REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 08-SEP-09 3JR7 COMPND UNCHARACTERIZED EGV FAMILY PROTEIN COG1307; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RUMINOCOCCUS GNAVUS; SOURCE 3 ORGANISM_TAXID: 411470; SOURCE 4 STRAIN: ATCC 29149; SOURCE 5 GENE: RUMGNA_03254; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR R.ZHANG,C.HATZOS,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 20 8 HET MSE A 36 8 HET MSE A 89 8 HET MSE A 158 8 HET MSE A 209 8 HET MSE A 226 8 HET MSE A 233 8 HET MSE B 20 8 HET MSE B 36 8 HET MSE B 89 8 HET MSE B 158 8 HET MSE B 209 8 HET MSE B 226 8 HET MSE B 233 8 HET PG6 A 299 18 HET PO4 A 300 5 HET NA A 301 1 HET NA A 302 1 HET NA A 303 1 HET PG6 B 299 18 HET PO4 B 300 5 HET NA B 301 1 SSBOND 1 CYS A 169 CYS B 169 1555 1555 2.16 SITE 1 AC1 11 LEU A 47 THR A 80 SER A 81 LEU A 108 SITE 1 AC2 5 GLN A 130 THR A 159 PHE A 160 HOH A 529 SITE 1 AC3 1 ARG A 224 SITE 1 AC4 1 ARG A 87 SITE 1 AC5 11 LEU B 47 THR B 80 CYS B 82 LEU B 108 SITE 1 AC6 7 ASN A 204 HOH A 333 LYS B 23 CYS B 94 SITE 1 AC7 1 CYS B 77 >LYS.A 18 50.17 56.82 32.26 45.62 58.73 29.91 47.89 57.77 31.09 2 0 14.31 -999 ? O2 PO4 A 300 >ASP.A 19 48.12 53.21 34.52 47.91 51.09 34.79 48.02 52.15 34.66 2 0 6.48 -999 ? O1 PO4 A 300 >MET?A 20 45.83 52.38 30.51 44.72 55.22 27.64 45.28 53.80 29.07 2 0 13.92 -999 ? O2 PO4 A 300 >SER.A 21 47.30 48.93 30.97 48.99 47.32 31.62 48.14 48.13 31.29 2 0 8.67 -999 ? O1 PO4 A 300 >TYR^A 22 42.11 48.86 30.03 40.72 50.82 28.63 41.41 49.84 29.33 3 0 10.75 -999 ? O2 PO4 A 300 >LYS^A 23 42.40 45.13 27.39 44.98 40.45 24.27 43.69 42.79 25.83 2 0 15.83 -999 ? NA NA A 303 >VAL^A 24 38.66 44.44 26.73 37.05 45.87 27.17 37.85 45.15 26.95 3 0 14.43 -999 ? O2 PO4 A 300 >ILE^A 25 38.70 39.81 25.62 39.63 38.80 25.65 39.17 39.30 25.64 3 0 14.71 -999 ? NA NA A 303 >VAL^A 26 34.55 40.58 23.67 33.38 42.40 23.43 33.96 41.49 23.55 3 0 13.44 -999 ? C11 PG6 A 299 >ASP^A 27 32.44 36.22 22.56 30.39 36.57 23.04 31.42 36.40 22.80 2 0 7.46 -999 ? C11 PG6 A 299 >SER.A 28 32.37 38.02 18.36 32.04 35.95 17.20 32.21 36.98 17.78 2 0 8.31 -999 ? C11 PG6 A 299 >CYH.A 29 28.61 38.34 18.98 26.01 37.88 19.77 27.31 38.11 19.38 2 0 4.21 -999 ? C6 PG6 A 299 >GLY.A 30 29.27 41.74 20.47 29.60 41.49 19.76 29.44 41.61 20.11 1 0 8.76 -999 ? C6 PG6 A 299 >GLU.A 31 27.39 44.09 16.16 26.09 42.95 17.36 26.74 43.52 16.76 2 0 7.06 -999 ? O3 PG6 A 299 >PHE.A 32 34.48 45.83 18.33 35.75 44.14 20.14 35.11 44.98 19.24 3 0 15.30 -999 ? C6 PG6 A 299 >THR~A 33 31.64 50.47 16.32 31.02 51.71 17.95 31.33 51.09 17.13 2 0 16.79 -999 ? O3 PG6 A 299 >PRO~A 34 32.34 52.91 12.70 33.58 51.87 14.29 32.96 52.39 13.49 3 0 19.23 -999 ? O3 PG6 A 299 >GLU~A 35 33.87 55.99 16.71 31.91 55.15 16.45 32.89 55.57 16.58 2 0 20.23 -999 ? O3 PG6 A 299 >MET?A 36 36.00 50.90 18.93 32.40 49.60 20.73 34.20 50.25 19.83 2 0 16.22 -999 ? O3 PG6 A 299 >LYS~A 37 37.84 49.26 16.04 34.09 46.56 11.82 35.97 47.91 13.93 2 0 16.89 -999 ? C6 PG6 A 299 >ALA~A 38 40.01 52.42 15.75 39.48 53.79 15.30 39.75 53.11 15.52 2 0 24.39 -999 ? O3 PG6 A 299 >ASP~A 39 39.65 52.25 20.58 40.45 52.40 22.46 40.05 52.33 21.52 2 0 18.00 -999 ? O2 PO4 A 300 >GLY~A 40 42.88 49.32 19.98 42.28 49.41 20.50 42.58 49.36 20.24 1 0 19.73 -999 ? O1 PO4 A 300 >GLY.A 41 41.90 48.41 23.54 41.47 48.23 22.89 41.69 48.32 23.21 1 0 16.32 -999 ? O1 PO4 A 300 >PHE^A 42 37.21 47.81 22.51 36.26 49.94 24.09 36.74 48.88 23.30 3 0 17.79 -999 ? O2 PO4 A 300 >GLU^A 43 41.33 40.67 20.84 43.12 39.78 21.58 42.22 40.23 21.21 2 0 13.93 -999 ? NA NA A 303 >HIS^A 44 35.52 40.95 18.00 33.87 42.25 17.85 34.69 41.60 17.93 3 0 13.51 -999 ? C6 PG6 A 299 >VAL^A 45 37.43 36.24 20.30 38.25 35.16 22.02 37.84 35.70 21.16 3 0 9.86 -999 ? NA NA A 303 >ALA.A 46 35.60 34.54 17.43 36.28 34.38 16.04 35.94 34.46 16.74 2 0 9.10 -999 ? NA NA A 303 >LEU.A 47 31.33 32.36 17.97 30.45 33.01 19.85 30.89 32.68 18.91 3 0 -5.11 -999 ? C11 PG6 A 299s >GLY^A 48 32.22 29.42 14.91 31.58 29.78 15.29 31.90 29.60 15.10 1 0 7.27 -999 ? C12 PG6 A 299 >ILE^A 49 28.88 30.46 11.68 28.24 31.59 11.38 28.56 31.03 11.53 3 0 8.84 -999 ? C12 PG6 A 299 >GLN^A 50 29.87 24.84 12.40 29.76 25.69 14.39 29.81 25.26 13.40 2 0 6.85 -999 ? C12 PG6 A 299 >ILE^A 51 25.48 27.16 7.13 24.79 28.31 6.97 25.14 27.74 7.05 3 0 13.02 -999 ? C12 PG6 A 299 >GLU.A 52 23.74 23.06 4.32 22.93 23.73 2.48 23.34 23.40 3.40 2 0 18.56 -999 ? C12 PG6 A 299 >ASP.A 53 29.79 21.02 3.73 28.70 19.25 3.60 29.24 20.13 3.67 2 0 18.91 -999 ? C12 PG6 A 299 >THR^A 54 30.63 25.31 5.42 30.31 26.99 4.12 30.47 26.15 4.77 2 0 16.21 -999 ? C12 PG6 A 299 >GLN^A 55 32.81 23.85 9.74 34.37 22.53 10.34 33.59 23.19 10.04 2 0 10.75 -999 ? NA NA A 303 >TRP^A 56 33.14 30.78 6.18 29.48 31.26 4.87 31.31 31.02 5.52 3 0 15.19 -999 ? C12 PG6 A 299 >THR^A 57 34.80 31.84 11.85 36.80 31.67 12.69 35.80 31.75 12.27 2 0 8.42 -999 ? NA NA A 303 >ASP.A 58 31.66 34.84 14.03 30.70 36.74 14.26 31.18 35.79 14.15 2 0 9.60 -999 ? C11 PG6 A 299 >ASP.A 59 36.63 36.89 12.24 37.33 35.89 10.49 36.98 36.39 11.36 2 0 12.60 -999 ? NA NA A 303 >ASP.A 60 36.79 41.61 10.35 36.73 41.86 12.50 36.76 41.73 11.43 2 0 16.77 -999 ? C6 PG6 A 299 >SER.A 61 36.55 38.46 6.89 37.16 36.12 7.26 36.85 37.29 7.08 2 0 15.03 -999 ? NA NA A 303 >LEU.A 62 32.43 36.06 7.77 30.92 34.50 7.38 31.68 35.28 7.58 3 0 14.63 -999 ? C11 PG6 A 299 >LYS~A 63 30.68 39.47 4.91 34.53 41.66 4.86 32.60 40.57 4.89 2 0 19.37 -999 ? C6 PG6 A 299 >GLN~A 64 25.05 40.74 7.25 24.15 42.56 7.79 24.60 41.65 7.52 2 0 12.13 -999 ? O3 PG6 A 299 >GLU~A 65 25.40 39.74 0.05 25.19 41.07 -1.58 25.29 40.40 -0.76 2 0 20.89 -999 ? O3 PG6 A 299 >GLU~A 66 29.47 34.43 1.79 31.55 34.08 1.68 30.51 34.26 1.74 2 0 19.55 -999 ? C12 PG6 A 299 >LEU~A 67 26.68 35.39 6.67 26.40 34.46 8.61 26.54 34.93 7.64 3 0 12.36 -999 ? C6 PG6 A 299 >LEU~A 68 22.18 37.26 4.48 21.42 38.58 6.10 21.80 37.92 5.29 3 0 13.43 -999 ? O3 PG6 A 299 >LEU~A 69 23.67 34.62 0.03 23.15 36.14 -1.46 23.41 35.38 -0.72 3 0 19.75 -999 ? C6 PG6 A 299 >LYS~A 70 24.16 30.97 2.65 26.67 26.22 1.60 25.42 28.60 2.12 2 0 18.48 -999 ? C12 PG6 A 299 >ILE~A 71 21.10 32.08 6.38 20.97 32.66 7.62 21.03 32.37 7.00 3 0 12.87 -999 ? C6 PG6 A 299 >ALA~A 72 18.75 31.66 2.66 18.67 32.92 1.82 18.71 32.29 2.24 2 0 17.85 -999 ? O3 PG6 A 299 >GLU~A 73 21.47 29.75 -1.34 23.38 30.53 -1.69 22.42 30.14 -1.52 2 0 21.69 -999 ? C6 PG6 A 299 >SER~A 74 20.48 26.26 3.18 21.18 25.36 5.28 20.83 25.81 4.23 2 0 16.09 -999 ? C12 PG6 A 299 >THR.A 75 17.44 24.22 4.04 16.96 22.18 3.57 17.20 23.20 3.81 2 0 20.24 -999 ? C12 PG6 A 299 >SER.A 76 18.96 23.15 7.34 21.12 22.32 6.85 20.04 22.74 7.10 2 0 15.66 -999 ? C12 PG6 A 299 >CYH.A 77 19.22 25.56 10.24 18.45 26.42 12.62 18.83 25.99 11.43 2 0 11.10 -999 ? C9 PG6 A 299 >ALA.A 78 22.64 27.17 11.00 23.01 