.52 81.14 12.42 2 0 13.79 -999 ? O2 SO4 A2002 >MET?A 149 -10.32 83.28 15.03 -9.38 80.12 14.75 -9.85 81.70 14.89 2 0 8.33 -999 ? O2 SO4 A2002 >ASP~A 150 -9.84 88.13 15.70 -7.73 88.23 15.17 -8.78 88.18 15.43 2 0 7.89 -999 ? O2 SO4 A2003 >LYS~A 151 -13.92 86.57 17.27 -19.41 88.43 15.23 -16.67 87.50 16.25 2 0 16.22 -999 ? CL CL A5001 >MET?A 152 -13.35 83.27 19.04 -13.19 79.70 16.80 -13.27 81.49 17.92 2 0 8.41 -999 ? O2 SO4 A2002 >ARG~A 153 -8.21 83.37 19.14 -5.37 82.53 18.08 -6.79 82.95 18.61 2 0 4.84 -999 ? O1 SO4 A2002 >LYS~A 154 -12.37 87.74 21.98 -16.09 92.73 20.25 -14.23 90.23 21.11 2 0 12.94 -999 ? CL CL A5001 >VAL~A 155 -15.37 85.71 23.10 -16.97 84.59 22.14 -16.17 85.15 22.62 3 0 10.13 -999 ? O4 SO4 A2002 >TYR~A 156 -11.27 81.77 25.55 -9.58 80.66 27.46 -10.42 81.21 26.51 3 0 5.09 -999 ? O2 SO4 A2002 >HIS~A 157 -9.62 87.82 27.08 -8.74 89.21 28.39 -9.18 88.52 27.74 3 0 6.83 -999 ? CL CL A5001 >ASN~A 158 -14.82 89.32 26.44 -13.32 90.71 25.74 -14.07 90.01 26.09 2 0 9.78 -999 ? CL CL A5001 >PHE~A 159 -17.54 83.37 29.23 -19.09 81.87 30.99 -18.32 82.62 30.11 3 0 13.54 -999 ? O2 SO4 A2002 >TYR~A 160 -13.36 82.34 31.16 -14.36 79.85 30.58 -13.86 81.09 30.87 3 0 10.37 -999 ? O3 SO4 A2002 >CYH~A 161 -12.29 88.10 32.16 -9.87 87.19 31.17 -11.08 87.65 31.66 2 0 9.72 -999 ? CL CL A5001 >GLU.A 162 -14.14 90.86 35.57 -14.92 91.70 37.40 -14.53 91.28 36.48 2 0 18.46 -999 ? CL CL A5001 >SER.A 163 -11.12 93.19 30.98 -9.28 91.71 30.98 -10.20 92.45 30.98 2 0 10.76 -999 ? CL CL A5001 >LYS.A 164 -11.49 93.41 27.17 -15.77 98.38 26.51 -13.63 95.89 26.84 2 0 16.59 -999 ? CL CL A5001 >TRP.A 165 -8.23 88.65 23.27 -8.37 89.77 19.50 -8.30 89.21 21.39 3 0 -4.53 -999 ? CL CL A5001s >GLY.A 166 -7.28 93.73 22.56 -7.47 93.96 23.26 -7.38 93.85 22.91 1 0 7.84 -999 ? CL CL A5001 >ASP~A 167 -8.85 97.12 25.62 -8.84 99.18 26.10 -8.84 98.15 25.86 2 0 12.53 -999 ? CL CL B5001 >SER~A 168 -4.40 98.53 25.75 -4.79 100.95 25.99 -4.60 99.74 25.87 2 0 10.22 -999 ? CL CL B5001 >ARG~A 169 -7.75 101.64 29.57 -9.74 102.50 27.36 -8.74 102.07 28.46 2 0 10.25 -999 ? CL CL B5001 >THR~A 170 -5.65 94.88 29.45 -7.13 93.49 28.58 -6.39 94.18 29.02 2 0 9.58 -999 ? CL CL A5001 >TYR~A 171 -2.61 93.27 26.72 -4.72 91.78 25.64 -3.66 92.53 26.18 3 0 7.40 -999 ? CL CL A5001 >ASP.A 172 2.67 95.40 30.54 2.06 94.71 32.47 2.36 95.06 31.50 2 0 14.86 -999 ? CL CL A5001 >ILE^A 173 4.01 95.74 25.82 5.43 95.70 25.76 4.72 95.72 25.79 3 0 14.10 -999 ? CL CL A5001 >CYH^A 174 0.96 96.21 22.76 -1.61 96.44 23.94 -0.33 96.33 23.35 2 0 10.94 -999 ? CL CL A5001 >ILE^A 175 4.36 95.39 19.69 5.82 95.45 19.91 5.09 95.42 19.80 3 0 12.02 -999 ? O4 SO4 A2003 >LYS^A 176 1.84 96.14 15.91 -2.67 99.65 14.25 -0.41 97.90 15.08 2 0 14.54 -999 ? O4 SO4 A2003 >ILE^A 