REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-JUL-07 2QHQ COMPND UNKNOWN FUNCTION PROTEIN VPA0580; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO PARAHAEMOLYTICUS; SOURCE 3 ORGANISM_TAXID: 223926; SOURCE 4 STRAIN: RIMD 2210633; SOURCE 5 GENE: VPA0580; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) DERIVATIVE; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG AUTHOR C.CHANG,Y.KIM,L.VOLKART,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 7 13 HET MLY A 8 11 HET MSE A 9 8 HET MLY A 24 11 HET MSE A 31 8 HET MLY A 62 11 HET MLY A 74 11 HET MSE A 105 8 HET MLY A 122 12 HET MSE B 1 8 HET MSE B 7 8 HET MLY B 8 11 HET MSE B 9 8 HET MLY B 24 11 HET MSE B 31 8 HET MLY B 62 11 HET MLY B 74 11 HET MSE B 105 8 HET MLY B 122 12 HET ACT B 201 4 SITE 1 AC1 4 PHE B 84 HIS B 92 HIS B 98 HOH B 254 >LEU.A 3 46.46 79.91 3.98 46.11 78.30 2.52 46.29 79.11 3.25 3 0 9.50 -999 ? N MLY A 8 >GLY.A 4 47.76 83.21 6.49 47.38 82.72 6.97 47.57 82.96 6.73 1 0 7.71 -999 ? N MLY A 8 >PHE.A 5 50.75 85.13 11.57 51.37 85.53 14.29 51.06 85.33 12.93 3 0 9.79 -999 ? N MLY A 8 >GLY.A 6 46.35 84.67 12.40 46.23 84.19 11.76 46.29 84.43 12.08 1 0 5.35 -999 ? N MLY A 8 >MET?A 7 43.71 82.87 10.35 44.30 84.20 6.34 44.01 83.53 8.34 2 0 6.24 -999 ? N MLY A 8 >MET?A 9 38.48 78.53 11.12 38.42 77.45 7.76 38.45 77.99 9.44 2 0 5.11 -999 ? C MLY A 8 >GLU~A 10 34.20 80.84 14.97 32.39 81.85 14.65 33.29 81.35 14.81 2 0 7.69 -999 ? O MLY A 8 >LEU~A 11 34.19 75.57 16.27 33.70 73.47 16.70 33.95 74.52 16.49 3 0 7.21 -999 ? CH2 MLY A 8 >GLN~A 12 28.49 78.87 16.39 27.72 77.06 17.23 28.10 77.96 16.81 2 0 12.45 -999 ? CH2 MLY A 8 >GLN~A 13 30.60 80.31 9.60 28.66 81.17 9.43 29.63 80.74 9.51 2 0 11.06 -999 ? CH1 MLY A 24 >PHE~A 14 32.51 73.40 10.01 32.53 70.90 8.73 32.52 72.15 9.37 3 0 8.62 -999 ? O MLY A 24 >LEU~A 15 28.46 73.77 14.01 29.65 72.37 15.26 29.06 73.07 14.63 3 0 12.19 -999 ? O MLY A 62 >ASP~A 16 25.92 77.93 11.71 25.62 78.45 13.75 25.77 78.19 12.73 2 0 13.97 -999 ? CB MLY A 24 >ALA~A 17 26.81 75.97 7.78 28.16 76.32 7.17 27.48 76.14 7.47 2 0 6.95 -999 ? CB MLY A 24 >LEU~A 18 27.53 71.42 9.10 27.74 69.26 9.14 27.64 70.34 9.12 3 0 8.17 -999 ? C MLY A 24 >ALA~A 19 23.18 72.50 9.68 22.89 73.16 11.02 23.03 72.83 10.35 2 0 11.06 -999 ? N MLY A 24 >SER~A 20 21.92 74.90 6.99 21.52 77.14 6.09 21.72 76.02 6.54 2 0 7.54 -999 ? CH2 MLY A 24 >SER~A 21 23.45 73.46 3.77 22.84 75.49 2.56 23.14 74.48 3.17 2 0 4.09 -999 ? CE MLY A 24 >PRO~A 22 22.92 69.26 4.71 24.67 70.63 4.40 23.80 69.95 4.55 3 0 5.08 -999 ? N MLY A 24 >GLU~A 23 23.69 68.09 -0.01 22.01 68.07 -1.28 22.85 68.08 -0.65 2 0 6.38 -999 ? N MLY A 24 >ILE~A 25 29.95 70.32 