28.63 10.85 22.83 27.90 10.93 2 0 9.89 -999 ? C12 PG6 A 299 >LYS^A 79 24.60 25.89 14.07 20.17 23.20 14.76 22.38 24.54 14.41 2 0 10.15 -999 ? C12 PG6 A 299 >THR^A 80 27.15 27.85 16.08 25.79 29.54 16.39 26.47 28.69 16.24 2 0 -3.81 -999 ? C12 PG6 A 299s >SER^A 81 29.96 27.14 18.56 31.76 26.62 16.98 30.86 26.88 17.77 2 0 -5.95 -999 ? C12 PG6 A 299s >CYH.A 82 31.42 29.19 21.40 31.59 27.51 23.64 31.51 28.35 22.52 2 0 5.58 -999 ? O6 PG6 A 299 >PRO.A 83 34.50 32.26 21.79 34.44 30.05 21.56 34.47 31.15 21.67 3 0 7.59 -999 ? O6 PG6 A 299 >SER~A 84 37.40 27.43 23.21 39.56 27.36 22.23 38.48 27.40 22.72 2 0 3.95 -999 ? NA NA A 303 >PRO~A 85 37.69 26.08 27.31 38.61 27.68 26.05 38.15 26.88 26.68 3 0 8.52 -999 ? NA NA A 303 >GLU~A 86 43.06 25.43 24.97 41.21 24.41 25.39 42.14 24.92 25.18 2 0 7.35 -999 ? NA NA A 303 >ARG~A 87 41.03 30.51 19.23 37.96 30.02 19.14 39.49 30.27 19.18 2 0 -4.22 -999 ? NA NA A 303s >TYR~A 88 37.88 32.99 26.06 35.37 33.85 25.31 36.63 33.42 25.68 3 0 10.64 -999 ? NA NA A 303 >MET?A 89 43.55 31.94 27.56 46.29 28.91 28.86 44.92 30.42 28.21 2 0 12.31 -999 ? NA NA A 303 >GLU~A 90 46.35 31.00 23.34 45.97 29.85 21.56 46.16 30.42 22.45 2 0 7.34 -999 ? NA NA A 303 >SER~A 91 43.87 36.42 24.52 41.52 36.36 25.29 42.69 36.39 24.90 2 0 12.06 -999 ? NA NA A 303 >TYR~A 92 42.61 35.69 29.40 39.92 34.92 29.43 41.26 35.30 29.41 3 0 14.10 -999 ? NA NA A 303 >HIS~A 93 50.34 35.00 27.53 52.39 34.83 27.88 51.37 34.91 27.70 3 0 16.75 -999 ? NA NA A 303 >CYH.A 94 49.62 39.93 26.83 47.11 41.15 27.10 48.37 40.54 26.97 2 0 13.98 -999 ? O1 PO4 A 300 >ASP.A 95 52.08 44.06 27.38 53.88 43.21 26.69 52.98 43.63 27.03 2 0 15.95 -999 ? O1 PO4 A 300 >ALA.A 96 47.97 44.58 29.61 46.56 44.59 28.93 47.26 44.59 29.27 2 0 10.99 -999 ? O1 PO4 A 300 >GLU.A 97 47.92 45.33 35.78 48.33 47.01 36.96 48.13 46.17 36.37 2 0 3.94 -999 ? O1 PO4 A 300 >ARG^A 98 43.43 47.42 35.84 45.02 49.69 34.43 44.22 48.56 35.14 2 0 5.53 -999 ? O1 PO4 A 300 >ILE^A 99 42.36 40.56 31.14 42.92 40.64 29.75 42.64 40.60 30.45 3 0 11.62 -999 ? O1 PO4 A 300 >TYR^A 100 38.11 44.77 32.11 39.18 46.50 34.03 38.65 45.63 33.07 3 0 8.76 -999 ? O2 PO4 A 300 >VAL^A 101 36.10 39.79 29.19 37.07 37.81 28.97 36.59 38.80 29.08 3 0 15.49 -999 ? O6 PG6 A 299 >VAL^A 102 32.53 40.36 27.93 31.72 42.36 27.76 32.13 41.36 27.85 3 0 13.58 -999 ? C1 PG6 A 299 >THR^A 103 30.47 37.40 26.76 31.18 35.84 28.15 30.83 36.62 27.46 2 0 10.31 -999 ? O6 PG6 A 299 >LEU.A 104 26.97 35.15 24.57 26.44 35.04 22.50 26.71 35.10 23.54 3 0 4.69 -999 ? O5 PG6 A 299 >SER.A 105 24.57 35.40 28.25 22.41 34.72 29.08 23.49 35.06 28.67 2 0 4.97 -999 ? C1 PG6 A 299 >ALA.A 106 25.60 32.27 30.10 26.09 32.18 31.55 25.85 32.23 30.82 2 0 10.06 -999 ? C1 PG6 A 299 >GLU.A 107 20.88 31.92 31.53 20.72 30.20 32.63 20.80 31.06 32.08 2 0 9.62 -999 ? C1 PG6 A 299 >LEU.A 108 22.03 32.57 25.10 20.14 33.67 25.23 21.08 33.12 25.16 3 0 -4.39 -999 ? C8 PG6 A 299s >SER.A 109 25.90 30.05 25.05 27.80 31.05 23.85 26.85 30.55 24.45 2 0 -3.22 -999 ? O6 PG6 A 299s >GLY~A 110 28.92 28.25 26.54 28.95 28.95 26.11 28.93 28.60 26.32 1 0 5.90 -999 ? O6 PG6 A 299 >SER~A 111 31.02 31.39 25.78 31.68 33.49 24.70 31.35 32.44 25.24 2 0 7.05 -999 ? O6 PG6 A 299 >TYR~A 112 29.96 33.20 31.71 30.63 33.84 34.36 30.29 33.52 33.03 3 0 12.99 -999 ? O6 PG6 A 299 >ASN~A 113 31.05 27.94 30.83 29.43 27.97 32.20 30.24 27.95 31.51 2 0 11.46 -999 ? O6 PG6 A 299 >SER~A 114 34.68 28.91 28.31 35.61 28.74 26.16 35.14 28.83 27.23 2 0 9.28 -999 ? NA NA A 303 >ALA~A 115 36.07 32.34 29.20 35.28 33.65 29.10 35.68 32.99 29.15 2 0 12.18 -999 ? O6 PG6 A 299 >VAL~A 116 36.05 31.33 32.91 34.53 31.37 34.55 35.29 31.35 33.73 3 0 15.19 -999 ? O6 PG6 A 299 >LEU~A 117 37.22 26.88 31.39 37.37 24.81 31.81 37.30 25.84 31.60 3 0 13.52 -999 ? NA NA A 303 >GLY~A 118 40.32 29.99 30.08 40.13 30.06 30.88 40.22 30.02 30.48 1 0 12.17 -999 ? NA NA A 303 >LYS~A 119 41.13 32.03 33.18 39.57 35.88 37.91 40.35 33.96 35.55 2 0 12.51 -999 ? O3 PO4 A 300 >ASN~A 120 40.67 27.74 35.49 39.07 28.47 36.69 39.87 28.11 36.09 2 0 18.41 -999 ? NA NA A 303 >LEU~A 121 43.68 27.20 31.04 42.75 25.33 30.45 43.22 26.27 30.74 3 0 12.69 -999 ? NA NA A 303 >TYR~A 122 46.24 33.43 32.29 48.30 35.28 32.32 47.27 34.36 32.30 3 0 15.03 -999 ? O1 PO4 A 300 >GLU~A 123 44.95 32.55 36.95 43.77 33.37 38.48 44.36 32.96 37.71 2 0 14.02 -999 ? O3 PO4 A 300 >GLU~A 124 45.98 25.66 36.25 44.67 24.24 35.44 45.33 24.95 35.85 2 0 17.74 -999 ? NA NA A 303 >GLU~A 125 48.94 27.16 31.20 49.90 25.23 31.21 49.42 26.19 31.20 2 0 16.09 -999 ? NA NA A 303 >TYR~A 126 50.90 32.28 31.56 51.03 31.39 28.94 50.97 31.83 30.25 3 0 16.84 -999 ? NA NA A 303 >GLY~A 127 50.12 32.59 37.59 49.66 32.77 36.95 49.89 32.68 37.27 1 0 15.71 -999 ? O1 PO4 A 300 >GLU.A 128 47.57 34.69 41.51 47.60 35.44 43.54 47.59 35.07 42.52 2 0 12.38 -999 ? O3 PO4 A 300 >LYS.A 129 46.47 38.07 36.79 47.62 40.08 30.87 47.05 39.07 33.83 2 0 11.54 -999 ? O1 PO4 A 300 >GLN^A 130 44.24 42.35 38.88 44.93 44.36 39.15 44.59 43.35 39.02 2 0 -3.11 -999 ? O1 PO4 A 300s >ILE^A 131 41.54 37.55 34.18 42.09 36.69 33.21 41.82 37.12 33.69 3 0 12.32 -999 ? O1 PO4 A 300 >HIS^A 132 35.48 40.36 36.39 33.62 39.89 37.22 34.55 40.13 36.81 3 0 12.55 -999 ? O3 PO4 A 300 >VAL^A 133 34.75 37.66 32.95 34.90 35.71 32.00 34.83 36.69 32.48 3 0 15.51 -999 ? O6 PG6 A 299 >PHE^A 134 32.15 42.05 33.00 33.76 43.86 34.37 32.96 42.96 33.68 3 0 13.31 -999 ? O2 PO4 A 300 >ASN^A 135 27.71 36.52 32.83 25.82 35.76 32.22 26.76 36.14 32.53 2 0 8.87 -999 ? C1 PG6 A 299 >SER.A 136 26.44 40.09 29.85 25.92 39.35 27.58 26.18 39.72 28.71 2 0 7.07 -999 ? C1 PG6 A 299 >ARG.A 137 23.16 38.80 34.28 25.92 38.21 35.77 24.54 38.50 35.03 2 0 -11.35 -999 ? C1 PG6 A 299s >SER.A 138 22.51 39.65 26.88 22.17 41.97 25.91 22.34 40.81 26.39 2 0 4.72 -999 ? O1 PG6 A 299 >ALA.A 139 23.87 39.45 23.30 22.92 38.54 22.51 23.39 39.00 22.90 2 0 3.71 -999 ? C7 PG6 A 299 >SER~A 140 24.96 41.66 20.42 23.55 42.83 18.72 24.25 42.25 19.57 2 0 5.23 -999 ? O3 PG6 A 299 >VAL~A 141 24.95 45.35 21.36 23.72 46.53 19.94 24.34 45.94 20.65 3 0 8.59 -999 ? O3 PG6 A 299 >GLY~A 142 24.31 44.46 25.03 24.99 44.43 24.49 24.65 44.44 24.76 1 0 8.00 -999 ? O1 PG6 A 299 >GLU~A 143 27.82 40.72 24.57 28.41 39.13 23.31 28.11 39.92 23.94 2 0 7.92 -999 ? O4 PG6 A 299 >THR~A 144 29.04 46.31 23.03 28.64 46.90 21.00 28.84 46.60 22.01 2 0 11.77 -999 ? O3 PG6 A 299 >LEU~A 145 26.07 48.81 25.92 24.77 50.30 25.03 25.42 49.56 25.48 3 0 12.79 -999 ? O1 PG6 A 299 >ILE~A 146 29.01 45.19 28.82 28.54 44.10 29.59 28.78 44.65 29.20 3 0 12.14 -999 ? O1 PG6 A 299 >ALA~A 147 32.62 47.00 26.69 32.95 46.51 25.26 32.79 46.75 25.97 2 0 15.75 -999 ? C6 PG6 A 299 >LEU~A 148 30.86 51.47 25.61 30.98 52.07 23.47 30.92 51.77 24.54 3 0 17.74 -999 ? C3 PG6 A 299 >LYS~A 149 31.24 