REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-MAY-08 2ZOP COMPND PUTATIVE UNCHARACTERIZED PROTEIN TTHB164; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 SYNONYM: CRISPR-ASSOCIATED CMR5 FAMILY PROTEIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS HB8; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 GENE: TTHB164; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-11A AUTHOR K.SAKAMOTO,Y.AGARI,A.SHINKAI,S.YOKOYAMA,S.KURAMITSU,RIKEN AUTHOR 2 STRUCTURAL GENOMICS/PROTEOMICS INITIATIVE (RSGI) HET MSE A 1 8 HET MSE A 31 8 HET MSE B 1 8 HET MSE B 31 8 HET MSE C 31 8 HET MSE D 31 8 HET MSE E 31 8 HET MSE F 31 8 HET SO4 A 302 5 HET SO4 A 304 5 HET SO4 B 301 5 HET SO4 B 303 5 HET SO4 B 305 5 HET SO4 C 306 5 HET SO4 F 307 5 SITE 1 AC1 4 ARG A 54 GLY A 55 LYS A 56 HIS A 59 SITE 1 AC2 4 MSE A 1 ARG A 2 ARG F 92 ARG F 95 SITE 1 AC3 6 ARG A 17 LYS A 21 HOH A 200 MSE B 1 SITE 1 AC4 4 ARG B 54 GLY B 55 LYS B 56 HIS B 59 SITE 1 AC5 4 ARG A 25 THR B 3 ARG B 4 SER B 5 SITE 1 AC6 4 ARG C 4 SER C 5 HOH C 212 ARG D 25 SITE 1 AC7 5 TYR B 13 ARG E 17 LYS E 21 ARG F 17 >MET?A 1 73.70 83.08 29.66 73.33 79.57 32.07 73.51 81.32 30.86 2 0 -5.12 -999 ? O3 SO4 A 304s >ARG.A 2 72.12 81.72 23.63 72.96 79.03 22.42 72.54 80.38 23.03 2 0 -3.97 -999 ? O1 SO4 A 304s >THR~A 3 67.50 81.41 28.72 66.04 82.95 28.38 66.77 82.18 28.55 2 0 8.08 -999 ? O3 SO4 A 304 >ARG~A 4 64.19 74.96 29.56 61.24 74.77 30.40 62.71 74.86 29.98 2 0 13.80 -999 ? O3 SO4 A 304 >SER~A 5 63.71 79.08 25.38 62.74 81.13 26.23 63.23 80.10 25.81 2 0 10.82 -999 ? O3 SO4 A 304 >GLN~A 6 67.98 83.28 23.77 68.13 85.24 24.60 68.06 84.26 24.19 2 0 7.77 -999 ? O3 SO4 A 304 >VAL~A 7 68.58 78.33 23.28 69.90 77.12 24.51 69.24 77.72 23.89 3 0 5.78 -999 ? O3 SO4 A 304 >TRP~A 8 65.28 74.13 23.44 62.37 74.55 26.06 63.83 74.34 24.75 3 0 11.49 -999 ? O3 SO4 A 304 >ALA~A 9 64.94 79.56 19.46 64.65 80.95 20.03 64.80 80.25 19.75 2 0 11.27 -999 ? O3 SO4 A 304 >GLN~A 10 69.49 81.86 19.31 70.98 82.77 20.52 70.23 82.32 19.92 2 0 7.18 -999 ? O1 SO4 A 304 >LYS~A 11 68.96 76.04 17.59 72.18 72.82 20.57 70.57 74.43 19.08 2 0 9.21 -999 ? O1 SO4 A 304 >ALA~A 12 65.67 76.04 15.69 64.32 76.51 16.26 64.99 76.27 15.98 2 0 14.56 -999 ? O3 SO4 A 304 >TYR~A 13 68.25 81.25 13.51 69.34 83.26 11.91 68.79 82.25 12.71 3 0 14.52 -999 ? O1 SO4 A 304 >GLU~A 14 72.27 75.74 12.93 73.86 75.17 14.18 73.07 75.46 13.56 2 0 12.34 -999 ? O1 SO4 A 304 >LYS~A 15 67.94 73.90 11.78 69.93 69.48 14.22 68.94 71.69 13.00 2 0 16.29 -999 ? O1 SO4 A 304 >VAL~A 16 65.76 76.07 9.53 63.88 77.15 9.86 64.82 76.61 9.70 3 0 17.79 -999 ? O2 SO4 A 302 >ARG~A 17 71.76 78.70 10.23 74.71 79.51 10.12 73.24 79.11 10.17 2 0 -15.37 -999 ? O1 SO4 A 304s >GLU~A 18 71.79 73.88 8.79 72.27 72.70 10.49 72.03 73.29 9.64 2 0 16.91 -999 ? O1 SO4 A 304 >ALA~A 19 66.72 73.11 5.63 65.41 72.96 6.41 66.06 73.04 6.02 2 0 14.69 -999 ? O2 SO4 A 302 >ALA~A 20 66.55 76.25 3.47 66.75 77.68 3.99 66.65 76.97 3.73 2 0 18.85 -999 ? O2 SO4 A 302 >LYS.A 21 69.59 74.90 1.59 70.97 79.26 4.53 70.28 77.08 3.06 2 0 -21.40 -999 ? O1 SO4 A 304s >GLY.A 22 68.21 71.46 0.84 67.73 72.07 0.69 67.97 71.76 0.77 1 0 16.08 -999 ? O2 SO4 A 302 >GLU.A 23 66.45 67.54 -1.69 66.93 66.01 -3.09 66.69 66.78 -2.39 2 0 14.27 -999 ? O2 SO4 A 302 >GLY~A 24 62.02 69.90 -0.14 62.54 70.51 0.01 62.28 70.21 -0.06 1 0 10.70 -999 ? O2 SO4 A 302 >ARG~A 25 64.08 76.17 0.18 65.00 78.28 -1.86 64.54 77.22 -0.84 2 0 -19.16 -999 ? O2 SO4 A 302s >GLY~A 26 58.87 73.87 0.97 59.14 73.19 1.37 59.01 73.53 1.17 1 0 11.88 -999 ? O2 SO4 A 302 >GLU~A 27 57.72 69.11 0.46 58.30 67.24 -0.37 58.01 68.18 0.05 2 0 6.88 -999 ? O2 SO4 A 302 >TYR~A 28 61.97 71.71 6.84 63.32 71.82 9.28 62.64 71.77 8.06 3 0 12.41 -999 ? O2 SO4 A 302 >ARG~A 29 57.39 78.16 4.31 54.56 79.20 3.80 55.98 78.68 4.06 2 0 15.62 -999 ? O1 SO4 A 302 >ASP~A 30 54.19 72.22 4.38 53.98 73.23 2.54 54.08 72.73 3.46 2 0 9.70 -999 ? O1 SO4 A 302 >MET?A 31 55.29 70.76 8.38 54.64 67.41 9.48 54.96 69.08 8.93 2 0 7.07 -999 ? O2 SO4 A 302 >ALA~A 32 56.83 73.49 10.54 58.00 74.39 10.13 57.41 73.94 10.33 2 0 13.30 -999 ? O2 SO4 A 302 >LEU~A 33 53.29 76.35 8.81 54.26 78.19 8.19 53.77 77.27 8.50 3 0 14.41 -999 ? O1 SO4 A 302 >LYS~A 34 51.33 72.75 10.80 46.75 72.04 9.06 49.04 72.39 9.93 2 0 11.41 -999 ? O1 SO4 A 302 >LEU~A 35 54.47 70.96 14.08 55.15 69.33 15.34 54.81 70.15 14.71 3 0 12.92 -999 ? O1 SO4 A 302 >PRO~A 36 53.62 75.25 15.59 52.29 73.49 15.91 52.95 74.37 15.75 3 0 16.05 -999 ? O1 SO4 A 302 >VAL~A 37 48.39 73.38 15.39 47.23 74.17 13.71 47.81 73.78 14.55 3 0 15.48 -999 ? O1 SO4 A 302 >LEU~A 38 49.37 68.62 14.87 48.84 67.89 12.92 49.10 68.25 13.90 3 0 11.62 -999 ? O1 SO4 A 302 >VAL~A 39 50.06 69.69 19.14 52.07 69.95 20.01 51.06 69.82 19.57 3 0 17.02 -999 ? O1 SO4 A 302 >ARG~A 40 47.61 75.94 20.26 49.00 76.84 17.68 48.30 76.39 18.97 2 0 18.95 -999 ? O3 SO4 B 305 >GLN~A 41 44.03 72.20 16.98 43.00 72.85 15.22 43.51 72.53 16.10 2 0 14.83 -999 ? O3 SO4 B 305 >ALA~A 42 45.40 66.68 18.60 46.01 66.11 17.31 45.71 66.40 17.95 2 0 15.22 -999 ? O1 SO4 A 302 >GLY~A 43 47.74 66.53 21.57 48.07 66.56 20.78 47.91 66.55 21.17 1 0 18.65 -999 ? O1 SO4 A 302 >LEU~A 44 52.32 65.98 23.07 54.48 66.19 23.04 53.40 66.09 23.05 3 0 19.45 -999 ? O3 SO4 A 302 >SER~A 45 51.47 62.12 21.32 50.68 59.85 21.65 51.08 60.98 21.49 2 0 17.72 -999 ? O3 SO4 A 302 >GLN~A 46 46.73 61.79 18.90 44.72 62.16 18.29 45.72 61.97 18.59 2 0 16.44 -999 ? O3 SO4 A 302 >ALA~A 47 51.09 65.22 16.75 51.40 66.57 17.41 51.24 65.90 17.08 2 0 14.00 -999 ? O1 SO4 A 302 >LEU~A 48 55.04 62.90 18.36 56.18 64.31 19.55 55.61 63.60 18.96 3 0 15.10 -999 ? O2 SO4 A 302 >ALA~A 49 52.85 60.11 15.59 51.68 59.33 16.20 52.26 59.72 15.90 2 0 12.30 -999 ? O3 SO4 A 302 >PHE~A 50 50.46 63.95 11.29 50.01 64.99 8.73 50.23 64.47 10.01 3 0 6.69 -999 ? O1 SO4 A 302 >VAL~A 51 55.09 63.44 11.91 56.25 65.13 12.63 55.67 64.29 12.27 3 0 8.52 -999 ? O2 SO4 A 302 >ASP~A 52 56.75 59.19 13.60 57.57 57.25 13.28 57.16 58.22 13.44 2 0 10.98 -999 ? O3 SO4 A 302 >SER~A 53 54.30 58.43 9.86 52.04 59.11 10.49 53.17 58.77 10.17 2 0 6.81 -999 ? O3 SO4 A 302 >ARG.A 54 52.98 63.14 7.37 50.60 61.20 7.41 51.79 62.17 7.39 2 0 -4.10 -999 ? O3 SO4 A 302s >GLY.A 55 56.48 59.46 3.95 56.57 60.25 4.09 56.53 59.86 4.02 1 0 -3.91 -999 ? O3 SO4 A 302s >LYS~A 56 58.26 62.55 2.66 54.03 64.05 -0.64 56.14 63.30 1.01 2 0 -3.14 -999 ? O4 SO4 A 302s >GLU~A 57 64.24 62.33 4.02 64.86 63.71 5.50 64.55 63.02 4.76 2 0 10.17 -999 ? O2 SO4 A 302 >ALA~A 58 61.43 66.76 4.53 61.15 67.79 3.42 61.29 67.27 3.97 2 0 7.89 -999 ? O2 SO4 A 302 >HIS~A 59 56.27 66.37 5.22 55.03 67.26 3.79 55.65 66.82 4.51 3 0 -3.87 -999 ? O2 SO4 A 302s >LYS~A 60 60.03 63.76 8.97 60.20 58.65 10.67 60.12 61.20 9.82 2 0 9.72 -999 ? O2 SO4 A 302 >ALA~A 61 63.16 65.93 9.13 63.86 66.57 7.92 63.51 66.25 8.53 2 0 10.49 -999 ? O2 SO4 A 302 >LEU~A 62 59.83 69.25 10.46 59.33 70.64 12.06 59.58 69.94 11.26 3 0 11.14 -999 ? O2 SO4 A 302 >GLY~A 63 60.36 66.12 13.56 61.09 66.31 13.29 60.72 66.21 13.43 1 0 11.55 -999 ? O2 SO4 A 302 >ASN~A 64 64.74 64.06 13.10 64.10 62.03 12.96 64.42 63.04 13.03 2 0 13.01 -999 ? O2 SO4 A 302 >ASP~A 65 65.10 69.50 12.95 66.22 69.08 11.20 65.66 69.29 12.07 2 0 14.80 -999 ? O2 SO4 A 302 >LEU~A 66 61.31 69.60 16.56 59.76 69.86 18.06 60.53 69.73 17.31 3 0 16.03 -999 ? O2 SO4 A 302 >ALA~A 67 63.61 66.56 18.89 63.43 65.09 18.52 63.52 65.82 18.70 2 0 17.09 -999 ? O2 SO4 A 302 >GLN~A 68 68.33 65.84 16.88 69.15 65.72 14.91 68.74 65.78 15.89 2 0 18.27 -999 ? O2 SO4 A 302 >VAL~A 69 66.74 71.00 19.49 65.91 72.78 18.56 66.33 71.89 19.02 3 0 13.51 -999 ? O3 SO4 A 304 >LEU~A 70 63.62 69.16 22.69 61.84 70.38 22.76 62.73 69.77 22.73 3 0 15.54 -999 ? O3 SO4 A 304 >GLY.A 71 68.03 67.57 23.45 67.46 67.22 23.05 67.75 67.40 23.25 1 0 13.70 -999 ? O4 SO4 A 304 >TYR.A 72 64.41 64.14 23.33 62.93 64.69 25.64 63.67 64.41 24.49 3 0 18.47 -999 ? O4 SO4 A 304 >ARG.A 73 69.44 58.16 19.12 66.93 56.79 20.27 68.19 57.48 19.70 2 0 21.32 -999 ? O2 SO4 A 