REMARK SOURCE hebe.pdb HEADER STRUCTURE GENOMICS, UNKNOWN FUNCTION 18-FEB-10 3LUP COMPND DEGV FAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS AGALACTIAE; SOURCE 3 ORGANISM_TAXID: 208435; SOURCE 4 STRAIN: 2603V/R; SOURCE 5 GENE: SAG1342; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR C.CHANG,R.WU,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 133 8 HET MSE A 139 8 HET MSE A 221 8 HET ELA A 301 20 HET GOL A 302 6 SITE 1 AC1 15 THR A 61 SER A 62 GLN A 63 ILE A 89 SITE 1 AC2 4 VAL A 25 LEU A 26 ASP A 27 GLU A 68 >ALA.A 0 -9.73 28.06 3.27 -9.27 28.20 1.82 -9.50 28.13 2.55 2 0 24.47 -999 ? O1 GOL A 302 >MET?A 1 -8.60 29.99 6.38 -8.58 29.76 10.67 -8.59 29.87 8.52 2 0 20.22 -999 ? O1 GOL A 302 >LYS.A 2 -5.43 32.09 6.33 -2.38 35.73 3.14 -3.90 33.91 4.73 2 0 15.30 -999 ? O1 GOL A 302 >LEU^A 3 -5.28 31.94 10.98 -5.81 32.09 13.09 -5.54 32.02 12.03 3 0 16.53 -999 ? O1 GOL A 302 >ALA^A 4 -2.81 35.81 11.36 -2.88 37.21 10.84 -2.85 36.51 11.10 2 0 10.93 -999 ? O1 GOL A 302 >LEU^A 5 -0.83 34.79 15.53 -1.96 33.11 16.32 -1.39 33.95 15.93 3 0 13.17 -999 ? O1 GOL A 302 >ILE^A 6 -1.82 40.58 16.16 -2.06 40.88 15.31 -1.94 40.73 15.73 3 0 7.91 -999 ? O1 GOL A 302 >THR^A 7 0.64 39.89 19.95 2.17 38.59 20.76 1.41 39.24 20.35 2 0 10.47 -999 ? O3 GOL A 302 >ASP^A 8 2.10 43.46 22.61 1.28 42.52 24.33 1.69 42.99 23.47 2 0 7.47 -999 ? C5 ELA A 301 >THR.A 9 6.41 42.48 22.88 7.27 44.33 22.26 6.84 43.40 22.57 2 0 6.98 -999 ? O3 GOL A 302 >SER.A 10 5.36 41.60 26.46 2.99 41.58 27.12 4.18 41.59 26.79 2 0 6.72 -999 ? C7 ELA A 301 >ALA.A 11 4.69 38.03 25.27 3.83 37.67 24.10 4.26 37.85 24.68 2 0 10.53 -999 ? C17 ELA A 301 >TYR.A 12 9.72 34.78 26.69 12.29 33.80 26.27 11.00 34.29 26.48 3 0 10.72 -999 ? C18 ELA A 301 >LEU.A 13 7.70 34.54 20.98 5.94 35.60 20.16 6.82 35.07 20.57 3 0 13.16 -999 ? O2 GOL A 302 >PRO.A 14 6.67 29.58 22.47 8.56 30.80 22.21 7.62 30.19 22.34 3 0 13.50 -999 ? C18 ELA A 301 >ALA.A 16 10.13 27.84 17.17 9.44 26.48 17.40 9.78 27.16 17.28 2 0 19.78 -999 ? C18 ELA A 301 >ILE.A 17 6.28 30.60 17.88 5.54 30.29 17.15 5.91 30.44 17.52 3 0 16.25 -999 ? O1 GOL A 302 >ASN.A 19 11.47 34.35 12.45 13.01 35.51 13.35 12.24 34.93 12.90 2 0 12.73 -999 ? O2 GOL A 302 >HIS.A 20 4.99 31.12 12.08 3.58 30.03 10.97 4.29 30.57 11.52 3 0 15.38 -999 ? O1 GOL A 302 >GLU.A 21 4.80 32.63 7.24 4.94 31.93 5.26 4.87 32.28 6.25 2 0 16.02 -999 ? O1 GOL A 302 >ASP.A 22 0.99 33.42 10.21 0.90 32.59 8.25 0.94 33.00 9.23 2 0 14.32 -999 ? O1 GOL A 302 >VAL^A 23 3.02 36.13 13.62 3.77 34.95 15.34 3.40 35.54 14.48 3 0 10.42 -999 ? O1 GOL A 302 >TYR^A 24 1.82 40.17 11.84 1.81 39.20 9.21 1.81 39.69 10.52 3 0 6.85 -999 ? O1 GOL A 302 >VAL^A 25 4.27 41.68 17.19 5.80 40.58 18.34 5.03 41.13 17.76 3 0 -6.45 -999 ? C2 GOL A 302s >LEU^A 26 1.82 45.51 18.77 0.09 45.29 17.47 0.96 45.40 18.12 3 0 -4.95 -999 ? O3 GOL A 302s >ASP.A 27 6.91 48.08 19.56 8.03 47.03 18.09 7.47 47.56 18.83 2 0 -3.43 -999 ? O3 GOL A 302s >ILE.A 28 4.95 47.55 24.96 4.02 46.96 25.90 4.49 47.25 25.43 3 0 4.52 -999 ? C5 ELA A 301 >PRO.A 29 5.36 52.68 23.00 6.55 51.29 24.31 5.95 51.98 23.65 3 0 7.64 -999 ? C4 ELA A 301 >ILE^A 30 10.01 51.58 28.33 11.18 50.94 28.41 10.60 51.26 28.37 3 0 9.03 -999 ? C5 ELA A 301 >ILE^A 31 7.75 56.90 29.14 6.67 57.50 28.79 7.21 57.20 28.97 3 0 8.53 -999 ? O ELA A 301 >ILE.A 32 13.60 