REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 23-OCT-09 3KDR COMPND HK97 FAMILY PHAGE PORTAL PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CORYNEBACTERIUM DIPHTHERIAE; SOURCE 3 ORGANISM_TAXID: 1717; SOURCE 4 STRAIN: NCTC13129; SOURCE 5 GENE: DIP1825; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR B.NOCEK,A.J.STEIN,R.MULLIGAN,E.DUGGAN,J.ABDULLAH,A.JOACHIMIAK,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 96 8 HET MSE A 103 8 HET MSE A 156 8 HET MSE A 244 8 HET MSE A 265 8 HET MSE A 290 8 HET MSE A 302 8 HET MSE A 314 8 HET MSE B 96 8 HET MSE B 103 8 HET MSE B 156 8 HET MSE B 244 8 HET MSE B 265 8 HET MSE B 290 8 HET MSE B 302 8 HET MSE B 314 8 HET MSE C 96 8 HET MSE C 103 8 HET MSE C 156 8 HET MSE C 244 8 HET MSE C 265 8 HET MSE C 290 8 HET MSE C 302 8 HET MSE C 314 8 HET PO4 A 1 5 HET PO4 C 2 5 HET SO4 C 3 5 HET SO4 B 4 5 HET GOL A 350 6 HET GOL B 2 6 SITE 1 AC1 5 ARG A 50 ASP A 108 PO4 C 2 HIS C 165 SITE 1 AC2 2 PO4 A 1 HIS C 165 SITE 1 AC3 2 GLN C 97 HIS C 133 SITE 1 AC4 5 GLN B 97 HIS B 101 ALA B 105 HIS B 133 SITE 1 AC5 2 HIS A 240 GLU A 241 SITE 1 AC6 2 HIS B 240 GLU B 241 >ALA.A 46 36.29 17.33 102.16 36.24 18.87 102.19 36.27 18.10 102.17 2 0 18.73 -999 ? O4 PO4 A 1 >VAL.A 47 37.01 16.32 98.56 36.14 14.92 97.15 36.57 15.62 97.86 3 0 13.96 -999 ? O4 PO4 A 1 >THR.A 48 39.43 18.93 97.31 39.98 19.63 99.26 39.70 19.28 98.28 2 0 15.43 -999 ? O4 PO4 A 1 >THR~A 49 41.70 17.04 94.93 43.03 16.11 96.32 42.36 16.57 95.63 2 0 10.39 -999 ? O4 PO4 A 1 >ARG~A 50 42.35 14.60 88.17 43.81 16.19 86.04 43.08 15.40 87.10 2 0 -4.46 -999 ? O2 PO4 A 1s >ALA~A 51 42.48 11.99 93.22 43.69 11.80 94.01 43.08 11.90 93.62 2 0 6.52 -999 ? O4 PO4 A 1 >GLU~A 52 40.89 13.23 97.79 40.96 15.08 98.94 40.93 14.15 98.37 2 0 12.68 -999 ? O4 PO4 A 1 >ALA~A 53 37.11 13.09 93.28 37.17 14.26 92.32 37.14 13.67 92.80 2 0 9.40 -999 ? O2 PO4 A 1 >LEU~A 54 39.19 10.14 90.33 39.63 10.94 88.33 39.41 10.54 89.33 3 0 5.51 -999 ? O2 PO4 A 1 >THR.A 55 37.14 7.76 93.88 38.37 8.28 95.55 37.75 8.02 94.71 2 0 10.35 -999 ? O4 PO4 A 1 >ILE~A 56 32.85 10.05 93.56 32.38 11.03 94.12 32.61 10.54 93.84 3 0 13.55 -999 ? O2 PO4 A 1 >PRO~A 57 32.14 4.59 92.51 32.40 6.52 91.46 32.27 5.56 91.99 3 0 14.08 -999 ? O4 PO4 A 1 >ALA~A 58 29.93 8.59 89.14 28.74 9.29 89.82 29.33 8.94 89.48 2 0 15.43 -999 ? O2 PO4 A 1 >VAL~A 59 32.71 11.13 88.88 33.60 12.61 90.17 33.16 11.87 89.52 3 0 10.93 -999 ? O2 PO4 A 1 >LEU~A 60 35.40 7.25 87.81 37.25 6.34 87.20 36.32 6.80 87.50 3 0 8.58 -999 ? O3 PO4 A 1 >ARG~A 61 30.52 5.38 83.22 29.58 4.23 80.47 30.05 4.80 81.85 2 0 16.40 -999 ? O3 PO4 A 1 >ALA~A 62 31.24 10.93 83.97 30.70 12.01 84.88 30.97 11.47 84.43 2 0 12.74 -999 ? O2 PO4 A 1 >ARG~A 63 37.91 10.90 83.80 40.35 9.70 82.38 39.13 10.30 83.09 2 0 4.99 -999 ? O2 PO4 A 1 >ASN~A 64 35.40 7.40 81.46 36.63 6.71 83.12 36.01 7.05 82.29 2 0 8.48 -999 ? O3 PO4 A 1 >LEU~A 65 31.23 9.77 79.34 29.79 8.15 79.35 30.51 8.96 79.34 3 0 14.67 -999 ? O2 PO4 A 1 >LEU~A 66 33.59 14.33 79.74 31.94 15.38 80.50 32.76 14.85 80.12 3 0 12.43 -999 ? O2 PO4 A 1 >SER~A 67 37.44 13.21 78.56 38.02 13.96 80.74 37.73 13.59 79.65 2 0 7.68 -999 ? O2 PO4 A 1 >THR~A 68 37.91 9.98 76.59 37.03 8.35 77.59 37.47 9.16 77.09 2 0 10.82 -999 ? O2 PO4 C 2 >THR~A 69 35.40 11.15 74.02 33.27 11.07 73.99 34.34 11.11 74.00 2 0 15.54 -999 ? O2 PO4 A 1 >VAL~A 70 37.32 14.32 73.39 37.57 16.35 74.20 37.45 15.34 73.79 3 0 13.83 -999 ? O2 PO4 A 1 >ALA~A 71 40.56 12.36 73.24 41.11 11.53 74.36 40.84 11.95 73.80 2 0 10.44 -999 ? O2 PO4 C 2 >ARG~A 72 37.30 6.99 71.83 35.17 5.86 69.96 36.24 6.42 70.89 2 0 17.18 -999 ? O2 PO4 C 2 >THR.A 73 38.00 12.79 68.30 36.15 13.72 68.56 37.08 13.25 68.43 2 0 18.35 -999 ? O2 PO4 C 2 >PRO.A 74 39.26 12.19 64.34 39.67 13.67 65.89 39.46 12.93 65.12 3 0 19.44 -999 ? O2 PO4 C 2 >LEU^A 75 42.33 18.22 65.69 42.30 19.41 67.43 42.32 18.82 66.56 3 0 19.70 -999 ? O2 PO4 C 2 >VAL^A 76 40.81 18.02 61.28 39.14 17.43 60.04 39.97 17.73 60.66 3 0 24.80 -999 ? O2 PO4 C 2 >CYH^A 77 41.67 20.78 58.83 43.33 23.03 59.08 42.50 21.91 58.96 2 0 26.45 -999 ? O1 SO4 B 4 >ASP.A 78 39.59 23.28 55.25 37.58 22.67 54.87 38.59 22.97 55.06 2 0 29.38 -999 ? O1 SO4 B 4 >GLY.A 79 44.13 22.97 54.68 43.89 22.28 55.12 44.01 22.63 54.90 1 0 30.34 -999 ? O1 SO4 B 4 >THR.A 80 47.11 20.86 55.68 48.91 21.46 54.52 48.01 21.16 55.10 2 0 30.97 -999 ? O1 PO4 C 2 >LEU.A 81 47.44 18.37 59.77 45.62 17.53 60.46 46.53 17.95 60.12 3 0 24.47 -999 ? O2 PO4 C 2 >PRO.A 82 47.40 22.96 62.30 48.87 21.61 61.33 48.13 22.28 61.81 3 0 24.87 -999 ? O1 PO4 C 2 >PRO.A 83 53.59 21.34 61.39 51.96 20.23 62.37 52.77 20.79 61.88 3 0 24.36 -999 ? O1 PO4 C 2 >PHE.A 84 50.30 21.35 67.16 47.96 22.76 66.86 49.13 22.05 67.01 3 0 20.47 -999 ? O1 PO4 C 2 >VAL.A 85 48.39 17.68 65.74 46.55 18.17 64.79 47.47 17.92 65.27 3 0 19.77 -999 ? O1 PO4 C 2 >PRO.A 86 50.58 15.21 62.83 49.67 14.97 64.88 50.13 15.09 63.85 3 0 20.04 -999 ? O1 PO4 C 2 >VAL.A 87 52.82 14.62 67.14 54.68 15.45 66.33 53.75 15.03 66.74 3 0 17.92 -999 ? O1 PO4 C 2 >ALA.A 88 52.93 15.15 70.88 52.01 14.37 71.84 52.47 14.76 71.36 2 0 12.66 -999 ? O1 PO4 C 2 >ALA.A 89 56.15 13.60 72.25 56.24 12.47 73.23 56.20 13.04 72.74 2 0 12.64 -999 ? O1 PO4 C 2 >PRO.A 90 60.26 14.23 71.40 58.53 13.35 70.35 59.40 13.79 70.87 3 0 16.67 -999 ? O1 PO4 C 2 >PRO.A 91 59.91 10.44 66.61 59.88 10.39 68.81 59.89 10.42 67.71 3 0 18.87 -999 ? O1 PO4 C 2 >GLY.A 92 61.19 7.75 71.77 60.76 7.22 71.20 60.98 7.48 71.49 1 0 16.73 -999 ? O1 PO4 C 2 >ALA.A 93 61.58 4.25 72.95 63.07 3.94 73.07 62.33 4.09 73.01 2 0 18.12 -999 ? O1 PO4 C 2 >ALA.A 94 59.76 2.89 75.97 60.58 2.53 77.17 60.17 2.71 76.57 2 0 14.70 -999 ? O1 PO4 C 2 >THR.A 95 57.02 5.29 77.01 56.27 5.70 78.96 56.65 5.50 77.99 2 0 9.14 -999 ? O1 PO4 C 2 >MET?A 96 55.95 8.73 75.75 56.07 6.41 73.11 56.01 7.57 74.43 2 0 12.55 -999 ? O1 PO4 C 2 >GLN.A 97 51.58 12.99 76.04 51.53 14.90 76.88 51.56 13.94 76.46 2 0 8.72 -999 ? O1 PO4 C 2 >THR~A 98 50.88 10.04 72.67 49.90 8.18 73.04 50.39 9.11 72.85 2 0 10.04 -999 ? O2 PO4 C 2 >PRO~A 99 49.77 12.20 69.12 49.08 12.10 71.21 49.43 12.15 70.16 3 0 13.16 -999 ? O1 PO4 C 2 >PHE~A 100 44.33 8.73 73.16 42.23 7.73 74.69 43.28 8.23 73.92 3 0 9.24 -999 ? O2 PO4 C 2 >HIS~A 101 47.76 8.86 76.71 47.27 6.82 76.81 47.51 7.84 76.76 3 0 5.84 -999 ? O2 PO4 C 2 >ARG~A 102 49.35 17.28 72.99 49.34 17.09 69.90 49.34 17.18 71.44 2 0 15.26 -999 ? O1 PO4 C 2 >MET?A 103 44.19 15.45 74.69 42.61 17.83 73.15 43.40 16.64 73.92 2 0 14.00 -999 ? O2 PO4 A 1 >LEU~A 104 43.36 11.75 77.73 42.14 10.19 78.68 42.75 10.97 78.20 3 0 6.48 -999 ? O2 PO4 C 2 >ALA~A 105 45.15 14.95 79.93 46.65 14.90 79.99 45.90 14.93 79.96 2 0 6.76 -999 ? O1 PO4 C 2 >THR~A 106 44.15 18.33 78.60 44.91 19.33 76.93 44.53 18.83 77.77 2 0 11.72 -999 ? O2 PO4 A 1 >ALA~A 107 40.45 17.52 78.83 39.80 16.38 78.18 40.13 16.95 78.50 2 0 9.57 -999 ? O2 PO4 A 1 >ASP~A 108 41.70 15.42 82.93 40.98 13.48 82.55 41.34 14.45 82.74 2 0 -4.36 -999 ? O2 PO4 A 1s >ASP~A 109 44.00 20.07 82.60 45.80 19.29 83.45 44.90 19.68 83.02 2 0 8.23 -999 ? O2 PO4 A 1 >LEU~A 110 39.73 21.84 80.31 40.69 23.21 78.95 40.21 22.52 79.63 3 0 12.79 -999 ? O2 PO4 A 1 >LEU~A 111 37.06 18.52 83.14 35.48 17.19 83.53 36.27 17.85 83.33 3 0 9.70 -999 ? O2 PO4 A 1 >PHE~A 112 39.01 17.33 87.49 37.69 14.94 87.73 38.35 16.14 87.61 3 0 6.95 -999 ? O2 PO4 A 1 >ASN~A 113 42.28 22.68 87.18 42.75 21.39 88.75 42.52 22.03 87.96 2 0 10.11 -999 ? O2 PO4 A 1 >GLY~A 114 39.46 25.14 84.30 40.18 24.83 84.24 39.82 24.99 84.27 1 0 11.90 -999 ? O3 SO4 B 4 >VAL^A 115 42.88 25.59 82.59 43.54 26.88 84.13 43.21 26.24 83.36 3 0 11.85 -999 ? O3 SO4 B 4 >ALA^A 116 45.59 23.49 80.95 44.88 22.37 80.19 45.23 22.93 80.57 2 0 12.07 -999 ? O2 PO4 A 1 >CYH^A 117 49.01 23.88 79.41 51.38 25.31 79.66 50.20 24.60 79.53 2 0 16.21 -999 ? O1 PO4 A 1 >TRP^A 118 48.69 20.87 76.02 47.33 20.57 72.40 48.01 20.72 74.21 3 0 14.46 -999 ? O1 PO4 C 2 >ALA^A 119 54.81 22.89 76.30 55.82 22.14 77.11 55.31 22.52 76.71 2 0 15.77 -999 ? O1 PO4 C 2 >LEU^A 120 54.96 25.22 72.18 52.86 25.59 72.02 53.91 25.40 72.10 3 0 20.11 -999 ? O1 PO4 C 2 >ASP^A 121 58.33 21.23 70.03 60.16 20.88 69.01 59.24 21.06 69.52 2 0 21.39 -999 ? O1 PO4 C 2 >ARG^A 122 56.99 28.42 68.86 54.03 29.18 69.31 55.51 28.80 69.08 2 0 22.12 -999 ? O3 SO4 B 4 >ASP.A 123 60.52 24.55 63.20 59.32 25.92 62.05 59.92 25.23 62.63 2 0 28.72 -999 ? O1 PO4 C 2 >SER.A 125 60.71 29.50 61.57 58.58 29.37 60.39 59.64 29.44 60.98 2 0 30.75 -999 ? O1 SO4 B 4 >GLY.A 126 58.83 29.75 64.89 58.55 29.30 64.29 58.69 29.53 64.59 1 0 28.11 -999 ? O1 SO4 B 4 >THR.A 127 55.90 27.43 64.22 55.66 27.21 61.99 55.78 27.32 63.10 2 0 28.32 -999 ? O1 SO4 B 4 >CYH^A 128 54.74 24.72 66.58 53.59 23.57 68.82 54.17 24.14 67.70 2 0 20.68 -999 ? O1 PO4 C 2 >ILE^A 129 56.95 21.15 64.43 57.96 21.12 64.36 57.45 21.13 64.40 3 0 23.67 -999 ? O1 PO4 C 2 >GLY^A 130 55.05 19.43 68.53 55.00 20.28 68.66 55.03 19.86 68.60 1 0 18.72 -999 ? O1 PO4 C 2 >ALA^A 131 53.25 19.98 71.81 51.99 20.83 71.59 52.62 20.40 71.70 2 0 16.53 -999 ? O1 PO4 C 2 >ILE^A 132 54.77 17.71 75.47 55.91 17.01 75.54 55.34 17.36 75.51 3 0 12.78 -999 ? O1 PO4 C 2 >HIS^A 133 48.96 17.73 79.36 48.23 17.91 81.32 48.59 17.82 80.34 3 0 8.86 -999 ? O1 PO4 A 1 >ILE.A 134 53.53 20.26 81.11 54.17 21.39 80.69 53.85 20.83 80.90 3 0 12.76 -999 ? O1 PO4 C 2 >PRO~A 135 52.66 16.79 84.58 51.55 18.65 84.01 52.11 17.72 84.29 3 0 9.03 -999 ? O1 PO4 A 1 >LEU~A 136 48.15 21.50 87.03 46.17 21.51 86.19 47.16 21.50 86.61 3 0 10.35 -999 ? O1 PO4 A 1 >ASP~A 137 51.92 20.00 90.47 52.03 18.20 89.41 51.97 19.10 89.94 2 0 9.95 -999 ? O1 PO4 A 1 >THR.A 138 54.61 22.07 87.11 54.78 20.40 85.78 54.69 21.23 86.44 2 0 12.70 -999 ? O1 PO4 A 1 >TRP^A 139 51.25 23.81 84.03 48.59 26.60 83.52 49.92 25.20 83.77 3 0 14.61 -999 ? O1 PO4 A 1 >ILE^A 141 49.74 32.03 85.10 48.67 32.55 84.42 49.21 32.29 84.76 3 0 12.40 -999 ? O3 SO4 B 4 >GLU.A 143 54.10 39.10 87.49 55.61 40.59 87.02 54.86 39.84 87.26 2 0 