302 >ASP~A 74 66.00 60.85 16.37 65.95 58.93 17.27 65.97 59.89 16.82 2 0 17.89 -999 ? O2 SO4 A 302 >LEU~A 75 61.15 61.99 15.61 59.12 62.70 15.42 60.14 62.34 15.51 3 0 12.81 -999 ? O2 SO4 A 302 >ARG~A 76 62.50 55.18 16.00 62.04 55.33 12.97 62.27 55.25 14.49 2 0 13.95 -999 ? O3 SO4 A 302 >GLU~A 77 65.12 59.49 23.23 67.10 60.04 23.69 66.11 59.77 23.46 2 0 20.53 -999 ? O4 SO4 A 304 >LEU~A 78 61.08 63.37 21.16 60.01 65.24 21.54 60.55 64.30 21.35 3 0 18.42 -999 ? O2 SO4 A 302 >ALA~A 79 58.02 60.12 21.16 57.77 59.41 19.82 57.89 59.76 20.49 2 0 16.45 -999 ? O3 SO4 A 302 >GLU~A 80 60.20 55.36 24.62 58.47 54.10 24.55 59.33 54.73 24.58 2 0 22.31 -999 ? O3 SO4 A 302 >ALA~A 81 59.64 59.92 26.37 60.65 61.08 26.25 60.14 60.50 26.31 2 0 22.77 -999 ? O4 SO4 A 304 >ALA~A 82 56.16 61.34 25.74 55.67 61.96 24.42 55.92 61.65 25.08 2 0 20.41 -999 ? O3 SO4 A 302 >ARG~A 83 54.57 55.70 22.82 56.53 55.85 20.47 55.55 55.77 21.65 2 0 17.57 -999 ? O3 SO4 A 302 >GLU~A 84 58.02 55.32 28.53 60.02 54.64 28.70 59.02 54.98 28.61 2 0 26.37 -999 ? O3 SO4 A 302 >ALA~A 85 55.73 60.41 30.95 55.82 61.75 30.25 55.77 61.08 30.60 2 0 25.71 -999 ? O3 SO4 A 304 >GLU~A 86 54.13 59.22 35.83 52.72 57.67 35.43 53.42 58.45 35.63 2 0 31.48 -999 ? O3 SO4 A 302 >LEU~A 87 49.39 63.50 34.39 47.63 64.45 33.57 48.51 63.97 33.98 3 0 28.09 -999 ? O1 SO4 C 306 >LEU~A 88 53.14 66.67 36.21 51.91 67.39 37.81 52.53 67.03 37.01 3 0 26.68 -999 ? O3 SO4 A 304 >GLN~A 89 57.15 64.07 34.46 55.76 64.12 36.10 56.46 64.09 35.28 2 0 25.57 -999 ? O3 SO4 A 304 >TYR~A 90 51.79 63.83 28.26 50.71 63.58 25.68 51.25 63.71 26.97 3 0 22.98 -999 ? O3 SO4 A 302 >LEU~A 91 51.04 68.83 31.21 48.93 68.36 31.28 49.98 68.60 31.24 3 0 26.53 -999 ? O3 SO4 A 304 >ARG~A 92 58.46 70.32 33.03 58.25 68.15 35.18 58.36 69.24 34.11 2 0 21.05 -999 ? O3 SO4 A 304 >LEU~A 93 56.89 66.64 27.47 58.29 65.67 26.15 57.59 66.16 26.81 3 0 21.17 -999 ? O3 SO4 A 304 >THR~A 94 53.86 69.37 25.69 51.73 68.96 25.59 52.79 69.17 25.64 2 0 22.48 -999 ? O1 SO4 A 302 >ARG~A 95 53.59 74.61 29.96 54.42 73.06 32.49 54.00 73.83 31.22 2 0 21.07 -999 ? O3 SO4 A 304 >GLU~A 96 59.52 72.00 27.80 60.56 70.55 28.93 60.04 71.28 28.36 2 0 16.21 -999 ? O3 SO4 A 304 >VAL~A 97 57.63 70.91 22.29 57.26 68.86 21.63 57.44 69.89 21.96 3 0 19.49 -999 ? O2 SO4 A 302 >LEU~A 98 53.71 73.85 22.30 51.94 74.81 21.50 52.83 74.33 21.90 3 0 21.02 -999 ? O1 SO4 A 302 >ALA~A 99 57.44 76.37 22.31 58.10 76.64 23.66 57.77 76.50 22.98 2 0 16.13 -999 ? O3 SO4 A 304 >ALA~A 100 60.22 74.81 20.17 60.90 73.46 20.44 60.56 74.14 20.31 2 0 15.68 -999 ? O3 SO4 A 304 >ALA~A 101 57.70 74.14 17.39 56.42 73.33 17.56 57.06 73.73 17.47 2 0 17.16 -999 ? O2 SO4 A 302 >GLU~A 102 54.62 78.14 18.98 53.13 78.47 17.52 53.88 78.31 18.25 2 0 20.19 -999 ? O1 SO4 A 302 >TRP~A 103 61.23 79.03 20.24 60.96 82.92 19.65 61.10 80.97 19.95 3 0 14.27 -999 ? O3 SO4 A 304 >PHE~A 104 61.49 74.12 14.28 63.71 72.58 15.01 62.60 73.35 14.64 3 0 16.78 -999 ? O2 SO4 A 302 >LYS~A 105 57.34 77.91 12.49 52.68 80.73 12.88 55.01 79.32 12.68 2 0 18.77 -999 ? O3 SO4 B 305 >ARG~A 106 57.87 82.59 16.57 56.72 82.31 19.38 57.29 82.45 17.98 2 0 18.54 -999 ? O3 SO4 A 304 >PHE~A 107 63.74 81.20 13.02 64.76 82.94 14.96 64.25 82.07 13.99 3 0 16.06 -999 ? O3 SO4 A 304 >ALA~A 108 60.34 78.92 8.50 59.44 77.69 8.64 59.89 78.31 8.57 2 0 16.04 -999 ? O2 SO4 A 302 >GLN~A 109 55.78 81.67 8.95 54.31 81.89 7.42 55.04 81.78 8.19 2 0 18.62 -999 ? O1 SO4 A 302 >ALA~A 110 60.98 84.26 7.65 61.60 84.82 8.91 61.29 84.54 8.28 2 0 22.06 -999 ? O1 SO4 A 304 >LEU~A 111 64.51 81.27 6.81 65.87 82.17 8.24 65.19 81.72 7.53 3 0 20.69 -999 ? O1 SO4 A 304 >ILE~A 112 61.35 78.31 4.04 61.67 76.89 4.10 61.51 77.60 4.07 3 0 15.98 -999 ? O2 SO4 A 302 >GLU.A 113 60.72 81.19 -1.40 62.79 81.02 -1.00 61.75 81.11 -1.20 2 0 20.23 -999 ? O2 SO4 A 302 >MET?B 1 26.06 82.21 -1.31 24.14 78.51 -2.11 25.10 80.36 -1.71 2 0 -4.47 -999 ? O4 SO4 B 301s >ARG.B 2 28.65 84.93 -4.41 31.17 84.22 -6.02 29.91 84.57 -5.22 2 0 -4.90 -999 ? O3 SO4 B 301s >THR~B 3 31.24 81.67 0.82 31.67 82.59 2.73 31.46 82.13 1.77 2 0 -3.56 -999 ? O2 SO4 B 305s >ARG~B 4 34.05 74.97 2.26 36.89 74.83 3.39 35.47 74.90 2.83 2 0 -5.18 -999 ? O3 SO4 B 305s >SER~B 5 30.30 78.67 5.21 30.27 79.52 7.48 30.28 79.09 6.35 2 0 -4.71 -999 ? O1 SO4 B 305s >GLN~B 6 26.34 82.56 2.34 26.77 84.44 1.43 26.55 83.50 1.89 2 0 6.99 -999 ? O1 SO4 B 301 >VAL~B 7 26.42 77.62 1.59 27.17 76.65 -0.21 26.80 77.14 0.69 3 0 6.33 -999 ? O1 SO4 B 301 >TRP~B 8 28.27 73.35 4.07 31.88 73.83 5.53 30.08 73.59 4.80 3 0 7.49 -999 ? O1 SO4 B 305 >ALA~B 9 24.24 78.26 6.44 24.72 79.72 6.58 24.48 78.99 6.51 2 0 9.27 -999 ? O1 SO4 B 305 >GLN~B 10 22.45 80.43 2.29 22.40 81.48 0.43 22.43 80.95 1.36 2 0 7.31 -999 ? O1 SO4 B 301 >LYS~B 11 21.16 74.70 3.56 22.63 71.66 -0.23 21.90 73.18 1.66 2 0 9.89 -999 ? O4 SO4 B 301 >ALA~B 12 20.99 74.61 7.37 22.07 75.12 8.32 21.53 74.86 7.85 2 0 13.28 -999 ? O1 SO4 B 305 >TYR~B 13 17.47 79.60 6.12 15.32 81.34 5.68 16.40 80.47 5.90 3 0 -15.40 -999 ? O1 SO4 B 301s >GLU~B 14 16.84 75.71 2.53 15.12 76.80 1.99 15.98 76.26 2.26 2 0 14.21 -999 ? O4 SO4 B 301 >LYS~B 15 16.44 72.29 7.36 17.69 67.81 4.46 17.07 70.05 5.91 2 0 17.52 -999 ? O4 SO4 B 301 >VAL~B 16 15.59 74.34 10.43 16.77 75.56 11.79 16.18 74.95 11.11 3 0 17.89 -999 ? O4 SO4 B 303 >ARG~B 17 11.98 78.09 5.32 9.24 79.50 5.12 10.61 78.79 5.22 2 0 20.72 -999 ? O4 SO4 B 301 >GLU~B 18 12.56 71.77 5.83 13.47 70.14 4.81 13.01 70.95 5.32 2 0 19.10 -999 ? O4 SO4 B 301 >ALA~B 19 11.82 71.27 11.49 13.20 71.11 12.13 12.51 71.19 11.81 2 0 14.92 -999 ? O4 SO4 B 303 >ALA~B 20 10.16 74.35 12.98 10.50 75.79 12.64 10.33 75.07 12.81 2 0 18.59 -999 ? O4 SO4 B 303 >LYS~B 21 6.89 73.28 11.37 5.13 73.60 5.75 6.01 73.44 8.56 2 0 24.09 -999 ? O4 SO4 B 303 >GLY~B 22 6.56 69.79 12.84 6.86 70.37 13.27 6.71 70.08 13.06 1 0 16.59 -999 ? O4 SO4 B 303 >GLU.B 23 3.60 67.89 16.82 3.15 69.21 18.42 3.38 68.55 17.62 2 0 16.15 -999 ? O4 SO4 B 303 >GLY~B 24 9.27 68.12 18.32 9.09 68.85 17.94 9.18 68.48 18.13 1 0 10.90 -999 ? O4 SO4 B 303 >ARG~B 25 7.69 74.16 16.93 7.54 76.92 15.60 7.62 75.54 16.27 2 0 19.20 -999 ? O4 SO4 B 303 >GLY~B 26 11.52 72.23 20.69 11.77 71.58 20.24 11.65 71.90 20.47 1 0 11.83 -999 ? O4 SO4 B 303 >GLU~B 27 11.92 67.39 22.00 10.93 65.53 21.69 11.42 66.46 21.85 2 0 7.00 -999 ? O4 SO4 B 303 >TYR~B 28 15.34 70.15 15.17 16.75 70.41 12.77 16.04 70.28 13.97 3 0 12.59 -999 ? O4 SO4 B 303 >ARG~B 29 14.81 76.70 20.03 15.50 77.78 22.81 15.16 77.24 21.42 2 0 15.32 -999 ? O1 SO4 B 303 >ASP~B 30 16.74 71.02 23.19 15.25 71.98 24.34 16.00 71.50 23.76 2 0 9.50 -999 ? O1 SO4 B 303 >MET?B 31 19.92 69.71 20.39 21.44 66.47 20.45 20.68 68.09 20.42 2 0 7.18 -999 ? O4 SO4 B 303 >ALA~B 32 20.84 72.34 17.84 19.86 73.14 16.99 20.35 72.74 17.42 2 0 13.27 -999 ? O4 SO4 B 303 >LEU~B 33 20.81 75.07 21.84 19.18 76.45 21.52 19.99 75.76 21.68 3 0 13.71 -999 ? O1 SO4 B 303 >LYS~B 34 24.12 72.02 22.42 24.34 72.84 27.76 24.23 72.43 25.09 2 0 12.34 -999 ? O1 SO4 B 303 >LEU~B 35 25.29 70.14 18.07 25.99 68.40 16.96 25.64 69.27 17.51 3 0 12.97 -999 ? O4 SO4 B 303 >PRO~B 36 26.80 74.52 18.17 27.88 72.80 19.09 27.34 73.66 18.63 3 0 16.15 -999 ? O1 SO4 B 303 >VAL~B 37 29.87 73.00 22.57 29.14 73.19 24.63 29.51 73.10 23.60 3 0 15.91 -999 ? O1 SO4 B 303 >LEU~B 38 28.54 68.34 21.94 27.08 67.51 23.28 27.81 67.93 22.61 3 0 11.85 -999 ? O1 SO4 B 303 >VAL~B 39 31.99 69.21 19.34 31.64 69.28 17.17 31.81 69.24 18.26 3 0 17.27 -999 ? O1 SO4 B 303 >ARG~B 40 33.78 75.69 20.47 30.91 76.60 21.01 32.35 76.15 20.74 2 0 17.29 -999 ? O1 SO4 B 305 >GLN~B 41 33.13 72.08 25.38 34.40 73.67 25.97 33.76 72.88 25.68 2 0 18.21 -999 ? O1 SO4 C 306 >ALA~B 42 34.20 66.62 23.70 32.85 65.96 23.95 33.53 66.29 23.82 2 0 15.74 -999 ? O1 SO4 B 303 >GLY~B 43 35.52 66.19 20.15 34.68 66.22 20.28 35.10 66.20 20.22 1 0 19.09 -999 ? O1 SO4 B 303 >LEU~B 44 34.34 65.28 15.50 33.23 65.23 13.61 33.78 65.25 14.56 3 0 18.06 -999 ? O1 SO4 B 305 >SER~B 45 33.54 61.43 17.47 35.74 60.71 16.75 