177 4.24 92.57 13.92 5.01 91.48 14.22 4.63 92.03 14.07 3 0 8.46 -999 ? O1 SO4 A2003 >GLY.A 178 4.15 95.38 10.20 4.81 95.69 10.67 4.48 95.53 10.44 1 0 12.02 -999 ? O1 SO4 A2003 >LYS.A 179 6.03 98.60 10.28 2.27 103.46 11.35 4.15 101.03 10.82 2 0 16.27 -999 ? CL CL B5001 >VAL.A 180 8.47 96.44 12.22 8.37 97.43 14.14 8.42 96.94 13.18 3 0 14.64 -999 ? O1 SO4 A2003 >ASP~A 181 10.58 92.30 11.44 12.42 92.60 12.44 11.50 92.45 11.94 2 0 14.32 -999 ? O1 SO4 A2003 >VAL~A 182 9.03 89.99 14.81 8.13 87.89 14.81 8.58 88.94 14.81 3 0 9.05 -999 ? O1 SO4 A2003 >ASP~A 183 13.88 90.19 15.36 14.29 88.19 14.73 14.08 89.19 15.04 2 0 14.07 -999 ? O1 SO4 A2003 >THR~A 184 12.03 94.03 16.91 12.18 95.85 15.68 12.10 94.94 16.29 2 0 16.19 -999 ? O1 SO4 A2003 >ALA~A 185 8.77 93.32 18.79 7.60 92.54 18.24 8.18 92.93 18.52 2 0 10.92 -999 ? O4 SO4 A2003 >THR~A 186 10.58 90.60 20.70 11.01 88.53 20.25 10.80 89.56 20.48 2 0 12.28 -999 ? O3 SO4 A2003 >ASP~A 187 14.49 93.58 20.71 15.89 92.13 19.92 15.19 92.86 20.31 2 0 17.96 -999 ? O1 SO4 A2003 >MET?A 188 11.07 95.71 22.74 9.19 97.68 19.62 10.13 96.70 21.18 2 0 15.97 -999 ? O4 SO4 A2003 >ILE~A 189 8.53 91.99 24.71 7.33 91.31 24.58 7.93 91.65 24.64 3 0 13.50 -999 ? O4 SO4 A2003 >ILE~A 190 13.97 91.43 25.75 14.78 90.46 25.33 14.38 90.95 25.54 3 0 18.30 -999 ? O3 SO4 A2003 >LYS~A 191 13.75 95.74 27.11 16.97 99.71 26.12 15.36 97.73 26.62 2 0 21.55 -999 ? O3 SO4 B2006 >TYR~A 192 7.98 96.30 29.35 5.96 97.17 31.08 6.97 96.74 30.22 3 0 16.74 -999 ? O3 SO4 B2006 >ILE~A 193 11.06 91.62 30.51 10.44 90.33 30.45 10.75 90.98 30.48 3 0 18.38 -999 ? CL CL A5001 >ASP~A 194 15.88 93.49 30.62 16.09 91.46 30.00 15.98 92.48 30.31 2 0 22.29 -999 ? O3 SO4 A2003 >SER~A 195 14.15 97.21 32.91 12.59 98.62 31.87 13.37 97.91 32.39 2 0 18.27 -999 ? O4 SO4 B2006 >ARG.A 196 9.05 94.03 34.58 9.92 91.38 35.99 9.49 92.71 35.28 2 0 20.79 -999 ? CL CL A5001 >GLN.B 3 12.80 111.70 8.19 14.79 111.82 7.37 13.79 111.76 7.78 2 0 25.82 -999 ? CL CL B5001 >ILE.B 4 10.44 111.10 12.47 11.20 109.78 13.05 10.82 110.44 12.76 3 0 19.39 -999 ? CL CL B5001 >ILE^B 5 4.86 112.51 11.93 4.09 113.40 11.14 4.48 112.96 11.53 3 0 15.26 -999 ? O1 SO4 B2005 >ILE^B 6 6.17 110.71 17.38 7.21 110.09 18.15 6.69 110.40 17.76 3 0 13.27 -999 ? CL CL B5001 >ALA^B 7 1.45 110.82 17.35 0.41 110.43 16.35 0.93 110.62 16.85 2 0 9.28 -999 ? CL CL B5001 >ILE^B 8 1.98 110.90 21.99 3.01 110.92 22.86 2.49 110.91 22.43 3 0 7.74 -999 ? CL CL B5001 >GLY^B 9 -2.17 109.41 22.88 -1.39 109.17 23.16 -1.78 109.29 23.02 1 0 -3.44 -999 ? CL CL B5001s >ARG^B 10 -1.81 112.57 26.88 -3.77 114.47 25.37 -2.79 113.52 26.12 2 0 -3.05 -999 ? O3 SO4 B2005s >GLU.B 11 -4.71 105.91 29.98 -4.73 104.21 31.24 -4.72 105.06 30.61 2 0 -8.80 -999 ? O3 SO4 B2006s >PHE.B 