18.71 -999 ? O3 SO4 B 4 >THR.A 145 54.21 35.64 83.08 55.56 37.12 83.93 54.88 36.38 83.50 2 0 17.74 -999 ? O3 SO4 B 4 >VAL^A 146 54.34 31.86 83.06 53.20 30.76 81.60 53.77 31.31 82.33 3 0 16.79 -999 ? O3 SO4 B 4 >ARG^A 147 56.91 31.78 88.20 59.75 32.91 88.60 58.33 32.34 88.40 2 0 23.05 -999 ? O3 SO4 B 4 >VAL^A 148 57.40 26.02 84.50 57.78 25.53 82.47 57.59 25.78 83.48 3 0 18.68 -999 ? O1 PO4 C 2 >ASN.A 149 60.35 23.51 86.65 59.60 21.92 85.44 59.98 22.72 86.05 2 0 16.77 -999 ? O1 PO4 C 2 >GLY.A 150 61.06 27.29 88.72 60.87 27.17 87.90 60.96 27.23 88.31 1 0 22.23 -999 ? O1 PO4 A 1 >ALA^A 152 60.12 31.98 83.92 60.44 33.50 84.08 60.28 32.74 84.00 2 0 22.85 -999 ? O3 SO4 B 4 >VAL^A 153 59.48 31.21 80.31 58.29 29.56 79.69 58.88 30.38 80.00 3 0 22.07 -999 ? O3 SO4 B 4 >ASP~A 154 59.70 32.75 75.84 59.14 34.00 74.25 59.42 33.38 75.04 2 0 22.92 -999 ? O3 SO4 B 4 >PRO~A 155 55.15 35.26 76.77 55.74 33.16 76.32 55.45 34.21 76.54 3 0 18.68 -999 ? O3 SO4 B 4 >MET?A 156 55.90 31.38 72.89 54.79 33.00 69.92 55.35 32.19 71.40 2 0 21.35 -999 ? O3 SO4 B 4 >GLU~A 157 59.21 29.03 75.35 60.95 28.30 76.22 60.08 28.66 75.78 2 0 23.54 -999 ? O1 PO4 C 2 >VAL^A 158 53.58 27.29 76.15 53.87 28.25 78.04 53.72 27.77 77.09 3 0 18.97 -999 ? O3 SO4 B 4 >CYH^A 159 50.03 27.10 75.01 48.03 26.40 73.23 49.03 26.75 74.12 2 0 17.16 -999 ? O3 SO4 B 4 >ILE^A 160 47.69 29.12 78.75 48.01 28.81 80.21 47.85 28.97 79.48 3 0 12.99 -999 ? O3 SO4 B 4 >PHE^A 161 44.33 24.73 76.05 45.61 23.41 74.01 44.97 24.07 75.03 3 0 16.31 -999 ? O3 SO4 B 4 >VAL^A 162 41.09 28.26 79.30 40.83 30.33 79.79 40.96 29.30 79.55 3 0 8.57 -999 ? O3 SO4 B 4 >GLY~A 163 38.03 26.09 79.93 37.94 26.89 79.98 37.99 26.49 79.96 1 0 10.97 -999 ? O3 SO4 B 4 >ILE~A 164 33.28 25.67 79.66 32.94 24.23 79.24 33.11 24.95 79.45 3 0 12.66 -999 ? O1 SO4 B 4 >HIS~A 165 33.35 25.45 84.72 33.27 23.35 84.75 33.31 24.40 84.74 3 0 13.28 -999 ? O2 SO4 B 4 >GLY~A 166 36.81 27.50 86.90 36.45 26.80 86.73 36.63 27.15 86.81 1 0 10.37 -999 ? O3 SO4 B 4 >GLY~A 167 36.91 23.72 87.29 36.30 24.10 87.67 36.60 23.91 87.48 1 0 13.71 -999 ? O2 PO4 A 1 >LEU~A 168 34.67 19.69 88.71 33.15 19.12 87.21 33.91 19.41 87.96 3 0 12.40 -999 ? O2 PO4 A 1 >LEU~A 169 39.01 20.98 91.81 40.02 19.04 92.07 39.52 20.01 91.94 3 0 11.03 -999 ? O2 PO4 A 1 >THR~A 170 36.42 24.68 92.73 37.15 26.58 92.11 36.78 25.63 92.42 2 0 14.10 -999 ? O3 SO4 B 4 >HIS~A 171 32.46 25.95 89.93 33.05 27.67 88.89 32.75 26.81 89.41 3 0 12.81 -999 ? O2 SO4 B 4 >ALA~A 172 31.81 20.91 92.74 31.73 19.92 91.61 31.77 20.41 92.17 2 0 15.41 -999 ? O2 PO4 A 1 >SER~A 173 33.78 20.34 95.93 35.11 20.84 97.83 34.45 20.59 96.88 2 0 17.25 -999 ? O2 PO4 A 1 >GLU~A 174 29.23 21.43 99.76 28.04 23.11 100.13 28.64 22.27 99.94 2 0 23.75 -999 ? O2 SO4 B 4 >THR~A 175 28.78 17.78 95.99 27.60 18.40 94.33 28.19 18.09 95.16 2 0 19.17 -999 ? O2 PO4 A 1 >PHE~A 176 33.07 16.11 93.62 33.03 16.56 90.92 33.05 16.34 92.27 3 0 13.07 -999 ? O2 PO4 A 1 >THR~A 177 32.14 15.65 99.43 33.01 16.96 100.80 32.58 16.30 100.11 2 0 18.69 -999 ? O4 PO4 A 1 >ASP~A 178 27.31 15.86 99.58 25.40 14.91 99.79 26.35 15.39 99.68 2 0 23.05 -999 ? O2 PO4 A 1 >ALA~A 179 28.38 12.11 97.44 28.72 12.17 96.02 28.55 12.14 96.73 2 0 17.93 -999 ? O2 PO4 A 1 >ARG~A 180 34.44 10.24 100.50 36.25 12.59 101.32 35.34 11.42 100.91 2 0 16.17 -999 ? O4 PO4 A 1 >ASN~A 181 29.98 12.16 103.43 31.76 13.26 103.77 30.87 12.71 103.60 2 0 20.82 -999 ? O4 PO4 A 1 >LEU~A 182 25.95 10.12 100.62 23.86 10.01 100.45 24.91 10.06 100.54 3 0 23.61 -999 ? O4 PO4 A 1 >VAL~A 183 28.03 6.24 100.59 29.64 5.41 99.37 28.83 5.82 99.98 3 0 20.63 -999 ? O4 PO4 A 1 >ARG~A 184 33.46 7.80 103.78 36.24 8.85 103.08 34.85 8.32 103.43 2 0 17.66 -999 ? O4 PO4 A 1 >ALA~A 185 27.23 6.82 105.94 26.32 7.99 105.72 26.78 7.41 105.83 2 0 20.63 -999 ? O3 GOL A 350 >ALA~A 186 25.20 3.96 104.54 24.81 3.80 103.10 25.01 3.88 103.82 2 0 21.41 -999 ? O3 GOL A 350 >ALA~A 187 28.03 1.58 105.30 29.43 1.62 104.70 28.73 1.60 105.00 2 0 21.98 -999 ? O3 GOL A 350 >VAL~A 189 24.48 2.86 109.24 23.06 4.47 109.03 23.77 3.66 109.14 3 0 15.49 -999 ? O3 GOL A 350 >ALA~A 190 23.31 -0.38 107.73 23.80 -1.02 106.44 23.55 -0.70 107.08 2 0 17.93 -999 ? O3 GOL A 350 >GLN~A 191 25.87 -3.73 109.41 27.19 -5.39 109.49 26.53 -4.56 109.45 2 0 18.05 -999 ? O3 GOL A 350 >ASN~A 192 25.97 0.89 113.81 27.21 -0.77 114.21 26.59 0.06 114.01 2 0 13.47 -999 ? O3 GOL A 350 >PRO~A 193 20.44 0.75 113.41 22.05 2.12 112.80 21.25 1.44 113.11 3 0 10.65 -999 ? O3 GOL A 350 >ALA^A 194 21.73 4.44 116.00 21.53 3.71 117.28 21.63 4.07 116.64 2 0 7.55 -999 ? O3 GOL A 350 >ALA^A 195 23.70 7.68 115.84 23.20 8.98 115.32 23.45 8.33 115.58 2 0 12.36 -999 ? C3 GOL A 350 >LEU^A 196 23.30 9.20 120.09 23.83 10.36 121.88 23.56 9.78 120.99 3 0 10.32 -999 ? O1 GOL B 2 >ILE^A 197 25.14 4.07 122.14 24.40 2.77 121.89 24.77 3.42 122.02 3 0 7.95 -999 ? O3 GOL A 350 >GLU^A 198 21.64 6.72 127.51 20.01 7.90 128.16 20.82 7.31 127.83 2 0 7.42 -999 ? O2 GOL A 350 >LEU^A 199 26.08 3.77 128.81 27.08 2.42 127.52 26.58 3.10 128.16 3 0 10.92 -999 ? O3 GOL A 350 >ARG^A 200 18.66 5.68 131.84 16.60 6.21 129.68 17.63 5.95 130.76 2 0 6.08 -999 ? O2 GOL A 350 >GLN^A 201 24.20 6.06 136.84 25.76 6.11 138.34 24.98 6.09 137.59 2 0 17.83 -999 ? O2 GOL A 350 >THR~A 202 20.22 3.28 136.79 19.75 1.45 135.71 19.98 2.37 136.25 2 0 12.30 -999 ? O1 GOL A 350 >ASN~A 203 22.16 2.05 141.13 24.00 1.49 140.27 23.08 1.77 140.70 2 0 18.28 -999 ? O1 GOL A 350 >ASN~A 204 22.50 6.61 143.60 20.65 5.57 144.04 21.58 6.09 143.82 2 0 20.63 -999 ? O2 GOL A 350 >ALA~A 205 26.81 4.35 142.55 27.26 3.21 141.65 27.03 3.78 142.10 2 0 21.18 -999 ? C2 GOL A 350 >GLN~A 206 29.66 6.51 145.03 29.83 7.59 146.80 29.75 7.05 145.91 2 0 27.20 -999 ? O2 GOL A 350 >LEU~A 207 30.68 6.37 138.07 29.97 4.39 137.99 30.33 5.38 138.03 3 0 20.43 -999 ? O3 GOL A 350 >SER~A 208 34.56 8.33 138.39 36.88 7.70 137.92 35.72 8.02 138.15 2 0 25.57 -999 ? O3 GOL A 350 >PRO~A 209 36.09 11.78 136.33 35.37 9.76 135.82 35.73 10.77 136.07 3 0 24.64 -999 ? O3 GOL A 350 >ASP~A 210 39.07 6.68 135.22 40.62 7.95 134.47 39.84 7.31 134.84 2 0 26.96 -999 ? O3 GOL A 350 >ASP~A 211 34.20 4.58 136.94 35.09 3.69 138.58 34.64 4.14 137.76 2 0 23.90 -999 ? O3 GOL A 350 >VAL~A 212 32.56 5.98 133.25 31.41 7.90 133.06 31.98 6.94 133.15 3 0 18.86 -999 ? O3 GOL A 350 >ASP~A 213 36.74 6.95 131.05 37.29 8.19 129.44 37.02 7.57 130.24 2 0 22.25 -999 ? O3 GOL A 350 >ARG~A 214 39.77 2.05 131.96 40.23 3.01 134.86 40.00 2.53 133.41 2 0 26.01 -999 ? O3 GOL A 350 >ILE~A 215 31.42 2.13 131.68 30.31 2.10 132.61 30.87 2.11 132.14 3 0 16.52 -999 ? O3 GOL A 350 >ILE~A 216 32.41 4.84 127.22 31.68 6.11 126.59 32.05 5.47 126.90 3 0 15.96 -999 ? O3 GOL A 350 >ASN~A 217 36.41 1.69 127.06 37.29 3.65 126.93 36.85 2.67 126.99 2 0 20.65 -999 ? O3 GOL A 350 >GLY~A 218 33.32 -1.73 127.19 33.17 -1.13 126.62 33.25 -1.42 126.91 1 0 16.97 -999 ? O3 GOL A 350 >TYR~A 219 28.30 -0.01 124.13 26.12 -0.52 122.39 27.21 -0.26 123.26 3 0 10.16 -999 ? O3 GOL A 350 >VAL~A 220 32.75 0.62 122.14 33.76 2.49 122.03 33.26 1.56 122.08 3 0 16.11 -999 ? O3 GOL A 350 >ALA~A 221 34.56 -2.70 122.41 35.06 -3.31 123.77 34.81 -3.01 123.09 2 0 18.48 -999 ? O3 GOL A 350 >ALA~A 222 31.46 -4.79 122.01 30.38 -4.94 123.11 30.92 -4.86 122.56 2 0 14.60 -999 ? O3 GOL A 350 >ARG~A 223 28.09 0.34 118.53 26.89 3.06 117.67 27.49 1.70 118.10 2 0 11.20 -999 ? O3 GOL A 350 >GLY~A 225 32.69 -7.44 118.45 33.16 -7.08 119.01 32.93 -7.26 118.73 1 0 18.35 -999 ? O3 GOL A 350 >ASN~A 227 31.82 -11.31 124.35 33.51 -11.18 125.72 32.66 -11.25 125.04 2 0 20.73 -999 ? O3 GOL A 350 >SER~A 228 30.23 -11.53 119.65 30.39 -13.94 119.57 30.31 -12.74 119.61 2 0 20.43 -999 ? O3 GOL A 350 >GLY~A 229 28.99 -8.08 120.50 28.95 -8.82 120.90 28.97 -8.45 120.70 1 0 15.27 -999 ? O3 GOL A 350 >VAL^A 230 27.97 -9.11 124.00 27.55 -11.14 124.64 27.76 -10.13 124.32 3 0 15.62 -999 ? O3 GOL A 350 >GLY^A 231 28.10 -6.37 126.72 27.52 -7.04 126.84 27.81 -6.71 126.78 1 0 13.86 -999 ? O3 GOL A 350 >PHE^A 232 27.19 -7.71 132.71 25.83 -7.91 135.20 26.51 -7.81 133.95 3 0 17.06 -999 ? O3 GOL A 350 >SER^A 233 24.75 -4.20 131.98 23.86 -2.90 130.17 24.31 -3.55 131.08 2 0 10.69 -999 ? O3 GOL A 350 >SER~A 234 25.57 -4.14 135.67 27.67 -3.51 134.78 26.62 -3.82 135.23 2 0 16.53 -999 ? O3 GOL A 350 >SER~A 235 22.25 -3.62 137.54 22.48 -5.74 138.50 22.37 -4.68 138.02 2 0 17.07 -999 ? O1 GOL A 350 >GLY~A 236 22.82 0.05 137.49 23.01 -0.39 136.82 22.91 -0.17 137.15 1 0 15.25 -999 ? O1 GOL A 350 >LEU^A 237 24.68 -0.15 133.15 26.16 1.18 132.41 25.42 0.52 132.78 3 0 12.86 -999 ? O3 GOL A 350 >GLU^A 238 18.67 0.12 131.94 16.80 1.10 132.27 17.74 0.61 132.11 2 0 8.05 -999 ? O1 GOL A 350 >VAL^A 239 21.82 0.70 127.04 23.17 -0.42 125.77 22.49 0.14 126.40 3 0 6.45 -999 ? O3 GOL A 350 >HIS^A 240 18.05 3.50 126.97 17.12 2.82 128.71 17.58 3.16 127.84 3 0 -4.36 -999 ? C2 GOL A 350s >GLU^A 241 20.54 1.49 120.28 19.70 -0.11 119.23 20.12 0.69 119.76 2 0 -4.70 -999 ? O3 GOL A 350s >HIS^A 242 18.87 7.93 122.46 18.29 7.46 124.41 18.58 7.70 123.44 3 0 5.17 -999 ? O2 GOL A 350 >GLU^A 243 20.17 10.78 117.75 20.25 12.62 116.83 20.21 11.70 117.29 2 0 9.96 -999 ? O1 GOL B 2 >MET?A 244 17.93 6.06 114.43 18.00 3.24 116.23 17.97 4.65 115.33 2 0 6.90 -999 ? C3 GOL A 350 >ALA^A 245 19.08 6.69 110.89 20.22 5.91 110.27 19.65 6.30 110.58 2 0 13.69 -999 ? C3 GOL A 350 >LYS^A 246 16.61 7.58 108.15 12.49 9.05 110.53 14.55 8.32 109.34 2 0 12.67 -999 ? C1 GOL B 2 >GLU^A 247 15.58 3.11 106.03 15.00 1.09 105.77 15.29 2.10 105.90 2 0 17.06 -999 ? C3 GOL A 350 >ASN^A 248 13.55 6.68 102.85 12.26 5.02 103.18 12.91 5.85 103.02 2 0 20.15 -999 ? C3 GOL A 350 >LEU^A 249 16.68 10.55 104.15 17.02 12.57 104.49 16.85 11.56 104.32 3 0 19.32 -999 ? O1 GOL B 2 >LEU^A 250 20.55 6.76 103.61 22.02 7.23 105.08 21.28 7.00 104.34 3 0 19.75 -999 ? C3 GOL A 350 >ILE^A 251 17.49 4.64 99.78 16.79 3.53 99.81 17.14 4.08 99.80 3 0 23.07 -999 ? C3 GOL A 350 >GLU^A 252 14.79 8.41 98.46 