34.64 61.07 17.11 2 0 19.67 -999 ? O2 SO4 B 303 >GLN~B 46 34.05 61.55 22.54 34.65 61.98 24.54 34.35 61.76 23.54 2 0 16.87 -999 ? O2 SO4 B 303 >ALA~B 47 29.69 64.55 19.93 30.08 65.86 19.28 29.89 65.21 19.60 2 0 14.35 -999 ? O1 SO4 B 303 >LEU~B 48 29.06 62.07 15.76 29.37 63.41 14.08 29.21 62.74 14.92 3 0 15.12 -999 ? O4 SO4 B 303 >ALA~B 49 28.07 59.32 19.17 29.22 58.64 19.91 28.65 58.98 19.54 2 0 12.57 -999 ? O2 SO4 B 303 >PHE~B 50 25.45 63.12 23.36 23.51 64.07 25.14 24.48 63.60 24.25 3 0 7.13 -999 ? O1 SO4 B 303 >VAL~B 51 23.62 62.57 19.12 23.53 64.31 17.81 23.58 63.44 18.46 3 0 8.59 -999 ? O4 SO4 B 303 >ASP~B 52 24.48 58.46 16.72 23.78 57.03 15.32 24.13 57.75 16.02 2 0 11.80 -999 ? O4 SO4 B 303 >SER~B 53 22.51 57.49 20.81 23.98 58.28 22.58 23.25 57.89 21.70 2 0 6.93 -999 ? O2 SO4 B 303 >ARG.B 54 21.08 62.15 23.27 22.46 60.35 25.34 21.77 61.25 24.31 2 0 -4.63 -999 ? O2 SO4 B 303s >GLY.B 55 16.28 58.35 22.29 16.41 59.06 21.95 16.34 58.71 22.12 1 0 -3.76 -999 ? O2 SO4 B 303s >LYS~B 56 14.20 61.19 20.85 12.51 63.17 25.39 13.35 62.18 23.12 2 0 -3.65 -999 ? O3 SO4 B 303s >GLU~B 57 12.30 60.97 14.90 10.40 60.44 14.09 11.35 60.71 14.49 2 0 11.32 -999 ? O4 SO4 B 303 >ALA~B 58 13.82 65.02 17.14 12.89 65.91 17.96 13.35 65.47 17.55 2 0 7.72 -999 ? O4 SO4 B 303 >HIS~B 59 17.04 65.10 21.28 16.38 66.04 23.03 16.71 65.57 22.16 3 0 -3.83 -999 ? O4 SO4 B 303s >LYS~B 60 18.63 62.59 16.15 17.81 56.63 17.02 18.22 59.61 16.58 2 0 8.36 -999 ? O4 SO4 B 303 >ALA~B 61 17.02 64.48 13.27 15.58 65.01 13.22 16.30 64.74 13.25 2 0 10.66 -999 ? O4 SO4 B 303 >LEU~B 62 19.55 68.05 15.37 21.04 69.58 14.96 20.30 68.82 15.16 3 0 11.30 -999 ? O4 SO4 B 303 >GLY~B 63 22.32 65.24 13.41 21.64 65.32 12.94 21.98 65.28 13.18 1 0 11.91 -999 ? O4 SO4 B 303 >ASN~B 64 19.47 62.95 10.21 19.67 60.92 10.83 19.57 61.93 10.52 2 0 12.93 -999 ? O4 SO4 B 303 >ASP~B 65 19.19 68.24 9.47 17.13 67.78 9.36 18.16 68.01 9.41 2 0 15.19 -999 ? O4 SO4 B 303 >LEU~B 66 24.24 68.52 10.98 26.28 68.88 11.60 25.26 68.70 11.29 3 0 15.83 -999 ? O1 SO4 B 305 >ALA~B 67 25.14 65.37 7.89 24.87 63.91 8.25 25.01 64.64 8.07 2 0 17.30 -999 ? O4 SO4 B 303 >GLN~B 68 20.95 64.55 5.05 18.83 64.55 5.13 19.89 64.55 5.09 2 0 18.56 -999 ? O4 SO4 B 303 >VAL~B 69 24.02 69.65 4.75 23.56 71.49 5.85 23.79 70.57 5.30 3 0 13.80 -999 ? O1 SO4 B 305 >LEU~B 70 28.43 68.08 5.89 29.19 69.58 7.27 28.81 68.83 6.58 3 0 12.52 -999 ? O1 SO4 B 305 >GLY.B 71 27.03 65.98 1.81 26.90 65.71 2.53 26.97 65.85 2.17 1 0 14.75 -999 ? O4 SO4 B 301 >TYR.B 72 28.47 62.83 5.21 31.21 63.35 5.13 29.84 63.09 5.17 3 0 17.49 -999 ? O1 SO4 B 305 >ARG.B 73 21.58 57.49 4.01 20.60 55.33 2.08 21.09 56.41 3.04 2 0 22.64 -999 ? O4 SO4 B 303 >ASP~B 74 21.81 59.51 7.55 22.69 57.60 7.25 22.25 58.56 7.40 2 0 17.74 -999 ? O4 SO4 B 303 >LEU~B 75 23.59 60.92 12.03 24.43 61.86 13.79 24.01 61.39 12.91 3 0 12.78 -999 ? O4 SO4 B 303 >ARG~B 76 24.38 53.44 10.26 26.56 51.52 11.28 25.47 52.48 10.77 2 0 18.52 -999 ? O2 SO4 B 303 >GLU~B 77 27.75 58.27 4.85 26.73 58.51 3.01 27.24 58.39 3.93 2 0 22.00 -999 ? O4 SO4 B 301 >LEU~B 78 28.21 62.30 9.32 29.10 64.21 9.82 28.65 63.26 9.57 3 0 18.31 -999 ? O4 SO4 B 303 >ALA~B 79 30.05 59.22 11.91 29.07 58.54 12.89 29.56 58.88 12.40 2 0 16.58 -999 ? O4 SO4 B 303 >GLU~B 80 31.86 54.79 7.84 30.85 53.61 6.39 31.36 54.20 7.11 2 0 23.63 -999 ? O4 SO4 B 303 >ALA~B 81 33.58 59.14 7.79 32.96 60.34 7.07 33.27 59.74 7.43 2 0 19.99 -999 ? O1 SO4 B 305 >ALA~B 82 34.89 60.48 11.09 34.02 61.06 12.20 34.45 60.77 11.65 2 0 20.49 -999 ? O1 SO4 A 302 >ARG~B 83 34.17 53.72 12.49 31.12 53.73 12.32 32.64 53.72 12.41 2 0 19.53 -999 ? O2 SO4 B 303 >GLU~B 84 36.22 54.56 7.88 35.01 54.20 6.17 35.61 54.38 7.02 2 0 19.60 -999 ? O3 SO4 A 302 >ALA~B 85 39.58 59.57 8.64 38.94 60.93 8.94 39.26 60.25 8.79 2 0 14.78 -999 ? O1 SO4 A 302 >GLU~B 86 44.50 58.77 7.25 45.68 58.90 5.50 45.09 58.84 6.37 2 0 7.96 -999 ? O3 SO4 A 302 >LEU~B 87 45.60 63.07 12.16 45.83 64.12 14.05 45.72 63.59 13.11 3 0 11.55 -999 ? O1 SO4 A 302 >LEU~B 88 45.24 66.22 7.96 47.19 67.05 8.40 46.21 66.63 8.18 3 0 8.22 -999 ? O1 SO4 A 302 >GLN~B 89 41.72 63.48 5.38 43.72 62.69 5.53 42.72 63.08 5.46 2 0 9.01 -999 ? O1 SO4 A 302 >TYR~B 90 39.21 63.27 13.36 37.69 63.02 15.71 38.45 63.15 14.53 3 0 17.72 -999 ? O1 SO4 A 302 >LEU~B 91 41.87 68.32 12.27 43.15 67.95 13.97 42.51 68.14 13.12 3 0 14.39 -999 ? O1 SO4 A 302 >ARG~B 92 38.94 69.02 5.06 40.75 67.10 3.50 39.84 68.06 4.28 2 0 12.22 -999 ? O1 SO4 A 302 >LEU~B 93 35.56 65.82 9.41 33.79 64.75 8.81 34.68 65.29 9.11 3 0 15.48 -999 ? O3 SO4 B 305 >THR~B 94 35.69 68.65 12.92 36.82 68.26 14.73 36.26 68.46 13.83 2 0 15.74 -999 ? O3 SO4 B 305 >ARG~B 95 39.41 73.92 10.95 41.18 71.90 9.45 40.29 72.91 10.20 2 0 10.86 -999 ? O3 SO4 B 305 >GLU~B 96 32.85 70.54 6.74 33.25 68.88 5.48 33.05 69.71 6.11 2 0 11.31 -999 ? O1 SO4 B 305 >VAL~B 97 30.81 70.01 11.48 30.42 67.99 12.22 30.62 69.00 11.85 3 0 13.79 -999 ? O1 SO4 B 305 >LEU~B 98 32.75 73.17 14.65 33.00 74.35 16.47 32.87 73.76 15.56 3 0 12.95 -999 ? O1 SO4 B 305 >ALA~B 99 30.75 75.50 11.46 31.55 75.71 10.17 31.15 75.61 10.81 2 0 7.64 -999 ? O1 SO4 B 305 >ALA~B 100 27.57 73.78 10.26 27.49 72.42 9.56 27.53 73.10 9.91 2 0 11.21 -999 ? O1 SO4 B 305 >ALA~B 101 26.40 73.17 13.86 27.15 72.40 14.95 26.77 72.79 14.41 2 0 14.68 -999 ? O1 SO4 B 305 >GLU~B 102 29.09 77.34 15.56 28.57 77.90 17.55 28.83 77.62 16.56 2 0 14.38 -999 ? O1 SO4 B 305 >TRP~B 103 26.99 77.90 9.12 26.33 81.76 9.60 26.66 79.83 9.36 3 0 8.67 -999 ? O1 SO4 B 305 >PHE~B 104 21.84 72.84 11.96 21.35 71.30 9.67 21.60 72.07 10.82 3 0 15.93 -999 ? O1 SO4 B 305 >LYS~B 105 21.98 76.71 16.43 25.43 78.55 21.47 23.71 77.63 18.95 2 0 18.06 -999 ? O1 SO4 B 303 >ARG~B 106 25.05 81.58 13.89 28.08 81.18 13.66 26.57 81.38 13.77 2 0 10.96 -999 ? O1 SO4 B 305 >PHE~B 107 19.33 79.68 10.38 20.42 81.43 8.48 19.88 80.56 9.43 3 0 14.74 -999 ? O1 SO4 B 305 >ALA~B 108 16.97 77.30 15.44 17.60 76.15 16.22 17.29 76.73 15.83 2 0 15.94 -999 ? O4 SO4 B 303 >GLN~B 109 19.19 80.28 19.33 18.18 80.40 21.19 18.69 80.34 20.26 2 0 18.10 -999 ? O1 SO4 B 303 >ALA~B 110 15.54 82.53 15.23 16.34 83.14 14.09 15.94 82.84 14.66 2 0 20.15 -999 ? O1 SO4 B 305 >LEU~B 111 13.31 79.35 12.55 13.71 80.16 10.60 13.51 79.76 11.58 3 0 21.46 -999 ? O1 SO4 B 305 >ILE~B 112 12.56 76.44 16.79 12.62 75.00 16.59 12.59 75.72 16.69 3 0 15.86 -999 ? O4 SO4 B 303 >ARG~C 4 26.49 77.06 41.91 25.90 76.88 38.91 26.19 76.97 40.41 2 0 -5.31 -999 ? O1 SO4 C 306s >SER~C 5 30.28 81.56 43.37 29.85 83.83 42.62 30.06 82.70 42.99 2 0 -2.85 -999 ? O2 SO4 C 306s >GLN~C 6 28.94 84.62 48.63 27.73 86.30 49.08 28.33 85.46 48.85 2 0 7.86 -999 ? O4 SO4 C 306 >VAL~C 7 29.22 80.02 48.44 27.97 78.22 48.25 28.60 79.12 48.35 3 0 7.75 -999 ? O1 SO4 C 306 >TRP~C 8 31.00 76.26 45.04 30.49 76.67 41.16 30.74 76.46 43.10 3 0 6.22 -999 ? O1 SO4 C 306 >ALA~C 9 34.33 81.54 47.51 33.97 83.00 47.20 34.15 82.27 47.35 2 0 8.99 -999 ? O1 SO4 C 306 >GLN~C 10 31.82 81.39 53.21 30.17 82.50 54.01 30.99 81.94 53.61 2 0 12.59 -999 ? O4 SO4 C 306 >LYS~C 11 33.76 77.43 51.38 28.93 75.33 51.85 31.35 76.38 51.61 2 0 12.51 -999 ? O1 SO4 C 306 >ALA~C 12 37.08 77.44 49.54 37.32 77.92 48.11 37.20 77.68 48.82 2 0 12.50 -999 ? O1 SO4 C 306 >TYR~C 13 37.96 82.35 53.19 38.72 83.56 55.59 38.34 82.96 54.39 3 0 17.19 -999 ? O1 SO4 C 306 >GLU~C 14 34.71 78.82 55.13 32.78 78.03 55.45 33.75 78.43 55.29 2 0 15.70 -999 ? O1 SO4 C 306 >LYS~C 15 39.01 75.14 53.68 35.60 71.17 52.50 37.31 73.15 53.09 2 0 17.34 -999 ? O1 SO4 C 306 >VAL~C 16 42.16 77.02 52.66 42.80 78.00 50.82 42.48 77.51 51.74 3 0 18.72 -999 ? O1 SO4 C 306 >ARG~C 17 40.29 81.21 58.46 41.76 82.53 60.83 41.03 81.87 59.65 2 0 24.34 -999 ? O4 SO4 C 306 >GLU~C 18 39.63 75.12 58.52 38.00 73.75 58.42 38.81 74.43 58.47 2 0 21.66 -999 ? O1 SO4 C 306 >ALA~C 19 44.72 74.09 55.55 44.55 73.86 54.04 44.64 73.97 54.79 2 0 22.65 -999 ? O1 SO4 C 306 >ALA~C 20 47.06 77.05 56.07 46.69 78.50 55.77 46.88 77.78 55.92 2 0 24.27 -999 ? O1 SO4 C 306 >LYS.C 21 47.47 76.03 59.71 44.93 79.86 58.76 46.20 77.94 59.24 2 0 24.82 -999 ? O1 SO4 C 306 >GLY.C 22 48.90 72.61 58.90 49.29 73.25 58.57 49.10 72.93 58.73 1 0 29.15 -999 ? O1 SO4 C 306 >GLU.C 23 53.26 70.64 60.58 54.01 68.99 61.67 53.64 69.82 61.12 2 0 35.73 -999 ? O1 SO4 C 306 >GLY~C 24 51.51 70.40 54.82 51.18 71.08 55.11 51.34 70.74 54.96 1 0 29.69 -999 ? O1 SO4 C 306 >ARG~C 25 51.93 76.84 55.64 51.60 75.50 58.37 51.76 76.17 57.01 2 0 30.17 -999 ? O1 SO4 C 306 >GLY~C 26 52.99 74.27 50.99 52.45 73.66 51.09 52.72 73.96 51.04 1 0 28.17 -999 ? O1 SO4 C 306 >GLU~C 27 53.46 69.48 50.83 53.88 67.50 51.47 53.67 68.49 51.15 2 0 31.49 -999 ? O1 SO4 C 306 >TYR~C 28 46.07 72.42 50.80 43.29 72.76 50.73 44.68 72.59 50.77 3 0 21.53 -999 ? O1 SO4 C 306 >ARG~C 29 51.31 78.34 48.28 52.34 80.05 45.94 51.82 79.19 47.11 2 0 25.21 -999 ? O1 SO4 C 306 >ASP~C 30 52.20 72.41 45.37 53.96 73.33 46.12 53.08 72.87 45.75 2 0 28.00 -999 ? O1 SO4 C 306 >MET?C 31 48.07 71.14 44.37 47.43 67.93 43.26 47.75 69.53 43.82 2 0 24.06 -999 ? O1 SO4 C 306 >ALA~C 32 45.61 74.03 44.63 45.42 74.95 45.85 45.51 74.49 45.24 2 0 19.52 -999 ? O1 SO4 C 306 >LEU~C 33 48.82 76.86 42.32 49.02 78.66 43.51 48.92 77.76 42.91 3 0 21.66 -999 ? O1 SO4 C 306 >LYS~C 34 48.02 73.20 39.69 52.03 72.86 36.12 50.03 73.03 37.90 2 0 24.42 -999 ? O3 SO4 A 304 >LEU~C 35 43.58 71.45 40.73 42.02 69.94 40.65 42.80 70.70 40.69 3 0 18.57 -999 ? O1 SO4 C 306 >PRO~C 36 43.06 75.77 39.11 43.31 73.95 37.85 43.18 74.86 38.48 3 0 17.05 -999 ? O1 SO4 C 306 >VAL~C 37 45.45 73.76 34.46 47.62 73.78 34.17 46.53 73.77 34.32 3 0 21.44 -999 ? O1 SO4 C 306 >LEU~C 38 45.41 69.21 36.27 47.24 68.27 36.89 46.33 68.74 36.58 3 0 23.01 -999 ? O1 SO4 C 306 >VAL~C 39 41.46 70.04 34.51 39.76 70.34 35.86 40.61 70.19 35.18 3 0 18.11 -999 ? O1 SO4 C 306 >ARG~C 40 41.77 76.19 31.66 43.89 77.23 33.62 42.83 76.71 32.64 2 0 18.32 -999 ? O1 SO4 C 306 >GLN~C 41 46.29 72.21 29.91 48.35 72.73 29.68 47.32 72.47 29.79 2 0 25.15 -999 ? O1 SO4 C 306 >ALA~C 42 43.97 66.75 30.69 44.81 66.11 31.80 44.39 66.43 31.25 2 0 24.77 -999 ? O1 SO4 C 306 >GLY~C 43 40.19 66.76 31.16 40.73 66.81 31.82 40.46 66.79 31.49 1 0 21.67 -999 ? O1 SO4 C 306 >LEU~C 44 36.73 66.48 34.60 35.83 66.91 36.53 36.28 66.69 35.57 3 0 17.92 -999 ? O1 SO4 C 306 >SER~C 45 38.61 62.53 34.96 36.56 61.47 34.25 37.59 62.00 34.60 2 0 20.92 -999 ? O2 SO4 B 303 >GLN~C 46 43.42 61.60 31.98 44.86 62.14 30.48 44.14 61.87 31.23 2 0 27.57 -999 ? O3 SO4 A 302 >ALA~C 47 42.91 65.38 36.53 42.31 66.78 36.35 42.61 66.08 36.44 2 0 21.24 -999 ? O1 SO4 C 306 >LEU~C 48 39.46 63.60 39.46 37.97 65.13 39.83 38.72 64.37 39.65 3 0 20.38 -999 ? O1 SO4 C 306 >ALA~C 49 42.80 60.53 39.03 42.87 59.70 37.76 42.84 60.12 38.39 2 0 26.73 -999 ? O1 SO4 C 306 >PHE~C 50 47.88 64.14 38.84 50.36 65.13 39.69 49.12 64.64 39.26 3 0 27.31 -999 ? O1 SO4 C 306 >VAL~C 51 44.98 63.98 42.57 43.88 65.81 43.02 44.43 64.90 42.79 3 0 23.62 -999 ? O1 SO4 C 306 >ASP~C 52 42.42 59.93 43.12 41.77 58.26 44.23 42.09 59.10 43.68 2 0 27.32 -999 ? O1 SO4 C 306 >SER~C 53 46.99 59.11 43.43 47.52 59.38 41.07 47.25 59.24 42.25 2 0 29.68 -999 ? O1 SO4 C 306 >GLY.C 55 50.55 60.18 47.38 49.95 60.68 47.70 50.25 60.43 47.54 1 0 31.88 -999 ? O1 SO4 C 306 >LYS~C 56 51.19 62.91 49.92 53.22 63.07 45.53 52.20 62.99 47.73 2 0 31.80 -999 ? O1 SO4 C 306 >GLU~C 57 46.89 63.14 54.38 46.02 61.26 53.91 46.45 62.20 54.14 2 0 30.18 -999 ? O1 SO4 C 306 >ALA~C 58 48.25 67.24 51.61 49.46 68.14 51.77 48.86 67.69 51.69 2 0 27.72 -999 ? O1 SO4 C 306 >HIS~C 59 49.98 66.54 46.78 51.88 67.41 46.58 50.93 66.97 46.68 3 0 27.98 -999 ? O1 SO4 C 306 >LYS~C 60 44.62 64.69 48.25 43.40 59.16 47.31 44.01 61.93 47.78 2 0 27.99 -999 ? O1 SO4 C 306 >ALA~C 61 43.46 67.07 50.99 44.35 67.74 52.01 43.91 67.41 51.50 2 0 24.24 -999 ? O1 SO4 C 306 >LEU~C 62 43.86 70.16 47.23 43.39 71.82 45.94 43.63 70.99 46.59 3 0 19.88 -999 ? O1 SO4 C 306 >GLY~C 63 40.88 67.14 46.20 40.78 67.35 46.99 40.83 67.25 46.60 1 0 20.16 -999 ? O1 SO4 C 306 >ASN~C 64 39.17 65.43 50.43 39.94 63.48 50.06 39.56 64.46 50.24 2 0 23.57 -999 ? O1 SO4 C 306 >ASP~C 65 39.09 70.84 50.57 40.09 70.53 52.41 39.59 70.68 51.49 2 0 20.09 -999 ? O1 SO4 C 306 >LEU~C 66 38.01 70.61 45.46 37.54 71.56 43.57 37.78 71.09 44.51 3 0 14.89 -999 ? O1 SO4 C 306 >ALA~C 67 34.86 67.61 46.36 35.31 66.17 46.60 35.09 66.89 46.48 2 0 17.97 -999 ? O1 SO4 C 306 >GLN~C 68 34.37 67.38 51.56 35.48 67.67 53.36 34.92 67.52 52.46 2 0 20.08 -999 ? O1 SO4 C 306 >VAL~C 69 32.54 72.08 48.46 33.72 73.88 48.11 33.13 72.98 48.28 3 0 12.43 -999 ? O1 SO4 C 306 >LEU~C 70 31.43 69.91 44.29 32.60 70.96 42.79 32.01 70.44 43.54 3 0 12.10 -999 ? O1 SO4 C 306 >GLY.C 71 28.53 68.53 47.83 29.16 68.20 47.50 28.84 68.37 47.66 1 0 14.62 -999 ? O1 SO4 C 306 >TYR.C 72 30.52 65.11 44.87 29.16 65.59 42.46 29.84 65.35 43.66 3 0 16.45 -999 ? O1 SO4 C 306 >ARG.C 73 29.72 60.35 52.62 28.24 59.08 54.99 28.98 59.71 53.81 2 0 26.38 -999 ? O1 SO4 C 306 >ASP~C 74 35.40 61.32 49.68 34.57 59.60 48.76 34.99 60.46 49.22 2 0 24.18 -999 ? O1 SO4 C 306 >LEU~C 75 38.79 62.98 46.13 40.08 63.66 44.53 39.44 63.32 45.33 3 0 22.04 -999 ? O1 SO4 C 306 >ARG~C 76 36.33 55.60 45.85 36.18 52.54 45.75 36.26 54.07 45.80 2 0 28.85 -999 ? O2 SO4 B 303 >GLU~C 77 30.37 60.79 45.78 29.24 61.01 47.55 29.80 60.90 46.67 2 0 21.51 -999 ? O1 SO4 C 306 >LEU~C 78 34.18 64.40 43.01 34.34 66.27 41.94 34.26 65.33 42.48 3 0 17.46 -999 ? O1 SO4 C 306 >ALA~C 79 35.63 61.00 40.50 36.88 60.27 40.97 36.25 60.63 40.74 2 0 23.09 -999 ? O1 SO4 C 306 >GLU~C 80 33.01 56.53 42.15 32.18 55.80 43.95 32.59 56.17 43.05 2 0 24.27 -999 ? O2 SO4 B 303 >ALA~C 81 30.33 61.02 39.37 29.94 62.24 40.22 30.14 61.63 39.79 2 0 19.29 -999 ? O1 SO4 B 303 >ALA~C 82 32.49 62.33 36.52 33.88 62.95 36.66 33.18 62.64 36.59 2 0 19.82 -999 ? O1 SO4 B 303 >ARG~C 83 36.12 56.76 36.11 36.69 56.67 39.12 36.40 56.71 37.62 2 0 23.89 -999 ? O2 SO4 B 303 >GLU~C 84 29.28 56.60 37.64 28.49 56.49 39.61 28.89 56.54 38.63 2 0 18.56 -999 ? O2 SO4 B 303 >ALA~C 85 28.01 61.19 33.95 28.59 62.56 34.27 28.30 61.87 34.11 2 0 14.15 -999 ? O1 SO4 B 303 >GLU~C 86 24.30 60.16 30.37 22.55 59.97 29.21 23.43 60.07 29.79 2 0 6.37 -999 ? O2 SO4 B 303 >LEU~C 87 28.45 63.59 26.59 30.19 64.19 25.43 29.32 63.89 26.01 3 0 11.88 -999 ? O1 SO4 B 303 >LEU~C 88 24.89 67.10 28.50 25.14 67.90 26.51 25.01 67.50 27.50 3 0 9.07 -999 ? O1 SO4 B 303 >GLN~C 89 25.91 65.51 34.92 25.46 67.50 35.57 25.68 66.50 35.24 2 0 13.67 -999 ? O1 SO4 B 303 >TYR~C 90 32.41 64.55 31.49 35.19 64.28 31.85 33.80 64.41 31.67 3 0 17.50 -999 ? O1 SO4 B 303 >LEU~C 91 30.41 69.49 29.22 31.44 68.84 27.42 30.93 69.16 28.32 3 0 15.11 -999 ? O1 SO4 B 303 >ARG~C 92 25.12 70.99 34.79 22.48 71.94 36.04 23.80 71.47 35.41 2 0 11.83 -999 ? O3 SO4 C 306 >LEU~C 93 30.74 67.57 36.26 31.11 66.63 38.16 30.93 67.10 37.21 3 0 15.18 -999 ? O1 SO4 C 306 >THR~C 94 33.95 70.12 34.40 35.07 69.52 32.63 34.51 69.82 33.51 2 0 16.34 -999 ? O1 SO4 C 306 >ARG~C 95 29.80 75.97 33.24 27.42 74.86 31.65 28.61 75.42 32.44 2 0 11.27 -999 ? O3 SO4 C 306 >GLU~C 96 30.16 72.72 39.83 28.88 71.17 40.48 29.52 71.94 40.15 2 0 10.35 -999 ? O1 SO4 C 306 >VAL~C 97 34.95 71.88 39.13 35.81 69.87 39.24 35.38 70.88 39.18 3 0 13.21 -999 ? O1 SO4 C 306 >LEU~C 98 36.78 74.68 35.66 38.42 74.12 34.37 37.60 74.40 35.02 3 0 13.57 -999 ? O1 SO4 C 306 >ALA~C 99 35.12 77.37 38.78 33.63 77.69 38.61 34.37 77.53 38.69 2 0 7.45 -999 ? O1 SO4 C 306 >ALA~C 100 35.44 75.98 42.31 34.74 74.74 42.85 35.09 75.36 42.58 2 0 9.92 -999 ? O1 SO4 C 306 >ALA~C 101 39.10 75.06 41.74 39.62 74.10 40.66 39.36 74.58 41.20 2 0 14.04 -999 ? O1 SO4 C 306 >GLU~C 102 39.23 78.95 38.27 41.18 78.83 37.43 40.20 78.89 37.85 2 0 14.23 -999 ? O1 SO4 C 306 >TRP~C 103 35.43 80.18 43.12 35.65 83.98 44.14 35.54 82.08 43.63 3 0 8.34 -999 ? O1 SO4 C 306 >PHE~C 104 39.91 75.01 46.62 38.06 73.78 48.33 38.98 74.40 47.47 3 0 14.82 -999 ? O1 SO4 C 306 >LYS~C 105 43.78 78.49 43.76 46.58 79.09 38.09 45.18 78.79 40.92 2 0 