12 -5.28 113.30 33.41 -4.81 115.67 34.81 -5.05 114.49 34.11 3 0 4.53 -999 ? O2 SO4 B2006 >GLY.B 13 -1.56 111.02 34.65 -1.49 110.70 33.96 -1.53 110.86 34.30 1 0 -3.64 -999 ? O4 SO4 B2006s >SER.B 14 0.35 108.30 32.74 -0.10 108.58 30.42 0.13 108.44 31.58 2 0 -3.22 -999 ? O3 SO4 B2006s >GLY~B 15 3.50 110.27 31.99 2.87 110.18 31.43 3.18 110.22 31.71 1 0 -3.56 -999 ? O4 SO4 B2006s >GLY~B 16 2.47 110.69 28.35 2.77 111.29 28.81 2.62 110.99 28.58 1 0 -3.67 -999 ? O3 SO4 B2006s >HIS~B 17 3.74 116.82 28.64 4.74 118.60 28.16 4.24 117.71 28.40 3 0 -5.62 -999 ? O1 SO4 B2006s >LEU~B 18 7.17 112.88 30.87 7.28 113.99 32.76 7.23 113.44 31.82 3 0 6.45 -999 ? O4 SO4 B2006 >VAL~B 19 7.37 110.77 26.95 6.80 108.68 26.81 7.08 109.72 26.88 3 0 8.36 -999 ? O1 SO4 B2006 >ALA~B 20 6.26 113.12 24.14 4.95 113.81 24.04 5.60 113.46 24.09 2 0 7.63 -999 ? O1 SO4 B2006 >LYS~B 21 8.77 115.75 25.41 10.27 119.02 30.10 9.52 117.39 27.75 2 0 10.90 -999 ? O1 SO4 B2006 >LYS~B 22 11.57 113.21 25.79 12.27 111.04 31.77 11.92 112.12 28.78 2 0 11.53 -999 ? O4 SO4 B2006 >LEU~B 23 9.65 111.32 21.72 9.05 109.21 21.82 9.35 110.27 21.77 3 0 12.71 -999 ? O1 SO4 B2006 >ALA~B 24 10.89 115.50 20.79 9.90 116.65 21.19 10.39 116.08 20.99 2 0 13.31 -999 ? O1 SO4 B2006 >GLU~B 25 13.96 117.64 24.63 13.83 117.56 26.74 13.89 117.60 25.69 2 0 14.12 -999 ? O1 SO4 B2006 >HIS~B 26 16.25 110.51 20.99 17.41 109.07 20.03 16.83 109.79 20.51 3 0 19.33 -999 ? O1 SO4 B2006 >TYR~B 27 13.68 111.53 17.07 13.59 108.72 17.08 13.63 110.12 17.08 3 0 18.92 -999 ? O1 SO4 B2006 >ASN~B 28 16.68 117.78 17.67 17.15 119.85 17.77 16.92 118.81 17.72 2 0 21.59 -999 ? O1 SO4 B2006 >ILE.B 29 11.19 117.08 15.81 11.09 115.70 15.39 11.14 116.39 15.60 3 0 18.17 -999 ? O1 SO4 B2005 >PRO.B 30 8.82 121.08 15.48 9.43 120.01 17.36 9.13 120.54 16.42 3 0 16.40 -999 ? O1 SO4 B2005 >LEU^B 31 6.76 119.00 21.79 5.55 117.80 23.12 6.16 118.40 22.45 3 0 10.65 -999 ? O1 SO4 B2006 >TYR^B 32 3.11 120.80 16.77 4.76 121.84 14.83 3.93 121.32 15.80 3 0 12.41 -999 ? O1 SO4 B2005 >SER~B 33 0.00 120.13 21.75 0.54 122.04 23.12 0.27 121.08 22.44 2 0 7.61 -999 ? O3 SO4 B2005 >LYS~B 34 -3.58 121.32 22.04 -8.52 122.83 23.79 -6.05 122.07 22.92 2 0 -5.59 -999 ? O4 SO4 B2005s >GLU~B 35 -0.60 125.89 25.20 1.18 125.86 26.30 0.29 125.87 25.75 2 0 11.00 -999 ? O3 SO4 B2005 >LEU~B 36 1.25 124.55 20.40 2.71 124.71 18.88 1.98 124.63 19.64 3 0 11.25 -999 ? O1 SO4 B2005 >LEU~B 37 -3.18 123.07 17.93 -2.41 121.81 16.31 -2.80 122.44 17.12 3 0 8.02 -999 ? O1 SO4 B2005 >ASP~B 38 -5.27 126.75 21.63 -6.56 125.16 22.24 -5.92 125.96 21.93 2 0 8.00 -999 ? O4 SO4 B2005 >GLU~B 39 -1.43 130.39 21.15 -2.87 131.96 21.28 -2.15 131.17 21.21 2 0 15.36 -999 ? O1 SO4 B2005 >VAL~B 40 -1.19 128.69 15.66 0.96 128.02 15.47 -0.11 128.35 15.56 3 0 14.35 -999 ? O1 SO4 B2005 >ALA~B 41 -4.29 127.10 14.15 -4.54 125.59 14.47 -4.42 126.34 14.31 2 0 11.60 -999 ? O1 SO4 B2005 >LYS.B 42 -6.71 130.00 14.95 -7.19 132.64 20.27 -6.95 131.32 17.61 2 0 15.69 -999 ? O4 SO4 B2005 >ASP.B 43 -5.81 132.83 11.40 -6.56 134.13 9.92 -6.18 133.48 10.66 2 0 21.08 -999 ? O1 SO4 B2005 >VAL.B 50 -14.03 123.78 -0.01 -14.84 125.49 -1.21 -14.44 124.64 -0.61 3 0 25.45 -999 ? O1 SO4 B2005 >LEU.B 51 -9.37 122.88 -0.97 -9.07 125.11 -0.80 -9.22 123.99 -0.88 3 0 24.25 -999 ? O1 SO4 B2005 >GLU.B 52 -9.50 121.35 3.49 -9.04 122.23 5.36 -9.27 121.79 4.42 2 0 17.82 -999 ? O1 SO4 B2005 >ARG.B 53 -15.38 114.91 -0.20 -15.84 116.17 -3.01 -15.61 115.54 -1.60 2 0 27.00 -999 ? O1 SO4 B2005 >PHE.B 54 -7.07 116.54 1.55 -6.06 119.05 0.72 -6.56 117.80 1.14 3 0 20.96 -999 ? O1 SO4 B2005 >ASP.B 55 -11.10 110.76 1.22 -12.19 111.31 -0.50 -11.64 111.03 0.36 2 0 24.10 -999 ? O1 SO4 B2005 >GLU~B 56 -7.28 112.94 5.35 -5.82 114.49 5.48 -6.55 113.71 5.42 2 0 16.75 -999 ? O1 SO4 B2005 >LYS~B 57 -12.50 110.85 8.01 -12.47 105.32 6.25 -12.48 108.08 7.13 2 0 19.81 -999 ? CL CL B5001 >PRO~B 58 -10.19 112.54 11.39 -12.19 112.94 10.36 -11.19 112.74 10.87 3 0 13.08 -999 ? O1 SO4 B2005 >MET?B 59 -12.58 116.31 8.43 -9.06 118.07 6.81 -10.82 117.19 7.62 2 0 15.63 -999 ? O1 SO4 B2005 >ASN~B 60 -15.42 113.53 5.54 -13.84 113.28 4.10 -14.63 113.41 4.82 2 0 19.99 -999 ? O1 SO4 B2005 >PHE~B 61 -17.64 112.89 11.67 -19.50 112.38 13.70 -18.57 112.64 12.68 3 0 16.38 -999 ? O1 SO4 B2005 >ALA~B 62 -16.59 117.65 10.86 -15.20 118.27 11.03 -15.89 117.96 10.94 2 0 14.53 -999 ? O1 SO4 B2005 >PHE~B 63 -16.15 119.71 6.06 -13.74 121.14 5.77 -14.94 120.43 5.91 3 0 18.87 -999 ? O1 SO4 B2005 >ILE~B 64 -21.69 115.82 8.43 -21.99 114.47 8.41 -21.84 115.15 8.42 3 0 21.10 -999 ? O1 SO4 B2005 >PRO.B 65 -24.99 119.09 6.28 -23.67 119.33 8.09 -24.33 119.21 7.19 3 0 23.85 -999 ? O1 SO4 B2005 >VAL.B 66 -26.51 120.05 11.34 -25.89 119.29 13.23 -26.20 119.67 12.29 3 0 22.22 -999 ? O4 SO4 B2005 >GLN~B 77 -16.03 122.72 18.24 -16.34 120.93 19.43 -16.19 121.82 18.83 2 0 10.62 -999 ? O4 SO4 B2005 >ASP~B 78 -14.99 126.40 12.99 -16.77 126.68 11.91 -15.88 126.54 12.45 2 0 17.82 -999 ? O4 SO4 B2005 >ILE~B 79 -11.69 125.06 17.06 -11.29 125.71 18.30 -11.49 125.39 17.68 3 0 10.93 -999 ? O4 SO4 B2005 >ALA~B 80 -11.21 121.18 15.06 -12.30 120.14 15.34 -11.76 120.66 15.20 2 0 9.87 -999 ? O1 SO4 B2005 >ILE~B 81 -12.04 122.09 10.34 -12.93 122.14 9.21 -12.48 122.12 9.78 3 0 14.91 -999 ? O1 SO4 B2005 >ARG~B 82 -9.71 127.75 12.02 -10.50 130.43 10.65 -10.10 129.09 11.34 2 0 18.30 -999 ? O1 SO4 B2005 >GLN~B 83 -7.03 122.89 16.05 -7.08 122.54 18.11 -7.06 122.72 17.08 2 0 6.99 -999 ? O1 SO4 B2005 >PHE~B 84 -8.75 117.71 