14.21 7.49 96.65 14.50 7.95 97.56 2 0 26.57 -999 ? O1 GOL B 2 >GLY^A 253 20.05 10.73 98.73 20.07 10.03 98.34 20.06 10.38 98.53 1 0 25.37 -999 ? O1 GOL B 2 >ARG^A 254 24.06 4.93 97.25 26.18 2.73 97.38 25.12 3.83 97.32 2 0 22.33 -999 ? O4 PO4 A 1 >ASN^A 255 19.32 8.07 93.37 18.92 8.34 91.31 19.12 8.21 92.34 2 0 25.34 -999 ? O2 PO4 A 1 >ALA^A 256 20.23 12.36 94.25 19.64 12.97 95.44 19.93 12.66 94.84 2 0 25.70 -999 ? O2 PO4 A 1 >ALA^A 257 23.96 12.67 94.79 24.80 11.91 95.81 24.38 12.29 95.30 2 0 21.16 -999 ? O2 PO4 A 1 >ALA^A 258 24.69 10.91 91.57 24.19 9.55 91.29 24.44 10.23 91.43 2 0 20.12 -999 ? O2 PO4 A 1 >VAL^A 259 22.32 13.14 89.64 20.15 13.11 89.39 21.23 13.12 89.52 3 0 22.54 -999 ? O2 PO4 A 1 >ASP^A 260 24.08 16.50 92.68 22.38 17.73 93.31 23.23 17.11 92.99 2 0 23.14 -999 ? O2 PO4 A 1 >VAL^A 261 27.33 14.80 89.96 28.79 13.21 90.53 28.06 14.00 90.24 3 0 16.16 -999 ? O2 PO4 A 1 >ALA^A 262 25.95 14.46 86.43 24.79 13.67 85.99 25.37 14.06 86.21 2 0 18.72 -999 ? O2 PO4 A 1 >ARG^A 263 21.52 18.53 88.70 18.99 17.88 90.19 20.25 18.20 89.44 2 0 25.57 -999 ? O2 PO4 A 1 >ALA^A 264 27.99 19.34 87.68 28.71 19.00 88.99 28.35 19.17 88.33 2 0 16.71 -999 ? O2 PO4 A 1 >MET?A 265 29.80 17.45 84.97 32.10 14.72 86.95 30.95 16.08 85.96 2 0 11.76 -999 ? O2 PO4 A 1 >ASN^A 266 28.29 19.27 81.49 27.27 20.73 80.42 27.78 20.00 80.95 2 0 18.67 -999 ? O2 SO4 B 4 >VAL^A 267 26.25 14.88 81.50 27.83 13.48 81.40 27.04 14.18 81.45 3 0 17.10 -999 ? O2 PO4 A 1 >PRO^A 268 22.68 13.64 79.24 23.41 13.66 81.30 23.05 13.65 80.27 3 0 21.17 -999 ? O2 PO4 A 1 >ALA^A 269 22.03 11.48 84.61 21.03 11.82 85.69 21.53 11.65 85.15 2 0 22.38 -999 ? O2 PO4 A 1 >ALA^A 270 20.88 8.48 82.44 19.91 8.48 81.30 20.40 8.48 81.87 2 0 24.14 -999 ? O2 PO4 A 1 >PHE^A 271 24.68 9.55 78.96 23.73 9.91 76.37 24.21 9.73 77.67 3 0 20.93 -999 ? O2 PO4 A 1 >ILE^A 272 26.66 8.55 85.27 26.95 9.75 85.81 26.80 9.15 85.54 3 0 16.81 -999 ? O2 PO4 A 1 >ASP^A 273 23.69 3.98 85.36 23.69 2.88 83.58 23.69 3.43 84.47 2 0 21.69 -999 ? O3 PO4 A 1 >ALA^A 274 21.37 7.58 87.81 21.81 8.94 88.05 21.59 8.26 87.93 2 0 21.91 -999 ? O2 PO4 A 1 >THR^A 275 17.60 7.53 87.98 16.32 6.08 88.97 16.96 6.80 88.48 2 0 27.87 -999 ? O2 PO4 A 1 >VAL^A 276 15.05 10.16 87.09 15.70 11.87 85.98 15.37 11.01 86.53 3 0 28.06 -999 ? O2 PO4 A 1 >GLY^A 277 11.41 9.29 87.94 11.83 9.35 87.27 11.62 9.32 87.61 1 0 32.17 -999 ? O2 PO4 A 1 >GLN^A 284 18.04 6.96 72.79 19.21 8.73 72.93 18.62 7.85 72.86 2 0 27.55 -999 ? O2 PO4 A 1 >ASN^A 285 21.01 2.84 68.30 20.32 4.44 67.10 20.67 3.64 67.70 2 0 30.57 -999 ? O2 PO4 A 1 >ALA^A 286 24.85 3.89 70.22 25.97 2.97 69.82 25.41 3.43 70.02 2 0 24.82 -999 ? O2 PO4 C 2 >ALA^A 287 24.76 6.45 67.45 24.28 6.24 66.07 24.52 6.35 66.76 2 0 27.84 -999 ? O2 PO4 C 2 >SER^A 288 22.08 8.61 69.19 20.27 7.37 68.55 21.17 7.99 68.87 2 0 29.16 -999 ? O2 PO4 A 1 >ARG^A 289 23.43 5.06 74.16 24.38 5.18 77.09 23.91 5.12 75.63 2 0 21.92 -999 ? O2 PO4 A 1 >MET?A 290 27.11 9.60 71.07 30.25 9.48 71.47 28.68 9.54 71.27 2 0 19.55 -999 ? O2 PO4 A 1 >ILE^A 291 24.26 12.29 68.36 23.92 12.52 66.89 24.09 12.40 67.62 3 0 26.50 -999 ? O2 PO4 A 1 >GLU^A 292 22.17 12.48 74.55 20.99 14.16 74.61 21.58 13.32 74.58 2 0 25.15 -999 ? O2 PO4 A 1 >LEU^A 293 27.61 11.80 74.76 29.01 11.38 76.35 28.31 11.59 75.56 3 0 18.22 -999 ? O2 PO4 A 1 >VAL^A 294 28.59 15.22 72.06 29.72 14.69 70.23 29.16 14.95 71.14 3 0 20.66 -999 ? O2 PO4 A 1 >THR^A 295 25.98 17.93 71.45 24.25 17.98 70.23 25.11 17.95 70.84 2 0 24.93 -999 ? O1 SO4 B 4 >PHE^A 296 22.97 18.73 74.89 20.81 19.08 73.20 21.89 18.90 74.04 3 0 24.24 -999 ? O1 SO4 B 4 >GLY^A 297 28.21 16.89 76.86 28.34 17.39 76.28 28.28 17.14 76.57 1 0 18.34 -999 ? O2 PO4 A 1 >VAL^A 298 31.42 17.48 75.10 32.57 15.68 74.72 31.99 16.58 74.91 3 0 16.47 -999 ? O2 PO4 A 1 >GLU^A 299 29.80 19.79 70.30 31.11 20.54 68.73 30.46 20.17 69.52 2 0 21.00 -999 ? O1 SO4 B 4 >PRO^A 300 29.66 21.89 76.30 31.28 22.31 74.81 30.47 22.10 75.56 3 0 16.91 -999 ? O1 SO4 B 4 >LEU^A 301 35.47 20.34 76.48 35.30 20.00 78.60 35.38 20.17 77.54 3 0 14.23 -999 ? O2 PO4 A 1 >MET?A 302 35.80 21.08 72.24 34.04 17.61 70.42 34.92 19.35 71.33 2 0 18.89 -999 ? O2 PO4 A 1 >SER^A 303 34.72 24.62 71.52 32.38 24.55 70.95 33.55 24.59 71.23 2 0 16.28 -999 ? O1 SO4 B 4 >ALA^A 304 37.04 26.00 74.22 36.99 25.69 75.66 37.01 25.84 74.94 2 0 12.37 -999 ? O1 SO4 B 4 >ILE^A 305 40.07 22.44 73.02 40.47 21.28 73.48 40.27 21.86 73.25 3 0 16.38 -999 ? O2 PO4 A 1 >GLU^A 306 37.65 23.35 68.08 35.66 23.01 67.43 36.65 23.18 67.76 2 0 19.20 -999 ? O1 SO4 B 4 >ALA^A 307 39.19 28.57 70.29 38.36 29.18 71.42 38.78 28.87 70.86 2 0 12.13 -999 ? O1 SO4 B 4 >ARG^A 308 44.73 29.21 73.65 47.52 30.00 72.68 46.12 29.61 73.16 2 0 15.17 -999 ? O1 SO4 B 4 >LEU^A 309 43.65 24.87 68.60 44.69 23.23 69.57 44.17 24.05 69.08 3 0 18.88 -999 ? O1 SO4 B 4 >ASN^A 310 41.24 28.75 65.93 40.83 27.09 64.74 41.04 27.92 65.33 2 0 19.10 -999 ? O1 SO4 B 4 >GLN^A 311 44.16 31.59 69.54 43.32 33.50 69.99 43.74 32.55 69.76 2 0 12.95 -999 ? O1 SO4 B 4 >PRO^A 312 46.99 34.63 65.25 47.57 32.57 65.71 47.28 33.60 65.48 3 0 18.72 -999 ? O1 SO4 B 4 >ASP^A 313 50.98 31.35 69.15 49.29 31.33 70.37 50.13 31.34 69.76 2 0 17.20 -999 ? O1 SO4 B 4 >MET?A 314 49.19 27.76 67.02 50.08 26.46 69.89 49.64 27.11 68.46 2 0 20.16 -999 ? O1 SO4 B 4 >HIS^A 315 45.56 26.76 62.41 44.91 26.13 60.52 45.23 26.44 61.46 3 0 23.42 -999 ? O1 SO4 B 4 >ALA^A 316 48.55 30.38 61.02 49.83 30.26 60.21 49.19 30.32 60.61 2 0 25.13 -999 ? O1 SO4 B 4 >ASP^A 317 45.93 28.74 57.40 45.23 29.45 55.53 45.58 29.10 56.46 2 0 27.46 -999 ? O1 SO4 B 4 >HIS^A 318 43.25 31.54 62.94 43.03 33.57 63.43 43.14 32.55 63.19 3 0 19.01 -999 ? O1 SO4 B 4 >LEU^A 319 41.76 34.05 59.17 43.96 34.63 58.83 42.86 34.34 59.00 3 0 22.51 -999 ? O1 SO4 B 4 >ALA^A 320 40.73 30.92 56.29 41.78 31.02 55.19 41.25 30.97 55.74 2 0 26.49 -999 ? O1 SO4 B 4 >ASN^A 321 42.14 26.48 56.54 41.75 26.58 54.47 41.94 26.53 55.50 2 0 28.50 -999 ? O1 SO4 B 4 >PRO^A 322 37.92 27.20 60.28 40.14 26.89 60.26 39.03 27.05 60.27 3 0 22.67 -999 ? O1 SO4 B 4 >LEU^A 323 42.06 23.67 64.00 43.74 22.46 63.60 42.90 23.06 63.80 3 0 22.66 -999 ? O1 SO4 B 4 >PHE^A 325 37.59 18.57 68.53 39.48 18.94 70.52 38.54 18.75 69.52 3 0 18.33 -999 ? O2 PO4 A 1 >ASP^A 326 36.46 15.40 62.82 35.42 14.74 61.09 35.94 15.07 61.95 2 0 25.09 -999 ? O2 PO4 C 2 >PRO^A 327 32.15 16.31 66.36 33.31 14.60 65.57 32.73 15.45 65.97 3 0 22.78 -999 ? O2 PO4 A 1 >ALA^A 328 31.53 12.58 62.74 31.37 13.22 61.43 31.45 12.90 62.08 2 0 26.55 -999 ? O2 PO4 C 2 >ALA^A 329 34.63 10.35 62.92 36.09 10.73 63.13 35.36 10.54 63.02 2 0 22.24 -999 ? O2 PO4 C 2 >LEU^A 330 32.82 9.66 67.42 33.89 10.36 69.10 33.36 10.01 68.26 3 0 19.60 -999 ? O2 PO4 C 2 >LEU^A 331 29.07 8.88 63.92 27.51 9.73 65.17 28.29 9.30 64.54 3 0 25.73 -999 ? O2 PO4 C 2 >ASP^A 332 33.00 7.12 60.56 32.14 8.62 59.34 32.57 7.87 59.95 2 0 27.36 -999 ? O2 PO4 C 2 >ALA^A 333 33.94 4.28 63.81 34.66 4.80 65.03 34.30 4.54 64.42 2 0 21.47 -999 ? O2 PO4 C 2 >ILE^A 334 29.34 3.34 65.38 28.27 3.65 66.36 28.81 3.49 65.87 3 0 24.85 -999 ? O2 PO4 C 2 >PRO^A 335 31.62 -1.49 65.06 30.52 -0.13 63.75 31.07 -0.81 64.40 3 0 25.52 -999 ? O2 PO4 C 2 >THR^A 336 27.17 -1.38 61.19 27.76 -0.41 59.29 27.47 -0.90 60.24 2 0 31.14 -999 ? O2 PO4 C 2 >ALA^B 46 22.87 33.34 101.99 22.28 34.70 101.92 22.58 34.02 101.95 2 0 23.55 -999 ? O2 SO4 B 4 >VAL^B 47 24.01 32.62 98.48 23.98 30.89 97.16 24.00 31.76 97.82 3 0 19.87 -999 ? O2 SO4 B 4 >THR^B 48 24.76 36.11 97.23 25.10 37.09 99.11 24.93 36.60 98.17 2 0 19.50 -999 ? O2 SO4 B 4 >THR^B 49 27.66 35.56 94.87 29.22 35.49 96.27 28.44 35.52 95.57 2 0 15.14 -999 ? O2 SO4 B 4 >ARG^B 50 28.61 34.57 88.15 29.65 36.60 86.12 29.13 35.59 87.13 2 0 6.88 -999 ? O2 SO4 B 4 >ALA^B 51 30.87 31.60 93.10 32.04 32.09 93.95 31.45 31.85 93.53 2 0 12.95 -999 ? O2 SO4 B 4 >GLU^B 52 28.66 31.58 97.95 28.20 33.45 98.93 28.43 32.51 98.44 2 0 18.29 -999 ? O2 SO4 B 4 >ALA^B 53 25.69 29.90 93.09 25.13 30.85 92.11 25.41 30.38 92.60 2 0 15.49 -999 ? O2 SO4 B 4 >LEU^B 54 29.13 28.28 90.18 29.09 29.10 88.20 29.11 28.69 89.19 3 0 12.60 -999 ? O2 SO4 B 4 >THR^B 55 28.39 25.31 93.80 29.11 26.24 95.61 28.75 25.78 94.70 2 0 18.23 -999 ? O2 SO4 B 4 >ILE^B 56 23.54 25.11 93.47 22.52 25.71 94.11 23.03 25.41 93.79 3 0 20.56 -999 ? O2 SO4 B 4 >PRO^B 57 25.67 20.12 92.29 24.83 21.89 91.30 25.25 21.00 91.80 3 0 21.26 -999 ? O2 PO4 A 1 >ALA^B 58 21.58 22.45 89.11 20.29 22.56 89.83 20.93 22.51 89.47 2 0 22.41 -999 ? O2 SO4 B 4 >VAL^B 59 22.73 26.05 88.82 22.83 27.74 90.10 22.78 26.90 89.46 3 0 17.84 -999 ? O2 SO4 B 4 >LEU^B 60 27.07 24.19 87.83 29.10 24.21 87.17 28.08 24.20 87.50 3 0 15.86 -999 ? O2 SO4 B 4 >ARG^B 61 23.82 19.89 83.29 23.74 18.61 80.51 23.78 19.25 81.90 2 0 21.48 -999 ? O2 PO4 A 1 >ALA^B 62 21.67 25.16 83.74 20.64 25.81 84.59 21.16 25.48 84.17 2 0 18.94 -999 ? O2 SO4 B 4 >ARG^B 63 27.53 28.51 83.51 30.28 28.57 82.30 28.90 28.54 82.90 2 0 10.22 -999 ? O2 SO4 B 4 >ASN^B 64 27.05 24.44 81.20 27.83 24.41 83.09 27.44 24.43 82.14 2 0 15.05 -999 ? O2 SO4 B 4 >LEU^B 65 22.08 24.12 79.42 21.96 21.92 79.54 22.02 23.02 79.48 3 0 19.94 -999 ? O2 SO4 B 4 >LEU^B 66 22.00 29.22 79.75 19.94 29.33 80.33 20.97 29.28 80.04 3 0 16.85 -999 ? O2 SO4 B 4 >SER^B 67 25.96 30.24 78.49 26.42 31.30 80.56 26.19 30.77 79.52 2 0 11.13 -999 ? O2 SO4 B 4 >THR^B 68 27.77 27.57 76.50 28.55 25.62 76.88 28.16 26.59 76.69 2 0 14.45 -999 ? O1 SO4 B 4 >THR^B 69 25.17 27.53 73.76 23.36 26.44 73.59 24.27 26.99 73.67 2 0 18.31 -999 ? O1 SO4 B 4 >VAL^B 70 25.28 31.21 73.29 24.37 32.92 74.15 24.82 32.06 73.72 3 0 14.45 -999 ? O1 SO4 B 4 >ALA^B 71 29.07 31.20 73.04 30.07 30.91 74.14 29.57 31.05 73.59 2 0 10.97 -999 ? O1 SO4 B 4 >ARG^B 72 29.17 24.72 71.74 27.72 22.77 69.88 28.45 23.75 70.81 2 0 19.88 -999 ? O1 SO4 B 4 >THR^B 73 26.46 30.04 68.22 24.47 30.24 69.07 25.47 30.14 68.64 2 0 17.98 -999 ? O1 SO4 B 4 >PRO^B 74 27.51 30.63 64.06 27.50 31.85 65.94 27.50 31.24 65.00 3 0 18.85 -999 ? O1 