19.30 -999 ? O1 SO4 C 306 >ARG~C 106 43.23 83.92 42.10 44.71 85.09 39.69 43.97 84.50 40.89 2 0 16.79 -999 ? O2 SO4 C 306 >PHE~C 107 40.33 82.23 48.87 38.13 83.91 48.53 39.23 83.07 48.70 3 0 13.95 -999 ? O2 SO4 C 306 >ALA~C 108 45.67 79.40 48.43 45.80 78.11 47.64 45.74 78.75 48.03 2 0 19.61 -999 ? O1 SO4 C 306 >GLN~C 109 47.09 83.54 44.93 47.20 84.09 42.86 47.15 83.81 43.90 2 0 19.35 -999 ? O2 SO4 C 306 >ALA~C 110 46.74 84.69 49.07 45.37 85.35 48.93 46.05 85.02 49.00 2 0 19.39 -999 ? O2 SO4 C 306 >LEU~C 111 45.48 82.11 52.87 43.56 83.06 53.15 44.52 82.59 53.01 3 0 20.74 -999 ? O1 SO4 C 306 >ILE~C 112 49.64 79.16 51.36 49.42 77.74 51.53 49.53 78.45 51.44 3 0 24.42 -999 ? O1 SO4 C 306 >GLN~D 6 -5.27 26.85 57.26 -5.55 24.98 58.24 -5.41 25.92 57.75 2 0 41.87 -999 ? O3 SO4 F 307 >VAL~D 7 -4.28 31.57 57.12 -2.88 33.23 57.32 -3.58 32.40 57.22 3 0 40.33 -999 ? O3 SO4 F 307 >TRP~D 8 -3.27 35.74 54.05 0.53 35.08 53.34 -1.37 35.41 53.69 3 0 39.04 -999 ? O3 SO4 F 307 >ALA~D 9 -6.93 30.32 52.29 -6.54 28.84 52.37 -6.73 29.58 52.33 2 0 43.36 -999 ? O3 SO4 F 307 >GLN~D 10 -9.02 29.08 56.94 -8.48 28.95 58.99 -8.75 29.02 57.96 2 0 44.83 -999 ? O3 SO4 F 307 >LYS~D 11 -9.93 34.44 54.79 -8.71 36.81 59.00 -9.32 35.62 56.90 2 0 46.17 -999 ? O3 SO4 F 307 >ALA~D 12 -9.78 34.55 50.99 -8.60 34.06 50.14 -9.19 34.30 50.56 2 0 44.03 -999 ? O3 SO4 B 303 >TYR~D 13 -13.65 29.74 51.54 -16.17 28.55 51.71 -14.91 29.15 51.62 3 0 51.50 -999 ? O3 SO4 B 303 >GLU~D 14 -14.74 33.01 55.12 -14.22 33.51 57.09 -14.48 33.26 56.11 2 0 51.02 -999 ? O3 SO4 F 307 >LYS~D 15 -14.37 37.04 50.75 -13.10 40.99 54.25 -13.73 39.02 52.50 2 0 45.48 -999 ? O3 SO4 B 303 >VAL~D 16 -14.91 35.26 47.45 -13.60 34.17 46.10 -14.26 34.71 46.78 3 0 45.34 -999 ? O3 SO4 B 303 >ARG~D 17 -19.94 33.07 51.53 -20.98 30.87 53.39 -20.46 31.97 52.46 2 0 55.21 -999 ? O3 SO4 B 303 >GLU~D 18 -18.70 36.85 52.23 -17.80 38.03 53.73 -18.25 37.44 52.98 2 0 49.60 -999 ? O3 SO4 B 303 >ALA~D 19 -18.52 38.37 46.54 -17.09 38.55 46.04 -17.81 38.46 46.29 2 0 44.87 -999 ? O3 SO4 B 303 >ALA~D 20 -20.13 35.54 44.55 -19.76 34.07 44.68 -19.94 34.81 44.62 2 0 48.63 -999 ? O3 SO4 B 303 >LYS~D 21 -23.35 36.71 46.21 -23.74 35.89 52.09 -23.55 36.30 49.15 2 0 53.91 -999 ? O3 SO4 B 303 >GLY~D 22 -23.16 40.18 44.65 -23.13 39.53 44.16 -23.14 39.85 44.41 1 0 48.17 -999 ? O3 SO4 B 303 >GLU~D 23 -25.55 42.84 39.54 -26.87 41.30 38.89 -26.21 42.07 39.21 2 0 48.86 -999 ? O3 SO4 B 303 >GLY~D 24 -20.72 42.43 40.24 -20.88 41.75 40.64 -20.80 42.09 40.44 1 0 43.55 -999 ? O3 SO4 B 303 >ARG~D 25 -22.21 36.26 39.22 -23.84 34.08 40.62 -23.03 35.17 39.92 2 0 -50.30 -999 ? O3 SO4 B 303s >GLY~D 26 -18.16 38.61 36.98 -17.99 39.13 37.56 -18.08 38.87 37.27 1 0 42.32 -999 ? O3 SO4 B 303 >GLU~D 27 -17.52 43.62 36.45 -18.62 45.39 36.85 -18.07 44.50 36.65 2 0 39.46 -999 ? O3 SO4 B 303 >TYR~D 28 -14.86 39.99 43.30 -13.64 39.40 45.76 -14.25 39.70 44.53 3 0 41.52 -999 ? O3 SO4 B 303 >ARG~D 29 -15.11 34.16 37.59 -13.64 32.17 35.76 -14.37 33.16 36.68 2 0 42.57 -999 ? O3 SO4 B 303 >ASP~D 30 -12.46 40.04 35.32 -14.11 39.27 34.26 -13.28 39.66 34.79 2 0 38.05 -999 ? O3 SO4 B 303 >MET?D 31 -9.86 41.21 38.71 -8.62 44.38 39.00 -9.24 42.79 38.85 2 0 32.54 -999 ? O3 SO4 B 303 >ALA~D 32 -9.00 38.26 40.95 -10.03 37.40 41.69 -9.51 37.83 41.32 2 0 38.65 -999 ? O3 SO4 B 303 >LEU~D 33 -8.71 35.66 36.85 -10.19 34.12 37.13 -9.45 34.89 36.99 3 0 38.21 -999 ? O3 SO4 B 303 >LYS~D 34 -5.69 39.06 36.64 -4.59 39.71 31.67 -5.14 39.39 34.16 2 0 30.23 -999 ? O3 SO4 B 303 >LEU~D 35 -4.75 40.57 41.20 -4.19 42.17 42.56 -4.47 41.37 41.88 3 0 32.74 -999 ? O3 SO4 B 303 >PRO~D 36 -2.94 36.40 40.85 -1.93 38.27 40.16 -2.44 37.33 40.51 3 0 33.58 -999 ? O3 SO4 B 303 >VAL~D 37 0.21 38.58 36.76 -0.02 37.59 34.81 0.09 38.09 35.79 3 0 29.79 -999 ? O3 SO4 B 303 >LEU~D 38 -1.47 43.13 37.50 -2.88 43.97 36.10 -2.17 43.55 36.80 3 0 27.59 -999 ? O3 SO4 B 303 >VAL~D 39 1.75 42.22 40.37 1.21 41.88 42.47 1.48 42.05 41.42 3 0 28.75 -999 ? O3 SO4 B 303 >ARG~D 40 4.07 36.06 39.17 1.61 35.06 37.62 2.84 35.56 38.40 2 0 32.15 -999 ? O3 SO4 B 303 >GLN~D 41 3.89 40.17 33.93 5.86 39.40 33.66 4.88 39.78 33.79 2 0 25.35 -999 ? O3 SO4 B 303 >ALA~D 42 4.23 45.48 36.60 2.91 46.17 36.28 3.57 45.82 36.44 2 0 22.55 -999 ? O3 SO4 B 303 >GLY~D 43 5.32 45.42 40.24 4.49 45.36 40.03 4.90 45.39 40.14 1 0 24.04 -999 ? O3 SO4 B 303 >LEU~D 44 3.77 45.56 44.84 2.51 45.10 46.52 3.14 45.33 45.68 3 0 28.65 -999 ? O3 SO4 B 303 >SER~D 45 2.69 49.56 43.49 4.28 50.66 44.98 3.48 50.11 44.23 2 0 24.98 -999 ? O3 SO4 B 303 >GLN~D 46 3.59 50.46 38.24 4.73 50.06 36.48 4.16 50.26 37.36 2 0 19.16 -999 ? O3 SO4 B 303 >ALA~D 47 -0.72 46.81 40.18 -0.37 45.40 40.63 -0.54 46.10 40.41 2 0 27.20 -999 ? O3 SO4 B 303 >LEU~D 48 -1.65 48.66 44.56 -1.36 47.04 45.98 -1.51 47.85 45.27 3 0 29.46 -999 ? O3 SO4 B 303 >ALA~D 49 -2.61 51.77 41.45 -1.43 52.58 40.88 -2.02 52.18 41.16 2 0 24.62 -999 ? O3 SO4 B 303 >PHE~D 50 -4.74 48.14 36.84 -6.59 47.23 34.94 -5.66 47.68 35.89 3 0 27.36 -999 ? O3 SO4 B 303 >VAL~D 51 -6.92 48.29 40.90 -6.95 46.48 42.12 -6.93 47.38 41.51 3 0 31.00 -999 ? O3 SO4 B 303 >ASP~D 52 -6.26 52.33 43.43 -7.03 53.72 44.83 -6.65 53.02 44.13 2 0 30.78 -999 ? O3 SO4 B 303 >SER~D 53 -7.89 53.26 39.19 -5.70 53.92 38.40 -6.80 53.59 38.79 2 0 26.04 -999 ? O3 SO4 B 303 >ARG~D 54 -8.91 49.22 37.08 -9.08 51.26 34.80 -8.99 50.24 35.94 2 0 28.27 -999 ? O3 SO4 B 303 >LYS~D 56 -15.41 49.69 38.70 -18.79 47.35 33.89 -17.10 48.52 36.30 2 0 38.10 -999 ? O3 SO4 B 303 >GLU~D 57 -18.09 51.14 43.01 -17.79 52.22 41.21 -17.94 51.68 42.11 2 0 38.06 -999 ? O3 SO4 B 303 >ALA~D 58 -16.53 45.45 41.85 -17.39 44.69 40.84 -16.96 45.07 41.34 2 0 40.04 -999 ? O3 SO4 B 303 >HIS~D 59 -13.03 46.21 38.25 -13.81 45.85 36.34 -13.42 46.03 37.30 3 0 34.90 -999 ? O3 SO4 B 303 >LYS~D 60 -11.78 47.81 43.73 -13.94 53.36 43.58 -12.86 50.58 43.65 2 0 35.60 -999 ? O3 SO4 B 303 >ALA~D 61 -13.73 45.44 45.98 -15.09 44.85 45.66 -14.41 45.15 45.82 2 0 40.29 -999 ? O3 SO4 B 303 >LEU~D 62 -10.91 42.23 43.67 -9.53 40.62 44.13 -10.22 41.42 43.90 3 0 37.47 -999 ? O3 SO4 B 303 >GLY~D 63 -8.48 44.99 46.16 -9.14 44.82 46.58 -8.81 44.91 46.37 1 0 35.73 -999 ? O3 SO4 B 303 >ASN~D 64 -11.35 46.81 49.63 -11.29 48.81 48.89 -11.32 47.81 49.26 2 0 37.83 -999 ? O3 SO4 B 303 >ASP~D 65 -11.59 41.40 49.35 -13.67 41.68 49.49 -12.63 41.54 49.42 2 0 42.69 -999 ? O3 SO4 B 303 >LEU~D 66 -6.46 41.62 48.27 -4.55 40.64 48.56 -5.50 41.13 48.42 3 0 37.17 -999 ? O3 SO4 B 303 >ALA~D 67 -5.86 44.27 51.69 -6.20 45.75 51.45 -6.03 45.01 51.57 2 0 37.35 -999 ? O3 SO4 B 303 >GLN~D 68 -10.19 44.64 54.43 -12.29 44.71 54.69 -11.24 44.68 54.56 2 0 43.71 -999 ? O3 SO4 B 303 >VAL~D 69 -7.07 39.57 54.33 -7.53 37.87 53.04 -7.30 38.72 53.68 3 0 42.82 -999 ? O3 SO4 B 303 >LEU~D 70 -2.78 41.64 53.60 -1.78 40.48 52.06 -2.28 41.06 52.83 3 0 38.48 -999 ? O3 SO4 B 303 >GLY.D 71 -4.47 43.01 57.82 -4.54 43.37 57.13 -4.50 43.19 57.47 1 0 42.28 -999 ? O3 SO4 B 303 >TYR.D 72 -2.92 46.65 55.02 -0.16 46.32 55.26 -1.54 46.48 55.14 3 0 37.37 -999 ? O3 SO4 B 303 >ARG.D 73 -8.94 50.17 59.13 -11.88 50.97 59.55 -10.41 50.57 59.34 2 0 45.03 -999 ? O3 SO4 B 303 >ASP~D 74 -9.60 49.75 52.34 -8.80 51.70 52.27 -9.20 50.73 52.31 2 0 37.54 -999 ? O3 SO4 B 303 >LEU~D 75 -7.36 48.87 47.91 -6.34 48.47 46.04 -6.85 48.67 46.97 3 0 33.60 -999 ? O3 SO4 B 303 >ARG~D 76 -8.52 53.27 48.54 -11.08 53.06 46.85 -9.80 53.16 47.70 2 0 35.22 -999 ? O3 SO4 B 303 >GLU~D 77 -3.87 51.36 55.70 -4.91 50.72 57.43 -4.39 51.04 56.57 2 0 39.47 -999 ? O3 SO4 B 303 >LEU~D 78 -2.88 47.56 50.72 -1.88 45.76 50.05 -2.38 46.66 50.39 3 0 34.08 -999 ? O3 SO4 B 303 >ALA~D 79 -0.90 50.92 48.66 -1.78 51.68 47.68 -1.34 51.30 48.17 2 0 29.84 -999 ? O3 SO4 B 303 >GLU~D 80 0.42 55.12 53.12 1.49 56.64 52.09 0.95 55.88 52.61 2 0 30.53 -999 ? O3 SO4 B 303 >ALA~D 81 2.38 50.81 53.04 1.79 49.57 53.72 2.08 50.19 53.38 2 0 33.60 -999 ? O3 SO4 B 303 >ALA~D 82 3.86 49.72 49.71 3.06 49.25 48.50 3.46 49.49 49.11 2 0 28.90 -999 ? O3 