56.66 30.60 14.20 55.36 31.24 13.90 56.01 30.92 3 0 14.00 -999 ? O ELA A 301 >GLY.A 34 11.42 60.76 27.94 12.16 60.41 28.23 11.79 60.58 28.09 1 0 14.09 -999 ? O ELA A 301 >TYR.A 37 10.51 56.40 23.70 9.11 58.64 24.55 9.81 57.52 24.13 3 0 12.43 -999 ? C3 ELA A 301 >ILE.A 38 10.82 50.96 20.98 9.73 50.85 20.08 10.27 50.90 20.53 3 0 7.26 -999 ? O3 GOL A 302 >GLU.A 39 14.18 45.84 24.83 13.58 44.59 26.49 13.88 45.22 25.66 2 0 11.96 -999 ? C7 ELA A 301 >GLY.A 40 15.29 46.37 20.17 15.26 47.18 20.25 15.28 46.78 20.21 1 0 10.94 -999 ? O3 GOL A 302 >GLN.A 41 14.04 51.64 17.18 12.28 52.22 16.09 13.16 51.93 16.64 2 0 8.03 -999 ? C3 GOL A 302 >ASN.A 42 14.81 53.13 20.82 15.04 55.20 21.20 14.92 54.16 21.01 2 0 13.28 -999 ? O3 GOL A 302 >LEU.A 43 15.95 51.02 24.82 15.74 50.98 26.99 15.85 51.00 25.90 3 0 14.36 -999 ? C5 ELA A 301 >THR~A 44 18.94 47.43 24.79 21.08 47.67 24.48 20.01 47.55 24.63 2 0 17.88 -999 ? O3 GOL A 302 >LEU~A 45 17.96 43.94 28.13 16.62 42.99 29.69 17.29 43.47 28.91 3 0 14.70 -999 ? C11 ELA A 301 >ASP~A 46 22.99 46.08 28.92 23.64 44.28 29.82 23.32 45.18 29.37 2 0 20.42 -999 ? C11 ELA A 301 >GLN~A 47 21.98 51.21 26.51 21.53 52.15 24.64 21.76 51.68 25.58 2 0 18.87 -999 ? O3 GOL A 302 >TYR~A 48 15.44 48.72 31.01 13.36 48.92 32.85 14.40 48.82 31.93 3 0 11.70 -999 ? C7 ELA A 301 >TYR~A 49 18.36 46.19 34.09 16.36 44.23 34.30 17.36 45.21 34.20 3 0 13.59 -999 ? C11 ELA A 301 >ASP~A 50 22.61 51.47 32.47 24.27 50.22 32.68 23.44 50.84 32.57 2 0 21.59 -999 ? C11 ELA A 301 >LYS~A 51 18.91 53.89 32.92 18.17 57.00 27.45 18.54 55.45 30.18 2 0 18.39 -999 ? C5 ELA A 301 >LEU~A 52 16.33 50.88 35.75 14.51 50.24 36.72 15.42 50.56 36.24 3 0 13.60 -999 ? C11 ELA A 301 >ALA~A 53 19.51 52.68 38.34 20.86 51.98 38.30 20.19 52.33 38.32 2 0 19.27 -999 ? C11 ELA A 301 >ALA~A 54 20.28 56.28 37.25 21.18 56.55 36.02 20.73 56.42 36.64 2 0 21.26 -999 ? C7 ELA A 301 >GLU.A 57 9.73 60.41 37.96 9.17 61.64 39.60 9.45 61.03 38.78 2 0 15.12 -999 ? O ELA A 301 >LEU.A 58 8.99 54.92 38.61 9.00 53.52 40.28 8.99 54.22 39.44 3 0 12.09 -999 ? O ELA A 301 >PRO.A 59 11.77 53.37 34.54 10.00 54.68 34.94 10.88 54.03 34.74 3 0 11.25 -999 ? O ELA A 301 >LYS^A 60 6.31 54.19 32.72 2.28 57.00 35.52 4.29 55.59 34.12 2 0 6.38 -999 ? O ELA A 301 >THR^A 61 5.03 52.16 29.82 5.06 50.10 30.48 5.05 51.13 30.15 2 0 -3.73 -999 ? C5 ELA A 301s >SER.A 62 2.31 52.98 27.32 3.41 53.89 25.41 2.86 53.44 26.37 2 0 -5.76 -999 ? C3 ELA A 301s >GLN.A 63 -2.41 50.97 26.51 -4.33 51.90 26.50 -3.37 51.43 26.51 2 0 -4.53 -999 ? OXT ELA A 301s >PRO.A 64 0.34 47.46 22.61 0.75 49.67 22.62 0.55 48.56 22.61 3 0 6.12 -999 ? C4 ELA A 301 >SER~A 65 -0.27 51.97 19.10 -0.09 53.26 17.03 -0.18 52.62 18.07 2 0 7.53 -999 ? O3 GOL A 302 >LEU~A 66 -5.13 52.51 18.67 -6.38 52.24 20.43 -5.75 52.37 19.55 3 0 11.16 -999 ? OXT ELA A 301 >ALA~A 67 -2.98 53.16 14.83 -2.34 54.53 14.66 -2.66 53.84 14.75 2 0 9.80 -999 ? C1 GOL A 302 >GLU~A 68 1.96 51.24 15.00 3.84 50.57 15.70 2.90 50.90 15.35 2 0 -3.18 -999 ? O3 GOL A 302s >LEU~A 69 -3.61 47.47 16.28 -4.58 45.52 16.74 -4.09 46.50 16.51 3 0 8.32 -999 ? O1 GOL A 302 >ASP~A 70 -5.80 50.87 12.90 -7.26 51.42 11.52 -6.53 51.15 12.21 2 0 12.15 -999 ? O1 GOL A 302 >ASP~A 71 -1.72 50.66 9.79 -2.32 52.72 9.98 -2.02 51.69 9.89 2 0 9.18 -999 ? C1 GOL A 302 >LEU~A 72 -1.09 45.55 11.73 0.24 43.81 11.83 -0.43 44.68 11.78 3 0 4.22 -999 ? O1 GOL A 302 >LEU~A 73 -6.40 45.25 11.16 -6.97 44.16 12.95 -6.68 44.71 12.06 3 0 10.23 -999 ? O1 GOL A 302 >CYH~A 74 -5.81 46.56 6.96 -5.93 48.63 5.08 -5.87 47.60 6.02 2 0 12.59 -999 ? O1 GOL A 302 >GLN~A 75 0.13 45.29 5.39 0.02 46.15 3.41 0.07 45.72 4.40 2 0 10.21 -999 ? O1 GOL A 302 >LEU~A 76 -3.65 41.17 8.05 -2.20 40.67 9.62 -2.93 40.92 8.83 3 0 9.07 -999 ? O1 GOL A 302 >GLU~A 77 -9.04 43.05 4.24 -10.39 44.61 4.81 -9.72 43.83 4.52 2 0 16.13 -999 ? O1 GOL A 302 >LYS~A 78 -4.98 42.89 1.56 -3.18 48.97 2.05 -4.08 45.93 1.81 2 0 13.19 -999 ? O1 GOL A 302 >GLU~A 79 0.22 40.55 2.87 1.50 41.55 4.25 0.86 41.05 3.56 2 0 9.96 -999 ? O1 GOL A 302 >GLY.A 80 -5.04 37.79 1.84 -4.84 37.98 2.55 -4.94 37.88 2.19 1 0 16.19 -999 ? O1 GOL A 302 >TYR.A 81 -3.38 37.00 6.86 -0.65 36.49 7.19 -2.01 36.75 7.03 3 0 12.19 -999 ? O1 GOL A 302 >THR.A 82 -9.05 35.58 6.40 -9.19 33.62 5.52 -9.12 34.60 5.96 2 0 19.11 -999 ? O1 GOL A 302 >HIS^A 83 -10.45 33.23 10.15 -11.99 32.21 9.16 -11.22 32.72 9.66 3 0 19.96 -999 ? O1 GOL A 302 >VAL^A 84 -7.14 37.08 12.98 -6.47 39.16 12.61 -6.80 38.12 12.80 3 0 12.83 -999 ? O1 GOL A 302 >LEU^A 85 -6.16 34.60 16.97 -6.93 33.61 18.74 -6.54 34.10 17.86 3 0 16.16 -999 ? O1 GOL A 302 >GLY^A 86 -5.06 38.88 18.78 -5.42 38.19 19.14 -5.24 38.54 18.96 1 0 12.41 -999 ? O1 GOL A 302 >LEU.A 87 -2.87 36.24 22.00 -4.02 34.41 22.00 -3.44 35.33 22.00 3 0 14.30 -999 ? C17 ELA A 301 >PHE.A 88 -2.97 42.20 22.03 -3.28 42.42 19.27 -3.12 42.31 20.65 3 0 10.62 -999 ? O3 GOL A 302 >ILE.A 89 -0.38 42.97 27.69 0.11 44.07 28.22 -0.13 43.52 27.95 3 0 -5.03 -999 ? C6 ELA A 301s >ALA~A 90 -3.86 41.19 30.29 -3.44 40.78 31.70 -3.65 40.99 31.00 2 0 7.69 -999 ? C10 ELA A 301 >ALA~A 91 -6.88 43.57 30.41 -8.34 43.11 30.24 -7.61 43.34 30.33 2 0 10.99 -999 ? C6 ELA A 301 >GLY~A 92 -6.20 43.88 34.19 -5.63 44.02 33.66 -5.92 43.95 33.92 1 0 8.94 -999 ? C8 ELA A 301 >ILE~A 93 -1.54 44.43 33.90 -0.91 43.15 33.84 -1.22 43.79 33.87 3 0 -4.12 -999 ? C10 ELA A 301s >SER~A 94 -3.34 47.68 30.74 -1.98 48.12 28.80 -2.66 47.90 29.77 2 0 -3.16 -999 ? C4 ELA A 301s >GLY~A 95 -6.42 49.16 29.09 -5.75 48.97 28.67 -6.09 49.06 28.88 1 0 6.27 -999 ? OXT ELA A 301 >PHE~A 96 -3.44 47.42 23.95 -2.92 47.13 21.21 -3.18 47.27 22.58 3 0 7.63 -999 ? C4 ELA A 301 >TRP~A 97 -8.32 41.91 25.31 -11.94 42.48 26.77 -10.13 42.19 26.04 3 0 13.36 -999 ? C4 ELA A 301 >GLN~A 98 -12.37 48.12 27.63 -13.06 48.05 29.65 -12.72 48.08 28.64 2 0 12.62 -999 ? OXT ELA A 301 >ASN~A 99 -7.99 50.84 24.21 -8.33 52.29 25.73 -8.16 51.57 24.97 2 0 8.08 -999 ? OXT ELA A 301 >ILE~A 100 -7.64 46.72 20.61 -6.61 45.88 20.99 -7.12 46.30 20.80 3 0 11.68 -999 ? C4 ELA A 301 >GLN~A 101 -12.57 45.15 23.30 -11.70 43.32 22.65 -12.14 44.23 22.98 2 0 15.22 -999 ? C4 ELA A 301 >PHE~A 102 -12.86 50.93 18.37 -10.60 52.34 17.49 -11.73 51.63 17.93 3 0 15.80 -999 ? OXT ELA A 301 >LEU~A 103 -10.00 47.56 16.09 -8.64 49.25 15.67 -9.32 48.41 15.88 3 0 13.31 -999 ? O1 GOL A 302 >ILE~A 104 -13.84 43.35 16.40 -13.82 42.24 17.17 -13.83 42.80 16.79 3 0 17.93 -999 ? O1 GOL A 302 >GLU~A 105 -18.48 46.37 15.34 -17.88 44.50 16.14 -18.18 45.44 15.74 2 0 21.58 -999 ? O1 GOL A 302 >GLU~A 106 -13.44 50.29 13.66 -14.74 51.90 13.20 -14.09 51.10 13.43 2 0 19.15 -999 ? O1 GOL A 302 >HIS~A 107 -10.22 46.23 10.30 -8.80 47.77 