SO4 B 4 >LEU^B 75 27.29 37.14 65.39 26.60 37.95 67.29 26.95 37.55 66.34 3 0 17.10 -999 ? O1 SO4 B 4 >VAL^B 76 25.65 36.34 61.16 24.93 34.49 60.21 25.29 35.42 60.68 3 0 22.83 -999 ? O1 SO4 B 4 >CYH^B 77 24.70 39.01 58.71 25.54 41.59 59.00 25.12 40.30 58.85 2 0 24.54 -999 ? O1 SO4 B 4 >ASP^B 78 22.35 40.11 54.69 21.07 38.53 54.85 21.71 39.32 54.77 2 0 29.97 -999 ? O1 SO4 B 4 >GLY^B 79 26.47 41.95 53.78 26.49 41.39 54.42 26.48 41.67 54.10 1 0 28.94 -999 ? O1 SO4 B 4 >THR^B 80 29.65 42.73 55.66 31.24 43.86 54.70 30.45 43.30 55.18 2 0 27.15 -999 ? O1 SO4 B 4 >LEU^B 81 30.75 40.03 59.34 30.27 38.50 60.72 30.51 39.26 60.03 3 0 21.42 -999 ? O1 SO4 B 4 >PRO^B 82 29.02 44.06 62.38 30.85 43.55 61.23 29.93 43.80 61.80 3 0 20.91 -999 ? O1 SO4 B 4 >PRO^B 83 35.16 45.59 61.16 34.31 43.83 62.13 34.73 44.71 61.64 3 0 20.38 -999 ? O1 SO4 B 4 >PHE^B 84 32.32 44.14 66.89 29.55 44.27 66.62 30.94 44.21 66.75 3 0 16.44 -999 ? O1 SO4 B 4 >VAL^B 85 32.61 39.89 65.52 30.82 39.27 64.56 31.71 39.58 65.04 3 0 16.35 -999 ? O1 SO4 B 4 >PRO^B 86 35.87 38.77 62.73 35.05 38.18 64.71 35.46 38.48 63.72 3 0 16.82 -999 ? O1 SO4 B 4 >VAL^B 87 38.05 39.67 66.76 39.73 40.71 65.82 38.89 40.19 66.29 3 0 14.67 -999 ? O1 SO4 B 4 >ALA^B 88 38.22 40.22 70.49 37.95 39.17 71.52 38.08 39.69 71.01 2 0 9.27 -999 ? O1 SO4 B 4 >ALA^B 89 41.82 40.70 71.67 42.31 40.17 73.00 42.06 40.44 72.33 2 0 9.88 -999 ? O1 SO4 B 4 >PRO^B 90 43.78 43.56 69.23 43.96 41.30 69.47 43.87 42.43 69.35 3 0 14.31 -999 ? O1 SO4 B 4 >ALA^B 94 48.81 41.23 76.26 48.39 42.33 77.27 48.60 41.78 76.77 2 0 12.63 -999 ? O4 SO4 B 4 >THR^B 95 46.14 38.71 77.46 45.68 39.21 79.55 45.91 38.96 78.51 2 0 8.64 -999 ? O3 SO4 B 4 >MET?B 96 44.17 37.21 74.53 46.20 33.58 73.77 45.18 35.39 74.15 2 0 12.22 -999 ? O1 SO4 B 4 >GLN^B 97 38.24 37.68 75.37 37.21 39.10 76.43 37.73 38.39 75.90 2 0 -4.53 -999 ? O1 SO4 B 4s >THR^B 98 38.96 34.33 72.44 39.22 32.35 73.18 39.09 33.34 72.81 2 0 9.06 -999 ? O1 SO4 B 4 >PRO^B 99 36.75 35.51 68.83 36.33 35.17 70.99 36.54 35.34 69.91 3 0 10.68 -999 ? O1 SO4 B 4 >PHE^B 100 34.20 29.83 73.24 32.98 27.88 74.75 33.59 28.86 73.99 3 0 10.88 -999 ? O1 SO4 B 4 >HIS^B 101 36.79 33.76 77.87 36.88 33.83 79.97 36.84 33.80 78.92 3 0 -3.63 -999 ? O1 SO4 B 4s >ARG^B 102 33.93 39.92 72.60 33.83 39.83 69.58 33.88 39.88 71.09 2 0 11.55 -999 ? O1 SO4 B 4 >MET?B 103 30.50 35.62 74.52 27.99 36.91 73.08 29.24 36.26 73.80 2 0 11.33 -999 ? O1 SO4 B 4 >LEU^B 104 31.63 31.99 77.42 31.69 30.19 78.56 31.66 31.09 77.99 3 0 8.14 -999 ? O1 SO4 B 4 >ALA^B 105 31.68 35.72 79.71 33.03 36.51 79.69 32.35 36.12 79.70 2 0 -3.69 -999 ? O1 SO4 B 4s >THR^B 106 29.05 38.08 78.49 29.11 39.30 76.76 29.08 38.69 77.62 2 0 8.63 -999 ? O1 SO4 B 4 >ALA^B 107 26.34 35.46 78.67 26.27 34.14 77.84 26.31 34.80 78.25 2 0 10.92 -999 ? O2 SO4 B 4 >ASP^B 108 28.60 34.42 82.88 29.07 32.45 82.72 28.83 33.44 82.80 2 0 8.10 -999 ? O2 SO4 B 4 >ASP^B 109 28.04 39.51 82.56 29.97 39.65 83.28 29.00 39.58 82.92 2 0 6.08 -999 ? O2 SO4 B 4 >LEU^B 110 23.51 38.85 80.36 23.64 40.47 79.00 23.57 39.66 79.68 3 0 12.56 -999 ? O2 SO4 B 4 >LEU^B 111 23.02 34.61 83.28 22.10 32.80 83.25 22.56 33.71 83.26 3 0 13.49 -999 ? O2 SO4 B 4 >PHE^B 112 25.26 34.59 87.58 25.23 31.90 87.76 25.24 33.25 87.67 3 0 12.17 -999 ? O2 SO4 B 4 >ASN^B 113 25.40 40.88 87.28 26.59 39.78 88.67 26.00 40.33 87.97 2 0 11.07 -999 ? O2 SO4 B 4 >GLY^B 114 21.68 41.43 84.36 22.46 41.58 84.32 22.07 41.50 84.34 1 0 14.56 -999 ? O2 SO4 B 4 >VAL^B 115 24.28 43.63 82.73 24.97 45.45 83.73 24.63 44.54 83.23 3 0 13.10 -999 ? O2 SO4 B 4 >ALA^B 116 27.60 43.27 80.85 27.51 42.04 79.97 27.56 42.65 80.41 2 0 9.70 -999 ? O2 SO4 B 4 >CYH^B 117 30.35 45.48 79.43 31.51 47.99 79.61 30.93 46.74 79.52 2 0 10.87 -999 ? O4 SO4 B 4 >TRP^B 118 31.40 42.60 75.81 30.34 41.73 72.20 30.87 42.16 74.00 3 0 10.00 -999 ? O1 SO4 B 4 >ALA^B 119 35.66 47.41 76.02 36.87 47.40 76.86 36.27 47.40 76.44 2 0 9.80 -999 ? O4 SO4 B 4 >LEU^B 120 34.66 49.66 72.01 32.69 49.05 72.32 33.67 49.35 72.17 3 0 14.59 -999 ? O4 SO4 B 4 >ASP^B 121 39.71 48.35 70.00 41.11 48.92 68.55 40.41 48.64 69.28 2 0 17.06 -999 ? O4 SO4 B 4 >ARG^B 122 34.16 53.87 68.92 31.55 52.34 68.57 32.85 53.10 68.74 2 0 19.63 -999 ? O4 SO4 B 4 >GLU^B 124 38.54 50.97 60.44 37.52 50.22 58.68 38.03 50.59 59.56 2 0 25.44 -999 ? O1 SO4 B 4 >SER^B 125 37.60 56.60 62.69 39.74 57.53 62.56 38.67 57.06 62.62 2 0 26.88 -999 ? O4 SO4 B 4 >GLY^B 126 34.03 55.81 63.54 34.67 55.37 63.81 34.35 55.59 63.68 1 0 25.04 -999 ? O4 SO4 B 4 >THR^B 127 33.76 52.03 63.48 34.34 51.20 61.58 34.05 51.62 62.53 2 0 23.68 -999 ? O1 SO4 B 4 >CYH^B 128 34.29 49.43 66.18 33.69 47.69 68.32 33.99 48.56 67.25 2 0 16.37 -999 ? O1 SO4 B 4 >ILE^B 129 38.19 47.40 64.19 39.11 48.05 63.84 38.65 47.73 64.02 3 0 19.68 -999 ? O1 SO4 B 4 >GLY^B 130 37.34 44.92 68.26 36.91 45.64 68.41 37.13 45.28 68.34 1 0 14.51 -999 ? O1 SO4 B 4 >ALA^B 131 35.73 44.42 71.63 34.24 44.53 71.63 34.98 44.48 71.63 2 0 11.78 -999 ? O1 SO4 B 4 >ILE^B 132 38.38 42.52 75.06 39.62 43.14 75.32 39.00 42.83 75.19 3 0 7.89 -999 ? O4 SO4 B 4 >HIS^B 133 33.53 39.88 79.16 32.77 39.83 81.10 33.15 39.86 80.13 3 0 -4.30 -999 ? O2 SO4 B 4s >ILE^B 134 36.11 44.47 80.81 36.01 45.69 80.59 36.06 45.08 80.70 3 0 6.34 -999 ? O4 SO4 B 4 >PRO^B 135 37.02 41.32 84.55 35.08 42.11 83.80 36.05 41.72 84.18 3 0 -3.83 -999 ? O4 SO4 B 4s >LEU^B 136 30.82 42.72 86.91 29.25 41.58 86.20 30.04 42.15 86.56 3 0 8.30 -999 ? O2 SO4 B 4 >ASP^B 137 34.71 43.81 90.17 36.39 42.87 89.39 35.55 43.34 89.78 2 0 8.60 -999 ? O4 SO4 B 4 >THR^B 138 36.11 46.60 86.61 37.44 45.90 85.11 36.77 46.25 85.86 2 0 7.74 -999 ? O4 SO4 B 4 >TRP^B 139 32.31 46.53 83.78 28.55 47.55 83.68 30.43 47.04 83.73 3 0 10.69 -999 ? O4 SO4 B 4 >GLN^B 140 31.84 50.45 89.47 31.20 49.31 91.24 31.52 49.88 90.36 2 0 15.24 -999 ? O4 SO4 B 4 >ILE^B 141 26.67 53.31 85.65 25.99 53.83 84.29 26.33 53.57 84.97 3 0 18.46 -999 ? O4 SO4 B 4 >ASN^B 144 24.70 60.26 83.53 25.30 60.51 81.50 25.00 60.38 82.51 2 0 24.61 -999 ? O4 SO4 B 4 >THR^B 145 29.07 58.60 83.55 30.56 60.12 83.86 29.81 59.36 83.71 2 0 22.28 -999 ? O4 SO4 B 4 >VAL^B 146 30.75 55.25 83.13 30.06 53.76 81.79 30.40 54.50 82.46 3 0 16.97 -999 ? O4 SO4 B 4 >ARG^B 147 32.87 56.46 88.00 35.51 57.86 88.52 34.19 57.16 88.26 2 0 20.17 -999 ? O4 SO4 B 4 >VAL^B 148 36.49 51.67 84.04 36.61 50.59 82.16 36.55 51.13 83.10 3 0 12.29 -999 ? O4 SO4 B 4 >ASN^B 149 40.41 50.76 85.91 40.47 48.90 84.90 40.44 49.83 85.40 2 0 10.99 -999 ? O4 SO4 B 4 >GLY^B 150 38.00 54.10 88.48 38.14 54.10 87.70 38.07 54.10 88.09 1 0 16.62 -999 ? O4 SO4 B 4 >ALA^B 152 35.87 57.92 83.85 35.36 59.31 84.14 35.62 58.62 84.00 2 0 20.60 -999 ? O4 SO4 B 4 >VAL^B 153 35.59 56.87 80.22 36.09 54.78 80.08 35.84 55.82 80.15 3 0 17.03 -999 ? O4 SO4 B 4 >ASP^B 154 35.01 58.54 75.71 33.82 59.44 74.09 34.41 58.99 74.90 2 0 22.16 -999 ? O4 SO4 B 4 >PRO^B 155 29.88 58.50 76.96 31.39 56.96 76.42 30.63 57.73 76.69 3 0 20.53 -999 ? O4 SO4 B 4 >MET?B 156 32.09 55.37 72.91 30.25 56.33 69.97 31.17 55.85 71.44 2 0 22.13 -999 ? O4 SO4 B 4 >GLU^B 157 36.75 54.96 74.96 38.42 55.41 76.22 37.59 55.19 75.59 2 0 17.45 -999 ? O4 SO4 B 4 >VAL^B 158 32.44 50.97 75.92 32.08 51.26 78.03 32.26 51.11 76.98 3 0 13.97 -999 ? O4 SO4 B 4 >CYH^B 159 29.47 48.79 75.06 28.04 47.18 73.32 28.75 47.99 74.19 2 0 14.90 -999 ? O4 SO4 B 4 >ILE^B 160 26.68 49.04 78.88 26.76 49.53 80.28 26.72 49.28 79.58 3 0 14.83 -999 ? O4 SO4 B 4 >PHE^B 161 25.86 43.67 76.21 27.42 43.31 73.96 26.64 43.49 75.08 3 0 12.99 -999 ? O1 SO4 B 4 >VAL^B 162 21.29 45.01 79.50 20.04 46.64 80.06 20.66 45.82 79.78 3 0 17.38 -999 ? O2 SO4 B 4 >GLY^B 163 19.79 41.59 80.08 19.29 42.24 80.13 19.54 41.91 80.10 1 0 16.53 -999 ? O2 SO4 B 4 >ILE^B 164 15.97 38.82 79.73 16.51 37.42 79.38 16.24 38.12 79.56 3 0 19.57 -999 ? O2 SO4 B 4 >HIS^B 165 16.03 38.63 84.78 17.38 37.05 84.99 16.71 37.84 84.89 3 0 18.98 -999 ? O2 SO4 B 4 >GLY^B 166 17.99 42.24 86.92 18.02 41.50 86.66 18.01 41.87 86.79 1 0 18.73 -999 ? O2 SO4 B 4 >GLY^B 167 20.03 39.00 87.17 19.33 39.01 87.61 19.68 39.01 87.39 1 0 16.25 -999 ? O2 SO4 B 4 >LEU^B 168 20.50 34.46 88.77 19.36 33.17 87.43 19.93 33.82 88.10 3 0 16.91 -999 ? O2 SO4 B 4 >LEU^B 169 23.31 37.64 91.91 25.02 36.39 91.96 24.17 37.02 91.93 3 0 14.69 -999 ? O2 SO4 B 4 >THR^B 170 19.19 39.54 92.64 19.03 41.52 91.94 19.11 40.53 92.29 2 0 19.41 -999 ? O2 SO4 B 4 >HIS^B 171 15.15 38.60 90.00 14.83 40.45 89.08 14.99 39.53 89.54 3 0 21.79 -999 ? O2 SO4 B 4 >ALA^B 172 17.21 33.91 92.78 17.68 33.01 91.67 17.44 33.46 92.23 2 0 20.48 -999 ? O2 SO4 B 4 >SER^B 173 19.25 34.46 95.96 20.01 35.56 97.95 19.63 35.01 96.95 2 0 21.88 -999 ? O2 SO4 B 4 >GLU^B 174 14.75 33.91 99.70 12.63 33.98 99.96 13.69 33.94 99.83 2 0 28.92 -999 ? O2 SO4 B 4 >THR^B 175 15.98 29.89 96.00 14.67 29.89 94.29 15.33 29.89 95.15 2 0 25.03 -999 ? O2 SO4 B 4 >PHE^B 176 20.60 30.41 93.53 20.47 30.81 90.82 20.53 30.61 92.18 3 0 19.01 -999 ? O2 SO4 B 4 >THR^B 177 20.08 29.58 99.33 20.20 31.18 100.78 20.14 30.38 100.06 2 0 24.54 -999 ? O2 SO4 B 4 >ASP^B 178 15.81 27.23 99.59 14.82 28.55 101.03 15.32 27.89 100.31 2 0 28.64 -999 ? O2 GOL B 2 >ALA^B 179 18.64 24.63 97.32 18.85 24.89 95.89 18.74 24.76 96.60 2 0 24.67 -999 ? O2 SO4 B 4 >ARG^B 180 24.79 26.17 100.49 24.69 29.02 101.65 24.74 27.59 101.07 2 0 23.41 -999 ? O2 SO4 B 4 >ASN^B 181 19.88 25.44 103.12 20.88 27.18 103.77 20.38 26.31 103.45 2 0 27.07 -999 ? C1 GOL B 2 >LEU^B 182 17.53 21.52 100.54 15.70 20.60 100.26 16.62 21.06 100.40 3 0 25.54 -999 ? C1 GOL B 2 >VAL^B 183 21.32 19.32 100.69 22.31 18.88 98.82 21.81 19.10 99.76 3 0 26.65 -999 ? C1 GOL B 2 >ARG^B 184 25.13 23.61 103.68 27.01 25.87 102.86 26.07 24.74 103.27 2 0 24.75 -999 ? O2 SO4 B 4 >ALA^B 185 19.98 19.69 105.86 18.60 20.17 105.66 19.29 19.93 105.76 2 0 21.00 -999 ? C1 GOL B 2 >ALA^B 186 19.88 16.12 104.49 19.70 15.72 103.11 19.79 15.92 103.80 2 0 21.94 -999 ? C1 GOL B 2 >ALA^B 187 23.51 15.53 105.37 24.74 16.16 104.71 24.13 