SO4 B 303 >ARG~D 83 2.31 55.90 47.51 -0.71 55.56 47.67 0.80 55.73 47.59 2 0 28.19 -999 ? O3 SO4 B 303 >GLU~D 84 4.81 55.38 53.42 3.97 55.83 55.30 4.39 55.61 54.36 2 0 32.52 -999 ? O3 SO4 B 303 >ALA~D 85 8.07 50.49 52.44 7.41 49.22 51.90 7.74 49.86 52.17 2 0 30.23 -999 ? O3 SO4 B 303 >GLU~D 86 14.20 50.70 53.05 14.18 52.79 52.74 14.19 51.75 52.90 2 0 28.63 -999 ? O3 SO4 B 303 >LEU~D 87 14.85 47.88 49.19 15.50 46.88 47.39 15.17 47.38 48.29 3 0 26.75 -999 ? O3 SO4 B 303 >LEU~D 88 14.10 44.43 52.96 16.01 43.42 52.94 15.06 43.92 52.95 3 0 28.10 -999 ? O3 SO4 F 307 >GLN~D 89 10.27 47.25 54.96 9.63 49.11 55.78 9.95 48.18 55.37 2 0 33.25 -999 ? O3 SO4 B 303 >TYR~D 90 8.33 47.43 47.34 6.85 47.84 45.00 7.59 47.63 46.17 3 0 26.10 -999 ? O3 SO4 B 303 >LEU~D 91 11.16 42.41 48.15 12.37 43.12 46.51 11.77 42.77 47.33 3 0 28.94 -999 ? O3 SO4 B 303 >ARG~D 92 8.57 40.63 55.25 10.53 38.29 54.92 9.55 39.46 55.09 2 0 28.60 -999 ? O3 SO4 F 307 >LEU~D 93 4.70 44.32 51.03 2.78 45.27 51.31 3.74 44.79 51.17 3 0 32.80 -999 ? O3 SO4 B 303 >THR~D 94 4.99 41.82 47.36 6.08 42.48 45.61 5.54 42.15 46.48 2 0 29.19 -999 ? O3 SO4 B 303 >ARG~D 95 9.03 36.88 49.09 11.16 38.67 50.40 10.09 37.78 49.74 2 0 29.16 -999 ? O3 SO4 F 307 >GLU~D 96 3.66 38.86 52.93 3.90 40.34 54.41 3.78 39.60 53.67 2 0 35.51 -999 ? O3 SO4 F 307 >VAL~D 97 0.19 40.08 48.28 -0.09 42.10 47.48 0.05 41.09 47.88 3 0 33.98 -999 ? O3 SO4 B 303 >LEU~D 98 2.42 37.24 45.07 2.77 37.04 42.94 2.59 37.14 44.01 3 0 33.14 -999 ? O3 SO4 B 303 >ALA~D 99 0.52 34.49 48.03 1.24 34.25 49.33 0.88 34.37 48.68 2 0 37.12 -999 ? O3 SO4 F 307 >ALA~D 100 -2.84 35.90 49.12 -3.01 37.17 49.97 -2.92 36.53 49.55 2 0 39.14 -999 ? O3 SO4 B 303 >ALA~D 101 -3.81 36.92 45.59 -3.00 37.82 44.65 -3.40 37.37 45.12 2 0 35.60 -999 ? O3 SO4 B 303 >GLU~D 102 -2.16 31.24 43.68 -2.02 31.81 41.63 -2.09 31.52 42.66 2 0 37.99 -999 ? O3 SO4 B 303 >TRP~D 103 -3.65 31.46 49.44 -4.78 27.70 49.49 -4.21 29.58 49.46 3 0 41.67 -999 ? O3 SO4 F 307 >PHE~D 104 -8.47 36.96 46.95 -9.16 38.21 49.35 -8.81 37.58 48.15 3 0 40.94 -999 ? O3 SO4 B 303 >LYS~D 105 -7.73 33.69 42.11 -3.40 31.79 37.83 -5.57 32.74 39.97 2 0 37.23 -999 ? O3 SO4 B 303 >ARG~D 106 -6.05 28.31 41.79 -4.35 27.13 39.53 -5.20 27.72 40.66 2 0 42.02 -999 ? O3 SO4 B 303 >PHE~D 107 -11.02 30.07 47.33 -9.79 28.40 49.21 -10.41 29.23 48.27 3 0 47.20 -999 ? O3 SO4 B 303 >ALA~D 108 -12.87 32.96 42.38 -12.18 34.26 41.96 -12.53 33.61 42.17 2 0 42.16 -999 ? O3 SO4 B 303 >GLN~D 109 -9.84 30.57 38.65 -8.08 29.43 38.17 -8.96 30.00 38.41 2 0 41.71 -999 ? O3 SO4 B 303 >ALA~D 110 -14.08 27.64 41.54 -13.49 26.88 42.73 -13.78 27.26 42.14 2 0 48.29 -999 ? O3 SO4 B 303 >LEU~D 111 -16.81 30.17 44.48 -16.38 28.97 46.23 -16.60 29.57 45.36 3 0 49.42 -999 ? O3 SO4 B 303 >ILE~D 112 -17.22 33.58 40.55 -17.29 34.94 41.04 -17.25 34.26 40.80 3 0 45.26 -999 ? O3 SO4 B 303 >GLU.D 113 -17.70 30.30 35.82 -17.14 31.52 34.17 -17.42 30.91 34.99 2 0 45.14 -999 ? O3 SO4 B 303 >ARG.E 2 -4.46 30.55 7.85 -6.38 32.39 6.32 -5.42 31.47 7.08 2 0 41.06 -999 ? O3 SO4 B 303 >THR~E 3 -3.85 31.58 14.86 -2.75 31.02 16.64 -3.30 31.30 15.75 2 0 36.50 -999 ? O3 SO4 B 303 >ARG~E 4 -4.27 37.79 17.28 -5.23 38.01 20.18 -4.75 37.90 18.73 2 0 31.71 -999 ? O3 SO4 B 303 >SER~E 5 0.84 33.26 16.44 2.29 31.90 17.82 1.57 32.58 17.13 2 0 33.17 -999 ? O3 SO4 B 303 >GLN~E 6 -0.15 28.84 13.88 -1.59 27.40 13.28 -0.87 28.12 13.58 2 0 39.92 -999 ? O3 SO4 B 303 >VAL~E 7 0.13 34.21 11.40 -1.64 35.47 11.13 -0.75 34.84 11.26 3 0 34.20 -999 ? O3 SO4 B 303 >TRP~E 8 1.92 38.54 14.20 0.70 38.03 17.91 1.31 38.28 16.06 3 0 28.69 -999 ? O3 SO4 B 303 >ALA~E 9 5.24 32.91 12.29 4.86 31.50 12.74 5.05 32.21 12.51 2 0 34.04 -999 ? O2 SO4 B 303 >GLN~E 10 3.17 32.77 6.39 1.24 32.50 5.51 2.21 32.63 5.95 2 0 37.74 -999 ? O4 SO4 B 303 >LYS~E 11 5.17 36.73 8.39 -0.05 38.90 8.86 2.56 37.81 8.62 2 0 31.97 -999 ? O4 SO4 B 303 >ALA~E 12 8.41 36.38 10.37 8.53 35.82 11.79 8.47 36.10 11.08 2 0 29.48 -999 ? O2 SO4 B 303 >TYR~E 13 8.81 31.24 6.86 9.61 29.15 5.16 9.21 30.19 6.01 3 0 36.77 -999 ? O2 SO4 B 303 >GLU~E 14 7.82 36.56 2.93 9.56 37.61 2.32 8.69 37.08 2.62 2 0 32.96 -999 ? O4 SO4 B 303 >LYS~E 15 10.88 38.51 6.61 8.09 43.24 6.05 9.48 40.87 6.33 2 0 26.90 -999 ? O4 SO4 B 303 >VAL~E 16 13.75 36.24 7.63 14.16 35.11 9.46 13.96 35.67 8.55 3 0 30.01 -999 ? O2 SO4 B 303 >ARG~E 17 12.03 32.78 1.30 10.09 30.41 1.15 11.06 31.59 1.23 2 0 -39.14 -999 ? O4 SO4 B 303s >GLU~E 18 12.18 38.64 1.79 10.98 40.28 1.24 11.58 39.46 1.51 2 0 31.49 -999 ? O4 SO4 B 303 >ALA~E 19 17.02 39.03 5.20 16.70 39.29 6.67 16.86 39.16 5.93 2 0 28.02 -999 ? O2 SO4 B 303 >ALA~E 20 18.89 35.73 4.77 18.23 34.35 4.72 18.56 35.04 4.74 2 0 33.06 -999 ? O2 SO4 B 303 >LYS~E 21 19.80 36.61 1.19 17.29 32.28 -0.83 18.55 34.45 0.18 2 0 -38.22 -999 ? O2 SO4 B 303s >GLY.E 22 21.55 39.83 2.19 21.93 39.20 2.58 21.74 39.51 2.38 1 0 30.97 -999 ? O2 SO4 B 303 >GLU.E 23 27.28 41.74 2.91 28.01 41.89 4.89 27.65 41.82 3.90 2 0 29.18 -999 ? O2 SO4 B 303 >GLY~E 24 25.04 41.70 7.26 24.63 41.06 6.93 24.84 41.38 7.09 1 0 26.79 -999 ? O2 SO4 B 303 >ARG~E 25 22.92 35.63 5.76 23.66 32.82 4.81 23.29 34.22 5.28 2 0 -34.72 -999 ? O2 SO4 B 303s >GLY~E 26 24.86 37.74 10.62 24.41 38.45 10.61 24.64 38.10 10.62 1 0 27.79 -999 ? O2 SO4 B 303 >GLU~E 27 26.12 42.30 11.90 26.79 44.27 11.52 26.46 43.29 11.71 2 0 22.88 -999 ? O2 SO4 B 303 >TYR~E 28 18.44 40.24 10.30 15.65 40.09 10.01 17.05 40.16 10.16 3 0 25.16 -999 ? O2 SO4 B 303 >ARG~E 29 22.11 33.45 12.76 23.39 32.12 15.21 22.75 32.78 13.99 2 0 30.51 -999 ? O2 SO4 B 303 >ASP~E 30 23.74 39.09 16.33 25.51 38.04 15.80 24.62 38.56 16.07 2 0 25.43 -999 ? O2 SO4 B 303 >MET?E 31 19.69 40.70 17.07 19.25 43.78 18.34 19.47 42.24 17.70 2 0 18.03 -999 ? O2 SO4 B 303 >ALA~E 32 16.94 38.14 16.40 16.79 37.38 15.09 16.87 37.76 15.74 2 0 25.16 -999 ? O2 SO4 B 303 >LEU~E 33 20.03 35.17 18.67 20.62 33.44 17.51 20.32 34.31 18.09 3 0 27.19 -999 ? O2 SO4 B 303 >LYS~E 34 19.00 38.39 21.58 21.95 37.80 25.27 20.47 38.09 23.42 2 0 23.08 -999 ? O2 SO4 B 303 >LEU~E 35 14.96 40.73 20.13 13.62 42.42 20.01 14.29 41.58 20.07 3 0 19.87 -999 ? O2 SO4 B 303 >PRO~E 36 13.63 36.54 21.37 13.94 38.25 22.78 13.78 37.40 22.08 3 0 23.64 -999 ? O2 SO4 B 303 >VAL~E 37 15.90 37.95 26.25 17.70 36.81 26.78 16.80 37.38 26.51 3 0 23.20 -999 ? O2 SO4 B 303 >LEU~E 38 16.51 42.64 25.03 18.51 43.35 24.63 17.51 43.00 24.83 3 0 17.51 -999 ? O2 SO4 B 303 >VAL~E 39 12.33 42.14 26.29 10.78 42.19 24.74 11.55 42.16 25.51 3 0 19.40 -999 ? O2 SO4 B 303 >ARG~E 40 11.23 35.94 28.60 13.38 34.57 26.90 12.30 35.25 27.75 2 0 26.39 -999 ? O2 SO4 B 303 >GLN~E 41 16.42 39.00 30.87 15.74 37.95 32.60 16.08 38.48 31.73 2 0 23.91 -999 ? O2 SO4 B 303 >ALA~E 42 14.78 44.70 30.50 15.73 45.30 29.45 15.26 45.00 29.98 2 0 16.01 -999 ? O2 SO4 B 303 >GLY~E 43 11.14 45.27 29.64 11.72 45.17 28.99 11.43 45.22 29.31 1 0 17.17 -999 ? O3 SO4 B 303 >LEU~E 44 8.03 46.06 26.00 7.22 45.82 24.01 7.63 45.94 25.01 3 0 17.32 -999 ? O3 SO4 B 303 >SER~E 45 10.23 49.84 26.13 8.30 51.18 26.69 9.27 50.51 26.41 2 0 12.56 -999 ? O3 SO4 B 303 >GLN~E 46 15.67 49.30 29.10 16.06 49.09 31.19 15.87 49.20 30.15 2 0 13.14 -999 ? O2 SO4 B 303 >ALA~E 47 14.60 46.75 24.84 13.98 45.34 24.83 14.29 46.04 24.83 2 0 15.65 -999 ? O2 SO4 B 303 >LEU~E 48 11.57 48.99 21.75 10.00 47.67 21.05 10.79 48.33 21.40 3 0 14.42 -999 ? O3 SO4 B 303 >ALA~E 49 14.88 51.84 22.92 14.72 52.55 24.26 14.80 52.19 23.59 2 0 8.58 -999 ? O2 SO4 B 303 >PHE~E 50 19.73 47.99 23.65 22.24 46.92 23.04 20.98 47.46 23.34 3 0 13.51 -999 ? O2 SO4 B 303 >VAL~E 51 17.61 48.56 19.61 16.58 46.83 18.78 17.10 47.69 19.20 3 0 14.06 -999 ? O2 SO4 B 303 >ASP~E 52 15.35 52.66 18.38 14.93 54.10 16.88 15.14 53.38 17.63 2 0 10.33 -999 ? O4 SO4 B 303 >SER~E 53 19.50 53.80 19.91 18.22 54.99 21.61 18.86 54.39 20.76 2 0 6.45 -999 ? O2 SO4 B 303 >ARG~E 54 25.07 50.48 22.42 27.01 52.85 22.40 26.03 51.67 22.41 2 0 12.20 -999 ? O2 SO4 B 303 >GLY.E 55 21.33 49.34 17.42 21.77 50.00 17.41 21.55 