10.23 -9.51 47.00 10.27 3 0 13.28 -999 ? O1 GOL A 302 >PRO.A 108 -16.39 45.55 7.64 -15.20 44.13 8.88 -15.79 44.84 8.26 3 0 19.83 -999 ? O1 GOL A 302 >ASN.A 109 -13.18 42.45 4.81 -14.69 43.30 3.55 -13.94 42.87 4.18 2 0 20.61 -999 ? O1 GOL A 302 >LEU.A 110 -10.51 40.19 9.15 -8.58 40.74 8.38 -9.54 40.47 8.77 3 0 14.68 -999 ? O1 GOL A 302 >THR^A 111 -13.01 37.33 11.30 -14.25 35.60 11.25 -13.63 36.46 11.28 2 0 20.52 -999 ? O1 GOL A 302 >ILE^A 112 -11.03 40.15 14.30 -10.41 41.33 13.92 -10.72 40.74 14.11 3 0 15.09 -999 ? O1 GOL A 302 >ALA^A 113 -11.00 37.49 18.00 -11.27 36.03 18.29 -11.14 36.76 18.14 2 0 18.46 -999 ? O1 GOL A 302 >PHE.A 114 -8.61 41.56 19.41 -7.64 42.73 17.05 -8.13 42.14 18.23 3 0 13.21 -999 ? O1 GOL A 302 >PRO.A 115 -8.70 35.47 22.67 -9.65 37.46 23.14 -9.17 36.46 22.91 3 0 17.13 -999 ? C17 ELA A 301 >ASP.A 116 -9.36 39.20 28.25 -8.20 39.93 29.89 -8.78 39.57 29.07 2 0 12.47 -999 ? C6 ELA A 301 >THR.A 117 -5.39 36.59 27.82 -3.78 37.41 26.67 -4.59 37.00 27.24 2 0 10.72 -999 ? C17 ELA A 301 >LYS.A 118 -5.34 37.65 31.49 -10.90 35.29 32.98 -8.12 36.47 32.24 2 0 14.43 -999 ? C17 ELA A 301 >ILE.A 119 -1.35 35.52 31.43 -0.90 35.13 31.91 -1.12 35.33 31.67 3 0 5.43 -999 ? C17 ELA A 301 >THR~A 120 1.68 38.15 29.84 2.68 40.00 30.49 2.18 39.07 30.17 2 0 -4.47 -999 ? C13 ELA A 301s >SER~A 121 5.30 37.03 29.40 7.04 36.15 30.86 6.17 36.59 30.13 2 0 5.00 -999 ? C18 ELA A 301 >ALA~A 122 5.69 33.28 28.68 6.68 32.42 29.43 6.19 32.85 29.06 2 0 6.23 -999 ? C18 ELA A 301 >PRO~A 123 2.32 32.13 31.40 2.77 32.26 29.21 2.54 32.19 30.30 3 0 5.08 -999 ? C18 ELA A 301 >GLN~A 124 0.36 37.08 26.03 1.05 39.10 25.83 0.71 38.09 25.93 2 0 9.46 -999 ? C17 ELA A 301 >GLY~A 125 3.76 33.47 24.09 3.20 32.97 24.50 3.48 33.22 24.29 1 0 10.48 -999 ? C18 ELA A 301 >ASN~A 126 2.70 29.17 25.99 4.68 28.67 26.68 3.69 28.92 26.34 2 0 9.92 -999 ? C18 ELA A 301 >LEU~A 127 -1.72 31.92 24.30 -3.09 31.62 25.96 -2.40 31.77 25.13 3 0 11.66 -999 ? C18 ELA A 301 >VAL~A 128 0.40 32.18 20.38 1.44 34.03 19.79 0.92 33.10 20.08 3 0 14.79 -999 ? O1 GOL A 302 >ARG~A 129 3.77 26.07 20.59 4.73 25.67 23.48 4.25 25.87 22.03 2 0 14.29 -999 ? C18 ELA A 301 >ASN~A 130 -1.34 26.87 22.15 -0.19 26.15 23.78 -0.76 26.51 22.97 2 0 14.32 -999 ? C18 ELA A 301 >ALA~A 131 -2.98 28.61 18.45 -3.35 30.08 18.50 -3.16 29.35 18.47 2 0 18.02 -999 ? O1 GOL A 302 >LEU~A 132 1.03 28.47 15.70 1.74 30.41 15.08 1.38 29.44 15.39 3 0 16.71 -999 ? O1 GOL A 302 >MET?A 133 -0.27 24.23 16.15 2.03 23.03 19.63 0.88 23.63 17.89 2 0 19.01 -999 ? C18 ELA A 301 >CYH~A 134 -4.12 24.21 16.32 -4.99 24.61 18.94 -4.55 24.41 17.63 2 0 20.57 -999 ? C18 ELA A 301 >SER~A 135 -4.23 26.02 12.97 -3.45 27.73 11.38 -3.84 26.87 12.17 2 0 19.46 -999 ? O1 GOL A 302 >ARG~A 136 2.12 24.28 11.54 5.18 24.43 11.82 3.65 24.36 11.68 2 0 21.53 -999 ? O1 GOL A 302 >GLY.A 138 -6.83 21.83 10.59 -6.84 22.00 11.37 -6.83 21.91 10.98 1 0 26.24 -999 ? O1 GOL A 302 >MET?A 139 -8.98 23.28 13.38 -8.48 23.31 17.72 -8.73 23.30 15.55 2 0 23.77 -999 ? C18 ELA A 301 >ASP~A 140 -13.31 25.47 12.72 -13.96 24.45 10.98 -13.64 24.96 11.85 2 0 27.66 -999 ? O1 GOL A 302 >PHE~A 141 -11.30 31.85 13.77 -10.43 34.19 15.02 -10.86 33.02 14.40 3 0 19.26 -999 ? O1 GOL A 302 >ASP~A 142 -15.72 28.87 16.31 -16.64 30.52 15.40 -16.18 29.69 15.86 2 0 25.37 -999 ? O1 GOL A 302 >VAL~A 143 -12.73 25.85 17.86 -13.08 23.77 17.21 -12.90 24.81 17.54 3 0 25.85 -999 ? C18 ELA A 301 >ILE~A 144 -8.36 27.92 16.97 -7.11 27.90 16.17 -7.74 27.91 16.57 3 0 21.43 -999 ? O1 GOL A 302 >VAL~A 145 -10.63 30.41 19.89 -11.76 32.17 19.21 -11.20 31.29 19.55 3 0 21.49 -999 ? C17 ELA A 301 >ASN~A 146 -13.34 26.91 21.51 -15.27 26.93 22.28 -14.31 26.92 21.90 2 0 24.03 -999 ? C18 ELA A 301 >LYS~A 147 -9.40 25.91 22.97 -6.26 21.08 22.83 -7.83 23.49 22.90 2 0 20.63 -999 ? C18 ELA A 301 >ILE~A 148 -6.96 30.11 22.63 -5.44 30.24 22.74 -6.20 30.17 22.68 3 0 16.19 -999 ? C18 ELA A 301 >GLN~A 149 -11.73 32.46 25.37 -13.26 33.01 23.97 -12.49 32.74 24.67 2 0 19.98 -999 ? C17 ELA A 301 >SER~A 150 -10.24 27.42 28.07 -10.01 25.34 26.78 -10.12 26.38 27.42 2 0 18.46 -999 ? C18 ELA A 301 >GLN~A 151 -5.18 26.02 26.37 -3.83 25.97 24.74 -4.51 26.00 25.56 2 0 15.21 -999 ? C18 ELA A 301 >ILE~A 152 -7.29 32.22 28.54 -7.47 33.31 27.88 -7.38 32.76 28.21 3 0 12.96 -999 ? C17 ELA A 301 >GLU~A 153 -10.89 29.68 31.31 -11.30 31.57 32.17 -11.09 30.62 31.74 2 0 15.60 -999 ? C17 ELA A 301 >LYS.A 154 -5.80 27.18 33.33 -8.70 23.45 35.29 -7.25 25.31 34.31 2 0 16.93 -999 ? C18 ELA A 301 >ILE.A 155 -2.68 30.63 31.84 -2.15 31.21 30.76 -2.41 30.92 31.30 3 0 8.03 -999 ? C18 ELA A 301 >GLU^A 156 -2.48 28.79 37.46 -4.23 29.74 38.29 -3.36 29.26 37.87 2 0 10.26 -999 ? C18 ELA A 301 >GLY^A 157 1.18 33.48 37.02 0.68 33.32 37.69 0.93 33.40 37.35 1 0 3.91 -999 ? C18 ELA A 301 >PHE^A 158 1.42 32.08 41.67 -1.15 31.15 42.34 0.13 31.61 42.00 3 0 8.96 -999 ? C18 ELA A 301 >ILE^A 159 5.03 37.87 40.78 4.73 38.80 39.91 4.88 38.33 40.35 3 0 5.05 -999 ? C14 ELA A 301 >VAL^A 160 7.66 37.44 44.25 8.25 36.21 45.95 7.95 36.83 45.10 3 0 10.42 -999 ? C16 ELA A 301 >VAL.A 161 9.21 40.85 43.88 7.49 42.19 43.49 8.35 41.52 43.69 3 0 9.44 -999 ? C14 ELA A 301 >ASN.A 162 13.58 42.62 44.78 15.12 42.66 46.21 14.35 42.64 45.49 2 0 15.74 -999 ? C14 ELA A 301 >ASP.A 163 11.68 46.93 46.22 11.79 48.10 44.47 11.73 47.51 45.34 2 0 13.17 -999 ? C11 ELA A 301 >LEU~A 164 6.08 46.38 46.96 5.31 44.58 47.86 5.70 45.48 47.41 3 0 12.55 -999 ? C12 ELA A 301 >ASN~A 165 8.51 51.25 44.92 9.31 51.12 46.88 8.91 51.18 45.90 2 0 15.14 -999 ? C11 ELA A 301 >HIS~A 166 9.56 48.95 40.34 11.52 49.65 40.05 10.54 49.30 40.19 3 0 10.27 -999 ? C11 ELA A 301 >LEU~A 167 3.92 46.06 42.11 3.55 44.29 40.89 3.73 45.17 41.50 3 0 6.71 -999 ? C12 ELA A 301 >VAL~A 168 2.32 49.91 43.83 2.31 50.03 46.04 2.31 49.97 44.93 3 0 11.95 -999 ? C10 ELA A 301 >LYS~A 169 3.29 53.24 42.24 7.41 55.62 46.07 5.35 54.43 44.15 2 0 16.74 -999 ? O ELA A 301 >GLY~A 170 3.15 51.87 38.68 2.59 51.86 39.32 2.87 51.87 39.00 1 0 8.07 -999 ? O ELA A 301 >GLY.A 171 -0.33 50.84 39.75 0.10 50.24 39.48 -0.12 50.54 39.62 1 0 8.79 -999 ? O ELA A 301 >ARG.A 172 -0.13 48.01 35.47 -0.28 50.26 33.35 -0.21 49.14 34.41 2 0 -3.34 -999 ? O ELA A 301s >LEU.A 173 0.13 45.92 43.25 0.00 44.67 45.07 0.07 45.30 44.16 3 0 9.76 -999 ? C12 ELA A 301 >SER.A 174 -4.60 46.25 42.90 -5.18 44.28 41.65 -4.89 45.26 42.28 2 0 10.73 -999 ? C12 ELA A 301 >ASN~A 175 -6.51 47.58 46.82 -7.21 48.62 48.57 -6.86 48.10 47.69 2 0 17.87 -999 ? C10 ELA A 301 >GLY~A 176 -1.74 48.76 46.31 -2.26 49.30 46.58 -2.00 49.03 46.44 1 0 13.49 -999 ? C10 ELA A 301 >SER~A 177 -1.57 52.18 47.93 -3.31 53.43 46.79 -2.44 52.80 47.36 2 0 