15.84 105.04 2 0 22.79 -999 ? O1 GOL B 2 >VAL^B 189 19.99 14.74 109.42 18.08 15.59 108.56 19.04 15.16 108.99 3 0 16.30 -999 ? C1 GOL B 2 >ALA^B 190 20.77 11.52 107.57 21.79 11.20 106.48 21.28 11.36 107.03 2 0 18.77 -999 ? O1 GOL B 2 >GLN^B 191 24.33 9.52 109.44 26.43 9.15 109.60 25.38 9.33 109.52 2 0 18.05 -999 ? O3 GOL A 350 >ASN^B 192 22.28 13.84 113.68 24.15 12.91 113.91 23.21 13.38 113.79 2 0 14.65 -999 ? O1 GOL B 2 >PRO^B 193 17.78 10.70 112.60 18.25 12.89 112.80 18.01 11.79 112.70 3 0 11.75 -999 ? O1 GOL B 2 >ALA^B 194 16.68 14.89 115.93 16.70 14.18 117.27 16.69 14.54 116.60 2 0 8.17 -999 ? C1 GOL B 2 >ALA^B 195 17.38 18.57 115.99 16.52 19.65 115.41 16.95 19.11 115.70 2 0 12.84 -999 ? C1 GOL B 2 >LEU^B 196 15.52 19.45 120.10 15.18 20.67 121.77 15.35 20.06 120.93 3 0 10.13 -999 ? O2 GOL B 2 >ILE^B 197 19.65 16.10 122.25 19.65 14.60 122.10 19.65 15.35 122.17 3 0 8.73 -999 ? C1 GOL B 2 >GLU^B 198 15.25 17.15 127.67 13.40 16.49 128.25 14.32 16.82 127.96 2 0 7.35 -999 ? O2 GOL B 2 >LEU^B 199 20.52 15.99 129.17 22.13 15.64 127.76 21.33 15.81 128.46 3 0 11.60 -999 ? C1 GOL B 2 >ARG^B 200 13.03 14.69 131.16 10.92 13.78 129.13 11.97 14.24 130.15 2 0 6.02 -999 ? O2 GOL B 2 >GLN^B 201 18.58 15.83 137.34 18.73 17.61 138.55 18.65 16.72 137.94 2 0 17.88 -999 ? C3 GOL B 2 >THR^B 202 15.21 12.50 137.35 15.07 10.89 135.93 15.14 11.69 136.64 2 0 12.01 -999 ? C3 GOL B 2 >ASN^B 203 18.72 11.95 140.65 20.08 13.60 140.38 19.40 12.78 140.52 2 0 18.61 -999 ? C3 GOL B 2 >ASN^B 204 16.06 15.15 144.03 14.03 15.26 143.37 15.05 15.20 143.70 2 0 19.75 -999 ? C3 GOL B 2 >ALA^B 205 20.56 16.56 143.02 21.72 15.90 142.33 21.14 16.23 142.68 2 0 21.65 -999 ? C3 GOL B 2 >LEU^B 207 23.50 20.25 138.63 23.18 18.22 138.14 23.34 19.24 138.38 3 0 20.68 -999 ? C1 GOL B 2 >SER^B 208 25.30 24.27 139.28 27.59 24.52 138.53 26.44 24.40 138.91 2 0 25.78 -999 ? C1 GOL B 2 >PRO^B 209 24.44 28.00 137.16 24.91 25.83 136.63 24.67 26.92 136.89 3 0 24.67 -999 ? O2 GOL B 2 >ASP^B 210 29.65 25.20 136.35 31.28 25.97 135.32 30.47 25.59 135.83 2 0 27.27 -999 ? C1 GOL B 2 >ASP^B 211 26.76 20.86 137.57 27.85 20.85 139.40 27.31 20.86 138.48 2 0 24.65 -999 ? C1 GOL B 2 >VAL^B 212 25.01 21.19 133.61 23.27 22.61 133.87 24.14 21.90 133.74 3 0 19.52 -999 ? C1 GOL B 2 >ASP^B 213 28.14 24.28 131.40 27.05 26.13 131.02 27.60 25.20 131.21 2 0 22.88 -999 ? C1 GOL B 2 >ARG^B 214 31.88 20.61 134.78 34.03 22.81 135.11 32.96 21.71 134.95 2 0 27.50 -999 ? O1 GOL B 2 >ILE^B 215 25.51 17.40 132.14 24.54 16.59 132.88 25.03 16.99 132.51 3 0 16.88 -999 ? O1 GOL B 2 >ILE^B 216 25.31 20.41 127.85 24.37 21.40 127.40 24.84 20.91 127.62 3 0 16.82 -999 ? C1 GOL B 2 >ASN^B 217 30.53 19.72 127.55 30.34 21.87 127.30 30.43 20.80 127.42 2 0 21.58 -999 ? C1 GOL B 2 >GLY^B 218 29.88 15.27 127.18 29.30 15.70 126.75 29.59 15.48 126.96 1 0 18.01 -999 ? O1 GOL B 2 >TYR^B 219 24.95 13.40 125.99 24.37 10.97 127.18 24.66 12.19 126.58 3 0 12.11 -999 ? O1 GOL B 2 >VAL^B 220 27.98 17.17 122.44 27.94 19.36 122.57 27.96 18.27 122.51 3 0 17.21 -999 ? O1 GOL B 2 >ALA^B 221 31.25 15.35 122.03 32.27 15.12 123.16 31.76 15.23 122.59 2 0 19.75 -999 ? O1 GOL B 2 >ALA^B 222 29.40 12.08 121.69 28.51 11.47 122.78 28.95 11.78 122.23 2 0 15.22 -999 ? O1 GOL B 2 >ARG^B 223 24.02 15.13 119.90 21.95 16.04 117.81 22.98 15.58 118.85 2 0 12.19 -999 ? C1 GOL B 2 >ARG^B 224 30.70 18.88 117.64 30.44 21.47 119.36 30.57 20.18 118.50 2 0 21.37 -999 ? C1 GOL B 2 >GLY^B 225 31.62 11.62 117.05 31.66 11.92 117.73 31.64 11.77 117.39 1 0 18.72 -999 ? O3 GOL A 350 >ASN^B 227 33.31 7.25 122.67 34.30 8.65 123.96 33.81 7.95 123.32 2 0 18.68 -999 ? O3 GOL A 350 >SER^B 228 31.76 6.68 118.04 31.30 4.25 118.23 31.53 5.46 118.13 2 0 15.19 -999 ? O3 GOL A 350 >GLY^B 229 28.68 8.20 119.57 29.12 7.66 119.98 28.90 7.93 119.78 1 0 13.85 -999 ? O3 GOL A 350 >VAL^B 230 28.61 6.49 122.96 29.07 4.43 123.34 28.84 5.46 123.15 3 0 12.40 -999 ? O3 GOL A 350 >GLY^B 231 27.64 8.68 125.89 27.42 7.86 126.01 27.53 8.27 125.95 1 0 13.16 -999 ? O3 GOL A 350 >PHE^B 232 28.06 7.38 131.73 27.43 6.45 134.19 27.75 6.92 132.96 3 0 15.62 -999 ? O3 GOL A 350 >SER^B 233 24.08 9.46 131.40 22.48 9.43 129.57 23.28 9.44 130.49 2 0 10.63 -999 ? O2 GOL A 350 >SER^B 234 25.10 9.57 134.95 26.14 10.49 136.82 25.62 10.03 135.88 2 0 17.97 -999 ? O2 GOL A 350 >SER^B 235 22.42 9.09 137.41 22.20 9.96 139.62 22.31 9.52 138.51 2 0 17.97 -999 ? O2 GOL A 350 >GLY^B 236 18.90 9.12 136.61 19.50 9.30 136.07 19.20 9.21 136.34 1 0 13.93 -999 ? O2 GOL A 350 >LEU^B 237 20.82 11.89 133.13 21.20 13.69 132.18 21.01 12.79 132.65 3 0 12.69 -999 ? O1 GOL B 2 >GLU^B 238 15.95 9.22 131.90 13.87 8.73 132.16 14.91 8.98 132.03 2 0 7.98 -999 ? C3 GOL B 2 >VAL^B 239 18.23 11.43 126.95 19.89 10.66 125.70 19.06 11.04 126.32 3 0 6.72 -999 ? O1 GOL B 2 >HIS^B 240 13.52 11.90 126.83 12.94 10.60 128.37 13.23 11.25 127.60 3 0 -4.15 -999 ? C3 GOL B 2s >GLU^B 241 14.92 11.08 119.92 16.07 9.48 119.18 15.50 10.28 119.55 2 0 -4.77 -999 ? O1 GOL B 2s >HIS^B 242 12.37 16.36 122.44 11.80 15.52 124.27 12.09 15.94 123.35 3 0 4.73 -999 ? O2 GOL B 2 >GLU^B 243 12.31 19.96 117.69 10.84 21.01 116.65 11.58 20.48 117.17 2 0 11.87 -999 ? O2 GOL B 2 >MET?B 244 12.67 14.51 114.68 14.14 11.82 115.76 13.40 13.17 115.22 2 0 7.71 -999 ? C1 GOL B 2 >ALA^B 245 13.29 15.41 111.01 14.57 15.27 110.28 13.93 15.34 110.64 2 0 13.98 -999 ? C1 GOL B 2 >LYS^B 246 10.49 15.03 108.46 5.59 14.23 109.99 8.04 14.63 109.22 2 0 14.87 -999 ? O2 GOL B 2 >GLU^B 247 13.18 10.31 105.57 12.63 8.23 105.79 12.91 9.27 105.68 2 0 17.41 -999 ? O1 GOL B 2 >ASN^B 248 8.36 12.46 103.01 8.14 10.31 103.04 8.25 11.39 103.02 2 0 20.63 -999 ? C1 GOL B 2 >LEU^B 249 9.63 17.59 104.21 8.46 19.31 104.54 9.04 18.45 104.38 3 0 20.57 -999 ? O2 GOL B 2 >LEU^B 250 14.72 16.25 103.60 15.67 17.32 105.19 15.19 16.79 104.39 3 0 20.06 -999 ? C1 GOL B 2 >ILE^B 251 12.83 12.75 99.91 12.75 11.44 99.85 12.79 12.10 99.88 3 0 23.35 -999 ? C1 GOL B 2 >GLU^B 252 8.20 15.49 97.48 8.43 13.51 96.64 8.31 14.50 97.06 2 0 27.07 -999 ? C1 GOL B 2 >GLY^B 253 11.99 19.19 98.75 12.38 18.60 98.35 12.19 18.89 98.55 1 0 26.04 -999 ? C1 GOL B 2 >ARG^B 254 18.47 16.45 97.44 21.30 15.41 97.49 19.88 15.93 97.46 2 0 25.31 -999 ? O2 PO4 A 1 >ASN^B 255 12.72 16.63 93.31 12.36 16.54 91.20 12.54 16.58 92.26 2 0 31.88 -999 ? O2 PO4 A 1 >ALA^B 256 11.40 20.81 94.25 10.48 21.04 95.43 10.94 20.92 94.84 2 0 29.78 -999 ? O2 GOL B 2 >ALA^B 257 14.56 22.85 94.73 15.67 22.67 95.71 15.12 22.76 95.22 2 0 27.94 -999 ? O2 SO4 B 4 >ALA^B 258 15.95 21.56 91.54 16.28 20.18 91.27 16.11 20.87 91.41 2 0 27.19 -999 ? O2 SO4 B 4 >VAL^B 259 12.74 22.45 89.70 10.84 21.42 89.31 11.79 21.94 89.51 3 0 29.12 -999 ? O2 SO4 B 4 >ASP^B 260 12.68 26.28 92.67 10.75 26.85 93.32 11.72 26.57 93.00 2 0 28.96 -999 ? O2 SO4 B 4 >VAL^B 261 16.29 26.50 89.96 18.34 25.92 90.48 17.31 26.21 90.22 3 0 22.66 -999 ? O2 SO4 B 4 >ALA^B 262 15.33 25.38 86.50 14.73 24.03 86.11 15.03 24.70 86.31 2 0 24.94 -999 ? O2 SO4 B 4 >ARG^B 263 9.49 26.76 88.82 7.45 24.92 90.18 8.47 25.84 89.50 2 0 31.62 -999 ? O2 SO4 B 4 >ALA^B 264 14.60 30.83 87.79 15.34 31.02 89.07 14.97 30.93 88.43 2 0 22.13 -999 ? O2 SO4 B 4 >MET?B 265 17.06 30.01 85.11 20.54 28.78 86.91 18.80 29.40 86.01 2 0 17.79 -999 ? O2 SO4 B 4 >ASN^B 266 14.82 30.95 81.61 13.16 31.63 80.57 13.99 31.29 81.09 2 0 23.19 -999 ? O2 SO4 B 4 >VAL^B 267 15.48 26.11 81.34 16.97 24.83 81.94 16.23 25.47 81.64 3 0 22.69 -999 ? O2 SO4 B 4 >PRO^B 268 13.42 22.82 79.41 13.49 23.75 81.33 13.45 23.29 80.37 3 0 26.27 -999 ? O2 SO4 B 4 >ALA^B 269 13.36 21.05 84.58 12.27 20.82 85.57 12.82 20.93 85.08 2 0 28.69 -999 ? O2 SO4 B 4 >ALA^B 270 13.85 17.89 82.46 12.98 17.43 81.34 13.42 17.66 81.90 2 0 30.11 -999 ? O2 SO4 B 4 >PHE^B 271 16.65 20.77 78.91 15.98 20.47 76.28 16.31 20.62 77.59 3 0 25.97 -999 ? O2 SO4 B 4 >ILE^B 272 18.88 20.58 85.25 18.42 21.78 85.80 18.65 21.18 85.52 3 0 23.54 -999 ? O2 SO4 B 4 >ASP^B 273 18.58 15.10 85.30 19.52 14.67 83.45 19.05 14.88 84.38 2 0 24.18 -999 ? O2 PO4 A 1 >ALA^B 274 14.74 17.28 87.61 14.49 18.72 87.80 14.61 18.00 87.71 2 0 28.57 -999 ? O2 SO4 B 4 >THR^B 275 11.69 15.10 87.83 11.98 13.69 89.51 11.84 14.39 88.67 2 0 31.71 -999 ? O2 PO4 A 1 >VAL^B 276 8.10 16.14 87.13 7.83 17.94 85.81 7.96 17.04 86.47 3 0 34.45 -999 ? O2 SO4 B 4 >GLN^B 284 11.92 14.97 72.80 11.66 17.16 72.91 11.79 16.07 72.85 2 0 32.73 -999 ? O2 SO4 B 4 >ASN^B 285 16.83 13.07 68.21 15.32 14.27 67.28 16.08 13.67 67.74 2 0 33.71 -999 ? O2 PO4 A 1 >ALA^B 286 19.65 15.83 70.07 21.04 15.57 69.55 20.34 15.70 69.81 2 0 27.88 -999 ? O2 PO4 A 1 >ALA^B 287 18.23 18.17 67.40 18.06 17.83 65.91 18.15 18.00 66.65 2 0 30.42 -999 ? O1 SO4 B 4 >SER^B 288 14.90 18.27 69.14 12.94 17.06 68.71 13.92 17.66 68.93 2 0 33.14 -999 ? O1 SO4 B 4 >ARG^B 289 17.02 15.98 74.65 18.28 16.72 77.43 17.65 16.35 76.04 2 0 26.93 -999 ? O2 PO4 A 1 >MET?B 290 18.67 21.78 71.13 21.45 23.43 71.39 20.06 22.61 71.26 2 0 22.31 -999 ? O1 SO4 B 4 >ILE^B 291 14.97 22.72 68.27 14.38 22.69 66.96 14.67 22.70 67.61 3 0 29.19 -999 ? O1 SO4 B 4 >GLU^B 292 12.93 22.04 74.49 11.03 22.90 74.60 11.98 22.47 74.55 2 0 29.56 -999 ? O2 SO4 B 4 >LEU^B 293 17.97 23.98 74.69 19.38 24.43 76.21 18.68 24.20 75.45 3 0 22.55 -999 ? O2 SO4 B 4 >VAL^B 294 17.25 27.42 72.07 18.39 27.59 70.32 17.82 27.51 71.20 3 0 23.02 -999 ? O1 SO4 B 4 >THR^B 295 13.63 28.33 71.60 12.15 27.69 70.25 12.89 28.01 70.93 2 0 28.10 -999 ? O1 SO4 B 4 >PHE^B 296 10.47 27.57 74.89 8.26 27.10 73.25 9.36 27.33 74.07 3 0 29.30 -999 ? O2 SO4 B 4 >GLY^B 297 15.90 29.00 76.98 15.91 29.39 76.28 15.90 29.19 76.63 1 0 22.08 -999 ? O2 SO4 B 4 >VAL^B 298 18.77 30.62 75.20 20.54 29.61 74.59 19.66 30.12 74.89 3 0 19.09 -999 ? O2 SO4 B 4 >GLU^B 299 15.54 33.01 70.65 16.90 33.00 69.00 16.22 33.01 69.83 2 0 23.14 -999 ? O1 SO4 B 4 >PRO^B 300 14.41 34.00 76.09 16.00 34.78 74.81 15.21 34.39 75.45 3 0 21.77 -999 ? O2 SO4 B 4 >LEU^B 301 20.66 35.35 76.70 20.61 34.77 78.83 20.63 35.06 