49.67 17.42 1 0 13.90 -999 ? O2 SO4 B 303 >GLU~E 57 22.56 49.64 8.89 20.94 48.74 7.87 21.75 49.19 8.38 2 0 20.80 -999 ? O4 SO4 B 303 >ALA~E 58 20.97 45.18 10.54 22.03 44.10 10.35 21.50 44.64 10.45 2 0 22.34 -999 ? O2 SO4 B 303 >HIS~E 59 21.93 45.17 15.49 23.82 44.37 15.89 22.88 44.77 15.69 3 0 18.93 -999 ? O2 SO4 B 303 >LYS~E 60 17.25 48.02 13.44 17.52 53.89 13.15 17.39 50.96 13.30 2 0 13.04 -999 ? O4 SO4 B 303 >ALA~E 61 16.14 46.09 10.34 17.05 45.51 9.26 16.60 45.80 9.80 2 0 21.66 -999 ? O4 SO4 B 303 >LEU~E 62 16.00 42.54 13.72 15.28 40.79 14.79 15.64 41.67 14.25 3 0 21.77 -999 ? O2 SO4 B 303 >GLY~E 63 13.25 45.75 14.71 13.21 45.60 13.90 13.23 45.68 14.30 1 0 18.54 -999 ? O2 SO4 B 303 >ASN~E 64 12.15 48.00 10.53 13.08 49.82 11.14 12.62 48.91 10.84 2 0 17.60 -999 ? O4 SO4 B 303 >ASP~E 65 11.63 42.67 10.06 12.73 43.02 8.30 12.18 42.84 9.18 2 0 24.52 -999 ? O4 SO4 B 303 >LEU~E 66 9.96 42.83 15.04 9.28 42.06 16.94 9.62 42.45 15.99 3 0 21.77 -999 ? O2 SO4 B 303 >ALA~E 67 7.09 45.97 14.00 7.65 47.40 13.97 7.37 46.68 13.99 2 0 19.54 -999 ? O4 SO4 B 303 >GLN~E 68 7.18 46.77 8.93 8.49 46.66 7.25 7.83 46.71 8.09 2 0 23.68 -999 ? O4 SO4 B 303 >VAL~E 69 4.74 41.84 11.31 5.71 39.91 11.59 5.23 40.87 11.45 3 0 26.79 -999 ? O4 SO4 B 303 >LEU~E 70 3.39 43.61 15.59 4.06 42.22 17.10 3.72 42.91 16.35 3 0 23.72 -999 ? O3 SO4 B 303 >GLY.E 71 1.05 45.75 12.00 1.72 45.95 12.36 1.38 45.85 12.18 1 0 25.20 -999 ? O3 SO4 B 303 >TYR.E 72 3.26 48.57 15.25 1.60 48.22 17.48 2.43 48.39 16.37 3 0 20.58 -999 ? O3 SO4 B 303 >ARG.E 73 5.78 54.51 8.93 3.95 56.96 8.91 4.86 55.74 8.92 2 0 19.92 -999 ? O4 SO4 B 303 >ASP~E 74 9.52 51.59 11.17 8.97 53.55 11.72 9.24 52.57 11.45 2 0 16.30 -999 ? O4 SO4 B 303 >LEU~E 75 12.00 49.98 15.26 12.99 49.12 16.97 12.49 49.55 16.11 3 0 14.96 -999 ? O4 SO4 B 303 >ARG~E 76 11.69 56.17 16.58 13.77 57.51 18.41 12.73 56.84 17.50 2 0 7.27 -999 ? O4 SO4 B 303 >GLU~E 77 3.66 53.06 14.38 2.63 52.13 12.76 3.15 52.60 13.57 2 0 20.17 -999 ? O4 SO4 B 303 >LEU~E 78 6.77 48.84 17.35 6.36 46.86 18.13 6.57 47.85 17.74 3 0 17.96 -999 ? O3 SO4 B 303 >ALA~E 79 8.18 51.87 20.29 9.55 52.44 20.02 8.86 52.15 20.16 2 0 12.03 -999 ? O3 SO4 B 303 >GLU~E 80 4.25 56.69 19.37 4.92 58.31 20.56 4.58 57.50 19.97 2 0 12.15 -999 ? O3 SO4 B 303 >ALA~E 81 2.81 52.47 20.91 2.41 51.33 19.96 2.61 51.90 20.43 2 0 17.44 -999 ? O3 SO4 B 303 >ALA~E 82 4.55 50.74 23.82 5.83 49.93 23.70 5.19 50.33 23.76 2 0 15.11 -999 ? O3 SO4 B 303 >ARG~E 83 7.59 57.26 25.51 9.49 56.00 23.45 8.54 56.63 24.48 2 0 8.36 -999 ? O3 SO4 B 303 >GLU~E 84 1.27 55.32 23.21 0.78 56.46 21.52 1.03 55.89 22.36 2 0 16.11 -999 ? O3 SO4 B 303 >ALA~E 85 0.21 52.07 26.27 0.69 50.69 25.82 0.45 51.38 26.04 2 0 18.34 -999 ? O3 SO4 B 303 >GLU~E 86 -3.89 53.21 29.57 -3.15 54.46 31.11 -3.52 53.83 30.34 2 0 20.78 -999 ? O3 SO4 B 303 >LEU~E 87 -1.22 48.74 33.30 -0.01 47.60 34.68 -0.61 48.17 33.99 3 0 22.57 -999 ? O3 SO4 B 303 >LEU~E 88 -4.55 45.96 30.49 -5.51 44.96 32.16 -5.03 45.46 31.33 3 0 26.69 -999 ? O3 SO4 B 303 >GLN~E 89 -4.03 48.97 26.02 -5.25 48.86 27.76 -4.64 48.92 26.89 2 0 24.42 -999 ? O3 SO4 B 303 >TYR~E 90 3.62 48.12 28.72 6.41 48.21 28.78 5.02 48.16 28.75 3 0 17.21 -999 ? O3 SO4 B 303 >LEU~E 91 0.67 43.37 30.34 1.44 43.84 32.31 1.06 43.61 31.33 3 0 23.67 -999 ? O3 SO4 B 303 >ARG~E 92 -3.72 43.19 23.96 -2.84 44.21 21.19 -3.28 43.70 22.58 2 0 25.53 -999 ? O3 SO4 B 303 >LEU~E 93 2.20 45.77 23.47 2.94 46.79 21.71 2.57 46.28 22.59 3 0 20.11 -999 ? O3 SO4 B 303 >THR~E 94 4.88 42.82 25.45 5.89 43.20 27.33 5.39 43.01 26.39 2 0 20.64 -999 ? O3 SO4 B 303 >ARG~E 95 0.77 38.16 27.73 -2.26 38.56 27.53 -0.74 38.36 27.63 2 0 29.02 -999 ? O3 SO4 B 303 >GLU~E 96 0.32 40.74 21.05 -0.90 42.30 20.30 -0.29 41.52 20.67 2 0 25.70 -999 ? O3 SO4 B 303 >VAL~E 97 6.18 41.26 20.71 7.20 43.16 20.98 6.69 42.21 20.84 3 0 21.58 -999 ? O3 SO4 B 303 >LEU~E 98 7.30 38.01 24.11 8.78 37.85 25.67 8.04 37.93 24.89 3 0 24.58 -999 ? O3 SO4 B 303 >ALA~E 99 5.73 35.77 20.65 4.21 35.60 20.62 4.97 35.68 20.64 2 0 28.53 -999 ? O3 SO4 B 303 >ALA~E 100 6.63 37.43 17.36 6.19 38.84 16.93 6.41 38.14 17.14 2 0 25.81 -999 ? O3 SO4 B 303 >ALA~E 101 10.26 37.86 18.40 10.73 38.63 19.64 10.50 38.24 19.02 2 0 23.61 -999 ? O2 SO4 B 303 >GLU~E 102 9.85 33.57 21.59 11.78 32.96 22.20 10.82 33.26 21.89 2 0 28.34 -999 ? O2 SO4 B 303 >TRP~E 103 5.86 33.18 16.11 6.19 29.27 15.83 6.02 31.23 15.97 3 0 32.83 -999 ? O2 SO4 B 303 >PHE~E 104 11.51 38.02 13.74 10.10 39.71 12.00 10.80 38.87 12.87 3 0 25.76 -999 ? O2 SO4 B 303 >LYS~E 105 14.68 33.90 16.48 18.07 32.82 20.79 16.37 33.36 18.64 2 0 28.00 -999 ? O2 SO4 B 303 >ARG~E 106 10.51 29.34 17.55 8.53 29.82 19.85 9.52 29.58 18.70 2 0 32.47 -999 ? O2 SO4 B 303 >PHE~E 107 11.22 31.08 10.74 8.82 29.63 10.65 10.02 30.36 10.69 3 0 34.25 -999 ? O2 SO4 B 303 >ALA~E 108 16.80 33.07 11.88 17.06 34.22 12.84 16.93 33.65 12.36 2 0 28.94 -999 ? O2 SO4 B 303 >GLN~E 109 18.23 29.97 16.05 20.14 29.25 16.63 19.18 29.61 16.34 2 0 32.42 -999 ? O2 SO4 B 303 >ALA~E 110 16.95 27.79 10.68 15.50 27.34 10.60 16.22 27.56 10.64 2 0 36.21 -999 ? O2 SO4 B 303 >LEU~E 111 16.48 30.94 7.20 14.47 30.29 6.74 15.47 30.62 6.97 3 0 34.95 -999 ? O2 SO4 B 303 >ILE~E 112 20.61 33.50 9.22 20.47 34.94 9.11 20.54 34.22 9.16 3 0 30.77 -999 ? O2 SO4 B 303 >GLU.E 113 26.02 30.63 10.72 26.76 31.54 12.48 26.39 31.08 11.60 2 0 32.77 -999 ? O2 SO4 B 303 >ARG.F 2 40.91 26.88 40.13 41.36 29.70 41.26 41.14 28.29 40.69 2 0 18.47 -999 ? O2 SO4 F 307 >THR~F 3 36.10 26.76 35.24 34.94 24.95 35.47 35.52 25.85 35.35 2 0 23.38 -999 ? O3 SO4 F 307 >ARG~F 4 33.73 32.99 35.42 32.69 33.88 32.67 33.21 33.43 34.04 2 0 27.36 -999 ? O3 SO4 F 307 >SER~F 5 32.23 28.18 38.85 30.17 27.33 37.89 31.20 27.75 38.37 2 0 21.76 -999 ? O3 SO4 F 307 >GLN~F 6 36.08 24.45 39.44 37.68 23.26 38.70 36.88 23.86 39.07 2 0 20.36 -999 ? O3 SO4 F 307 >VAL~F 7 37.10 30.13 40.72 38.32 31.40 39.43 37.71 30.77 40.08 3 0 19.22 -999 ? O3 SO4 F 307 >TRP~F 8 33.55 34.17 40.28 30.71 33.89 37.57 32.13 34.03 38.92 3 0 21.63 -999 ? O3 SO4 F 307 >ALA~F 9 33.32 28.92 44.46 33.11 27.47 44.03 33.21 28.20 44.25 2 0 15.10 -999 ? O3 SO4 F 307 >GLN~F 10 39.38 28.70 46.03 41.22 29.14 45.03 40.30 28.92 45.53 2 0 14.70 -999 ? O2 SO4 F 307 >LYS~F 11 37.13 32.65 46.38 39.74 35.41 41.24 38.43 34.03 43.81 2 0 19.97 -999 ? O3 SO4 F 307 >ALA~F 12 33.61 32.98 47.79 32.31 32.58 47.08 32.96 32.78 47.43 2 0 13.77 -999 ? O3 SO4 F 307 >TYR~F 13 35.48 27.93 50.84 36.88 26.60 52.88 36.18 27.26 51.86 3 0 6.94 -999 ? O3 SO4 F 307 >GLU~F 14 39.89 32.77 50.84 41.47 32.96 49.46 40.68 32.87 50.15 2 0 12.48 -999 ? O3 SO4 F 307 >LYS~F 15 35.75 35.11 51.88 38.81 38.91 49.42 37.28 37.01 50.65 2 0 15.77 -999 ? O3 SO4 F 307 >VAL~F 16 32.91 33.47 53.82 30.96 32.62 53.28 31.93 33.05 53.55 3 0 9.46 -999 ? O3 SO4 F 307 >ARG~F 17 38.25 28.86 55.92 40.49 26.84 56.47 39.37 27.85 56.20 2 0 -3.54 -999 ? O2 SO4 F 307s >GLU~F 18 38.95 34.83 55.33 39.87 36.23 54.02 39.41 35.53 54.68 2 0 11.44 -999 ? O3 SO4 F 307 >ALA~F 19 33.84 36.40 57.73 32.79 36.75 56.69 33.31 36.57 57.21 2 0 11.06 -999 ? O3 SO4 F 307 >ALA~F 20 32.60 33.42 59.73 32.59 31.98 59.24 32.59 32.70 59.48 2 0 6.66 -999 ? O3 SO4 F 307 >LYS~F 21 35.50 33.87 62.17 38.09 29.30 60.86 36.79 31.59 61.51 2 0 -2.79 -999 ? O4 SO4 F 307s >GLY.F 22 34.64 37.51 62.84 33.99 37.07 62.85 34.32 37.29 62.84 1 0 11.47 -999 ? O4 SO4 F 307 >GLU.F 23 31.28 41.20 66.58 30.22 39.67 67.60 30.75 40.44 67.09 2 0 16.42 -999 ? O4 SO4 F 307 >GLY~F 24 29.10 40.75 62.77 29.38 39.94 62.77 29.24 40.35 62.77 1 0 16.50 -999 ? O3 SO4 F 307 >ARG~F 25 30.05 34.68 63.81 30.51 31.65 63.86 30.28 33.16 63.84 2 0 9.12 -999 ? O4 SO4 F 307 >GLY~F 26 25.25 37.24 61.79 25.66 37.78 61.32 25.45 37.51 61.56 1 0 15.73 -999 ? O3 SO4 F 307 >GLU~F 27 24.46 42.16 61.51 24.72 40.70 63.06 24.59 41.43 62.29 2 0 18.84 -999 ? O3 SO4 F 307 >TYR~F 28 29.31 38.45 56.06 30.93 37.85 53.87 30.12 38.15 54.96 3 0 13.75 -999 ? O3 SO4 F 307 >ARG~F 29 24.12 32.65 58.48 21.87 30.60 