4.49 30.54 71.22 5.52 30.25 70.77 5.01 3 0 4.06 -999 ? C MLY A 24 >GLU~A 26 34.95 69.41 -0.55 33.67 67.82 -1.28 34.31 68.62 -0.91 2 0 6.42 -999 ? O MLY A 24 >PHE~A 27 37.54 65.09 3.30 39.16 63.41 4.87 38.35 64.25 4.08 3 0 8.68 -999 ? CB MLY A 62 >GLU~A 28 40.22 69.80 0.81 39.15 68.16 -0.01 39.69 68.98 0.40 2 0 10.03 -999 ? O MLY A 24 >THR~A 29 36.82 72.19 5.08 35.34 73.58 4.46 36.08 72.89 4.77 2 0 6.12 -999 ? O MLY A 24 >THR~A 30 36.08 69.53 7.68 34.72 67.83 7.76 35.40 68.68 7.72 2 0 7.83 -999 ? C MLY A 62 >MET?A 31 39.78 68.64 7.98 40.72 65.40 8.04 40.25 67.02 8.01 2 0 4.35 -999 ? CH2 MLY A 62 >ALA~A 32 40.72 72.32 8.38 40.56 73.42 7.35 40.64 72.87 7.86 2 0 7.92 -999 ? C MLY A 8 >VAL~A 33 38.13 73.02 11.06 35.95 72.86 11.45 37.04 72.94 11.26 3 0 7.77 -999 ? C MLY A 8 >ILE~A 34 39.13 68.45 12.63 38.59 67.14 12.79 38.86 67.79 12.71 3 0 4.39 -999 ? CB MLY A 62 >GLU~A 35 44.98 71.87 11.48 46.47 70.97 12.69 45.73 71.42 12.09 2 0 3.50 -999 ? CH1 MLY A 122 >ASP~A 36 41.53 75.53 12.94 42.61 76.07 11.18 42.07 75.80 12.06 2 0 4.27 -999 ? CA MLY A 8 >ASN~A 37 38.52 73.72 16.43 37.99 75.62 15.65 38.25 74.67 16.04 2 0 3.88 -999 ? CE MLY A 8 >TYR^A 38 39.04 69.58 18.03 36.35 70.29 18.16 37.69 69.93 18.10 3 0 5.72 -999 ? N MLY A 122 >ASP^A 39 45.13 68.75 20.84 46.04 70.63 21.19 45.59 69.69 21.02 2 0 3.78 -999 ? CE MLY A 122 >PHE^A 40 44.39 63.65 15.87 44.14 61.04 14.86 44.26 62.35 15.37 3 0 3.78 -999 ? CE MLY A 62 >THR.A 41 45.60 62.02 19.66 46.02 61.92 21.76 45.81 61.97 20.71 2 0 9.93 -999 ? CE MLY A 62 >PRO.A 42 47.58 59.40 16.75 45.67 59.45 17.92 46.63 59.42 17.33 3 0 7.87 -999 ? CE MLY A 62 >ALA.A 43 42.82 56.47 19.03 41.65 57.29 19.55 42.23 56.88 19.29 2 0 7.85 -999 ? N MLY A 62 >ALA.A 44 41.69 52.92 18.40 42.17 51.68 19.16 41.93 52.30 18.78 2 0 9.63 -999 ? OXT MLY B 122 >PHE^A 45 37.35 54.34 15.87 37.33 55.10 13.14 37.34 54.72 14.51 3 0 6.81 -999 ? N MLY A 62 >THR^A 46 35.47 50.06 16.36 35.28 48.62 17.95 35.38 49.34 17.15 2 0 11.66 -999 ? OXT MLY B 122 >ASN^A 47 33.44 51.92 12.84 32.10 52.84 11.45 32.77 52.38 12.15 2 0 9.56 -999 ? CE MLY A 74 >GLY.A 48 30.24 48.18 13.29 31.09 48.16 13.45 30.67 48.17 13.37 1 0 10.79 -999 ? CE MLY A 74 >ASN.A 49 31.58 44.66 10.39 30.17 43.25 11.12 30.88 43.96 10.75 2 0 14.19 -999 ? CH2 MLY A 74 >THR^A 50 35.47 47.43 11.13 35.05 48.99 9.67 35.26 48.21 10.40 2 0 13.32 -999 ? N MLY A 62 >GLN^A 51 37.75 45.55 15.12 38.60 44.07 16.44 38.18 44.81 15.78 2 0 12.36 -999 ? OXT MLY B 122 >ASN^A 52 40.11 52.04 13.20 38.56 51.97 11.76 39.33 52.01 12.48 2 0 9.33 -999 ? N MLY A 62 >ASP.A 53 45.31 50.01 14.86 45.29 47.88 14.82 45.30 48.94 14.84 2 0 13.70 -999 ? OXT MLY B 122 >ALA.A 