16.02 -999 ? O ELA A 301 >ALA~A 178 -4.05 50.97 50.60 -5.52 50.68 50.34 -4.78 50.83 50.47 2 0 19.07 -999 ? C10 ELA A 301 >ILE~A 179 -2.70 46.38 50.68 -3.39 45.60 49.70 -3.04 45.99 50.19 3 0 16.45 -999 ? C12 ELA A 301 >ILE~A 180 2.01 49.83 49.89 2.84 51.07 49.64 2.42 50.45 49.77 3 0 16.41 -999 ? C11 ELA A 301 >GLY~A 181 2.14 49.54 54.48 1.92 48.84 54.15 2.03 49.19 54.32 1 0 20.38 -999 ? C12 ELA A 301 >ASN~A 182 -0.14 45.37 55.31 -1.52 46.37 56.57 -0.83 45.87 55.94 2 0 22.01 -999 ? C12 ELA A 301 >LEU~A 183 2.99 44.15 51.35 1.04 43.39 50.74 2.01 43.77 51.05 3 0 15.65 -999 ? C12 ELA A 301 >LEU~A 184 6.81 47.78 53.46 7.00 49.27 51.82 6.90 48.52 52.64 3 0 18.60 -999 ? C12 ELA A 301 >SER.A 185 8.34 44.20 55.92 8.51 45.47 57.93 8.43 44.83 56.92 2 0 23.21 -999 ? C12 ELA A 301 >ILE.A 186 6.19 40.32 54.85 4.93 40.33 55.21 5.56 40.32 55.03 3 0 19.55 -999 ? C14 ELA A 301 >LYS.A 187 7.88 38.87 51.05 12.34 40.95 50.26 10.11 39.91 50.65 2 0 16.98 -999 ? C14 ELA A 301 >PRO.A 188 4.42 40.71 49.17 4.97 38.67 49.89 4.70 39.69 49.53 3 0 13.99 -999 ? C14 ELA A 301 >VAL^A 189 3.41 35.91 46.96 3.67 33.72 46.93 3.54 34.81 46.95 3 0 11.87 -999 ? C16 ELA A 301 >LEU^A 190 1.88 38.94 43.71 2.42 40.69 44.87 2.15 39.82 44.29 3 0 8.92 -999 ? C14 ELA A 301 >HIS^A 191 -2.63 34.84 42.37 -4.53 35.02 43.23 -3.58 34.93 42.80 3 0 10.91 -999 ? C17 ELA A 301 >PHE^A 192 -1.86 37.63 36.46 -0.08 39.40 35.21 -0.97 38.52 35.83 3 0 5.04 -999 ? C14 ELA A 301 >ASN.A 193 -7.49 38.56 39.39 -8.18 39.22 41.25 -7.84 38.89 40.32 2 0 13.20 -999 ? C12 ELA A 301 >GLU.A 194 -10.86 33.76 39.16 -12.52 33.22 40.41 -11.69 33.49 39.78 2 0 17.25 -999 ? C17 ELA A 301 >GLU.A 195 -11.88 40.26 37.42 -11.80 40.23 39.54 -11.84 40.25 38.48 2 0 15.80 -999 ? C12 ELA A 301 >GLY.A 196 -6.25 38.97 35.31 -6.59 39.43 35.88 -6.42 39.20 35.60 1 0 10.08 -999 ? C17 ELA A 301 >LYS.A 197 -5.37 41.55 37.98 -9.94 44.60 37.76 -7.66 43.08 37.87 2 0 13.20 -999 ? C10 ELA A 301 >ILE^A 198 -0.92 41.82 39.88 0.47 41.59 39.42 -0.23 41.70 39.65 3 0 -5.47 -999 ? C12 ELA A 301s >VAL^A 199 -3.40 40.70 43.73 -5.43 39.81 43.43 -4.41 40.26 43.58 3 0 11.34 -999 ? C12 ELA A 301 >VAL^A 200 -1.68 39.33 46.83 -0.75 40.36 48.53 -1.22 39.85 47.68 3 0 13.16 -999 ? C12 ELA A 301 >TYR^A 201 -1.71 33.15 46.26 -2.51 30.50 46.57 -2.11 31.83 46.41 3 0 13.66 -999 ? C18 ELA A 301 >GLU^A 202 0.15 32.79 51.55 0.61 30.72 51.28 0.38 31.75 51.41 2 0 17.57 -999 ? C18 ELA A 301 >LYS.A 203 1.62 36.97 53.03 0.48 41.10 57.31 1.05 39.03 55.17 2 0 21.98 -999 ? C12 ELA A 301 >VAL.A 204 4.93 35.11 53.35 5.50 33.39 52.10 5.22 34.25 52.72 3 0 17.65 -999 ? C16 ELA A 301 >ARG.A 205 6.13 36.56 59.44 8.98 36.65 60.64 7.56 36.61 60.04 2 0 25.74 -999 ? C16 ELA A 301 >THR~A 206 10.83 35.47 54.42 12.03 33.76 54.95 11.43 34.61 54.68 2 0 21.34 -999 ? C16 ELA A 301 >GLU~A 207 13.77 35.99 48.92 15.72 35.29 48.34 14.74 35.64 48.63 2 0 17.38 -999 ? C16 ELA A 301 >LYS~A 208 13.44 31.64 51.65 17.17 33.17 54.89 15.31 32.40 53.27 2 0 23.73 -999 ? C16 ELA A 301 >ALA~A 210 8.60 32.73 49.63 8.99 34.16 49.29 8.80 33.44 49.46 2 0 15.01 -999 ? C16 ELA A 301 >LEU~A 211 12.06 30.71 46.84 13.17 32.28 45.84 12.61 31.49 46.34 3 0 14.87 -999 ? C16 ELA A 301 >LYS~A 212 9.70 27.40 48.77 11.07 25.58 54.06 10.39 26.49 51.42 2 0 22.78 -999 ? C18 ELA A 301 >ARG~A 213 3.42 28.69 50.72 1.27 27.01 