58.03 22.99 31.63 58.25 2 0 15.01 -999 ? O3 SO4 F 307 >ASP~F 30 21.16 38.90 57.49 20.87 38.15 59.46 21.01 38.52 58.48 2 0 19.37 -999 ? O3 SO4 F 307 >MET?F 31 22.97 39.93 53.59 22.67 43.15 52.57 22.82 41.54 53.08 2 0 22.41 -999 ? O3 SO4 F 307 >ALA~F 32 24.48 36.93 51.80 25.52 35.99 52.40 25.00 36.46 52.10 2 0 15.72 -999 ? O3 SO4 F 307 >LEU~F 33 20.54 34.49 53.23 21.37 32.82 54.33 20.96 33.65 53.78 3 0 17.65 -999 ? O3 SO4 F 307 >LYS~F 34 19.18 38.01 50.68 16.83 35.04 52.97 18.00 36.52 51.83 2 0 22.04 -999 ? O3 SO4 F 307 >LEU~F 35 22.86 39.63 47.90 23.94 41.16 46.81 23.40 40.40 47.36 3 0 22.14 -999 ? O3 SO4 F 307 >PRO~F 36 21.77 35.47 46.22 20.65 37.34 45.76 21.21 36.40 45.99 3 0 22.12 -999 ? O3 SO4 F 307 >VAL~F 37 16.66 37.64 45.45 15.07 37.61 46.97 15.87 37.62 46.21 3 0 26.44 -999 ? O3 SO4 F 307 >LEU~F 38 18.19 42.10 46.77 17.69 42.99 48.68 17.94 42.54 47.72 3 0 26.78 -999 ? O3 SO4 F 307 >VAL~F 39 19.18 41.42 42.53 21.26 41.02 41.96 20.22 41.22 42.24 3 0 26.02 -999 ? O2 SO4 B 303 >ARG~F 40 16.35 35.32 40.89 17.36 34.01 43.48 16.86 34.66 42.19 2 0 25.46 -999 ? O3 SO4 F 307 >GLN~F 41 12.09 39.32 42.95 11.39 38.50 44.79 11.74 38.91 43.87 2 0 30.20 -999 ? O3 SO4 B 303 >ALA~F 42 14.82 44.67 42.29 15.27 45.19 43.64 15.04 44.93 42.96 2 0 24.30 -999 ? O3 SO4 B 303 >GLY~F 43 17.60 44.73 39.69 17.81 44.63 40.52 17.70 44.68 40.11 1 0 21.60 -999 ? O2 SO4 B 303 >LEU~F 44 22.40 44.58 38.95 24.45 43.96 39.33 23.42 44.27 39.14 3 0 22.28 -999 ? O2 SO4 B 303 >SER~F 45 21.80 48.60 40.49 22.62 49.74 38.51 22.21 49.17 39.50 2 0 17.97 -999 ? O2 SO4 B 303 >GLN~F 46 16.75 49.77 42.06 14.64 49.64 42.26 15.70 49.70 42.16 2 0 20.49 -999 ? O3 SO4 B 303 >ALA~F 47 20.17 45.86 44.98 20.32 44.43 44.46 20.25 45.15 44.72 2 0 25.40 -999 ? O2 SO4 B 303 >LEU~F 48 24.66 47.44 43.92 25.73 45.76 43.06 25.19 46.60 43.49 3 0 24.32 -999 ? O2 SO4 B 303 >ALA~F 49 22.46 50.66 46.23 21.47 51.53 45.46 21.96 51.10 45.85 2 0 22.69 -999 ? O2 SO4 B 303 >PHE~F 50 19.02 47.27 50.21 18.10 46.38 52.70 18.56 46.82 51.46 3 0 27.97 -999 ? O3 SO4 F 307 >VAL~F 51 23.72 47.10 50.14 24.56 45.16 49.59 24.14 46.13 49.86 3 0 24.77 -999 ? O3 SO4 F 307 >ASP~F 52 26.50 50.65 48.32 28.25 51.83 48.44 27.37 51.24 48.38 2 0 27.12 -999 ? O2 SO4 B 303 >SER~F 53 23.64 52.21 51.59 23.03 53.71 49.77 23.34 52.96 50.68 2 0 26.26 -999 ? O2 SO4 B 303 >ARG.F 54 20.97 48.67 55.39 18.96 50.46 53.94 19.97 49.56 54.66 2 0 29.99 -999 ? O3 SO4 F 307 >LYS~F 56 25.66 48.17 58.32 21.66 46.95 61.90 23.66 47.56 60.11 2 0 25.37 -999 ? O3 SO4 F 307 >GLU~F 57 31.85 47.46 58.79 33.19 47.38 60.42 32.52 47.42 59.61 2 0 21.22 -999 ? O3 SO4 F 307 >ALA~F 58 28.88 43.78 57.96 28.16 42.96 59.02 28.52 43.37 58.49 2 0 18.40 -999 ? O3 SO4 F 307 >HIS~F 59 24.19 44.63 56.12 22.72 44.27 57.56 23.46 44.45 56.84 3 0 22.18 -999 ? O3 SO4 F 307 >LYS~F 60 28.98 46.25 53.15 26.89 51.01 53.47 27.93 48.63 53.31 2 0 26.81 -999 ? O3 SO4 F 307 >ALA~F 61 31.61 43.65 53.93 31.87 43.01 55.28 31.74 43.33 54.60 2 0 17.49 -999 ? O3 SO4 F 307 >LEU~F 62 28.08 40.71 52.21 27.17 39.05 51.17 27.63 39.88 51.69 3 0 17.47 -999 ? O3 SO4 F 307 >GLY~F 63 29.30 43.54 49.08 29.97 43.27 49.47 29.64 43.41 49.28 1 0 20.84 -999 ? O3 SO4 F 307 >ASN~F 64 33.88 44.83 50.11 33.35 46.84 50.58 33.62 45.84 50.35 2 0 22.16 -999 ? O3 SO4 F 307 >ASP~F 65 33.44 39.51 50.26 34.32 39.89 52.14 33.88 39.70 51.20 2 0 15.10 -999 ? O3 SO4 F 307 >LEU~F 66 30.02 40.08 46.31 28.63 39.30 44.87 29.33 39.69 45.59 3 0 19.92 -999 ? O3 SO4 F 307 >ALA~F 67 32.87 42.69 44.27 32.91 44.15 44.74 32.89 43.42 44.50 2 0 22.83 -999 ? O3 SO4 F 307 >GLN~F 68 37.20 42.78 46.83 37.86 42.76 48.86 37.53 42.77 47.85 2 0 19.13 -999 ? O3 SO4 F 307 >VAL~F 69 35.53 37.82 43.92 34.45 36.14 44.77 34.99 36.98 44.34 3 0 17.89 -999 ? O3 SO4 F 307 >LEU~F 70 32.96 40.04 40.47 30.98 39.18 40.34 31.97 39.61 40.40 3 0 22.99 -999 ? O3 SO4 F 307 >GLY.F 71 37.56 41.20 40.13 37.00 41.58 40.51 37.28 41.39 40.32 1 0 23.79 -999 ? O3 SO4 F 307 >TYR.F 72 34.39 44.98 39.98 33.25 44.72 37.43 33.82 44.85 38.71 3 0 26.26 -999 ? O2 SO4 B 303 >ARG.F 73 39.54 50.27 45.07 40.20 52.74 46.78 39.87 51.51 45.93 2 0 29.15 -999 ? O3 SO4 F 307 >ASP~F 74 35.42 47.97 47.27 35.56 49.93 46.48 35.49 48.95 46.87 2 0 26.50 -999 ? O3 SO4 F 307 >LEU~F 75 30.39 47.46 47.51 28.23 47.19 47.53 29.31 47.32 47.52 3 0 24.70 -999 ? O3 SO4 F 307 >ARG~F 76 30.77 53.91 46.34 29.22 56.52 46.83 30.00 55.21 46.59 2 0 24.99 -999 ? O2 SO4 B 303 >GLU~F 77 35.51 49.44 40.65 37.54 48.91 40.64 36.52 49.18 40.65 2 0 27.72 -999 ? O2 SO4 B 303 >LEU~F 78 30.73 46.03 42.29 29.56 44.31 41.72 30.15 45.17 42.01 3 0 25.85 -999 ? O3 SO4 F 307 >ALA~F 79 28.14 49.56 41.70 27.70 50.28 42.98 27.92 49.92 42.34 2 0 22.95 -999 ? O2 SO4 B 303 >GLU~F 80 31.66 53.57 38.42 33.52 54.55 38.66 32.59 54.06 38.54 2 0 21.66 -999 ? O2 SO4 B 303 >ALA~F 81 30.42 49.47 36.74 31.19 48.18 36.95 30.81 48.82 36.84 2 0 21.77 -999 ? O2 SO4 B 303 >ALA~F 82 26.73 48.51 36.82 26.00 47.96 38.04 26.37 48.23 37.43 2 0 19.88 -999 ? O2 SO4 B 303 >ARG~F 83 24.96 54.30 39.65 24.56 57.34 39.71 24.76 55.82 39.68 2 0 16.53 -999 ? O2 SO4 B 303 >GLU~F 84 29.85 53.93 35.04 31.93 54.11 35.36 30.89 54.02 35.20 2 0 18.64 -999 ? O2 SO4 B 303 >ALA~F 85 27.17 49.65 31.68 27.12 48.25 32.28 27.15 48.95 31.98 2 0 17.03 -999 ? O2 SO4 B 303 >GLU~F 86 26.27 50.95 26.71 25.09 52.70 26.84 25.68 51.83 26.77 2 0 10.81 -999 ? O2 SO4 B 303 >LEU~F 87 20.87 47.38 27.43 18.93 46.59 28.01 19.90 46.99 27.72 3 0 13.95 -999 ? O2 SO4 B 303 >LEU~F 88 24.46 43.92 25.76 23.32 43.37 23.98 23.89 43.64 24.87 3 0 17.91 -999 ? O2 SO4 B 303 >GLN~F 89 28.73 45.70 28.22 27.68 46.27 26.46 28.21 45.99 27.34 2 0 17.36 -999 ? O2 SO4 B 303 >TYR~F 90 22.55 46.57 33.62 21.15 46.92 36.02 21.85 46.74 34.82 3 0 17.40 -999 ? O2 SO4 B 303 >LEU~F 91 21.62 41.72 30.61 19.65 42.56 30.26 20.64 42.14 30.44 3 0 19.37 -999 ? O2 SO4 B 303 >ARG~F 92 29.09 39.65 29.58 30.33 36.89 29.03 29.71 38.27 29.30 2 0 -27.01 -999 ? O2 SO4 B 303s >LEU~F 93 27.34 43.17 34.97 28.54 43.95 36.62 27.94 43.56 35.79 3 0 22.51 -999 ? O2 SO4 B 303 >THR~F 94 23.79 40.86 36.45 21.76 41.66 36.39 22.78 41.26 36.42 2 0 22.39 -999 ? O2 SO4 B 303 >ARG~F 95 23.04 36.54 31.97 24.87 35.09 30.00 23.95 35.82 30.99 2 0 -26.85 -999 ? O2 SO4 B 303s >GLU~F 96 29.17 37.90 34.90 30.71 39.16 34.19 29.94 38.53 34.55 2 0 26.58 -999 ? O2 SO4 B 303 >VAL~F 97 26.75 38.91 40.17 26.34 40.94 40.85 26.54 39.92 40.51 3 0 24.68 -999 ? O3 SO4 F 307 >LEU~F 98 22.73 36.37 39.46 20.63 36.64 39.88 21.68 36.51 39.67 3 0 26.05 -999 ? O3 SO4 F 307 >ALA~F 99 26.07 33.43 39.99 26.82 33.09 38.72 26.45 33.26 39.35 2 0 23.13 -999 ? O3 SO4 F 307 >ALA~F 100 28.77 34.75 42.33 29.65 36.00 42.10 29.21 35.38 42.22 2 0 20.31 -999 ? O3 SO4 F 307 >ALA~F 101 26.12 35.81 44.86 24.98 36.81 44.60 25.55 36.31 44.73 2 0 20.87 -999 ? O3 SO4 F 307 >GLU~F 102 22.81 31.57 43.44 21.59 31.10 45.11 22.20 31.33 44.28 2 0 20.58 -999 ? O3 SO4 F 307 >TRP~F 103 29.40 30.47 42.80 29.53 26.62 43.65 29.46 28.54 43.22 3 0 17.09 -999 ? O3 SO4 F 307 >PHE~F 104 29.59 35.53 48.52 32.17 36.57 48.12 30.88 36.05 48.32 3 0 15.17 -999 ? O3 SO4 F 307 >LYS~F 105 24.67 32.53 49.86 19.84 30.07 48.97 22.26 31.30 49.41 2 0 19.48 -999 ? O3 SO4 F 307 >ARG~F 106 23.17 27.36 48.60 20.29 26.35 48.29 21.73 26.86 48.44 2 0 19.12 -999 ? O3 SO4 F 307 >PHE~F 107 30.55 28.53 50.34 31.41 26.77 48.34 30.98 27.65 49.34 3 0 10.87 -999 ? O3 SO4 F 307 >ALA~F 108 27.21 31.58 54.39 26.59 32.91 54.02 26.90 32.24 54.21 2 0 12.57 -999 ? O3 SO4 F 307 >GLN~F 109 22.35 27.65 54.28 21.30 26.71 52.67 21.83 27.18 53.48 2 0 16.17 -999 ? O3 SO4 F 307 >ALA~F 110 26.72 26.45 55.66 27.43 25.69 54.55 27.07 26.07 55.10 2 0 9.83 -999 ? O3 SO4 F 307 >LEU~F 111 30.78 28.69 56.73 32.09 27.41 55.60 31.44 28.05 56.16 3 0 5.72 -999 ? O3 SO4 F 307 >ILE~F 112 27.68 32.32 58.90 28.07 33.67 58.65 27.87 32.99 58.77 3 0 10.65 -999 ? O3 SO4 F 307 >GLU.F 113 27.63 28.91 63.83 27.45 26.85 64.31 27.54 27.88 64.07 2 0 10.29 -999 ? O1 SO4 F 307