77.76 3 0 15.85 -999 ? O2 SO4 B 4 >MET?B 302 20.38 36.14 72.33 20.75 32.21 70.50 20.57 34.18 71.42 2 0 19.33 -999 ? O1 SO4 B 4 >SER^B 303 17.68 38.65 71.64 15.66 37.45 71.05 16.67 38.05 71.35 2 0 22.94 -999 ? O1 SO4 B 4 >ALA^B 304 18.94 41.02 74.31 19.05 40.73 75.75 19.00 40.87 75.03 2 0 18.20 -999 ? O2 SO4 B 4 >ILE^B 305 23.36 39.46 72.97 24.61 38.82 73.69 23.98 39.14 73.33 3 0 14.62 -999 ? O1 SO4 B 4 >GLU^B 306 20.89 39.08 68.20 19.25 37.81 67.64 20.07 38.45 67.92 2 0 21.57 -999 ? O1 SO4 B 4 >ALA^B 307 19.45 44.31 70.39 18.55 44.31 71.59 19.00 44.31 70.99 2 0 21.35 -999 ? O1 SO4 B 4 >ARG^B 308 23.69 47.79 73.63 25.56 49.78 72.37 24.63 48.79 73.00 2 0 18.43 -999 ? O4 SO4 B 4 >LEU^B 309 25.01 43.57 68.62 26.78 42.64 69.50 25.90 43.11 69.06 3 0 16.74 -999 ? O1 SO4 B 4 >ASN^B 310 20.96 45.53 65.94 21.49 43.81 64.87 21.23 44.67 65.40 2 0 22.71 -999 ? O1 SO4 B 4 >GLN^B 311 21.60 49.56 69.76 20.18 51.01 70.46 20.89 50.29 70.11 2 0 23.68 -999 ? O4 SO4 B 4 >PRO^B 312 22.21 53.62 65.81 23.86 52.13 65.90 23.04 52.88 65.86 3 0 25.41 -999 ? O1 SO4 B 4 >ASP^B 313 27.50 52.99 69.17 26.07 51.94 70.24 26.79 52.46 69.70 2 0 20.60 -999 ? O4 SO4 B 4 >MET?B 314 28.23 49.10 66.92 29.67 48.32 69.92 28.95 48.71 68.42 2 0 16.86 -999 ? O4 SO4 B 4 >HIS^B 315 25.74 46.21 62.42 25.11 45.23 60.68 25.43 45.72 61.55 3 0 23.58 -999 ? O1 SO4 B 4 >ALA^B 316 25.69 51.19 61.44 26.60 52.32 61.04 26.15 51.76 61.24 2 0 26.62 -999 ? O1 SO4 B 4 >ASP^B 317 24.72 48.49 57.60 23.58 48.36 55.82 24.15 48.42 56.71 2 0 30.05 -999 ? O1 SO4 B 4 >HIS^B 318 20.95 48.91 63.14 20.04 50.75 63.59 20.50 49.83 63.37 3 0 26.71 -999 ? O1 SO4 B 4 >LEU^B 319 17.95 49.84 59.44 16.00 50.53 60.17 16.98 50.18 59.81 3 0 31.34 -999 ? O1 SO4 B 4 >ALA^B 320 18.84 46.85 56.34 19.43 47.56 55.13 19.14 47.20 55.73 2 0 32.32 -999 ? O1 SO4 B 4 >ASN^B 321 22.71 44.27 56.68 22.40 44.25 54.55 22.56 44.26 55.61 2 0 30.38 -999 ? O1 SO4 B 4 >PRO^B 322 18.75 42.57 60.43 20.79 43.47 60.40 19.77 43.02 60.42 3 0 26.82 -999 ? O1 SO4 B 4 >LEU^B 323 24.21 41.81 64.01 26.26 41.51 63.70 25.24 41.66 63.86 3 0 20.62 -999 ? O1 SO4 B 4 >PHE^B 325 23.08 35.06 68.56 24.75 36.21 70.46 23.92 35.64 69.51 3 0 16.80 -999 ? O1 SO4 B 4 >ASP^B 326 23.46 31.65 62.81 22.67 30.53 61.16 23.06 31.09 61.98 2 0 24.68 -999 ? O1 SO4 B 4 >PRO^B 327 19.46 30.24 66.66 21.32 29.41 65.75 20.39 29.83 66.20 3 0 22.76 -999 ? O1 SO4 B 4 >ALA^B 328 20.88 26.75 62.85 20.31 27.22 61.55 20.59 26.99 62.20 2 0 26.82 -999 ? O1 SO4 B 4 >ALA^B 329 24.68 26.47 62.81 25.59 27.60 63.11 25.14 27.03 62.96 2 0 22.62 -999 ? O1 SO4 B 4 >LEU^B 330 23.77 24.72 67.30 24.43 25.92 68.90 24.10 25.32 68.10 3 0 21.14 -999 ? O1 SO4 B 4 >LEU^B 331 20.81 22.07 63.88 19.20 22.36 65.24 20.01 22.22 64.56 3 0 27.36 -999 ? O1 SO4 B 4 >ASP^B 332 24.81 22.69 60.46 23.04 23.50 59.42 23.93 23.10 59.94 2 0 28.47 -999 ? O1 SO4 B 4 >ALA^B 333 27.37 20.69 63.70 27.90 21.63 64.83 27.64 21.16 64.27 2 0 23.63 -999 ? O1 SO4 B 4 >ILE^B 334 23.85 17.76 65.39 22.74 17.58 66.37 23.30 17.67 65.88 3 0 27.68 -999 ? O1 SO4 B 4 >PRO^B 335 28.13 14.56 65.24 26.52 15.24 63.88 27.33 14.90 64.56 3 0 26.79 -999 ? O2 PO4 A 1 >THR^B 336 24.46 12.80 61.04 24.48 14.10 59.27 24.47 13.45 60.15 2 0 32.64 -999 ? O2 PO4 A 1 >THR^B 337 23.41 9.20 61.87 21.68 8.07 62.78 22.55 8.64 62.32 2 0 31.83 -999 ? O2 PO4 A 1 >LEU^C 43 40.95 -10.65 101.83 43.06 -11.19 101.34 42.00 -10.92 101.59 3 0 20.47 -999 ? O4 SO4 C 3 >GLY^C 44 40.08 -9.25 104.54 39.25 -8.95 104.61 39.67 -9.10 104.58 1 0 24.10 -999 ? O4 SO4 C 3 >GLU^C 45 41.46 -3.33 105.78 43.51 -3.11 105.19 42.49 -3.22 105.48 2 0 22.25 -999 ? O4 PO4 A 1 >ALA^C 46 40.07 -3.09 102.14 40.91 -1.88 102.06 40.49 -2.48 102.10 2 0 19.40 -999 ? O4 PO4 A 1 >VAL^C 47 40.03 -4.43 98.68 38.47 -5.20 97.38 39.25 -4.81 98.03 3 0 19.33 -999 ? O4 PO4 A 1 >THR^C 48 43.41 -3.40 97.37 44.30 -2.87 99.30 43.86 -3.14 98.33 2 0 17.78 -999 ? O4 PO4 A 1 >THR^C 49 44.65 -6.23 95.15 45.31 -7.74 96.54 44.98 -6.98 95.84 2 0 15.13 -999 ? O4 SO4 C 3 >ARG^C 50 44.43 -8.50 88.34 46.33 -7.50 86.14 45.38 -8.00 87.24 2 0 7.01 -999 ? O4 SO4 C 3 >ALA^C 51 42.65 -10.79 93.23 43.63 -11.63 93.92 43.14 -11.21 93.57 2 0 12.92 -999 ? O4 SO4 C 3 >GLU^C 52 41.92 -8.84 98.06 43.02 -7.14 98.99 42.47 -7.99 98.53 2 0 18.33 -999 ? O4 SO4 C 3 >ALA^C 53 38.48 -7.35 93.35 39.10 -6.29 92.49 38.79 -6.82 92.92 2 0 15.98 -999 ? O4 SO4 C 3 >LEU^C 54 39.02 -10.92 90.28 39.88 -10.31 88.38 39.45 -10.61 89.33 3 0 12.89 -999 ? O4 SO4 C 3 >THR^C 55 36.15 -11.99 93.83 37.31 -12.09 95.65 36.73 -12.04 94.74 2 0 18.32 -999 ? O4 SO4 C 3 >ILE^C 56 33.53 -7.93 93.62 33.62 -6.83 94.29 33.57 -7.38 93.96 3 0 20.78 -999 ? O4 SO4 C 3 >PRO^C 57 30.11 -12.09 92.47 31.35 -10.57 91.39 30.73 -11.33 91.93 3 0 21.63 -999 ? O2 SO4 C 3 >ALA^C 58 30.15 -7.51 89.20 29.45 -6.34 89.84 29.80 -6.92 89.52 2 0 22.05 -999 ? O3 PO4 A 1 >VAL^C 59 33.86 -6.70 88.93 35.50 -5.99 90.19 34.68 -6.34 89.56 3 0 18.15 -999 ? O4 SO4 C 3 >LEU^C 60 34.52 -11.36 87.96 35.46 -13.19 87.22 34.99 -12.28 87.59 3 0 15.85 -999 ? O2 SO4 C 3 >ARG^C 61 29.24 -10.43 83.29 27.94 -11.10 80.58 28.59 -10.76 81.94 2 0 21.88 -999 ? O2 SO4 C 3 >ALA^C 62 32.57 -6.04 83.96 32.60 -4.87 84.89 32.58 -5.46 84.42 2 0 18.48 -999 ? O3 PO4 A 1 >ARG^C 63 38.97 -9.37 84.26 40.18 -11.55 82.46 39.58 -10.46 83.36 2 0 9.74 -999 ? O2 SO4 C 3 >ASN^C 64 34.22 -11.31 81.54 35.07 -12.62 83.00 34.65 -11.97 82.27 2 0 14.66 -999 ? O2 SO4 C 3 >LEU^C 65 31.81 -7.14 79.43 29.73 -7.77 79.44 30.77 -7.45 79.43 3 0 20.02 -999 ? O2 SO4 C 3 >LEU^C 66 36.26 -4.36 79.75 35.31 -2.48 80.35 35.78 -3.42 80.05 3 0 16.05 -999 ? O2 PO4 C 2 >SER^C 67 39.00 -7.32 78.53 40.06 -6.89 80.62 39.53 -7.10 79.58 2 0 11.84 -999 ? O2 SO4 C 3 >THR^C 68 37.80 -10.27 76.46 36.39 -11.30 77.62 37.10 -10.78 77.04 2 0 14.06 -999 ? O2 SO4 C 3 >THR^C 69 36.31 -8.06 73.84 34.49 -7.01 73.79 35.40 -7.53 73.82 2 0 18.37 -999 ? O2 SO4 C 3 >VAL^C 70 39.57 -6.22 73.47 40.70 -4.73 74.53 40.13 -5.48 74.00 3 0 14.48 -999 ? O1 SO4 C 3 >ALA^C 71 41.40 -9.52 73.34 41.48 -10.55 74.40 41.44 -10.04 73.87 2 0 11.39 -999 ? O2 SO4 C 3 >ARG^C 72 36.07 -12.70 72.06 33.53 -12.62 70.35 34.80 -12.66 71.21 2 0 19.72 -999 ? O2 SO4 C 3 >THR^C 73 39.32 -7.93 68.46 38.18 -6.21 68.76 38.75 -7.07 68.61 2 0 18.56 -999 ? O1 SO4 C 3 >PRO^C 74 40.17 -9.37 64.49 41.19 -8.14 66.02 40.68 -8.75 65.25 3 0 18.93 -999 ? O1 SO4 C 3 >LEU^C 75 45.84 -5.63 65.95 46.32 -4.24 67.48 46.08 -4.94 66.72 3 0 16.52 -999 ? O1 SO4 C 3 >VAL^C 76 44.57 -4.59 61.55 42.70 -4.76 60.57 43.63 -4.68 61.06 3 0 22.30 -999 ? O1 SO4 C 3 >CYH^C 77 46.51 -2.61 58.96 49.09 -1.61 58.97 47.80 -2.11 58.97 2 0 24.24 -999 ? O1 SO4 C 3 >ASP^C 78 45.69 -0.02 54.85 43.61 0.28 55.26 44.65 0.13 55.06 2 0 28.54 -999 ? O2 PO4 C 2 >GLY^C 79 49.88 -1.84 55.07 49.35 -2.34 55.46 49.61 -2.09 55.26 1 0 27.66 -999 ? O1 SO4 C 3 >THR^C 80 51.72 -5.00 55.68 53.83 -5.16 55.28 52.77 -5.08 55.48 2 0 26.51 -999 ? O1 SO4 C 3 >LEU^C 81 50.06 -7.34 59.40 48.53 -7.74 60.80 49.30 -7.54 60.10 3 0 21.18 -999 ? O1 SO4 C 3 >PRO^C 82 52.57 -3.86 62.48 53.08 -5.76 61.47 52.82 -4.81 61.98 3 0 20.20 -999 ? O1 SO4 C 3 >PRO^C 83 57.29 -8.25 61.77 55.25 -8.40 62.63 56.27 -8.33 62.20 3 0 19.59 -999 ? O1 SO4 C 3 >PHE^C 84 54.34 -6.23 67.23 52.99 -3.85 66.82 53.67 -5.04 67.02 3 0 15.64 -999 ? O1 SO4 C 3 >VAL^C 85 50.85 -8.74 65.89 49.41 -7.42 64.95 50.13 -8.08 65.42 3 0 15.84 -999 ? O1 SO4 C 3 >PRO^C 86 51.60 -11.89 63.06 50.65 -11.76 65.08 51.13 -11.82 64.07 3 0 16.63 -999 ? O1 SO4 C 3 >VAL^C 87 53.38 -13.61 67.32 55.17 -14.36 66.30 54.27 -13.98 66.81 3 0 14.36 -999 ? O1 SO4 C 3 >ALA^C 88 53.66 -13.16 71.08 52.55 -13.36 72.03 53.11 -13.26 71.56 2 0 8.86 -999 ? O1 SO4 C 3 >ALA^C 89 55.77 -16.05 72.30 55.38 -17.01 73.31 55.58 -16.53 72.80 2 0 9.81 -999 ? O1 SO4 C 3 >PRO^C 90 59.70 -16.79 71.06 57.67 -17.28 70.26 58.68 -17.04 70.66 3 0 13.49 -999 ? O1 SO4 C 3 >PRO^C 91 57.62 -20.77 66.78 57.76 -20.67 68.97 57.69 -20.72 67.87 3 0 16.72 -999 ? O3 SO4 C 3 >GLY^C 92 60.37 -22.65 71.39 60.17 -21.86 71.49 60.27 -22.26 71.44 1 0 16.12 -999 ? O3 SO4 C 3 >ALA^C 93 60.24 -21.28 74.99 59.85 -19.79 74.85 60.04 -20.53 74.92 2 0 12.16 -999 ? O3 SO4 C 3 >ALA^C 94 58.52 -21.90 78.40 59.23 -22.34 79.64 58.87 -22.12 79.02 2 0 11.36 -999 ? O3 SO4 C 3 >THR^C 95 56.39 -18.77 77.86 56.83 -16.69 77.30 56.61 -17.73 77.58 2 0 7.31 -999 ? O3 SO4 C 3 >MET?C 96 53.58 -20.07 75.67 52.40 -22.97 73.58 52.99 -21.52 74.62 2 0 12.42 -999 ? O3 SO4 C 3 >GLN^C 97 51.55 -14.38 76.37 52.54 -12.69 77.03 52.05 -13.53 76.70 2 0 -3.97 -999 ? O1 SO4 C 3s >THR^C 98 49.39 -16.44 72.75 47.69 -17.69 73.16 48.54 -17.06 72.95 2 0 9.57 -999 ? O2 SO4 C 3 >PRO^C 99 49.30 -14.11 69.15 48.67 -13.85 71.26 48.99 -13.98 70.21 3 0 10.84 -999 ? O1 SO4 C 3 >PHE^C 100 42.87 -14.60 73.34 40.55 -14.53 74.87 41.71 -14.56 74.10 3 0 10.99 -999 ? O2 SO4 C 3 >HIS^C 101 45.97 -16.31 76.68 44.61 -17.93 76.58 45.29 -17.12 76.63 3 0 7.45 -999 ? O2 SO4 C 3 >ARG^C 102 51.35 -9.39 73.07 51.32 -9.72 70.02 51.33 -9.56 71.54 2 0 10.96 -999 ? O1 SO4 C 3 >MET?C 103 46.10 -8.63 74.78 45.86 -5.75 73.36 45.98 -7.19 74.07 2 0 11.07 -999 ? O1 SO4 C 3 >LEU^C 104 43.52 -11.41 77.64 41.87 -12.17 78.73 42.69 -11.79 78.18 3 0 8.01 -999 ? O2 SO4 C 3 >ALA^C 105 46.52 -9.52 80.17 47.83 -10.24 80.18 47.17 -9.88 80.17 2 0 3.83 -999 ? O1 SO4 C 3 >THR^C 106 47.24 -6.02 78.86 48.39 -5.53 77.11 47.81 -5.78 77.99 2 0 8.03 -999 ? O1 SO4 C 3 >ALA^C 107 43.66 -4.91 78.94 42.52 -5.59 78.26 43.09 -5.25 78.60 2 0 11.08 -999 ? O1 SO4 C 3 >ASP^C 108 43.89 -7.53 82.87 42.23 -8.78 82.94 43.06 -8.15 82.90 2 0 9.01 -999 ? O2 SO4 C 3 >ASP^C 109 48.06 -4.52 82.73 49.41 -5.86 83.61 48.73 -5.19 83.17 2 0 6.38 -999 ? O4 SO4 C 3 >LEU^C 110 45.10 -0.94 80.58 46.81 -0.61 79.33 45.96 -0.77 79.96 3 0 9.30 -999 ? O2 PO4 C 2 >LEU^C 111 41.29 -2.61 83.44 39.24 -2.79 83.10 40.26 -2.70 83.27 3 0 12.60 -999 ? O2 PO4 C 2 >PHE^C 112 42.31 -4.41 87.67 40.00 -5.86 87.76 41.16 -5.13 87.72 3 0 12.64 -999 ? O4 SO4 