12.33 -10.31 116.62 14.35 -9.53 117.17 13.34 3 0 9.48 -999 ? O1 SO4 B2005 >ASN~B 85 -6.50 121.97 7.99 -5.93 122.30 5.99 -6.21 122.13 6.99 2 0 16.95 -999 ? O1 SO4 B2005 >PHE~B 86 -1.17 123.48 12.34 1.37 124.06 13.33 0.10 123.77 12.84 3 0 12.94 -999 ? O1 SO4 B2005 >ILE~B 87 -2.25 118.08 12.21 -2.30 117.26 13.47 -2.27 117.67 12.84 3 0 9.92 -999 ? O1 SO4 B2005 >ARG~B 88 -4.93 117.28 5.06 -3.82 119.50 3.20 -4.38 118.39 4.13 2 0 19.14 -999 ? O1 SO4 B2005 >LYS~B 89 -0.34 120.51 6.07 -3.56 125.68 3.96 -1.95 123.10 5.01 2 0 20.24 -999 ? O1 SO4 B2005 >LYS~B 90 2.68 120.36 8.35 4.63 125.34 9.98 3.66 122.85 9.16 2 0 18.07 -999 ? O1 SO4 B2005 >ALA~B 91 2.91 116.60 7.82 1.97 115.52 8.34 2.44 116.06 8.08 2 0 15.85 -999 ? O1 SO4 B2005 >ASN~B 92 0.65 115.85 3.79 -0.07 114.25 4.96 0.29 115.05 4.37 2 0 18.25 -999 ? O1 SO4 B2005 >GLU~B 93 0.34 119.96 1.81 -1.21 121.43 1.61 -0.44 120.70 1.71 2 0 21.45 -999 ? O1 SO4 B2005 >GLU.B 94 4.70 123.16 5.30 4.50 124.37 7.03 4.60 123.76 6.17 2 0 19.71 -999 ? O1 SO4 B2005 >LYS.B 95 7.05 117.54 5.22 5.97 113.04 1.97 6.51 115.29 3.60 2 0 23.62 -999 ? O1 SO4 B2005 >GLU.B 96 8.01 120.21 10.69 7.18 121.89 11.65 7.59 121.05 11.17 2 0 17.40 -999 ? O1 SO4 B2005 >SER.B 97 9.01 116.31 11.49 10.79 115.12 10.46 9.90 115.72 10.98 2 0 20.35 -999 ? O1 SO4 B2005 >PHE^B 98 5.01 117.50 13.80 2.81 116.85 12.16 3.91 117.17 12.98 3 0 13.33 -999 ? O1 SO4 B2005 >VAL^B 99 5.60 115.11 17.87 6.59 114.25 19.63 6.09 114.68 18.75 3 0 12.58 -999 ? O1 SO4 B2005 >ILE^B 100 1.10 115.95 16.98 0.34 116.28 17.00 0.72 116.12 16.99 3 0 8.33 -999 ? O1 SO4 B2005 >VAL^B 101 -0.06 114.79 21.42 0.55 114.98 23.51 0.24 114.89 22.47 3 0 6.02 -999 ? O3 SO4 B2005 >GLY.B 102 -3.72 114.02 21.02 -3.22 114.22 20.39 -3.47 114.12 20.71 1 0 3.73 -999 ? O1 SO4 B2005 >ARG.B 103 -5.63 119.07 19.35 -8.34 119.43 20.76 -6.99 119.25 20.06 2 0 -3.79 -999 ? O1 SO4 B2005s >CYH~B 104 -6.74 112.77 16.54 -9.42 113.36 16.96 -8.08 113.06 16.75 2 0 7.17 -999 ? O1 SO4 B2005 >ALA~B 105 -3.32 112.92 14.95 -2.04 113.52 15.50 -2.68 113.22 15.22 2 0 8.31 -999 ? O1 SO4 B2005 >GLU~B 106 -4.19 107.33 15.71 -5.63 108.62 16.61 -4.91 107.98 16.16 2 0 7.55 -999 ? CL CL B5001 >GLU~B 107 -8.75 109.35 11.99 -8.98 107.39 11.13 -8.86 108.37 11.56 2 0 13.68 -999 ? CL CL B5001 >ILE~B 108 -5.10 113.83 11.09 -5.27 115.25 11.25 -5.19 114.54 11.17 3 0 11.16 -999 ? O1 SO4 B2005 >LEU~B 109 -0.83 111.66 10.28 -0.17 113.74 10.27 -0.50 112.70 10.28 3 0 13.60 -999 ? O1 SO4 B2005 >SER.B 110 -3.18 107.69 8.58 -5.36 107.04 9.27 -4.27 107.36 8.93 2 0 15.02 -999 ? CL CL B5001 >ASP.B 111 -2.68 108.40 3.85 -2.87 110.46 4.06 -2.78 109.43 3.95 2 0 19.35 -999 ? O1 SO4 B2005 >ASN.B 112 1.71 110.49 6.66 3.55 111.42 6.20 2.63 110.95 6.43 2 0 19.23 -999 ? O1 