50.98 30.08 27.94 54.06 32.46 29.59 52.52 31.27 2 0 17.83 -999 ? O2 PO4 A 300 >VAL~A 150 34.52 49.21 30.96 35.40 47.20 30.82 34.96 48.20 30.89 3 0 12.22 -999 ? O2 PO4 A 300 >GLN~A 151 37.06 53.21 26.77 36.64 53.43 24.67 36.85 53.32 25.72 2 0 17.22 -999 ? O2 PO4 A 300 >GLN~A 152 32.33 56.10 31.19 30.22 56.13 31.57 31.27 56.12 31.38 2 0 17.14 -999 ? O2 PO4 A 300 >CYH~A 153 35.26 53.38 34.03 33.08 51.91 34.81 34.17 52.65 34.42 2 0 11.80 -999 ? O2 PO4 A 300 >GLU~A 154 39.71 50.58 32.39 41.42 50.25 33.64 40.56 50.41 33.01 2 0 6.66 -999 ? O2 PO4 A 300 >LYS~A 155 38.94 56.52 31.71 37.57 60.84 27.26 38.25 58.68 29.49 2 0 18.38 -999 ? O2 PO4 A 300 >ALA~A 156 37.49 57.76 35.03 36.11 57.48 35.57 36.80 57.62 35.30 2 0 12.09 -999 ? O2 PO4 A 300 >GLY.A 157 40.57 56.25 36.80 39.86 55.92 36.86 40.21 56.08 36.83 1 0 8.56 -999 ? O2 PO4 A 300 >MET?A 158 38.84 53.42 38.69 34.70 52.84 38.26 36.77 53.13 38.48 2 0 9.63 -999 ? O2 PO4 A 300 >THR~A 159 40.80 50.58 40.24 40.48 50.60 42.35 40.64 50.59 41.29 2 0 -4.18 -999 ? O2 PO4 A 300s >PHE~A 160 40.90 44.65 38.16 40.06 42.19 37.12 40.48 43.42 37.64 3 0 -6.31 -999 ? O3 PO4 A 300s >GLU~A 161 39.08 44.56 42.92 38.19 42.65 42.69 38.63 43.61 42.80 2 0 7.31 -999 ? O3 PO4 A 300 >GLU~A 162 36.59 51.19 42.75 37.84 52.88 43.11 37.22 52.04 42.93 2 0 7.57 -999 ? O2 PO4 A 300 >VAL~A 163 35.57 48.82 37.29 36.85 49.05 35.48 36.21 48.93 36.39 3 0 7.85 -999 ? O2 PO4 A 300 >VAL~A 164 34.26 45.27 38.03 35.14 43.29 38.48 34.70 44.28 38.26 3 0 9.77 -999 ? O2 PO4 A 300 >GLU~A 165 30.70 47.70 42.63 31.05 48.48 44.60 30.88 48.09 43.61 2 0 13.10 -999 ? O2 PO4 A 300 >SER~A 166 30.56 49.50 38.28 31.89 51.38 38.95 31.23 50.44 38.62 2 0 11.71 -999 ? O2 PO4 A 300 >VAL~A 167 30.20 47.29 35.25 31.53 46.84 33.60 30.87 47.07 34.42 3 0 13.63 -999 ? O2 PO4 A 300 >GLU~A 168 29.94 42.59 37.82 29.28 40.89 36.63 29.61 41.74 37.23 2 0 14.58 -999 ? C1 PG6 A 299 >CSS~A 169 25.95 47.26 38.28 24.90 49.74 39.19 25.42 48.50 38.73 2 0 18.36 -999 ? C1 PG6 A 299 >TYR~A 170 26.08 49.19 32.35 24.94 49.49 29.82 25.51 49.33 31.09 3 0 13.82 -999 ? O1 PG6 A 299 >ILE~A 171 25.70 43.66 33.81 26.52 42.57 33.31 26.11 43.12 33.56 3 0 11.24 -999 ? C1 PG6 A 299 >GLU~A 172 21.11 44.67 38.73 20.11 46.46 39.27 20.61 45.56 39.00 2 0 15.42 -999 ? C1 PG6 A 299 >GLU~A 173 21.54 49.76 36.47 22.86 51.45 36.72 22.20 50.60 36.59 2 0 17.50 -999 ? C1 PG6 A 299 >GLN~A 174 22.17 46.52 29.16 23.95 45.61 28.38 23.06 46.06 28.77 2 0 9.13 -999 ? O1 PG6 A 299 >HIS^A 175 16.00 46.13 31.24 15.73 46.47 33.29 15.86 46.30 32.27 3 0 10.77 -999 ? O1 PG6 A 299 >THR^A 176 17.57 43.96 25.97 19.22 42.70 25.26 18.40 43.33 25.61 2 0 4.20 -999 ? O1 PG6 A 299 >TYR^A 177 13.68 45.66 25.00 13.43 46.66 27.56 13.55 46.16 26.28 3 0 9.40 -999 ? O1 PG6 A 299 >PHE^A 178 15.14 40.13 20.25 15.02 37.52 21.25 15.08 38.83 20.75 3 0 -4.00 -999 ? C4 PG6 A 299s >VAL^A 179 11.83 41.94 17.17 9.96 43.10 16.90 10.90 42.52 17.03 3 0 9.51 -999 ? C4 PG6 A 299 >LEU.A 180 13.34 38.21 14.72 15.19 38.14 15.85 14.27 38.17 15.29 3 0 6.41 -999 ? C5 PG6 A 299 >GLU.A 181 11.60 40.34 9.34 9.63 41.20 9.02 10.61 40.77 9.18 2 0 14.36 -999 ? C5 PG6 A 299 >ASN.A 182 13.24 34.62 10.45 13.60 32.53 10.20 13.42 33.58 10.32 2 0 12.02 -999 ? C5 PG6 A 299 >LEU~A 183 11.49 33.40 16.16 10.97 34.92 17.58 11.23 34.16 16.87 3 0 9.43 -999 ? C5 PG6 A 299 >ASP~A 184 13.01 29.34 12.39 10.95 29.46 11.80 11.98 29.40 12.10 2 0 14.19 -999 ? C5 PG6 A 299 >THR~A 185 17.08 29.77 14.32 18.69 30.43 13.05 17.88 30.10 13.68 2 0 9.06 -999 ? C9 PG6 A 299 >LEU~A 186 16.10 32.05 18.57 17.29 33.85 19.19 16.69 32.95 18.88 3 0 5.94 -999 ? C5 PG6 A 299 >ARG~A 187 10.92 26.99 19.21 9.22 28.62 21.24 10.07 27.80 20.23 2 0 13.67 -999 ? O2 PG6 A 299 >LYS~A 188 15.44 25.33 16.62 10.82 27.29 14.48 13.13 26.31 15.55 2 0 14.53 -999 ? C9 PG6 A 299 >ASN~A 189 19.92 26.75 17.98 20.63 26.36 16.03 20.27 26.55 17.00 2 0 7.75 -999 ? C10 PG6 A 299 >GLY.A 190 17.04 25.61 21.85 17.28 26.35 21.58 17.16 25.98 21.71 1 0 9.00 -999 ? C9 PG6 A 299 >ARG.A 191 20.23 28.82 21.81 22.93 27.40 21.45 21.58 28.11 21.63 2 0 -4.11 -999 ? C10 PG6 A 299s >LEU.A 192 12.81 30.21 21.97 13.00 32.03 20.84 12.90 31.12 21.40 3 0 9.32 -999 ? O2 PG6 A 299 >THR.A 193 12.73 27.17 25.69 14.49 26.05 26.16 13.61 26.61 25.92 2 0 11.75 -999 ? C9 PG6 A 299 >GLY.A 194 9.66 27.59 27.84 9.66 27.72 27.01 9.66 27.66 27.43 1 0 13.82 -999 ? C1 PG6 A 299 >ILE.A 195 8.98 31.35 24.70 9.42 32.70 24.37 9.20 32.03 24.54 3 0 11.59 -999 ? C1 PG6 A 299 >LYS.A 196 5.11 28.92 23.92 3.57 26.57 29.22 4.34 27.75 26.57 2 0 18.50 -999 ? NA NA A 301 >SER.A 197 4.37 29.25 20.23 5.05 28.38 18.09 4.71 28.81 19.16 2 0 13.63 -999 ? NA NA A 301 >ALA.A 200 0.11 29.92 15.30 0.50 28.91 14.23 0.30 29.42 14.76 2 0 11.23 -999 ? NA NA A 301 >GLY.A 201 -2.43 32.79 15.11 -1.74 32.69 14.65 -2.09 32.74 14.88 1 0 6.60 -999 ? NA NA A 301 >ALA.A 202 -2.28 35.63 12.54 -2.54 37.10 12.87 -2.41 36.37 12.71 2 0 4.99 -999 ? NA NA A 301 >LEU.A 203 0.34 34.53 8.55 0.53 32.42 7.91 0.43 33.48 8.23 3 0 11.39 -999 ? NA NA A 301 >ASN.A 204 1.31 39.82 9.64 -0.64 40.50 10.22 0.34 40.16 9.93 2 0 -7.96 -999 ? NA NA A 301s >ILE^A 205 1.46 37.40 15.21 1.10 38.23 16.59 1.28 37.81 15.90 3 0 5.25 -999 ? NA NA A 301 >LYS^A 206 5.45 39.70 15.46 5.81 39.74 10.37 5.63 39.72 12.92 2 0 11.60 -999 ? NA NA A 302 >PRO^A 207 6.69 36.61 18.35 6.35 38.83 18.35 6.52 37.72 18.35 3 0 10.27 -999 ? NA NA A 301 >ILE^A 208 7.83 42.90 21.53 7.45 43.48 21.04 7.64 43.19 21.28 3 0 10.37 -999 ? NA NA A 302 >MET?A 209 11.03 39.61 22.75 9.84 36.56 21.81 10.43 38.09 22.28 2 0 9.30 -999 ? O2 PG6 A 299 >GLY^A 210 13.42 40.55 25.52 13.35 39.74 25.54 13.39 40.14 25.53 1 0 5.91 -999 ? O1 PG6 A 299 >SER^A 211 15.92 39.51 28.17 16.89 41.62 28.92 16.40 40.57 28.55 2 0 5.06 -999 ? O1 PG6 A 299 >THR.A 212 15.05 38.40 31.65 14.63 36.23 31.63 14.84 37.32 31.64 2 0 6.82 -999 ? C1 PG6 A 299 >PRO.A 213 15.25 40.32 35.57 16.70 39.35 34.08 15.97 39.84 34.83 3 0 9.01 -999 ? C1 PG6 A 299 >GLN.A 214 17.05 34.77 35.78 15.21 35.29 34.88 16.13 35.03 35.33 2 0 9.37 -999 ? C1 PG6 A 299 >GLY.A 215 19.83 36.33 30.72 19.18 35.90 30.94 19.50 36.11 30.83 1 0 -4.28 -999 ? C1 PG6 A 299s >THR.A 216 17.13 34.11 29.23 16.20 32.87 30.79 16.67 33.49 30.01 2 0 6.91 -999 ? C1 PG6 A 299 >ILE^A 217 14.89 34.76 25.02 15.32 34.97 23.68 15.10 34.86 24.35 3 0 5.15 -999 ? C2 PG6 A 299 >CYH^A 218 11.01 35.95 27.14 10.95 38.23 28.87 10.98 37.09 28.01 2 0 8.49 -999 ? C1 PG6 A 299 >GLN^A 219 6.13 37.32 23.66 4.94 36.10 22.44 5.53 36.71 23.05 2 0 10.32 -999 ? NA NA A 301 >LYS^A 220 7.15 40.90 26.31 9.82 42.61 30.20 8.49 41.76 28.26 2 0 11.07 -999 ? O1 PG6 A 299 >GLU^A 221 3.61 43.96 24.60 1.49 43.86 24.24 2.55 43.91 24.42 2 0 7.59 -999 ? NA NA A 302 >LYS^A 222 3.14 41.03 20.28 -1.31 