C 3 >ASN^C 113 47.85 -1.66 87.34 47.75 -2.90 88.99 47.80 -2.28 88.16 2 0 11.29 -999 ? O3 PO4 C 2 >GLY^C 114 46.75 2.05 84.72 47.19 1.41 84.58 46.97 1.73 84.65 1 0 5.58 -999 ? O3 PO4 C 2 >VAL^C 115 49.79 0.78 82.84 51.07 1.60 84.29 50.43 1.19 83.56 3 0 6.84 -999 ? O3 PO4 C 2 >ALA^C 116 51.08 -2.32 81.06 50.05 -2.91 80.15 50.56 -2.62 80.60 2 0 9.36 -999 ? O1 SO4 C 3 >CYH^C 117 54.36 -3.57 79.61 57.08 -3.17 79.86 55.72 -3.37 79.73 2 0 10.87 -999 ? O1 SO4 C 3 >TRP^C 118 52.40 -5.96 76.03 51.17 -5.72 72.37 51.79 -5.84 74.20 3 0 9.11 -999 ? O1 SO4 C 3 >ALA^C 119 58.81 -7.04 76.52 59.40 -8.04 77.45 59.10 -7.54 76.99 2 0 9.85 -999 ? O1 SO4 C 3 >LEU^C 120 60.00 -5.55 72.18 58.54 -4.03 72.02 59.27 -4.79 72.10 3 0 13.99 -999 ? O1 SO4 C 3 >ASP^C 121 61.37 -10.72 70.55 62.84 -11.96 69.58 62.11 -11.34 70.07 2 0 16.18 -999 ? O1 SO4 C 3 >ARG^C 122 63.79 -3.45 69.26 61.47 -1.46 69.24 62.63 -2.46 69.25 2 0 18.82 -999 ? O1 SO4 C 3 >ASP^C 123 66.00 -9.73 65.14 65.46 -8.52 63.49 65.73 -9.13 64.31 2 0 22.72 -999 ? O1 SO4 C 3 >GLU^C 124 70.85 -9.81 65.54 72.25 -9.96 67.13 71.55 -9.89 66.34 2 0 25.24 -999 ? O1 SO4 C 3 >SER^C 125 68.26 -5.21 62.70 66.50 -6.59 61.75 67.38 -5.90 62.23 2 0 25.06 -999 ? O1 SO4 C 3 >GLY^C 126 66.25 -3.76 65.54 65.97 -4.21 64.95 66.11 -3.98 65.25 1 0 23.04 -999 ? O1 SO4 C 3 >THR^C 127 63.00 -5.01 64.01 63.44 -5.52 61.85 63.22 -5.27 62.93 2 0 23.50 -999 ? O1 SO4 C 3 >CYH^C 128 60.59 -6.29 66.62 58.53 -6.15 68.54 59.56 -6.22 67.58 2 0 15.48 -999 ? O1 SO4 C 3 >ILE^C 129 60.57 -10.77 65.02 61.81 -11.34 64.86 61.19 -11.06 64.94 3 0 18.75 -999 ? O1 SO4 C 3 >GLY^C 130 57.42 -10.69 68.61 57.92 -10.04 68.81 57.67 -10.37 68.71 1 0 13.73 -999 ? O1 SO4 C 3 >ALA^C 131 56.28 -9.28 71.91 55.67 -7.89 71.64 55.97 -8.58 71.78 2 0 11.02 -999 ? O1 SO4 C 3 >ILE^C 132 55.74 -11.98 75.78 56.68 -12.86 76.15 56.21 -12.42 75.96 3 0 6.98 -999 ? O1 SO4 C 3 >HIS^C 133 51.27 -8.98 79.60 50.70 -8.59 81.57 50.98 -8.78 80.58 3 0 -3.41 -999 ? O1 SO4 C 3s >ILE^C 134 56.47 -8.94 81.28 57.54 -8.21 80.80 57.00 -8.57 81.04 3 0 6.95 -999 ? O1 SO4 C 3 >PRO^C 135 54.07 -11.34 84.88 53.95 -9.23 84.17 54.01 -10.28 84.52 3 0 4.12 -999 ? O4 SO4 C 3 >LEU^C 136 52.28 -5.10 87.16 51.02 -3.56 86.24 51.65 -4.33 86.70 3 0 8.65 -999 ? O4 SO4 C 3 >ASP^C 137 55.11 -8.06 90.46 54.08 -9.69 89.63 54.60 -8.88 90.05 2 0 7.81 -999 ? O4 SO4 C 3 >THR^C 138 58.41 -7.84 87.10 57.69 -9.44 85.87 58.05 -8.64 86.48 2 0 8.07 -999 ? O4 SO4 C 3 >TRP^C 139 56.15 -4.57 83.94 55.58 -0.76 83.67 55.87 -2.66 83.81 3 0 10.83 -999 ? O4 SO4 C 3 >GLN^C 140 61.05 -0.20 88.67 61.59 -0.39 90.77 61.32 -0.30 89.72 2 0 16.91 -999 ? O3 PO4 C 2 >ILE^C 141 59.74 3.71 85.36 59.80 4.57 83.99 59.77 4.14 84.67 3 0 12.15 -999 ? O1 PO4 C 2 >ASN^C 144 65.08 8.44 82.42 64.04 10.21 82.03 64.56 9.33 82.22 2 0 15.22 -999 ? O1 PO4 C 2 >THR^C 145 65.34 3.88 83.60 67.36 3.68 84.32 66.35 3.78 83.96 2 0 19.35 -999 ? O1 PO4 C 2 >VAL^C 146 63.22 0.86 82.95 61.76 0.64 81.33 62.49 0.75 82.14 3 0 16.08 -999 ? O1 PO4 C 2 >ARG^C 147 65.91 -0.43 87.96 68.97 -0.86 87.99 67.44 -0.65 87.97 2 0 22.08 -999 ? O4 SO4 C 3 >VAL^C 148 62.95 -5.61 84.22 62.13 -6.28 82.39 62.54 -5.95 83.30 3 0 13.24 -999 ? O3 SO4 C 3 >ASN^C 149 63.95 -9.45 86.13 62.15 -10.42 85.55 63.05 -9.93 85.84 2 0 11.26 -999 ? O3 SO4 C 3 >GLY^C 150 65.87 -5.75 88.77 65.93 -5.82 87.97 65.90 -5.79 88.37 1 0 17.41 -999 ? O3 SO4 C 3 >ALA^C 152 68.11 -2.02 83.84 69.07 -0.87 83.95 68.59 -1.45 83.89 2 0 21.51 -999 ? O1 SO4 C 3 >VAL^C 153 67.28 -2.57 80.27 65.43 -3.64 79.69 66.36 -3.10 79.98 3 0 17.79 -999 ? O1 SO4 C 3 >ASP^C 154 67.95 -1.32 75.69 68.30 0.04 74.08 68.12 -0.64 74.88 2 0 22.13 -999 ? O1 SO4 C 3 >PRO^C 155 65.49 3.27 76.72 64.90 1.17 76.61 65.19 2.22 76.66 3 0 18.86 -999 ? O1 PO4 C 2 >MET?C 156 63.90 -0.23 73.19 64.38 1.68 70.17 64.14 0.73 71.68 2 0 21.50 -999 ? O1 PO4 C 2 >GLU^C 157 65.92 -4.98 74.85 65.82 -5.65 72.74 65.87 -5.31 73.80 2 0 17.98 -999 ? O1 SO4 C 3 >VAL^C 158 60.25 -2.75 76.00 60.15 -1.98 78.05 60.20 -2.36 77.02 3 0 13.90 -999 ? O1 SO4 C 3 >CYH^C 159 56.89 -1.16 75.15 54.75 -0.67 73.39 55.82 -0.92 74.27 2 0 14.13 -999 ? O1 SO4 C 3 >ILE^C 160 55.61 1.26 78.87 56.13 1.48 80.12 55.87 1.37 79.49 3 0 11.11 -999 ? O1 PO4 C 2 >PHE^C 161 50.60 -0.58 76.11 51.09 -2.15 73.90 50.84 -1.36 75.00 3 0 12.23 -999 ? O1 SO4 C 3 >VAL^C 162 49.43 4.10 79.51 50.22 6.04 80.00 49.82 5.07 79.76 3 0 5.21 -999 ? O2 PO4 C 2 >GLY^C 163 45.76 3.56 80.21 46.06 4.32 80.20 45.91 3.94 80.21 1 0 5.20 -999 ? O2 PO4 C 2 >ILE^C 164 41.46 5.47 79.95 40.58 4.34 79.48 41.02 4.91 79.72 3 0 7.07 -999 ? O2 PO4 C 2 >HIS^C 165 41.15 5.29 84.79 40.26 3.39 84.73 40.71 4.34 84.76 3 0 6.27 -999 ? O3 PO4 A 1s >GLY^C 166 45.34 5.39 87.07 44.67 4.97 86.92 45.00 5.18 86.99 1 0 -4.20 -999 ? O3 PO4 C 2s >GLY^C 167 43.66 2.06 87.47 43.30 2.72 87.81 43.48 2.39 87.64 1 0 7.52 -999 ? O3 PO4 C 2 >LEU^C 168 39.74 -0.24 88.88 38.18 0.03 87.49 38.96 -0.10 88.19 3 0 11.22 -999 ? O3 PO4 A 1 >LEU^C 169 44.11 -1.22 92.00 43.95 -3.37 92.14 44.03 -2.29 92.07 3 0 12.95 -999 ? O3 PO4 C 2 >THR^C 170 43.67 3.24 92.79 45.15 4.77 92.40 44.41 4.01 92.60 2 0 7.49 -999 ? O4 PO4 A 1 >HIS^C 171 40.86 6.07 89.97 42.28 7.31 89.07 41.57 6.69 89.52 3 0 5.32 -999 ? O4 PO4 A 1 >ALA^C 172 37.70 2.29 92.89 37.07 1.52 91.73 37.38 1.91 92.31 2 0 12.33 -999 ? O3 PO4 A 1 >SER^C 173 39.32 0.64 95.83 40.70 0.71 97.76 40.01 0.67 96.79 2 0 14.66 -999 ? O4 PO4 A 1 >GLU^C 174 36.00 3.87 99.86 35.57 5.96 100.06 35.78 4.91 99.96 2 0 16.05 -999 ? O4 PO4 A 1 >THR^C 175 33.83 1.16 96.19 33.66 2.06 94.24 33.75 1.61 95.22 2 0 15.41 -999 ? O4 PO4 A 1 >PHE^C 176 36.57 -2.64 93.76 36.93 -2.15 91.11 36.75 -2.40 92.44 3 0 15.60 -999 ? O3 PO4 A 1 >THR^C 177 35.48 -2.69 99.53 36.87 -2.01 100.96 36.17 -2.35 100.24 2 0 19.90 -999 ? O4 PO4 A 1 >ASP^C 178 31.55 0.00 99.57 29.38 0.24 99.68 30.47 0.12 99.62 2 0 22.04 -999 ? O4 PO4 A 1 >ALA^C 179 30.75 -3.74 97.32 31.18 -3.79 95.90 30.96 -3.77 96.61 2 0 21.27 -999 ? O3 PO4 A 1 >ARG^C 180 35.44 -8.63 99.81 37.47 -7.16 101.49 36.46 -7.89 100.65 2 0 23.17 -999 ? O4 SO4 C 3 >ASN^C 181 31.94 -4.45 103.13 33.92 -4.70 103.87 32.93 -4.58 103.50 2 0 24.73 -999 ? O4 PO4 A 1 >LEU^C 182 27.32 -4.58 100.44 25.70 -3.22 100.39 26.51 -3.90 100.42 3 0 24.93 -999 ? O3 GOL A 350 >VAL^C 183 27.43 -8.94 100.69 27.64 -9.99 98.82 27.54 -9.46 99.76 3 0 27.58 -999 ? O3 GOL A 350 >ARG^C 184 32.87 -10.25 103.74 35.72 -10.62 102.80 34.30 -10.44 103.27 2 0 24.77 -999 ? O4 SO4 C 3 >ALA^C 185 26.99 -7.89 106.12 26.81 -6.39 105.89 26.90 -7.14 106.01 2 0 21.03 -999 ? O3 GOL A 350 >ALA^C 186 23.88 -9.43 104.54 23.56 -9.32 103.11 23.72 -9.37 103.83 2 0 23.38 -999 ? O3 GOL A 350 >ALA^C 187 25.23 -12.89 105.29 26.52 -13.44 104.79 25.88 -13.17 105.04 2 0 25.17 -999 ? O3 GOL A 350 >ARG^C 188 28.83 -9.63 109.95 30.60 -7.40 108.78 29.72 -8.52 109.37 2 0 21.36 -999 ? O3 GOL A 350 >VAL^C 189 22.79 -9.90 109.21 22.40 -7.83 108.91 22.60 -8.87 109.06 3 0 18.03 -999 ? O3 GOL A 350 >ALA^C 190 20.20 -12.06 107.59 20.27 -12.89 106.27 20.24 -12.47 106.93 2 0 22.10 -999 ? O3 GOL A 350 >GLN^C 191 20.08 -16.88 109.51 20.88 -18.81 109.62 20.48 -17.84 109.56 2 0 24.39 -999 ? O3 GOL A 350 >ASN^C 192 22.89 -12.72 113.79 22.79 -14.62 114.59 22.84 -13.67 114.19 2 0 18.81 -999 ? O3 GOL A 350 >PRO^C 193 18.11 -10.11 112.78 20.28 -9.56 112.78 19.20 -9.83 112.78 3 0 15.19 -999 ? O3 GOL A 350 >ALA^C 194 21.16 -7.41 115.96 20.32 -7.68 117.21 20.74 -7.55 116.58 2 0 11.09 -999 ? O3 GOL A 350 >ALA^C 195 24.89 -6.60 116.09 25.56 -5.36 115.49 25.23 -5.98 115.79 2 0 13.03 -999 ? O3 GOL A 350 >LEU^C 196 25.25 -4.70 120.25 26.43 -4.05 121.88 25.84 -4.37 121.07 3 0 10.51 -999 ? O3 GOL A 350 >ILE^C 197 23.75 -9.69 122.75 22.36 -10.15 122.39 23.05 -9.92 122.57 3 0 12.65 -999 ? O3 GOL A 350 >GLU^C 198 22.47 -4.82 127.70 21.08 -3.24 128.05 21.78 -4.03 127.87 2 0 7.85 -999 ? O3 GOL A 350 >LEU^C 199 24.14 -9.60 129.71 24.53 -11.62 129.16 24.34 -10.61 129.44 3 0 15.31 -999 ? O1 GOL A 350 >ARG^C 200 18.62 -3.85 131.29 17.38 -2.30 128.97 18.00 -3.07 130.13 2 0 5.77 -999 ? O1 GOL A 350 >GLN^C 201 22.17 -8.53 136.82 20.52 -9.79 137.50 21.34 -9.16 137.16 2 0 17.42 -999 ? O1 GOL A 350 >THR^C 202 17.42 -5.89 136.69 15.47 -6.70 136.39 16.44 -6.29 136.54 2 0 13.81 -999 ? O1 GOL A 350 >ASN^C 203 18.09 -8.59 140.23 16.37 -9.50 140.94 17.23 -9.05 140.58 2 0 19.21 -999 ? O1 GOL A 350 >ALA^C 205 21.09 -10.11 143.13 20.67 -11.04 142.02 20.88 -10.57 142.58 2 0 21.67 -999 ? O1 GOL A 350 >LEU^C 207 26.08 -11.96 140.06 24.23 -12.20 139.04 25.15 -12.08 139.55 3 0 22.07 -999 ? O1 GOL A 350 >SER^C 208 30.29 -12.93 141.40 30.17 -15.35 141.24 30.23 -14.14 141.32 2 0 27.59 -999 ? O1 GOL A 350 >PRO^C 209 33.51 -10.65 139.73 31.89 -11.95 139.01 32.70 -11.30 139.37 3 0 25.86 -999 ? O3 GOL A 350 >ASP^C 210 33.19 -16.58 138.82 35.33 -16.28 139.02 34.26 -16.43 138.92 2 0 29.94 -999 ? O3 GOL A 350 >ASP^C 211 27.91 -15.35 138.99 27.58 -16.63 140.67 27.74 -15.99 139.83 2 0 26.67 -999 ? O1 GOL A 350 >VAL^C 212 28.51 -13.35 135.16 28.45 -11.19 135.18 28.48 -12.27 135.17 3 0 21.42 -999 ? O1 GOL A 350 >ASP^C 213 32.78 -15.27 133.73 34.19 -15.89 132.21 33.49 -15.58 132.97 2 0 25.89 -999 ? O3 GOL A 350 >ARG^C 214 29.58 -20.27 136.16 31.43 -21.52 138.30 30.51 -20.89 137.23 2 0 30.71 -999 ? O1 GOL A 350 >ILE^C 215 25.02 -15.98 132.23 24.26 -15.43 133.53 24.64 -15.71 132.88 3 0 20.57 -999 ? O1 GOL A 350 >ILE^C 216 29.37 -13.57 129.44 29.96 -12.15 129.14 29.67 -12.86 129.29 3 0 19.90 -999 ? O3 GOL A 350 >ASN^C 217 30.82 -18.50 128.76 32.72 -17.65 129.27 31.77 -18.07 129.01 2 0 25.29 -999 ? O3 GOL A 350 >GLY^C 218 26.73 -19.53 127.55 26.93 -18.79 127.23 26.83 -19.16 127.39 1 0 23.35 -999 ? O1 GOL A 350 >TYR^C 219 23.56 -15.44 126.38 21.10 -15.75 127.52 22.33 -15.59 126.95 3 0 17.76 -999 ? O1 GOL A 350 >VAL^C 220 28.55 -16.45 123.51 30.73 -16.23 123.70 29.64 -16.34 123.60 3 0 21.59 -999 ? O3 GOL A 350 >ALA^C 221 28.18 -20.17 122.76 28.10 -21.33 123.80 