SO4 B2005 >PRO.B 113 4.71 106.92 3.93 3.52 106.83 5.86 4.11 106.87 4.89 3 0 21.41 -999 ? CL CL B5001 >ASN.B 114 6.93 109.62 7.58 7.93 109.34 5.75 7.43 109.48 6.67 2 0 22.32 -999 ? CL CL B5001 >MET?B 115 3.96 108.52 11.07 1.01 108.00 13.15 2.49 108.26 12.11 2 0 12.62 -999 ? CL CL B5001 >ILE.B 116 5.57 105.99 14.76 6.45 105.94 14.41 6.01 105.96 14.58 3 0 15.27 -999 ? CL CL B5001 >SER.B 117 1.73 106.25 16.93 -0.16 105.02 16.12 0.78 105.64 16.52 2 0 10.87 -999 ? CL CL B5001 >ALA.B 118 2.00 105.26 20.54 3.45 105.56 21.01 2.72 105.41 20.78 2 0 10.49 -999 ? CL CL B5001 >PHE.B 119 -2.93 104.93 24.20 -4.84 105.75 26.04 -3.89 105.34 25.12 3 0 5.87 -999 ? CL CL B5001 >ILE.B 120 1.67 106.93 27.19 3.11 106.40 27.17 2.39 106.66 27.18 3 0 6.66 -999 ? O3 SO4 B2006 >LEU.B 121 -1.94 103.21 29.52 -1.79 101.26 28.48 -1.87 102.24 29.00 3 0 9.78 -999 ? O3 SO4 B2006 >GLY.B 122 -0.18 103.64 33.53 -0.97 103.37 33.37 -0.57 103.50 33.45 1 0 8.73 -999 ? O3 SO4 B2006 >ASP~B 123 -0.73 100.57 37.35 0.70 101.40 38.55 -0.02 100.98 37.95 2 0 12.77 -999 ? O4 SO4 B2006 >LYS~B 124 -3.67 103.46 39.03 -9.54 102.10 40.74 -6.61 102.78 39.88 2 0 16.74 -999 ? O2 SO4 B2006 >ASP~B 125 -0.29 102.91 42.58 -1.41 101.43 43.59 -0.85 102.17 43.08 2 0 15.95 -999 ? O4 SO4 B2006 >THR~B 126 1.51 105.36 39.56 2.96 104.36 38.33 2.24 104.86 38.94 2 0 10.35 -999 ? O4 SO4 B2006 >LYS~B 127 -0.93 107.78 37.83 -4.99 105.13 34.03 -2.96 106.45 35.93 2 0 8.88 -999 ? O3 SO4 B2006 >THR~B 128 -2.64 108.90 41.04 -3.50 107.38 42.39 -3.07 108.14 41.72 2 0 12.06 -999 ? O4 SO4 B2006 >LYS~B 129 0.72 109.61 42.58 2.36 104.38 44.43 1.54 106.99 43.50 2 0 14.62 -999 ? O4 SO4 B2006 >ARG~B 130 2.99 111.91 35.78 5.04 109.60 35.70 4.02 110.76 35.74 2 0 6.09 -999 ? O4 SO4 B2006 >VAL~B 131 -1.45 113.58 39.41 -3.40 113.18 38.40 -2.42 113.38 38.90 3 0 7.23 -999 ? O2 SO4 B2006 >MET?B 132 -1.64 114.48 43.17 -2.40 111.23 45.72 -2.02 112.86 44.45 2 0 13.74 -999 ? O4 SO4 B2006 >GLU~B 133 4.53 115.34 42.98 6.13 113.88 43.13 5.33 114.61 43.05 2 0 11.97 -999 ? O4 SO4 B2006 >ARG~B 134 -0.25 117.27 36.21 -0.06 114.72 34.48 -0.15 115.99 35.34 2 0 -3.07 -999 ? O4 SO4 B2006s >GLU~B 135 -3.03 118.32 38.56 -2.87 120.15 37.42 -2.95 119.23 37.99 2 0 8.82 -999 ? O2 SO4 B2006 >GLY~B 136 -1.48 119.70 44.54 -2.08 119.28 44.12 -1.78 119.49 44.33 1 0 14.17 -999 ? O2 SO4 B2006 >VAL.B 137 -4.53 117.58 45.08 -5.82 116.81 43.45 -5.18 117.19 44.26 3 0 13.58 -999 ? O2 SO4 B2006 >ASP~B 138 -6.66 114.69 48.39 -8.69 114.74 47.70 -7.68 114.71 48.05 2 0 17.61 -999 ? O2 SO4 B2006 >GLU~B 139 -6.37 108.47 46.31 -6.43 106.73 47.48 -6.40 107.60 46.90 2 0 17.72 -999 ? O4 SO4 B2006 >LYS~B 140 -10.01 111.39 45.81 -15.55 113.45 48.63 -12.78 112.42 47.22 2 0 22.09 -999 ? O2 SO4 B2006 >THR~B 141 -9.70 114.37 43.50 -9.65 116.47 43.87 -9.67 115.42 43.69 2 0 15.00 -999 ? O2 SO4 B2006 >ALA~B 142 -6.80 112.82 41.56 -5.60 112.17 42.19 -6.20 112.50 41.87 2 0 11.36 -999 ? O2 SO4 B2006 >LEU~B 143 -9.19 108.58 41.54 -7.87 106.84 41.85 -8.53 107.71 41.69 3 0 13.62 -999 ? O2 SO4 B2006 >ASN~B 144 -12.66 112.88 40.63 -13.92 111.92 42.03 -13.29 112.40 41.33 2 0 16.37 -999 ? O2 SO4 B2006 >MET?B 145 -9.77 114.10 37.51 -7.21 116.97 38.96 -8.49 115.54 38.23 2 0 9.92 -999 ? O2 SO4 B2006 >MET?B 146 -8.31 111.03 35.86 -5.57 109.06 38.46 -6.94 110.04 37.16 2 0 9.13 -999 ? O2 SO4 B2006 >LYS~B 147 -11.77 109.63 35.02 -17.22 108.54 38.02 -14.49 109.08 36.52 2 0 17.85 -999 ? O2 SO4 B2006 >LYS~B 148 -13.05 112.98 33.72 -16.63 117.69 35.31 -14.84 115.34 34.52 2 0 14.76 -999 ? O4 SO4 B2005 >MET?B 149 -10.16 113.76 31.45 -9.03 116.89 31.93 -9.60 115.33 31.69 2 0 8.28 -999 ? O4 SO4 B2005 >ASP~B 150 -9.70 108.92 30.86 -7.61 108.74 31.47 -8.66 108.83 31.17 2 0 7.96 -999 ? O3 SO4 B2006 >LYS~B 151 -13.79 110.40 29.34 -19.26 108.80 31.79 -16.52 109.60 30.57 2 0 16.38 -999 ? CL CL B5001 >MET?B 152 -13.16 113.82 27.82 -12.93 117.48 29.96 -13.05 115.65 28.89 2 0 8.29 -999 ? O4 SO4 B2005 >ARG~B 153 -7.11 112.78 27.28 -4.88 114.19 28.82 -5.99 113.48 28.05 2 0 4.70 -999 ? O2 SO4 B2006 >LYS~B 154 -12.29 109.39 24.59 -15.27 104.00 26.62 -13.78 106.69 25.61 2 0 12.61 -999 ? CL CL B5001 >VAL~B 155 -15.28 111.49 23.67 -17.00 112.50 24.63 -16.14 112.00 24.15 3 0 10.30 -999 ? O4 SO4 B2005 >TYR~B 156 -11.27 115.48 21.02 -9.64 116.60 19.05 -10.45 116.04 20.03 3 0 5.08 -999 ? O4 SO4 B2005 >HIS~B 157 -9.70 109.27 19.49 -8.84 107.92 18.14 -9.27 108.60 18.82 3 0 6.87 -999 ? CL CL B5001 >ASN~B 158 -14.98 107.76 20.23 -13.51 106.43 21.15 -14.24 107.10 20.69 2 0 9.87 -999 ? CL CL B5001 >PHE~B 159 -17.75 113.78 17.73 -19.56 115.28 16.20 -18.66 114.53 16.97 3 0 13.52 -999 ? O4 SO4 B2005 >TYR~B 160 -13.57 114.87 15.52 -14.55 117.36 16.18 -14.06 116.12 15.85 3 0 10.33 -999 ? O1 SO4 B2005 >CYH~B 161 -12.66 109.02 14.42 -10.19 109.99 15.48 -11.43 109.50 14.95 2 0 9.77 -999 ? CL CL B5001 >GLU.B 162 -15.30 105.94 11.48 -15.46 105.17 9.48 -15.38 105.55 10.48 2 0 18.55 -999 ? CL CL B5001 >SER.B 163 -11.27 103.84 15.56 -9.52 105.40 15.46 -10.39 104.62 15.51 2 0 10.90 -999 ? CL CL B5001 >LYS.B 164 -11.47 103.64 19.38 -16.71 103.70 18.76 -14.09 103.67 19.07 2 0 14.54 -999 ? CL CL B5001 >TRP.B 165 -8.24 108.40 23.30 -8.38 107.24 27.03 -8.31 107.82 25.17 3 0 -4.66 -999 ? CL CL B5001s >GLY.B 166 -7.20 103.39 23.88 -7.46 103.14 23.19 -7.33 103.27 23.53 1 0 7.82 -999 ? CL CL B5001 >ASP~B 167 -8.90 100.13 20.69 -9.00 98.18 19.78 -8.95 99.15 20.24 2 0 12.92 -999 ? CL CL A5001 >SER~B 168 -4.42 98.60 20.80 -4.78 96.18 20.62 -4.60 97.39 