49.26 2.34 27.85 49.99 2 0 16.87 -999 ? C18 ELA A 301 >LEU~A 214 7.26 30.06 44.30 7.03 32.12 43.64 7.15 31.09 43.97 3 0 10.67 -999 ? C18 ELA A 301 >ALA~A 215 7.51 25.60 44.36 8.78 25.00 44.87 8.14 25.30 44.61 2 0 15.05 -999 ? C18 ELA A 301 >GLU~A 216 5.37 23.64 48.83 5.49 24.42 50.80 5.43 24.03 49.81 2 0 19.36 -999 ? C18 ELA A 301 >ILE~A 217 2.12 27.86 44.48 1.50 29.14 44.74 1.81 28.50 44.61 3 0 12.07 -999 ? C18 ELA A 301 >VAL~A 218 3.40 25.01 41.17 5.22 25.24 39.95 4.31 25.13 40.56 3 0 11.38 -999 ? C18 ELA A 301 >LYS~A 219 2.81 21.47 42.42 5.82 16.78 45.60 4.32 19.13 44.01 2 0 21.21 -999 ? C18 ELA A 301 >GLU~A 220 -0.86 23.04 45.82 -1.86 24.31 47.19 -1.36 23.68 46.50 2 0 17.41 -999 ? C18 ELA A 301 >MET?A 221 -1.55 24.26 40.23 -2.93 27.30 41.20 -2.24 25.78 40.71 2 0 12.12 -999 ? C18 ELA A 301 >THR~A 222 -0.19 21.59 37.85 1.94 21.93 37.86 0.88 21.76 37.85 2 0 13.39 -999 ? C18 ELA A 301 >ALA~A 223 -1.97 18.66 39.50 -2.53 18.69 40.91 -2.25 18.68 40.21 2 0 18.44 -999 ? C18 ELA A 301 >ASP~A 224 -5.99 19.72 37.19 -5.52 21.70 36.64 -5.76 20.71 36.91 2 0 16.22 -999 ? C18 ELA A 301 >GLY~A 225 -2.95 18.20 33.71 -2.39 18.45 34.23 -2.67 18.32 33.97 1 0 17.92 -999 ? C18 ELA A 301 >GLU.A 226 0.21 16.26 30.70 1.95 15.45 31.62 1.08 15.86 31.16 2 0 19.60 -999 ? C18 ELA A 301 >TYR^A 227 0.04 22.92 33.51 -2.63 23.02 34.33 -1.29 22.97 33.92 3 0 12.87 -999 ? C18 ELA A 301 >ASP^A 228 4.58 24.79 28.83 4.69 23.44 27.14 4.63 24.12 27.98 2 0 13.50 -999 ? C18 ELA A 301 >ILE^A 229 6.53 24.92 34.48 6.18 24.31 35.70 6.35 24.61 35.09 3 0 10.44 -999 ? C18 ELA A 301 >ALA^A 230 8.38 28.91 33.00 7.88 29.92 31.97 8.13 29.41 32.49 2 0 6.75 -999 ? C18 ELA A 301 >ILE^A 231 11.63 29.86 36.53 12.19 29.22 37.59 11.91 29.54 37.06 3 0 9.90 -999 ? C18 ELA A 301 >ILE^A 232 9.66 34.73 34.09 8.70 34.75 33.38 9.18 34.74 33.73 3 0 5.34 -999 ? C18 ELA A 301 >HIS^A 233 15.43 35.76 36.24 17.12 35.49 35.03 16.27 35.62 35.63 3 0 12.02 -999 ? C16 ELA A 301 >SER.A 234 14.33 40.35 36.08 13.03 41.69 37.67 13.68 41.02 36.88 2 0 9.56 -999 ? C14 ELA A 301 >ARG.A 235 20.33 41.99 34.97 21.37 44.34 33.25 20.85 43.17 34.11 2 0 17.57 -999 ? C11 ELA A 301 >ALA~A 236 17.39 37.42 39.66 15.99 37.54 40.28 16.69 37.48 39.97 2 0 12.66 -999 ? C16 ELA A 301 >GLN~A 237 21.59 33.56 37.30 20.62 32.96 35.50 21.11 33.26 36.40 2 0 16.80 -999 ? C16 ELA A 301 >ASP~A 238 20.86 33.69 42.90 22.93 33.49 42.54 21.89 33.59 42.72 2 0 20.27 -999 ? C16 ELA A 301 >LYS~A 239 16.34 33.27 42.86 12.87 37.84 44.66 14.60 35.55 43.76 2 0 12.67 -999 ? C16 ELA A 301 >ALA~A 240 15.35 31.46 39.62 15.42 32.10 38.23 15.39 31.78 38.92 2 0 12.41 -999 ? C18 ELA A 301 >GLU~A 241 20.11 29.32 38.59 22.24 29.44 38.67 21.17 29.38 38.63 2 0 19.55 -999 ? C18 ELA A 301 >GLN~A 242 15.90 29.06 45.71 16.63 27.54 47.00 16.26 28.30 46.35 2 0 19.25 -999 ? C18 ELA A 301 >LEU~A 243 12.32 28.98 41.88 10.10 28.90 41.90 11.21 28.94 41.89 3 0 11.92 -999 ? C18 ELA A 301 >TYR~A 244 15.72 24.95 37.51 16.19 23.05 35.53 15.95 24.00 36.52 3 0 16.28 -999 ? C18 ELA A 301 >ASN~A 245 17.30 23.65 42.86 19.02 24.10 41.68 18.16 23.88 42.27 2 0 19.84 -999 ? C18 ELA A 301 >LEU~A 246 12.34 24.56 44.94 12.79 25.64 46.80 12.57 25.10 45.87 3 0 17.25 -999 ? C18 ELA A 301 >LEU~A 247 10.52 23.23 40.22 8.73 24.42 40.43 9.63 23.83 40.32 3 0 13.64 -999 ? C18 ELA A 301 >ALA~A 248 