36.69 21.15 0.92 38.86 20.71 2 0 4.90 -999 ? NA NA A 301 >ALA^A 223 1.52 42.88 17.43 2.17 44.25 17.35 1.85 43.56 17.39 2 0 4.09 -999 ? NA NA A 302 >ARG^A 224 -3.30 41.00 13.49 -5.90 39.39 13.74 -4.60 40.20 13.62 2 0 -4.34 -999 ? NA NA A 301s >GLY~A 225 2.87 43.48 11.47 3.01 43.46 12.26 2.94 43.47 11.87 1 0 7.78 -999 ? NA NA A 302 >MET?A 226 6.28 45.01 11.95 9.37 44.46 12.69 7.83 44.74 12.32 2 0 12.25 -999 ? NA NA A 302 >LYS~A 227 5.12 48.63 12.10 1.20 51.49 11.83 3.16 50.06 11.96 2 0 9.38 -999 ? NA NA A 302 >LYS~A 228 2.91 48.09 15.13 -3.26 48.28 14.79 -0.17 48.18 14.96 2 0 4.70 -999 ? NA NA A 302 >ALA~A 229 5.52 45.73 16.72 6.08 44.43 16.12 5.80 45.08 16.42 2 0 8.09 -999 ? NA NA A 302 >LEU~A 230 8.89 49.01 15.34 10.42 47.97 14.19 9.65 48.49 14.77 3 0 12.46 -999 ? NA NA A 302 >VAL~A 231 5.93 50.86 18.39 4.23 52.18 17.79 5.08 51.52 18.09 3 0 9.78 -999 ? NA NA A 302 >LYS~A 232 5.12 48.27 21.05 -0.16 44.77 20.91 2.48 46.52 20.98 2 0 3.83 -999 ? NA NA A 302 >MET?A 233 8.88 47.52 21.40 12.51 45.98 19.83 10.69 46.75 20.62 2 0 9.61 -999 ? C4 PG6 A 299 >ALA~A 234 9.55 51.28 21.88 9.21 52.42 20.86 9.38 51.85 21.37 2 0 13.95 -999 ? NA NA A 302 >ASP~A 235 5.38 51.07 24.43 4.33 52.42 23.18 4.85 51.75 23.80 2 0 11.44 -999 ? NA NA A 302 >CYH~A 236 8.39 48.34 26.34 7.19 46.01 25.47 7.79 47.17 25.91 2 0 12.16 -999 ? NA NA A 302 >VAL~A 237 11.84 49.91 26.36 13.42 50.11 24.90 12.63 50.01 25.63 3 0 13.08 -999 ? C3 PG6 A 299 >ALA~A 238 10.36 53.16 27.61 9.43 54.09 26.80 9.89 53.62 27.20 2 0 17.41 -999 ? NA NA A 302 >ALA~A 239 8.37 51.43 30.41 7.32 50.34 30.21 7.84 50.89 30.31 2 0 16.69 -999 ? NA NA A 302 >ASP~A 240 12.15 48.58 31.30 10.82 46.95 31.18 11.48 47.76 31.24 2 0 13.03 -999 ? O1 PG6 A 299 >VAL~A 241 14.17 52.52 31.36 14.91 54.05 29.92 14.54 53.28 30.64 3 0 16.25 -999 ? O1 PG6 A 299 >VAL.A 242 15.35 54.57 34.35 15.07 53.16 36.03 15.21 53.86 35.19 3 0 18.53 -999 ? O1 PG6 A 299 >ASN~A 243 18.89 56.94 35.53 18.11 57.00 37.57 18.50 56.97 36.55 2 0 22.09 -999 ? O1 PG6 A 299 >ALA~A 244 18.01 57.33 30.62 16.79 57.39 29.70 17.40 57.36 30.16 2 0 19.46 -999 ? O1 PG6 A 299 >GLY~A 245 19.99 60.56 30.59 20.22 59.83 30.88 20.11 60.19 30.73 1 0 22.65 -999 ? O1 PG6 A 299 >ASP~A 246 22.93 57.99 33.48 22.43 59.37 35.01 22.68 58.68 34.24 2 0 23.18 -999 ? O1 PG6 A 299 >LYS.A 247 22.74 55.96 29.37 19.60 52.62 33.62 21.17 54.29 31.50 2 0 16.29 -999 ? O1 PG6 A 299 >ILE^A 248 25.24 54.85 25.46 26.54 55.24 24.76 25.89 55.05 25.11 3 0 17.79 -999 ? C3 PG6 A 299 >LEU^A 249 19.80 54.09 23.43 18.05 53.26 22.50 18.93 53.67 22.96 3 0 14.83 -999 ? C3 PG6 A 299 >ALA^A 250 22.29 50.92 21.13 23.47 49.98 21.54 22.88 50.45 21.33 2 0 11.91 -999 ? C4 PG6 A 299 >ILE^A 251 19.56 50.42 17.38 18.40 51.05 17.07 18.98 50.73 17.22 3 0 12.18 -999 ? C4 PG6 A 299 >ALA^A 252 21.71 46.59 16.01 22.46 45.38 16.58 22.09 45.99 16.29 2 0 7.54 -999 ? O3 PG6 A 299 >HIS^A 253 20.39 47.48 11.02 21.85 48.36 9.80 21.12 47.92 10.41 3 0 12.69 -999 ? O3 PG6 A 299 >CYH.A 254 20.36 42.87 10.29 20.67 40.22 9.52 20.52 41.55 9.91 2 0 9.37 -999 ? O3 PG6 A 299 >ASN.A 255 20.01 43.06 5.91 19.76 43.39 3.80 19.89 43.23 4.86 2 0 15.77 -999 ? O3 PG6 A 299 >CYH~A 256 17.44 46.92 7.67 16.51 45.51 9.95 16.98 46.21 8.81 2 0 12.03 -999 ? C5 PG6 A 299 >GLU~A 257 20.89 51.96 8.28 22.24 53.14 7.18 21.57 52.55 7.73 2 0 18.82 -999 ? O3 PG6 A 299 >GLU~A 258 15.87 53.46 5.45 16.45 55.40 6.25 16.16 54.43 5.85 2 0 21.62 -999 ? O3 PG6 A 299 >ARG~A 259 12.79 46.63 11.00 11.64 44.89 8.71 12.22 45.76 9.85 2 0 14.58 -999 ? C5 PG6 A 299 >ALA~A 260 16.85 50.87 12.72 18.35 50.57 12.53 17.60 50.72 12.63 2 0 13.97 -999 ? O3 PG6 A 299 >LYS~A 261 16.47 54.60 12.13 20.99 56.34 10.00 18.73 55.47 11.06 2 0 20.02 -999 ? O3 PG6 A 299 >GLU~A 262 10.27 53.67 12.28 9.44 55.67 12.26 9.86 54.67 12.27 2 0 16.63 -999 ? NA NA A 302 >VAL~A 263 13.21 52.62 15.99 13.55 50.56 16.62 13.38 51.59 16.31 3 0 14.42 -999 ? C4 PG6 A 299 >GLN~A 264 17.94 56.56 16.92 19.65 56.90 15.74 18.80 56.73 16.33 2 0 18.53 -999 ? C4 PG6 A 299 >ARG~A 265 10.96 59.52 13.24 8.10 58.76 14.05 9.53 59.14 13.64 2 0 17.60 -999 ? NA NA A 302 >LEU~A 266 9.74 54.81 17.91 8.23 54.16 16.50 8.99 54.48 17.21 3 0 14.64 -999 ? NA NA A 302 >LEU~A 267 13.85 55.00 21.25 13.90 52.80 21.50 13.88 53.90 21.38 3 0 15.84 -999 ? C4 PG6 A 299 >LYS~A 268 13.60 59.46 21.06 16.16 64.28 19.65 14.88 61.87 20.35 2 0 25.49 -999 ? C4 PG6 A 299 >GLU~A 269 8.92 60.34 18.83 7.26 59.59 17.71 8.09 59.96 18.27 2 0 17.49 -999 ? NA NA A 302 >ARG~A 270 8.31 55.24 22.94 6.27 55.76 20.78 7.29 55.50 21.86 2 0 14.14 -999 ? NA NA A 302 >PHE~A 271 13.57 56.94 26.71 14.44 54.60 25.44 14.01 55.77 26.07 3 0 17.89 -999 ? C3 PG6 A 299 >ALA.A 272 16.07 61.28 26.29 16.15 62.75 26.87 16.11 62.01 26.58 2 0 24.38 -999 ? C3 PG6 A 299 >VAL.A 273 19.36 59.35 26.34 19.05 57.81 24.87 19.21 58.58 25.60 3 0 19.92 -999 ? C3 PG6 A 299 >LYS.A 274 22.93 60.52 26.61 27.28 57.99 29.39 25.11 59.25 28.00 2 0 21.23 -999 ? O2 PO4 A 300 >SER^A 275 23.50 59.33 23.08 25.76 58.43 23.42 24.63 58.88 23.25 2 0 20.77 -999 ? C3 PG6 A 299 >SER^A 276 22.70 56.46 20.77 20.81 57.18 19.40 21.75 56.82 20.08 2 0 18.32 -999 ? C4 PG6 A 299 >PHE^A 277 26.00 53.21 19.05 26.72 51.08 20.73 26.36 52.15 19.89 3 0 14.92 -999 ? O3 PG6 A 299 >ILE^A 278 22.31 52.49 14.15 21.04 52.62 13.45 21.67 52.56 13.80 3 0 15.09 -999 ? O3 PG6 A 299 >VAL^A 279 25.35 49.03 14.10 26.35 48.48 15.94 25.85 48.76 15.02 3 0 12.12 -999 ? O3 PG6 A 299 >ASP^A 280 25.99 46.03 10.37 25.48 47.54 8.99 25.73 46.79 9.68 2 0 14.14 -999 ? O3 PG6 A 299 >THR.A 281 24.76 42.82 13.28 22.81 42.05 12.85 23.79 42.44 13.07 2 0 7.18 -999 ? O3 PG6 A 299 >SER~A 282 27.87 40.61 13.81 27.48 39.42 15.89 27.67 40.02 14.85 2 0 6.68 -999 ? C6 PG6 A 299 >GLY~A 283 28.07 37.08 12.31 27.74 37.35 13.02 27.91 37.22 12.67 1 0 8.98 -999 ? C6 PG6 A 299 >ILE~A 284 27.16 35.20 16.75 27.13 33.72 16.95 27.15 34.46 16.85 3 0 5.20 -999 ? C11 PG6 A 299 >SER~A 285 23.94 38.20 15.70 24.79 39.90 17.29 24.37 39.05 16.50 2 0 4.24 -999 ? C6 PG6 A 299 >THR~A 286 23.04 37.77 12.01 23.87 38.38 10.17 23.45 38.08 11.09 2 0 9.00 -999 ? O3 PG6 A 299 >VAL~A 287 22.67 34.01 12.38 24.02 32.28 12.50 23.34 33.15 12.44 3 0 7.75 -999 ? C6 PG6 A 299 >TYR~A 288 21.28 32.87 17.00 22.46 30.36 17.37 21.87 31.62 17.18 3 0 3.88 -999 ? C9 PG6 A 299 >ALA~A 289 18.47 37.64 14.38 19.12 39.02 14.47 18.80 38.33 14.43 2 0 4.65 -999 ? O3 PG6 A 299 >ASN~A 290 16.90 35.83 10.63 17.54 33.81 10.80 17.22 34.82 10.71 2 0 9.53 -999 ? C5 PG6 A 299 >ASP.A 291 17.03 38.63 6.41 16.98 40.12 4.91 17.01 39.38 5.66 2 0 14.45 -999 ? O3 PG6 A 299 >GLY.A 292 15.27 42.05 9.01 15.74 41.72 9.54 15.50 41.88 9.27 1 0 11.53 -999 ? C5 PG6 A 299 >GLY.A 293 15.89 41.74 12.77 16.21 42.33 12.34 16.05 42.04 12.55 1 0 8.04 -999 ? C5 PG6 A 299 >ILE^A 294 15.10 45.66 15.12 15.79 46.99 14.67 15.44 46.32 14.90 3 0 9.86 -999 ? C4 PG6 A 299 >ILE^A 295 19.11 43.65 18.80 19.87 42.59 19.00 19.49 43.12 18.90 3 0 -4.42 -999 ? C4 PG6 A 299s >VAL^A 296 17.65 47.34 21.17 16.17 48.95 20.90 16.91 48.14 21.04 3 0 9.45 -999 ? C4 PG6 A 299 >VAL^A 297 19.58 47.78 24.42 21.10 46.28 24.97 20.34 47.03 24.70 3 0 8.50 -999 ? C3 PG6 A 299 >VAL^A 298 19.74 50.55 27.03 18.30 52.19 27.27 19.02 51.37 27.15 3 0 12.96 -999 ? O1 PG6 A 299 >LYS.B 18 14.41 72.84 57.36 11.45 72.46 54.70 12.93 72.65 56.03 2 0 9.97 -999 ? O4 PO4 B 300 >ASP.B 19 11.26 69.25 56.50 9.71 69.92 57.77 10.48 69.58 57.13 2 0 6.13 -999 ? O4 PO4 B 300 >MET?B 20 14.84 66.46 56.52 15.50 63.56 59.66 15.17 65.01 58.09 2 0 5.25 -999 ? O4 PO4 B 300 >SER.B 21 15.42 65.72 52.89 17.84 65.68 52.72 16.63 65.70 52.81 2 0 10.33 -999 ? O1 PO4 B 300 >TYR^B 22 17.29 60.99 52.98 19.83 60.54 54.01 18.56 60.77 53.49 3 0 10.47 -999 ? O1 PO4 B 300 >LYS^B 23 14.23 59.27 55.96 10.31 60.21 60.45 12.27 59.74 58.20 2 0 -2.69 -999 ? O3 PO4 B 300s >VAL^B 24 15.29 55.58 55.82 17.19 54.80 55.08 16.24 55.19 55.45 3 0 10.82 -999 ? O1 PO4 B 300 >ILE^B 25 11.22 53.24 57.06 10.53 53.86 58.13 10.88 53.55 57.59 3 0 9.92 -999 ? O1 PO4 B 300 >VAL^B 26 14.17 49.87 58.46 16.40 49.76 58.48 15.29 49.81 58.47 3 0 13.55 -999 ? C2 PG6 B 299 >ASP^B 27 11.46 45.80 59.29 12.68 44.22 58.54 12.07 45.01 58.92 2 0 7.52 -999 ? C2 PG6 B 299 >SER.B 28 13.41 46.04 63.40 11.86 44.57 64.57 12.63 45.30 63.99 2 0 8.17 -999 ? C2 PG6 B 299 >CYH.B 29 15.49 43.05 62.25 16.35 40.66 61.14 15.92 41.85 61.69 2 0 4.26 -999 ? C7 PG6 B 299 >GLY.B 30 17.99 45.55 60.84 17.68 45.62 61.59 17.84 45.59 61.22 1 0 8.92 -999 ? C7 PG6 B 299 >GLU.B 31 21.15 44.56 64.78 20.89 42.95 63.46 21.02 43.76 64.12 2 0 7.27 -999 ? O4 PG6 B 299 >PHE.B 32 19.28 51.63 63.69 17.05 52.28 62.09 18.17 51.95 62.89 3 0 13.56 -999 ? O3 PO4 B 300 >THR~B 33 24.94 51.35 65.00 26.07 51.65 63.17 25.51 51.50 64.08 2 0 17.01 -999 ? O4 PG6 B 299 >PRO~B 34 27.01 52.73 68.64 25.44 53.49 67.22 26.23 53.11 67.93 3 0 19.44 -999 ? O4 PG6 B 299 >GLU~B 35 28.44 56.67 64.50 29.32 54.74 65.15 28.88 55.70 64.82 2 0 21.25 -999 ? O3 PO4 B 300 >MET?B 36 22.60 55.53 63.15 23.30 52.09 60.77 22.95 53.81 61.96 2 0 16.40 -999 ? C7 PG6 B 299 >LYS~B 37 20.65 55.57 66.43 20.44 50.45 67.99 20.54 53.01 67.21 2 0 15.55 -999 ? C7 PG6 B 299 >ALA~B 38 21.74 59.20 66.97 23.19 59.61 67.41 22.47 59.40 67.19 2 0 14.82 -999 ? O3 PO4 B 300 >ASP.B 39 21.40 59.60 62.25 21.14 60.62 60.42 21.27 60.11 61.34 2 0 11.36 -999 ? O4 PO4 B 300 >GLY.B 40 16.89 60.87 62.98 17.43 60.76 62.35 17.16 60.82 62.67 1 0 7.33 -999 ? O3 PO4 B 300 >GLY.B 41 17.33 59.95 59.32 17.28 59.47 59.95 17.30 59.71 59.63 1 0 7.93 -999 ? O1 PO4 B 300 >PHE^B 42 19.44 55.73 59.86 21.54 56.11 58.07 20.49 55.92 58.96 3 0 12.72 -999 ? O1 PO4 B 300 >GLU^B 43 11.56 55.97 62.54 10.10 57.42 61.96 10.83 56.69 62.25 2 0 5.23 -999 ? O3 PO4 B 300 >HIS^B 44 14.47 50.22 64.10 16.36 49.32 63.96 15.41 49.77 64.03 3 0 13.61 -999 ? C7 PG6 B 299 >VAL^B 45 9.27 49.81 62.28 7.73 50.12 60.75 8.50 49.97 61.51 3 0 12.16 -999 ? C1 PG6 B 299 >ALA.B 46 8.83 47.03 64.84 8.42 47.31 66.26 8.62 47.17 65.55 2 0 11.25 -999 ? C2 PG6 B 299 >LEU.B 47 9.04 42.32 63.74 9.82 42.21 61.67 9.43 42.27 62.71 3 0 -5.07 -999 ? C2 PG6 B 299s >GLY^B 48 6.40 41.36 67.11 6.97 40.99 66.61 6.69 41.17 66.86 1 0 7.68 -999 ? O1 PG6 B 299 >ILE^B 49 9.26 38.71 69.72 10.70 38.60 69.80 9.98 38.65 69.76 3 0 9.04 -999 ? C2 PG6 B 299 >GLN^B 50 3.49 34.59 71.06 2.35 35.81 72.39 2.92 35.20 71.72 2 0 12.55 -999 ? NA NA B 301 >ILE^B 51 8.72 33.51 73.77 10.14 33.36 73.79 9.43 33.43 73.78 3 0 10.19 -999 ? NA NA B 301 >GLU.B 52 5.57 29.08 76.43 7.14 28.21 77.53 6.36 28.64 76.98 2 0 8.81 -999 ? NA NA B 301 >ASP.B 53 1.96 33.08 78.32 0.81 31.22 78.34 1.39 32.15 78.33 2 0 12.67 -999 ? NA NA B 301 >THR^B 54 4.64 36.61 76.42 6.27 36.99 77.73 5.46 36.80 77.08 2 0 14.96 -999 ? NA NA B 301 >GLN^B 55 3.01 40.70 71.96 3.62 40.08 70.00 3.31 40.39 70.98 2 0 10.68 -999 ? O1 PG6 B 299 >TRP^B 56 8.44 41.89 75.78 10.32 38.53 76.37 9.38 40.21 76.07 3 0 15.52 -999 ? C2 PG6 B 299 >THR^B 57 7.46 44.53 70.46 6.41 46.38 70.04 6.93 45.45 70.25 2 0 13.00 -999 ? O1 PG6 B 299 >ASP.B 58 11.36 43.53 67.73 13.50 43.54 67.35 12.43 43.53 67.54 2 0 9.56 -999 ? C2 PG6 B 299 >ASP.B 59 11.07 48.84 70.10 10.04 48.65 71.95 10.55 48.75 71.02 2 0 15.71 -999 ? C2 PG6 B 299 >ASP.B 60 15.55 50.85 71.80 16.97 50.88 70.13 16.26 50.86 70.97 2 0 16.17 -999 ? O3 PO4 B 300 >SER.B 61 12.99 48.80 75.27 10.62 48.52 75.07 11.80 48.66 75.17 2 0 17.99 -999 ? C2 PG6 B 299 >LEU.B 62 12.83 44.21 73.65 12.40 42.10 73.76 12.61 43.16 73.71 3 0 14.32 -999 ? C2 PG6 B 299 >LYS~B 63 16.60 43.82 76.42 19.25 46.82 80.02 17.92 45.32 78.22 2 0 21.33 -999 ? C7 PG6 B 299 >GLN~B 64 20.19 39.97 73.14 22.20 40.07 72.48 21.19 40.02 72.81 2 0 12.05 -999 ? O4 PG6 B 299 >GLU~B 65 20.07 38.71 80.19 21.44 39.17 81.74 20.76 38.94 80.97 2 0 20.61 -999 ? O4 PG6 B 299 >GLU~B 66 14.90 41.29 80.06 16.56 40.73 81.31 15.73 41.01 80.69 2 0 20.44 -999 ? C7 PG6 B 299 >LEU~B 67 14.96 38.38 74.11 14.06 37.93 72.15 14.51 38.15 73.13 3 0 12.35 -999 ? C7 PG6 B 299 >LEU~B 68 19.02 35.36 75.59 20.30 35.45 73.86 19.66 35.40 74.73 3 0 13.29 -999 ? O4 PG6 B 299 >LEU~B 69 16.44 34.93 80.38 18.14 35.18 81.77 17.29 35.05 81.07 3 0 18.73 -999 ? NA NA B 301 >LYS~B 70 12.84 33.55 77.99 7.65 33.39 79.72 10.25 33.47 78.85 2 0 13.53 -999 ? NA NA B 301 >ILE~B 71 14.95 31.95 73.85 15.33 32.23 72.51 15.14 32.09 73.18 3 0 11.72 -999 ? NA NA B 301 >ALA~B 72 16.19 29.38 77.25 17.33 29.90 78.07 16.76 29.64 77.66 2 0 14.46 -999 ? NA NA B 301 >GLU~B 73 13.66 30.29 81.51 13.14 32.17 82.24 13.40 31.23 81.88 2 0 16.06 -999 ? NA NA B 301 >SER~B 74 10.64 28.15 77.13 9.24 28.67 75.29 9.94 28.41 76.21 2 0 7.46 -999 ? NA NA B 301 >THR.B 75 10.20 24.75 75.60 9.29 23.34 77.00 9.74 24.04 76.30 2 0 7.90 -999 ? NA NA B 301 >SER.B 76 7.87 26.39 72.95 5.61 26.53 73.80 6.74 26.46 73.37 2 0 4.91 -999 ? NA NA B 301 >CYH.B 77 9.64 27.77 69.89 10.60 27.85 67.31 10.12 27.81 68.60 2 0 -5.42 -999 ? NA NA B 301s >ALA.B 78 9.40 31.56 69.44 10.57 32.49 69.41 9.98 32.02 69.43 2 0 8.76 -999 ? NA NA B 301 >LYS^B 79 7.10 32.96 66.83 6.72 28.00 65.20 6.91 30.48 66.02 2 0 5.59 -999 ? NA NA B 301 >THR^B 80 7.31 36.33 65.14 9.37 36.09 64.65 8.34 36.21 64.89 2 0 -4.18 -999 ? C2 PG6 B 299s >SER^B 81 5.12 38.65 63.13 4.07 39.85 64.93 4.60 39.25 64.03 2 0 6.42 -999 ? O1 PG6 B 299 >CYH.B 82 5.89 41.23 60.48 4.30 40.68 58.22 5.10 40.96 59.35 2 0 -4.75 -999 ? C1 PG6 B 299s >PRO.B 83 6.90 45.52 60.29 5.07 44.26 60.49 5.98 44.89 60.39 3 0 7.25 -999 ? C1 PG6 B 299 >SER~B 84 1.25 45.65 59.08 0.16 47.31 60.43 0.70 46.48 59.76 2 0 12.23 -999 ? C1 