28.14 -20.75 123.28 2 0 25.12 -999 ? O3 GOL A 350 >ALA^C 222 24.63 -19.65 121.59 23.54 -19.01 122.38 24.08 -19.33 121.98 2 0 21.27 -999 ? O3 GOL A 350 >ARG^C 223 25.53 -13.27 120.51 24.74 -11.72 117.90 25.14 -12.49 119.20 2 0 15.86 -999 ? O3 GOL A 350 >GLY^C 225 25.33 -21.57 117.27 25.82 -21.65 117.85 25.58 -21.61 117.56 1 0 24.91 -999 ? O3 GOL A 350 >ASN^C 227 23.48 -24.83 123.14 24.93 -25.73 124.43 24.20 -25.28 123.79 2 0 27.94 -999 ? O1 GOL A 350 >SER^C 228 21.10 -24.61 118.82 18.81 -25.19 118.36 19.95 -24.90 118.59 2 0 26.54 -999 ? O1 GOL A 350 >GLY^C 229 21.08 -20.92 119.78 20.93 -21.49 120.32 21.01 -21.20 120.05 1 0 22.64 -999 ? O1 GOL A 350 >VAL^C 230 19.76 -21.49 123.25 18.21 -22.91 123.75 18.98 -22.20 123.50 3 0 22.92 -999 ? O1 GOL A 350 >GLY^C 231 21.16 -19.58 126.23 20.33 -19.79 126.31 20.75 -19.69 126.27 1 0 20.96 -999 ? O1 GOL A 350 >PHE^C 232 20.03 -20.33 132.06 18.81 -20.24 134.54 19.42 -20.28 133.30 3 0 22.87 -999 ? O1 GOL A 350 >SER^C 233 19.60 -16.01 131.85 19.29 -14.20 130.32 19.45 -15.11 131.09 2 0 16.26 -999 ? O1 GOL A 350 >SER^C 234 20.01 -16.38 135.56 21.48 -14.90 136.73 20.74 -15.64 136.14 2 0 20.62 -999 ? O1 GOL A 350 >SER^C 235 17.58 -14.61 137.77 16.41 -14.00 139.73 16.99 -14.31 138.75 2 0 20.96 -999 ? O1 GOL A 350 >GLY^C 236 16.86 -10.98 137.22 17.23 -11.41 136.64 17.05 -11.20 136.93 1 0 17.13 -999 ? O1 GOL A 350 >LEU^C 237 20.27 -11.87 133.99 22.27 -11.63 133.21 21.27 -11.75 133.60 3 0 16.43 -999 ? O1 GOL A 350 >GLU^C 238 15.57 -9.04 131.97 14.11 -7.42 132.04 14.84 -8.23 132.00 2 0 10.82 -999 ? O1 GOL A 350 >VAL^C 239 18.94 -10.10 127.25 19.06 -11.95 126.16 19.00 -11.03 126.71 3 0 12.29 -999 ? O1 GOL A 350 >HIS^C 240 17.31 -5.78 126.97 15.95 -5.65 128.57 16.63 -5.72 127.77 3 0 7.10 -999 ? O1 GOL A 350 >GLU^C 241 17.68 -8.70 120.51 16.13 -9.19 119.14 16.90 -8.95 119.82 2 0 10.99 -999 ? O1 GOL A 350 >HIS^C 242 20.74 -2.67 122.36 19.81 -2.37 124.20 20.28 -2.52 123.28 3 0 4.91 -999 ? O3 GOL A 350 >GLU^C 243 23.94 -2.18 117.90 24.72 -0.31 117.59 24.33 -1.25 117.74 2 0 9.39 -999 ? O3 GOL A 350 >MET?C 244 19.16 -4.00 114.50 17.15 -6.63 115.37 18.15 -5.31 114.94 2 0 10.94 -999 ? O3 GOL A 350 >ALA^C 245 20.22 -3.81 110.90 20.83 -4.93 110.20 20.53 -4.37 110.55 2 0 14.64 -999 ? O3 GOL A 350 >LYS^C 246 18.28 -1.94 108.29 15.71 1.82 110.24 17.00 -0.06 109.26 2 0 12.54 -999 ? C3 GOL A 350 >GLU^C 247 14.89 -5.34 105.86 13.62 -7.05 105.88 14.25 -6.20 105.87 2 0 19.31 -999 ? O3 GOL A 350 >ASN^C 248 15.22 -1.11 103.18 13.30 -1.98 103.43 14.26 -1.54 103.30 2 0 19.97 -999 ? C3 GOL A 350 >LEU^C 249 20.26 0.24 104.59 21.00 2.21 104.69 20.63 1.22 104.64 3 0 18.63 -999 ? O3 GOL A 350 >LEU^C 250 21.41 -4.64 103.76 22.93 -4.85 105.34 22.17 -4.75 104.55 3 0 19.99 -999 ? O3 GOL A 350 >ILE^C 251 17.53 -4.82 99.99 16.40 -5.60 99.90 16.97 -5.21 99.95 3 0 23.89 -999 ? O3 GOL A 350 >GLU^C 252 17.18 0.00 98.52 16.21 -0.16 96.63 16.70 -0.08 97.57 2 0 26.24 -999 ? C3 GOL A 350 >GLY^C 253 22.88 -0.97 98.90 22.53 -1.59 98.45 22.71 -1.28 98.68 1 0 24.82 -999 ? O3 GOL A 350 >ARG^C 254 23.35 -7.94 97.22 23.98 -10.93 97.40 23.67 -9.43 97.31 2 0 29.12 -999 ? O3 GOL A 350 >ASN^C 255 20.84 -2.76 93.44 20.74 -2.72 91.29 20.79 -2.74 92.37 2 0 27.08 -999 ? O3 PO4 A 1 >ALA^C 256 23.73 0.45 94.30 23.46 1.31 95.51 23.59 0.88 94.90 2 0 24.43 -999 ? O3 PO4 A 1 >ALA^C 257 27.09 -1.18 94.89 27.46 -2.22 95.92 27.28 -1.70 95.41 2 0 22.91 -999 ? O3 PO4 A 1 >ALA^C 258 26.68 -2.96 91.58 25.57 -3.92 91.20 26.13 -3.44 91.39 2 0 23.65 -999 ? O3 PO4 A 1 >VAL^C 259 25.82 0.22 89.67 23.96 1.41 89.34 24.89 0.81 89.51 3 0 21.56 -999 ? O3 PO4 A 1 >ASP^C 260 29.08 2.18 92.65 28.39 4.07 93.30 28.74 3.13 92.98 2 0 18.44 -999 ? O4 PO4 A 1 >VAL^C 261 31.06 -0.95 90.00 31.56 -2.97 90.53 31.31 -1.96 90.27 3 0 17.88 -999 ? O3 PO4 A 1 >ALA^C 262 29.51 -0.55 86.60 28.07 -0.58 86.27 28.79 -0.57 86.44 2 0 19.06 -999 ? O3 PO4 A 1 >ARG^C 263 27.88 5.21 88.82 25.24 6.04 90.06 26.56 5.63 89.44 2 0 19.53 -999 ? O2 PO4 A 1 >ALA^C 264 33.91 2.74 87.69 34.38 2.15 88.96 34.14 2.44 88.33 2 0 12.74 -999 ? O3 PO4 A 1 >MET?C 265 34.43 0.19 85.01 35.25 -3.31 86.93 34.84 -1.56 85.97 2 0 15.67 -999 ? O3 PO4 A 1 >ASN^C 266 34.09 2.54 81.47 33.96 4.28 80.33 34.02 3.41 80.90 2 0 12.67 -999 ? O3 PO4 A 1 >VAL^C 267 30.11 -0.29 81.51 30.51 -2.40 81.24 30.31 -1.34 81.38 3 0 18.13 -999 ? O3 PO4 A 1 >PRO^C 268 26.42 0.56 79.38 27.05 0.09 81.42 26.73 0.33 80.40 3 0 20.43 -999 ? O3 PO4 A 1 >ALA^C 269 24.71 -1.30 84.63 24.00 -0.55 85.66 24.36 -0.93 85.15 2 0 22.59 -999 ? O3 PO4 A 1 >ALA^C 270 22.16 -3.25 82.52 21.19 -2.71 81.48 21.68 -2.98 82.00 2 0 26.40 -999 ? O3 PO4 A 1 >PHE^C 271 26.12 -3.88 78.92 25.43 -3.38 76.27 25.77 -3.63 77.59 3 0 24.01 -999 ? O3 PO4 A 1 >ILE^C 272 27.15 -5.98 85.36 28.06 -5.11 85.93 27.60 -5.55 85.64 3 0 22.41 -999 ? O3 PO4 A 1 >ASP^C 273 22.33 -8.40 85.40 22.12 -9.44 83.57 22.23 -8.92 84.48 2 0 27.91 -999 ? O2 SO4 C 3 >ALA^C 274 22.28 -4.08 87.76 23.41 -3.13 88.02 22.84 -3.60 87.89 2 0 24.47 -999 ? O3 PO4 A 1 >THR^C 275 18.91 -2.42 87.84 17.74 -3.53 89.24 18.32 -2.98 88.54 2 0 29.75 -999 ? O3 PO4 A 1 >VAL^C 276 18.14 1.25 87.26 19.59 2.39 86.19 18.86 1.82 86.73 3 0 26.50 -999 ? O2 PO4 A 1 >ASN^C 285 19.60 -8.01 68.40 19.97 -6.20 67.34 19.79 -7.11 67.87 2 0 33.80 -999 ? O2 SO4 C 3 >ALA^C 286 23.39 -9.05 70.17 23.89 -10.51 69.82 23.64 -9.78 70.00 2 0 28.53 -999 ? O2 SO4 C 3 >ALA^C 287 24.69 -6.76 67.47 24.21 -6.74 66.03 24.45 -6.75 66.75 2 0 30.67 -999 ? O2 SO4 C 3 >SER^C 288 23.40 -3.63 69.18 21.27 -4.00 68.32 22.33 -3.82 68.75 2 0 31.52 -999 ? O2 PO4 C 2 >ARG^C 289 22.35 -6.76 74.88 23.79 -7.88 77.41 23.07 -7.32 76.14 2 0 26.84 -999 ? O2 SO4 C 3 >MET?C 290 28.01 -5.30 71.11 30.93 -6.82 71.50 29.47 -6.06 71.31 2 0 22.39 -999 ? O2 SO4 C 3 >ILE^C 291 27.14 -1.35 68.33 26.77 -1.08 67.13 26.95 -1.21 67.73 3 0 26.35 -999 ? O2 PO4 C 2 >GLU^C 292 25.64 -0.04 74.65 25.28 2.04 74.54 25.46 1.00 74.60 2 0 23.18 -999 ? O3 PO4 A 1 >LEU^C 293 29.75 -3.55 74.78 30.70 -4.49 76.45 30.22 -4.02 75.61 3 0 21.57 -999 ? O2 PO4 C 2 >VAL^C 294 32.36 -1.26 72.12 32.97 -2.16 70.24 32.67 -1.71 71.18 3 0 20.52 -999 ? O2 PO4 C 2 >THR^C 295 31.31 2.33 71.58 29.92 3.28 70.35 30.62 2.81 70.97 2 0 21.25 -999 ? O2 PO4 C 2 >PHE^C 296 29.17 4.61 74.94 27.52 6.09 73.26 28.35 5.35 74.10 3 0 20.06 -999 ? O3 PO4 A 1 >GLY^C 297 33.05 0.71 77.09 33.34 0.92 76.42 33.20 0.82 76.75 1 0 16.42 -999 ? O2 PO4 C 2 >VAL^C 298 35.93 -0.66 75.09 35.82 -2.75 74.50 35.88 -1.70 74.79 3 0 16.51 -999 ? O2 PO4 C 2 >GLU^C 299 35.61 2.01 70.39 36.92 2.05 68.65 36.26 2.03 69.52 2 0 18.01 -999 ? O2 PO4 C 2 >PRO^C 300 36.60 4.09 76.31 38.14 3.71 74.78 37.37 3.90 75.55 3 0 12.36 -999 ? O2 PO4 C 2 >LEU^C 301 40.59 -0.06 76.70 40.39 -0.37 78.75 40.49 -0.22 77.73 3 0 11.43 -999 ? O2 PO4 C 2 >MET?C 302 41.35 0.19 72.44 38.26 -2.06 70.57 39.80 -0.93 71.51 2 0 17.82 -999 ? O2 PO4 C 2 >SER^C 303 42.06 3.78 71.59 40.11 4.98 70.86 41.09 4.38 71.23 2 0 13.74 -999 ? O2 PO4 C 2 >ALA^C 304 44.79 4.01 74.21 44.55 3.81 75.69 44.67 3.91 74.95 2 0 8.36 -999 ? O2 PO4 C 2 >ILE^C 305 45.82 -0.60 73.16 45.72 -1.92 73.70 45.77 -1.26 73.43 3 0 13.11 -999 ? O2 PO4 C 2 >GLU^C 306 44.25 1.39 68.12 42.36 2.11 67.49 43.30 1.75 67.80 2 0 16.76 -999 ? O2 PO4 C 2 >ALA^C 307 47.86 5.17 70.38 47.46 5.96 71.51 47.66 5.56 70.94 2 0 11.26 -999 ? O2 PO4 C 2 >ARG^C 308 53.37 3.05 73.83 56.24 2.56 73.03 54.81 2.81 73.43 2 0 14.08 -999 ? O1 PO4 C 2 >LEU^C 309 50.17 -0.05 68.66 50.15 -2.01 69.59 50.16 -1.03 69.12 3 0 16.10 -999 ? O1 SO4 C 3 >ASN^C 310 49.71 4.31 66.02 48.80 2.98 64.71 49.25 3.64 65.36 2 0 18.68 -999 ? O2 PO4 C 2 >GLN^C 311 53.70 6.28 69.81 54.10 8.38 69.81 53.90 7.33 69.81 2 0 14.21 -999 ? O1 PO4 C 2 >PRO^C 312 57.88 7.15 66.03 56.87 5.18 65.91 57.38 6.16 65.97 3 0 19.28 -999 ? O1 PO4 C 2 >ASP^C 313 59.64 2.60 69.11 58.19 3.08 70.48 58.91 2.84 69.79 2 0 16.78 -999 ? O1 PO4 C 2 >MET?C 314 56.30 0.09 67.29 56.54 -1.69 70.04 56.42 -0.80 68.67 2 0 15.92 -999 ? O1 SO4 C 3 >HIS^C 315 52.73 0.68 62.57 51.96 0.31 60.66 52.35 0.50 61.61 3 0 22.95 -999 ? O1 SO4 C 3 >ALA^C 316 56.98 3.08 61.70 58.20 2.64 61.01 57.59 2.86 61.35 2 0 24.78 -999 ? O1 PO4 C 2 >ASP^C 317 54.20 2.59 57.93 53.82 3.50 56.14 54.01 3.05 57.03 2 0 27.74 -999 ? O2 PO4 C 2 >HIS^C 318 52.69 6.29 63.18 53.72 8.09 63.44 53.21 7.19 63.31 3 0 20.26 -999 ? O1 PO4 C 2 >LEU^C 319 51.85 8.88 59.10 52.26 10.98 59.43 52.06 9.93 59.26 3 0 23.95 -999 ? O1 PO4 C 2 >ALA^C 320 50.01 6.43 56.10 51.07 6.02 55.11 50.54 6.23 55.61 2 0 27.85 -999 ? O2 PO4 C 2 >ASN^C 321 49.36 1.92 56.54 49.25 2.22 54.45 49.30 2.07 55.50 2 0 28.82 -999 ? O2 PO4 C 2 >PRO^C 322 46.09 4.61 60.32 47.89 3.31 60.28 46.99 3.96 60.30 3 0 22.62 -999 ? O2 PO4 C 2 >LEU^C 323 48.52 -0.40 63.73 49.16 -2.42 64.02 48.84 -1.41 63.87 3 0 20.11 -999 ? O1 SO4 C 3 >PHE^C 325 41.83 -2.66 68.57 43.48 -3.24 70.67 42.66 -2.95 69.62 3 0 16.70 -999 ? O1 SO4 C 3 >ASP^C 326 39.12 -4.89 62.76 37.79 -4.81 61.06 38.45 -4.85 61.91 2 0 24.83 -999 ? O1 SO4 C 3 >PRO^C 327 36.08 -2.05 66.68 36.11 -4.00 65.66 36.10 -3.03 66.17 3 0 22.44 -999 ? O2 PO4 C 2 >ALA^C 328 33.60 -4.90 62.77 33.91 -4.30 61.41 33.75 -4.60 62.09 2 0 27.00 -999 ? O1 SO4 C 3 >ALA^C 329 35.26 -8.32 62.96 36.74 -8.56 63.26 36.00 -8.44 63.11 2 0 22.87 -999 ? O1 SO4 C 3 >LEU^C 330 33.35 -8.12 67.41 34.73 -7.92 68.98 34.04 -8.02 68.19 3 0 21.40 -999 ? O2 SO4 C 3 >LEU^C 331 29.69 -6.93 63.92 29.11 -5.46 65.35 29.40 -6.19 64.64 3 0 27.51 -999 ? O2 SO4 C 3 >ASP^C 332 32.10 -10.39 60.56 32.10 -8.54 59.45 32.10 -9.47 60.00 2 0 28.72 -999 ? O1 SO4 C 3 >ALA^C 333 31.58 -13.42 63.83 32.50 -13.34 64.99 32.04 -13.38 64.41 2 0 23.92 -999 ? O2 SO4 C 3 >ILE^C 334 27.17 -11.92 65.37 26.51 -11.05 66.13 26.84 -11.49 65.75 3 0 27.90 -999 ? O2 SO4 C 3 >PRO^C 335 26.67 -17.18 64.73 26.32 -15.29 63.58 26.49 -16.24 64.16 3 0 29.12 -999 ? O2 SO4 C 3 >THR^C 336 22.51 -14.78 61.44 23.09 -13.38 59.81 22.80 -14.08 60.63 2 0 34.39 -999 ? O2 SO4 C 3