20.71 2 0 10.23 -999 ? CL CL A5001 >ARG~B 169 -7.56 95.18 17.24 -9.77 94.39 19.28 -8.67 94.78 18.26 2 0 10.00 -999 ? CL CL A5001 >THR~B 170 -5.74 102.25 17.06 -7.20 103.64 17.88 -6.47 102.95 17.47 2 0 9.59 -999 ? CL CL B5001 >TYR~B 171 -2.69 103.83 19.64 -4.78 105.36 20.75 -3.74 104.59 20.19 3 0 7.41 -999 ? CL CL B5001 >ASP.B 172 2.57 101.79 15.89 1.93 102.42 13.98 2.25 102.10 14.93 2 0 14.77 -999 ? CL CL B5001 >ILE^B 173 3.97 101.48 20.48 5.38 101.52 20.53 4.67 101.50 20.50 3 0 13.99 -999 ? CL CL B5001 >CYH^B 174 1.02 100.98 23.65 -1.54 100.63 22.59 -0.26 100.80 23.12 2 0 10.96 -999 ? CL CL B5001 >ILE^B 175 4.53 101.65 26.54 5.94 101.51 26.15 5.24 101.58 26.34 3 0 12.33 -999 ? O3 SO4 B2006 >LYS^B 176 1.90 100.93 30.40 -2.47 97.51 32.40 -0.28 99.22 31.40 2 0 14.57 -999 ? O3 SO4 B2006 >ILE^B 177 4.16 104.50 32.50 5.20 105.54 32.20 4.68 105.02 32.35 3 0 8.50 -999 ? O4 SO4 B2006 >GLY.B 178 4.21 101.40 36.12 4.92 101.24 35.62 4.56 101.32 35.87 1 0 12.26 -999 ? O4 SO4 B2006 >LYS.B 179 6.36 98.31 36.04 2.60 93.44 35.02 4.48 95.88 35.53 2 0 16.28 -999 ? CL CL A5001 >VAL.B 180 8.61 100.52 33.92 8.38 99.55 31.99 8.50 100.04 32.96 3 0 14.72 -999 ? O4 SO4 B2006 >ASP~B 181 10.72 104.78 34.82 12.58 104.46 33.82 11.65 104.62 34.32 2 0 14.35 -999 ? O4 SO4 B2006 >VAL~B 182 9.15 107.07 31.45 8.20 109.10 31.60 8.68 108.09 31.53 3 0 9.08 -999 ? O4 SO4 B2006 >ASP~B 183 13.99 106.76 31.05 14.69 108.73 31.05 14.34 107.74 31.05 2 0 14.43 -999 ? O4 SO4 B2006 >THR~B 184 12.10 102.96 29.47 12.23 101.09 30.57 12.16 102.02 30.02 2 0 16.30 -999 ? O4 SO4 B2006 >ALA~B 185 8.89 103.70 27.49 7.63 104.34 28.09 8.26 104.02 27.79 2 0 11.16 -999 ? O3 SO4 B2006 >THR~B 186 10.62 106.50 25.57 11.03 108.55 26.07 10.82 107.52 25.82 2 0 12.38 -999 ? O1 SO4 B2006 >ASP~B 187 14.53 103.45 25.57 15.91 104.80 26.59 15.22 104.12 26.08 2 0 17.94 -999 ? O4 SO4 B2006 >MET?B 188 11.21 101.47 23.43 9.34 99.42 26.67 10.28 100.44 25.05 2 0 16.16 -999 ? O3 SO4 B2006 >ILE~B 189 8.56 105.22 21.57 7.40 105.99 21.74 7.98 105.61 21.65 3 0 13.59 -999 ? O3 SO4 B2006 >ILE~B 190 13.87 105.69 20.57 14.77 106.59 21.01 14.32 106.14 20.79 3 0 18.34 -999 ? O1 SO4 B2006 >LYS~B 191 13.70 101.46 19.06 16.81 97.28 20.47 15.26 99.37 19.76 2 0 21.35 -999 ? O4 SO4 A2003 >TYR~B 192 7.87 100.74 16.89 5.77 99.93 15.25 6.82 100.34 16.07 3 0 16.57 -999 ? O4 SO4 A2003 >ILE~B 193 11.02 105.51 15.68 10.56 106.79 15.88 10.79 106.15 15.78 3 0 18.44 -999 ? CL CL B5001 >ASP~B 194 15.77 103.68 15.31 15.69 105.67 16.16 15.73 104.67 15.73 2 0 22.22 -999 ? O1 SO4 B2006 >SER~B 195 14.14 99.71 13.45 12.59 98.69 14.88 13.37 99.20 14.17 2 0 18.51 -999 ? O1 SO4 A2003 >ARG.B 196 8.39 102.77 11.01 9.64 105.60 10.86 9.01 104.18 10.93 2 0 20.33 -999 ? CL CL B5001