PG6 B 299 >PRO~B 85 -0.36 45.81 54.94 0.70 47.19 56.42 0.17 46.50 55.68 3 0 12.18 -999 ? C1 PG6 B 299 >GLU~B 86 -3.43 49.55 58.16 -3.27 47.59 57.20 -3.35 48.57 57.68 2 0 14.99 -999 ? C1 PG6 B 299 >ARG~B 87 3.52 50.81 62.92 5.56 53.14 62.85 4.54 51.98 62.89 2 0 10.52 -999 ? O3 PO4 B 300 >TYR~B 88 5.64 49.20 56.51 7.76 47.47 57.05 6.70 48.33 56.78 3 0 10.78 -999 ? C1 PG6 B 299 >MET?B 89 1.92 53.72 55.73 -2.13 54.64 54.65 -0.11 54.18 55.19 2 0 15.27 -999 ? O2 PO4 B 300 >GLU~B 90 -0.03 54.97 60.35 -0.65 53.89 62.10 -0.34 54.43 61.23 2 0 13.64 -999 ? O2 PO4 B 300 >SER~B 91 5.72 55.63 59.08 6.83 53.78 57.87 6.28 54.71 58.48 2 0 10.07 -999 ? O3 PO4 B 300 >TYR~B 92 5.63 55.03 54.04 6.22 52.33 53.57 5.93 53.68 53.80 3 0 11.81 -999 ? O1 PO4 B 300 >HIS~B 93 1.25 61.13 56.89 0.09 62.86 56.59 0.67 61.99 56.74 3 0 8.76 -999 ? O2 PO4 B 300 >CYH.B 94 6.03 62.53 58.03 8.27 60.92 57.33 7.15 61.73 57.68 2 0 -3.55 -999 ? O1 PO4 B 300s >ASP.B 95 8.14 66.77 58.19 6.32 67.61 59.02 7.23 67.19 58.60 2 0 -4.25 -999 ? O2 PO4 B 300s >ALA.B 96 10.80 64.05 55.33 11.51 62.69 55.72 11.16 63.37 55.52 2 0 -3.77 -999 ? O1 PO4 B 300s >GLU.B 97 11.41 66.90 51.47 9.76 68.12 51.06 10.58 67.51 51.27 2 0 9.44 -999 ? O1 PO4 B 300 >ARG^B 98 14.32 62.33 47.70 16.00 64.75 48.67 15.16 63.54 48.19 2 0 12.11 -999 ? O1 PO4 B 300 >ILE^B 99 9.82 57.46 52.37 9.82 57.74 53.73 9.82 57.60 53.05 3 0 8.38 -999 ? O1 PO4 B 300 >TYR^B 100 15.32 55.98 50.44 16.22 57.92 48.62 15.77 56.95 49.53 3 0 12.85 -999 ? O1 PO4 B 300 >VAL^B 101 12.33 51.49 53.21 10.12 51.31 53.56 11.22 51.40 53.39 3 0 13.29 -999 ? O1 PO4 B 300 >VAL^B 102 14.58 48.53 53.94 16.70 48.83 53.95 15.64 48.68 53.95 3 0 13.53 -999 ? C12 PG6 B 299 >THR^B 103 13.14 45.18 54.91 11.33 45.12 53.63 12.23 45.15 54.27 2 0 9.82 -999 ? C1 PG6 B 299 >LEU.B 104 13.07 40.74 56.53 13.45 40.07 58.54 13.26 40.41 57.53 3 0 4.64 -999 ? O2 PG6 B 299 >SER.B 105 14.17 39.26 52.56 14.62 37.22 51.44 14.40 38.24 52.00 2 0 4.86 -999 ? C12 PG6 B 299 >ALA.B 106 10.75 38.88 50.92 10.37 39.41 49.50 10.56 39.14 50.21 2 0 10.02 -999 ? C12 PG6 B 299 >GLU.B 107 12.47 34.60 48.71 10.90 33.47 47.83 11.68 34.04 48.27 2 0 9.82 -999 ? C12 PG6 B 299 >LEU.B 108 13.19 35.38 55.40 14.98 34.09 55.13 14.09 34.74 55.26 3 0 -4.24 -999 ? C5 PG6 B 299s >SER.B 109 9.04 37.36 55.96 9.07 39.30 57.40 9.05 38.33 56.68 2 0 -2.69 -999 ? C1 PG6 B 299s >GLY~B 110 5.91 39.30 54.99 6.56 39.59 55.35 6.23 39.44 55.17 1 0 5.13 -999 ? C1 PG6 B 299 >SER~B 111 7.71 42.54 55.92 9.28 44.03 57.02 8.49 43.29 56.47 2 0 6.66 -999 ? C1 PG6 B 299 >TYR~B 112 9.46 43.23 49.99 9.50 44.37 47.44 9.48 43.80 48.71 3 0 12.33 -999 ? C1 PG6 B 299 >ASN~B 113 4.29 41.46 50.86 5.01 40.11 49.35 4.65 40.78 50.11 2 0 10.78 -999 ? C1 PG6 B 299 >SER~B 114 3.53 44.81 53.88 3.02 43.37 55.72 3.27 44.09 54.80 2 0 8.25 -999 ? C1 PG6 B 299 >ALA~B 115 5.86 47.76 53.19 7.40 47.76 53.25 6.63 47.76 53.22 2 0 11.62 -999 ? C1 PG6 B 299 >VAL~B 116 4.85 47.65 49.51 5.58 46.63 47.70 5.21 47.14 48.61 3 0 14.49 -999 ? C1 PG6 B 299 >LEU~B 117 0.40 46.42 51.18 -0.71 44.84 50.23 -0.16 45.63 50.71 3 0 14.21 -999 ? C1 PG6 B 299 >GLY~B 118 1.77 50.39 52.80 1.87 50.33 52.01 1.82 50.36 52.40 1 0 15.41 -999 ? C1 PG6 B 299 >LYS~B 119 3.15 52.44 49.91 7.00 53.41 44.89 5.08 52.92 47.40 2 0 17.66 -999 ? O1 PO4 B 300 >ASN~B 120 -0.39 50.27 47.33 0.97 49.24 46.10 0.29 49.76 46.71 2 0 18.85 -999 ? C1 PG6 B 299 >LEU~B 121 -2.35 51.96 51.93 -3.62 50.19 52.20 -2.99 51.07 52.07 3 0 18.63 -999 ? C1 PG6 B 299 >TYR~B 122 1.77 57.29 51.64 2.32 59.94 52.15 2.04 58.62 51.90 3 0 11.86 -999 ? O1 PO4 B 300 >GLU~B 123 1.76 55.94 46.50 3.12 57.60 46.75 2.44 56.77 46.63 2 0 15.37 -999 ? O1 PO4 B 300 >GLU~B 124 -4.62 53.95 46.80 -5.11 51.96 47.29 -4.87 52.95 47.04 2 0 22.42 -999 ? O1 PO4 B 300 >GLU~B 125 -5.16 56.34 52.30 -7.26 56.44 52.35 -6.21 56.39 52.32 2 0 19.17 -999 ? O2 PO4 B 300 >TYR~B 126 -1.56 60.61 52.74 -2.30 59.78 55.30 -1.93 60.20 54.02 3 0 12.73 -999 ? O2 PO4 B 300 >GLY.B 127 -0.67 63.31 47.78 -0.38 62.64 48.22 -0.53 62.98 48.00 1 0 15.63 -999 ? O2 PO4 B 300 >GLU.B 128 2.90 60.58 43.49 1.95 58.64 43.69 2.43 59.61 43.59 2 0 18.12 -999 ? O1 PO4 B 300 >LYS.B 129 5.24 61.01 47.56 6.92 61.79 53.72 6.08 61.40 50.64 2 0 6.52 -999 ? O1 PO4 B 300 >GLN^B 130 9.76 61.24 45.03 11.27 62.68 44.89 10.51 61.96 44.96 2 0 14.34 -999 ? O1 PO4 B 300 >ILE^B 131 7.33 55.78 49.15 6.40 55.70 50.22 6.86 55.74 49.69 3 0 12.57 -999 ? O1 PO4 B 300 >HIS^B 132 12.46 52.15 45.98 12.82 50.40 44.88 12.64 51.28 45.43 3 0 18.44 -999 ? O1 PO4 B 300 >VAL^B 133 10.86 49.79 49.29 9.15 48.82 50.28 10.01 49.31 49.78 3 0 15.05 -999 ? C1 PG6 B 299 >PHE^B 134 15.78 49.56 48.76 16.64 51.96 47.57 16.21 50.76 48.17 3 0 16.27 -999 ? C12 PG6 B 299 >ASN^B 135 13.22 43.03 48.39 13.50 40.96 48.76 13.36 41.99 48.58 2 0 8.83 -999 ? C12 PG6 B 299 >SER.B 136 17.16 43.40 51.15 16.93 42.27 53.36 17.05 42.84 52.25 2 0 6.98 -999 ? C12 PG6 B 299 >ARG.B 137 17.30 40.14 46.28 15.20 39.64 44.08 16.25 39.89 45.18 2 0 -10.71 -999 ? C12 PG6 B 299s >SER.B 138 18.94 39.42 53.54 21.19 40.19 54.35 20.06 39.80 53.95 2 0 4.85 -999 ? O6 PG6 B 299 >ALA.B 139 18.41 40.05 57.28 18.05 38.74 57.95 18.23 39.40 57.62 2 0 3.80 -999 ? C6 PG6 B 299 >SER~B 140 20.08 41.71 60.25 21.84 40.91 61.75 20.96 41.31 61.00 2 0 5.42 -999 ? O4 PG6 B 299 >VAL~B 141 23.12 43.76 59.23 24.86 43.10 60.36 23.99 43.43 59.80 3 0 8.84 -999 ? O4 PG6 B 299 >GLY~B 142 22.32 43.14 55.53 22.02 43.68 56.14 22.17 43.41 55.84 1 0 8.08 -999 ? O6 PG6 B 299 >GLU~B 143 17.55 44.19 56.60 15.92 43.82 57.88 16.74 44.01 57.24 2 0 7.97 -999 ? O3 PG6 B 299 >THR~B 144 21.80 47.92 58.12 22.69 47.70 60.08 22.24 47.81 59.10 2 0 12.13 -999 ? O4 PG6 B 299 >LEU~B 145 25.26 47.03 54.80 27.18 46.48 55.66 26.22 46.76 55.23 3 0 12.89 -999 ? C10 PG6 B 299 >ILE~B 146 20.48 48.00 52.35 19.72 47.18 51.56 20.10 47.59 51.95 3 0 12.20 -999 ? C12 PG6 B 299 >ALA~B 147 20.41 51.71 54.92 19.87 51.56 56.39 20.14 51.64 55.65 2 0 15.51 -999 ? O1 PO4 B 300 >LEU~B 148 25.14 52.36 55.76 25.76 52.54 57.85 25.45 52.45 56.80 3 0 17.79 -999 ? C10 PG6 B 299 >LYS~B 149 24.27 52.77 51.32 28.27 51.80 48.48 26.27 52.29 49.90 2 0 17.56 -999 ? O2 PO4 A 300 >VAL~B 150 21.13 54.90 50.91 18.96 54.64 51.18 20.04 54.77 51.05 3 0 15.40 -999 ? O1 PO4 B 300 >GLN~B 151 23.76 58.59 55.28 24.31 58.20 57.31 24.03 58.39 56.30 2 0 15.18 -999 ? O1 PO4 B 300 >GLN~B 152 27.96 56.32 50.16 29.24 54.58 50.18 28.60 55.45 50.17 2 0 18.37 -999 ? O2 PO4 A 300 >CYH~B 153 24.05 57.90 47.83 23.87 55.35 46.77 23.96 56.63 47.30 2 0 20.14 -999 ? O1 PO4 B 300 >GLU~B 154 19.69 60.21 50.03 18.52 61.74 49.12 19.10 60.97 49.58 2 0 13.18 -999 ? O1 PO4 B 300 >LYS~B 155 25.22 62.40 50.56 30.37 62.71 54.36 27.80 62.55 52.46 2 0 20.81 -999 ? O1 PO4 B 300 >ALA~B 156 26.75 