13.67 19.85 40.14 15.15 20.18 39.95 14.41 20.02 40.05 2 0 19.20 -999 ? C18 ELA A 301 >LYS~A 249 13.50 18.16 43.54 14.70 17.78 49.77 14.10 17.97 46.66 2 0 25.26 -999 ? C18 ELA A 301 >ALA~A 250 9.70 18.08 43.37 8.79 19.29 43.49 9.24 18.68 43.43 2 0 18.54 -999 ? C18 ELA A 301 >GLY.A 251 9.83 16.06 40.09 9.75 16.84 40.03 9.79 16.45 40.06 1 0 20.39 -999 ? C18 ELA A 301 >LEU~A 252 7.98 20.00 38.25 6.00 19.86 39.17 6.99 19.93 38.71 3 0 15.71 -999 ? C18 ELA A 301 >LYS~A 253 12.22 19.45 35.83 17.29 16.10 36.09 14.75 17.78 35.96 2 0 23.01 -999 ? C18 ELA A 301 >ASP~A 254 10.17 16.87 32.31 11.36 15.23 32.91 10.77 16.05 32.61 2 0 20.95 -999 ? C18 ELA A 301 >ASP.A 255 7.26 20.90 30.98 6.78 19.07 30.02 7.02 19.99 30.50 2 0 16.55 -999 ? C18 ELA A 301 >LEU^A 256 11.25 23.17 34.44 10.93 23.98 36.40 11.09 23.57 35.42 3 0 13.32 -999 ? C18 ELA A 301 >GLU^A 257 12.97 27.44 29.00 12.11 28.05 27.13 12.54 27.75 28.06 2 0 12.91 -999 ? C18 ELA A 301 >ILE^A 258 15.51 29.75 33.69 16.18 29.76 34.94 15.85 29.75 34.32 3 0 12.96 -999 ? C18 ELA A 301 >VAL^A 259 13.57 32.96 30.84 11.71 32.26 29.86 12.64 32.61 30.35 3 0 9.91 -999 ? C18 ELA A 301 >SER^A 260 13.96 36.69 31.41 16.27 36.96 31.78 15.12 36.82 31.60 2 0 12.25 -999 ? C15 ELA A 301 >PHE.A 261 10.19 39.47 33.72 8.49 37.90 35.35 9.34 38.69 34.54 3 0 -4.88 -999 ? C15 ELA A 301s >GLY~A 262 12.17 42.68 29.31 11.75 42.72 30.06 11.96 42.70 29.69 1 0 10.06 -999 ? C11 ELA A 301 >GLY~A 263 12.07 46.38 30.25 11.41 45.92 30.05 11.74 46.15 30.15 1 0 9.27 -999 ? C7 ELA A 301 >VAL~A 264 8.30 46.47 29.89 6.92 46.27 28.20 7.61 46.37 29.04 3 0 5.29 -999 ? C7 ELA A 301 >ILE~A 265 7.48 42.57 32.71 6.72 41.42 32.57 7.10 41.99 32.64 3 0 -4.06 -999 ? C13 ELA A 301s >ALA~A 266 10.90 45.06 34.73 12.27 45.16 34.12 11.58 45.11 34.42 2 0 8.59 -999 ? C11 ELA A 301 >THR~A 267 9.38 48.59 34.80 8.91 50.17 33.34 9.15 49.38 34.07 2 0 7.19 -999 ? C7 ELA A 301 >HIS~A 268 4.60 47.91 35.09 3.87 49.45 33.87 4.24 48.68 34.48 3 0 -3.64 -999 ? C8 ELA A 301s >LEU~A 269 8.26 43.20 38.14 6.72 41.69 37.76 7.49 42.44 37.95 3 0 -4.73 -999 ? C11 ELA A 301s >GLY~A 270 11.34 46.20 39.55 11.22 45.49 39.07 11.28 45.85 39.31 1 0 9.14 -999 ? C11 ELA A 301 >GLU.A 271 17.28 44.29 39.07 19.03 45.27 38.39 18.15 44.78 38.73 2 0 15.60 -999 ? C11 ELA A 301 >GLY.A 272 15.28 41.39 41.44 14.64 41.49 40.98 14.96 41.44 41.21 1 0 12.89 -999 ? C14 ELA A 301 >ALA.A 273 11.78 40.00 40.67 10.72 40.69 39.89 11.25 40.35 40.28 2 0 8.11 -999 ? C14 ELA A 301 >VAL^A 274 11.09 36.24 40.23 11.77 34.42 41.33 11.43 35.33 40.78 3 0 9.11 -999 ? C16 ELA A 301 >ALA^A 275 7.90 34.61 38.92 7.22 35.58 37.98 7.56 35.10 38.45 2 0 4.20 -999 ? C16 ELA A 301 >PHE^A 276 5.34 29.82 38.93 3.11 29.24 40.53 4.23 29.53 39.73 3 0 -7.40 -999 ? C18 ELA A 301s >GLY^A 277 3.90 31.00 34.68 4.44 30.33 34.79 4.17 30.66 34.74 1 0 3.75 -999 ? C18 ELA A 301 >ILE^A 278 1.70 26.72 34.70 1.22 26.29 36.01 1.46 26.51 35.35 3 0 8.63 -999 ? C18 ELA A 301 >THR^A 279 0.31 27.00 30.42 0.71 28.33 28.75 0.51 27.67 29.59 2 0 9.17 -999 ? C18 ELA A 301 >PRO^A 280 -3.58 25.20 29.92 -1.46 24.55 29.68 -2.52 24.87 29.80 3 0 12.67 -999 ? C18 ELA A 301 >LYS.A 281 0.01 21.72 26.85 4.91 18.21 28.46 2.46 19.97 27.65 2 0 17.63 -999 ? C18 ELA A 301 >ASN.A 282 -0.96 22.53 22.25 -2.34 23.32 20.85 -1.65 22.92 21.55 2 0 18.85 -999 ? C18 ELA A 301