62.08 47.02 27.14 60.77 46.33 26.94 61.43 46.68 2 0 21.15 -999 ? O2 PO4 A 300 >GLY.B 157 23.85 64.22 45.71 23.87 63.44 45.57 23.86 63.83 45.64 1 0 19.24 -999 ? O1 PO4 B 300 >MET?B 158 22.02 61.55 43.72 23.51 57.66 43.56 22.77 59.60 43.64 2 0 21.32 -999 ? O1 PO4 B 300 >THR~B 159 18.43 62.03 42.65 18.26 62.22 40.53 18.34 62.13 41.59 2 0 20.37 -999 ? O1 PO4 B 300 >PHE~B 160 13.46 59.03 44.87 11.86 57.00 45.92 12.66 58.01 45.39 3 0 14.98 -999 ? O1 PO4 B 300 >GLU~B 161 13.64 57.94 39.72 12.48 56.33 40.60 13.06 57.13 40.16 2 0 19.98 -999 ? O1 PO4 B 300 >GLU~B 162 20.61 59.14 39.43 21.54 61.03 39.21 21.08 60.09 39.32 2 0 23.10 -999 ? O1 PO4 B 300 >VAL~B 163 19.68 56.39 44.69 19.50 57.38 46.69 19.59 56.88 45.69 3 0 17.68 -999 ? O1 PO4 B 300 >VAL~B 164 17.18 53.64 44.04 15.04 53.44 43.85 16.11 53.54 43.95 3 0 19.05 -999 ? O1 PO4 B 300 >GLU~B 165 19.73 52.22 38.61 19.98 53.23 36.71 19.86 52.72 37.66 2 0 18.52 -999 ? O1 PG6 A 299 >SER~B 166 22.53 52.34 42.89 23.44 54.40 42.21 22.99 53.37 42.55 2 0 20.75 -999 ? O2 PO4 A 300 >VAL~B 167 21.18 50.73 46.04 20.38 51.53 47.93 20.78 51.13 46.99 3 0 16.94 -999 ? C12 PG6 B 299 >GLU~B 168 17.03 48.49 43.71 15.93 46.88 44.77 16.48 47.68 44.24 2 0 14.48 -999 ? C12 PG6 B 299 >CSS~B 169 22.88 47.27 42.37 23.18 48.63 39.87 23.03 47.95 41.12 2 0 17.66 -999 ? C1 PG6 A 299 >TYR~B 170 25.06 47.79 48.18 26.04 46.76 50.61 25.55 47.28 49.40 3 0 14.00 -999 ? O6 PG6 B 299 >ILE~B 171 20.33 44.83 46.97 19.10 44.94 47.55 19.71 44.89 47.26 3 0 11.17 -999 ? C12 PG6 B 299 >GLU~B 172 22.84 41.47 41.73 23.11 41.90 39.69 22.98 41.68 40.71 2 0 14.26 -999 ? C1 PG6 A 299 >GLU~B 173 27.90 43.98 43.90 29.31 45.52 44.32 28.61 44.75 44.11 2 0 14.93 -999 ? O3 PO4 A 300 >GLN~B 174 24.90 42.77 51.10 23.27 43.78 52.08 24.08 43.27 51.59 2 0 9.23 -999 ? O6 PG6 B 299 >HIS.B 175 27.34 37.58 48.23 27.55 37.76 46.15 27.44 37.67 47.19 3 0 10.75 -999 ? O6 PG6 B 299 >THR^B 176 25.10 37.08 53.66 23.31 37.94 54.68 24.21 37.51 54.17 2 0 4.27 -999 ? O6 PG6 B 299 >TYR^B 177 28.63 34.58 54.03 29.37 35.31 51.44 29.00 34.94 52.74 3 0 9.39 -999 ? O6 PG6 B 299 >PHE^B 178 23.58 32.60 59.04 21.28 31.26 58.08 22.43 31.93 58.56 3 0 -3.85 -999 ? C9 PG6 B 299s >VAL^B 179 27.02 30.13 61.59 28.96 29.10 61.59 27.99 29.62 61.59 3 0 9.49 -999 ? C9 PG6 B 299 >LEU.B 180 23.19 29.30 64.23 21.99 30.96 63.43 22.59 30.13 63.83 3 0 6.28 -999 ? C8 PG6 B 299 >GLU.B 181 26.34 28.32 69.19 28.03 27.08 69.49 27.19 27.70 69.34 2 0 14.26 -999 ? C8 PG6 B 299 >ASN.B 182 20.48 26.88 68.56 18.52 26.10 68.79 19.50 26.49 68.68 2 0 11.67 -999 ? NA NA B 301 >LEU~B 183 19.86 25.41 62.78 21.50 25.76 61.33 20.68 25.59 62.06 3 0 9.45 -999 ? C8 PG6 B 299 >ASP~B 184 15.84 24.47 66.79 17.07 22.77 67.19 16.45 23.62 66.99 2 0 10.50 -999 ? NA NA B 301 >THR~B 185 14.09 28.32 65.38 13.97 29.90 66.88 14.03 29.11 66.13 2 0 9.13 -999 ? C4 PG6 B 299 >LEU~B 186 16.18 29.13 61.05 17.13 31.07 60.55 16.65 30.10 60.80 3 0 5.77 -999 ? C8 PG6 B 299 >ARG~B 187 14.33 22.21 59.88 16.50 22.02 57.69 15.42 22.11 58.78 2 0 13.30 -999 ? O5 PG6 B 299 >LYS~B 188 10.77 25.05 63.01 10.67 21.38 67.27 10.72 23.22 65.14 2 0 5.34 -999 ? NA NA B 301 >ASN~B 189 9.72 29.72 62.13 9.25 29.93 64.18 9.48 29.83 63.15 2 0 7.78 -999 ? C3 PG6 B 299 >GLY.B 190 9.87 27.16 57.98 10.41 27.65 58.29 10.14 27.41 58.14 1 0 9.00 -999 ? C4 PG6 B 299 >ARG.B 191 11.15 31.50 58.33 8.56 33.02 59.06 9.85 32.26 58.70 2 0 -4.16 -999 ? C3 PG6 B 299s >LEU.B 192 16.04 25.76 57.04 17.46 26.74 58.34 16.75 26.25 57.69 3 0 9.19 -999 ? O5 PG6 B 299 >THR.B 193 12.98 24.72 53.52 11.27 25.92 53.07 12.12 25.32 53.29 2 0 11.72 -999 ? C4 PG6 B 299 >GLY.B 194 15.79 24.06 51.00 15.66 23.77 51.72 15.72 23.92 51.36 1 0 12.08 -999 ? C12 PG6 B 299 >ILE.B 195 18.78 23.43 54.15 19.60 24.51 54.44 19.19 23.97 54.30 3 0 11.60 -999 ? C11 PG6 B 299 >LYS.B 196 18.70 18.82 54.43 20.23 12.87 53.08 19.47 15.84 53.75 2 0 22.61 -999 ? O5 PG6 B 299 >SER.B 197 19.28 18.65 58.15 18.61 18.45 60.43 18.95 18.55 59.29 2 0 15.96 -999 ? NA NA B 301 >LEU.B 198 23.87 17.64 59.03 25.26 19.20 59.55 24.57 18.42 59.29 3 0 17.16 -999 ? O5 PG6 B 299 >VAL.B 199 22.65 14.44 62.28 23.01 12.49 61.26 22.83 13.47 61.77 3 0 20.81 -999 ? NA NA B 301 >ALA.B 200 23.81 15.62 65.76 22.90 16.47 66.65 23.35 16.05 66.21 2 0 18.06 -999 ? NA NA B 301 >LEU.B 203 31.36 14.43 66.32 32.56 16.01 67.26 31.96 15.22 66.79 3 0 23.89 -999 ? C8 PG6 B 299 >ASN.B 204 30.97 19.19 67.39 30.41 21.16 68.11 30.69 20.17 67.75 2 0 18.82 -999 ? C8 PG6 B 299 >ILE^B 205 28.94 18.54 61.53 29.21 17.83 60.16 29.07 18.18 60.84 3 0 19.04 -999 ? C9 PG6 B 299 >LYS^B 206 28.43 23.13 62.10 28.93 24.60 67.83 28.68 23.86 64.96 2 0 15.43 -999 ? C8 PG6 B 299 >PRO^B 207 24.75 23.68 59.70 26.96 23.91 59.43 25.85 23.79 59.57 3 0 12.54 -999 ? C9 PG6 B 299 >ILE^B 208 29.38 27.75 56.58 30.13 27.66 56.99 29.76 27.71 56.78 3 0 12.13 -999 ? C9 PG6 B 299 >MET?B 209 24.85 29.02 55.97 22.83 26.38 56.69 23.84 27.70 56.33 2 0 9.14 -999 ? O5 PG6 B 299 >GLY^B 210 24.16 31.83 53.62 23.52 31.37 53.58 23.84 31.60 53.60 1 0 5.80 -999 ? O6 PG6 B 299 >SER^B 211 21.93 33.85 51.35 23.22 35.86 50.74 22.58 34.85 51.05 2 0 5.05 -999 ? O6 PG6 B 299 >THR.B 212 21.14 32.96 47.78 19.57 31.48 47.78 20.35 32.22 47.78 2 0 6.90 -999 ? C12 PG6 B 299 >PRO.B 213 22.25 34.60 43.89 20.82 35.15 45.55 21.53 34.88 44.72 3 0 9.04 -999 ? C12 PG6 B 299 >GLN.B 214 16.37 33.44 43.85 18.40 32.94 43.25 17.38 33.19 43.55 2 0 10.39 -999 ? C12 PG6 B 299 >GLY.B 215 17.00 35.89 49.34 16.94 35.12 49.08 16.97 35.51 49.21 1 0 -4.36 -999 ? C12 PG6 B 299s >THR.B 216 16.53 32.31 50.57 15.83 31.10 48.87 16.18 31.70 49.72 2 0 6.93 -999 ? C12 PG6 B 299 >ILE^B 217 18.53 30.23 54.33 18.60 30.48 55.72 18.57 30.36 55.03 3 0 5.22 -999 ? C11 PG6 B 299 >CYH^B 218 21.25 27.72 51.63 23.10 28.98 50.04 22.17 28.35 50.84 2 0 8.50 -999 ? C12 PG6 B 299 >GLN^B 219 25.23 23.79 54.35 25.05 21.79 55.01 25.14 22.79 54.68 2 0 14.46 -999 ? O5 PG6 B 299 >LYS^B 220 27.46 26.93 51.77 27.12 30.64 48.04 27.29 28.78 49.91 2 0 10.89 -999 ? O6 PG6 B 299 >GLU^B 221 32.31 24.77 53.97 32.77 23.03 52.81 32.54 23.90 53.39 2 0 18.05 -999 ? C10 PG6 B 299 >LYS^B 222 30.19 22.57 56.78 26.57 18.42 54.90 28.38 20.49 55.84 2 0 18.09 -999 ? O5 PG6 B 299 >ALA^B 223 33.00 22.09 59.36 33.72 23.42 59.54 33.36 22.76 59.45 2 0 17.62 -999 ? C9 PG6 B 299 >ARG^B 224 35.93 17.30 60.58 37.46 19.90 59.48 36.69 18.60 60.03 2 0 22.76 -999 ? C9 PG6 B 299 >GLY~B 225 33.50 22.50 65.36 33.34 22.75 64.58 33.42 22.62 64.97 1 0 19.02 -999 ? C9 PG6 B 299 >MET?B 226 33.05 26.25 65.57 31.03 28.83 65.52 32.04 27.54 65.54 2 0 13.58 -999 ? C8 PG6 B 299 >LYS~B 227 36.68 27.35 65.16 40.97 24.96 64.94 38.82 26.15 65.05 2 0 23.44 -999 ? C9 PG6 B 299 >LYS~B 228 36.91 25.53 61.81 39.71 20.13 63.03 38.31 22.83 62.42 2 0 24.58 -999 ? C9 PG6 B 299 >ALA~B 229 33.42 26.69 60.83 32.08 26.50 61.56 32.75 26.60 61.20 2 0 14.55 -999 ? C9 PG6 B 299 >LEU~B 230 34.81 31.05 62.57 33.42 31.56 64.14 34.11 31.31 63.35 3 0 14.59 -999 ? C9 PG6 B 299 >VAL~B 231 37.46 29.81 59.08 39.47 28.98 59.26 38.47 29.39 59.17 3 0 18.80 -999 ? C9 PG6 B 299 >LYS~B 232 35.32 28.25 56.33 35.08 21.92 55.71 35.20 25.09 56.02 2 0 20.00 -999 ? C9 PG6 B 299 >MET?B 233 32.78 31.06 56.60 29.89 33.22 58.92 31.33 32.14 57.76 2 0 9.52 -999 ? C9 PG6 B 299 >ALA~B 234 35.62 33.60 56.25 36.76 33.85 57.21 36.19 33.72 56.73 2 0 16.39 -999 ? C9 PG6 B 299 >ASP~B 235 37.17 30.14 53.06 39.07 29.72 53.96 38.12 29.93 53.51 2 0 19.83 -999 ? C10 PG6 B 299 >CYH~B 236 33.31 31.88 51.63 31.98 29.54 52.39 32.65 30.71 52.01 2 0 13.75 -999 ? O6 PG6 B 299 >VAL~B 237 33.05 35.62 52.27 32.58 36.91 54.07 32.81 36.27 53.17 3 0 13.08 -999 ? C10 PG6 B 299 >ALA~B 238 36.44 36.14 50.65 37.78 35.66 51.18 37.11 35.90 50.91 2 0 16.16 -999 ? O3 PO4 A 300 >ALA~B 239 35.61 34.04 47.59 35.25 32.51 47.60 35.43 33.27 47.59 2 0 17.18 -999 ? O6 PG6 B 299 >ASP~B 240 31.15 35.85 47.37 30.55 33.83 47.41 30.85 34.84 47.39 2 0 12.96 -999 ? O6 PG6 B 299 >VAL~B 241 33.40 39.70 47.56 34.63 40.83 49.04 34.02 40.26 48.30 3 0 13.78 -999 ? O3 PO4 A 300 >VAL.B 242 34.08 42.28 44.83 33.16 42.36 42.80 33.62 42.32 43.81 3 0 11.54 -999 ? O3 PO4 A 300 >ASN~B 243 35.04 46.67 44.76 35.84 48.62 45.01 35.44 47.65 44.89 2 0 8.92 -999 ? O3 PO4 A 300 >ALA~B 244 36.07 44.93 49.34 36.88 43.73 49.96 36.47 44.33 49.65 2 0 11.48 -999 ? O3 PO4 A 300 >GLY~B 245 38.29 48.00 49.58 37.53 47.99 49.46 37.91 47.99 49.52 1 0 9.87 -999 ? O3 PO4 A 300 >ASP~B 246 34.97 50.93 47.72 36.61 51.68 46.55 35.79 51.30 47.14 2 0 9.89 -999 ? O2 PO4 A 300 >LYS.B 247 32.95 48.46 51.20 30.95 44.75 46.71 31.95 46.60 48.96 2 0 14.14 -999 ? O3 PO4 A 300 >ILE^B 248 30.81 49.32 55.44 30.39 50.43 56.32 30.60 49.88 55.88 3 0 17.77 -999 ? C10 PG6 B 299 >LEU^B 249 33.02 44.00 56.42 33.28 41.94 57.09 33.15 42.97 56.75 3 0 14.89 -999 ? C10 PG6 B 299 >ALA^B 250 29.22 44.21 59.14 27.78 44.80 58.92 28.50 44.51 59.03 2 0 12.04 -999 ? C9 PG6 B 299 >ILE^B 251 30.59 41.05 62.45 31.79 40.34 62.56 31.19 40.69 62.50 3 0 12.33 -999 ? C9 PG6 B 299 >ALA^B 252 26.20 40.82 64.08 24.75 40.90 63.59 25.47 40.86 63.83 2 0 7.57 -999 ? O4 PG6 B 299 >HIS^B 253 28.15 39.63 68.78 28.23 41.01 70.35 28.19 40.32 69.57 3 0 12.76 -999 ? O4 PG6 B 299 >CYH.B 254 24.14 37.19 69.61 21.82 35.99 70.43 22.98 36.59 70.02 2 0 9.32 -999 ? O4 PG6 B 299 >ASN.B 255 24.90 36.51 73.86 25.56 36.11 75.84 25.23 36.31 74.85 2 0 15.70 -999 ? O4 PG6 B 299 >CYH~B 256 29.35 36.28 71.70 28.40 35.12 69.28 28.88 35.70 70.49 2 0 12.02 -999 ? C8 PG6 B 299 >GLU~B 257 32.06 41.84 71.44 32.34 43.52 72.67 32.20 42.68 72.06 2 0 18.74 -999 ? O4 PG6 B 299 >GLU~B 258 35.82 37.71 73.68 37.03 39.45 73.11 36.42 38.58 73.39 2 0 21.51 -999 ? O4 PG6 B 299 >ARG~B 259 31.14 32.54 67.53 30.34 30.55 69.79 30.74 31.55 68.66 2 0 14.47 -999 ? C8 PG6 B 299 >ALA~B 260 32.69 38.37 66.44 31.67 39.51 66.84 32.18 38.94 66.64 2 0 13.95 -999 ? O4 PG6 B 299 >LYS~B 261 36.22 39.79 67.01 35.92 43.50 71.97 36.07 41.64 69.49 2 0 21.03 -999 ? O4 PG6 B 299 >GLU~B 262 38.31 33.98 66.07 40.47 34.29 66.19 39.39 34.13 66.13 2 0 21.00 -999 ? C9 PG6 B 299 >VAL~B 263 35.64 36.48 62.72 33.57 35.93 62.27 34.61 36.21 62.50 3 0 14.38 -999 ? C9 PG6 B 299 >GLN~B 264 36.86 42.60 62.61 36.45 44.11 64.04 36.66 43.36 63.33 2 0 18.77 -999 ? C9 PG6 B 299 >ARG~B 265 42.84 37.53 65.11 43.52 34.68 64.13 43.18 36.10 64.62 2 0 23.40 -999 ? C9 PG6 B 299 >LEU~B 266 39.09 34.87 60.35 39.52 33.01 61.45 39.31 33.94 60.90 3 0 18.81 -999 ? C9 PG6 B 299 >LEU~B 267 36.98 38.94 57.58 35.01 38.13 57.34 35.99 38.53 57.46 3 0 15.91 -999 ? C9 PG6 B 299 >LYS~B 268 41.06 40.91 57.72 43.09 46.15 60.71 42.08 43.53 59.21 2 0 19.25 -999 ? O3 PO4 A 300 >GLU~B 269 44.38 36.91 59.06 44.46 34.98 59.99 44.42 35.95 59.52 2 0 22.10 -999 ? O3 PO4 A 300 >ARG~B 270 39.67 34.67 55.04 41.12 32.68 56.83 40.39 33.68 55.93 2 0 20.86 -999 ? C9 PG6 B 299 >PHE~B 271 38.47 40.58 52.18 36.12 40.01 53.61 37.29 40.30 52.90 3 0 14.81 -999 ? O3 PO4 A 300 >ALA.B 272 41.02 44.63 53.27 42.28 45.56 52.92 41.65 45.09 53.09 2 0 11.63 -999 ? O3 PO4 A 300 >VAL.B 273 37.73 46.61 53.70 36.69 45.31 55.15 37.21 45.96 54.43 3 0 14.59 -999 ? O3 PO4 A 300 >LYS.B 274 37.00 50.31 53.87 32.56 54.00 53.14 34.78 52.16 53.50 2 0 17.66 -999 ? O3 PO4 A 300 >SER^B 275 35.77 49.78 57.43 33.81 51.24 57.47 34.79 50.51 57.45 2 0 19.34 -999 ? O3 PO4 A 300 >SER^B 276 33.95 47.24 59.55 35.62 45.87 60.66 34.78 46.56 60.10 2 0 18.50 -999 ? C9 PG6 B 299 >PHE^B 277 29.43 48.19 61.77 27.10 47.85 60.23 28.27 48.02 61.00 3 0 14.91 -999 ? O4 PG6 B 299 >ILE^B 278 31.28 44.10 66.11 32.12 43.02 66.54 31.70 43.56 66.33 3 0 15.28 -999 ? O4 PG6 B 299 >VAL^B 279 26.74 44.99 66.53 25.62 45.93 64.82 26.18 45.46 65.67 3 0 12.34 -999 ? O4 PG6 B 299 >ASP^B 280 24.13 43.51 70.33 25.68 43.68 71.70 24.90 43.59 71.01 2 0 14.23 -999 ? O4 PG6 B 299 >THR.B 281 21.66 41.29 67.27 21.96 39.12 67.33 21.81 40.20 67.30 2 0 7.10 -999 ? O4 PG6 B 299 >SER~B 282 18.24 42.97 67.26 17.32 42.31 65.15 17.78 42.64 66.21 2 0 6.85 -999 ? C7 PG6 B 299 >GLY~B 283 15.24 41.26 68.75 15.55 41.19 68.03 15.39 41.22 68.39 1 0 9.11 -999 ? C7 PG6 B 299 >ILE~B 284 13.63 40.05 64.32 12.36 39.28 64.09 13.00 39.67 64.21 3 0 5.05 -999 ? C2 PG6 B 299 >SER~B 285 17.88 38.56 64.74 18.83 40.33 63.35 18.36 39.45 64.05 2 0 4.33 -999 ? C7 PG6 B 299 >THR~B 286 18.29 37.15 68.29 18.66 38.01 70.24 18.48 37.58 69.26 2 0 8.99 -999 ? O4 PG6 B 299 >VAL~B 287 15.19 35.01 68.02 13.03 35.30 68.09 14.11 35.16 68.06 3 0 7.82 -999 ? C7 PG6 B 299 >TYR~B 288 14.40 33.84 63.37 11.65 33.72 63.11 13.03 33.78 63.24 3 0 3.93 -999 ? C4 PG6 B 299 >ALA~B 289 20.22 33.40 65.32 21.09 34.61 65.32 20.66 34.01 65.32 2 0 4.54 -999 ? O4 PG6 B 299 >ASN~B 290 19.76 30.72 68.89 17.66 30.31 68.87 18.71 30.51 68.88 2 0 9.49 -999 ? C8 PG6 B 299 >ASP.B 291 22.54 31.68 73.00 24.01 32.23 74.46 23.28 31.96 73.73 2 0 14.39 -999 ? O4 PG6 B 299 >GLY.B 292 26.15 32.06 70.04 25.58 32.41 69.62 25.87 32.24 69.83 1 0 11.51 -999 ? C8 PG6 B 299 >GLY.B 293 25.14 32.99 66.47 25.56 33.49 66.94 25.35 33.24 66.71 1 0 7.97 -999 ? C8 PG6 B 299 >ILE^B 294 28.80 34.53 63.95 29.71 35.80 64.41 29.25 35.17 64.18 3 0 9.85 -999 ? C9 PG6 B 299 >ILE^B 295 24.76 37.52 60.98 23.41 37.68 60.89 24.09 37.60 60.94 3 0 -4.50 -999 ? C9 PG6 B 299s >VAL^B 296 28.54 38.47 58.38 30.63 37.96 58.37 29.58 38.21 58.38 3 0 9.57 -999 ? C9 PG6 B 299 >VAL^B 297 27.61 40.69 55.47 25.54 41.18 55.10 26.57 40.94 55.28 3 0 8.50 -999 ? C10 PG6 B 299 >VAL.B 298 29.67 42.64 52.98 31.80 42.29 52.39 30.73 42.47 52.69 3 0 13.07 -999 ? O6 PG6 B 299