54 45.29 53.89 16.75 45.97 54.14 18.09 45.63 54.02 17.42 2 0 10.99 -999 ? N MLY A 62 >ASN.A 55 48.40 55.71 14.02 49.23 57.62 14.41 48.81 56.66 14.22 2 0 9.49 -999 ? CE MLY A 62 >GLU.A 56 43.78 51.63 10.43 43.53 49.55 10.69 43.66 50.59 10.56 2 0 12.70 -999 ? N MLY A 62 >ASN~A 57 41.05 54.72 9.28 41.26 53.11 7.89 41.16 53.91 8.58 2 0 9.92 -999 ? N MLY A 62 >ASN~A 58 44.29 59.74 11.09 45.73 58.71 12.29 45.01 59.22 11.69 2 0 6.58 -999 ? CE MLY A 62 >GLY~A 59 40.46 60.90 8.77 40.33 60.29 9.31 40.39 60.60 9.04 1 0 4.67 -999 ? N MLY A 62 >SER~A 60 37.52 58.74 9.93 37.08 57.19 8.14 37.30 57.96 9.04 2 0 6.76 -999 ? N MLY A 62 >CYH~A 61 38.85 58.76 13.52 40.59 58.53 15.70 39.72 58.65 14.61 2 0 3.92 -999 ? N MLY A 62 >ILE~A 63 35.01 62.65 10.42 34.56 63.05 9.12 34.78 62.85 9.77 3 0 4.38 -999 ? C MLY A 62 >PHE~A 64 33.35 58.30 13.05 32.61 57.03 10.68 32.98 57.67 11.86 3 0 7.03 -999 ? C MLY A 62 >ALA~A 65 35.30 62.12 17.28 36.80 62.17 17.61 36.05 62.14 17.45 2 0 3.80 -999 ? O MLY A 62 >PHE~A 66 34.24 67.42 14.22 33.21 69.94 13.53 33.72 68.68 13.88 3 0 5.89 -999 ? O MLY A 62 >GLY~A 67 30.71 64.41 15.43 31.20 64.41 16.11 30.96 64.41 15.77 1 0 6.25 -999 ? O MLY A 62 >LEU~A 68 31.25 62.06 19.63 30.61 60.03 19.34 30.93 61.04 19.48 3 0 8.35 -999 ? O MLY A 62 >LEU~A 69 33.46 66.85 20.33 35.13 66.23 21.58 34.29 66.54 20.95 3 0 7.83 -999 ? O MLY A 62 >ASN~A 70 30.14 69.21 17.30 31.97 70.17 17.75 31.06 69.69 17.52 2 0 8.88 -999 ? O MLY A 62 >ALA.A 71 26.43 66.40 18.99 25.55 67.29 19.89 25.99 66.84 19.44 2 0 8.32 -999 ? CB MLY B 74 >LEU.A 72 27.17 65.70 14.24 27.98 67.59 13.54 27.58 66.64 13.89 3 0 6.84 -999 ? N MLY A 74 >ASP~A 73 22.04 63.20 13.89 21.49 64.21 12.08 21.77 63.71 12.98 2 0 3.93 -999 ? N MLY A 74 >GLU~A 75 21.22 61.22 7.94 20.58 60.29 9.76 20.90 60.75 8.85 2 0 3.75 -999 ? CB MLY A 74 >ALA~A 76 25.35 65.37 9.57 25.01 66.24 10.80 25.18 65.81 10.18 2 0 5.34 -999 ? C MLY A 74 >THR~A 77 28.43 63.28 10.40 29.03 62.22 12.21 28.73 62.75 11.31 2 0 4.32 -999 ? O MLY A 74 >LEU~A 78 27.22 60.69 6.46 27.01 58.51 6.75 27.11 59.60 6.60 3 0 3.70 -999 ? O MLY A 74 >ALA~A 79 28.12 64.99 5.36 27.06 66.07 5.68 27.59 65.53 5.52 2 0 6.73 -999 ? O MLY A 74 >CYH~A 80 31.45 65.91 6.94 30.91 66.94 9.48 31.18 66.43 8.21 2 0 7.96 -999 ? O MLY A 74 >PHE~A 81 33.17 61.01 5.85 33.97 59.59 8.11 33.57 60.30 6.98 3 0 7.84 -999 ? C MLY A 62 >GLY~A 82 32.00 65.42 1.69 31.98 64.60 1.78 31.99 65.01 1.74 1 0 7.29 -999 ? C MLY A 24 >ARG~A 83 35.93 64.91 -3.45 38.18 66.13 -1.71 37.05 65.52 -2.58 2 0 10.66 -999 ? O MLY A 24 >PHE~A 84 36.28 61.20 0.39 38.61 62.38 -0.64 37.44 61.79 -0.12 3 0 13.05 -999 ? CB MLY A 62 >TYR~A 85 28.37 60.39 2.63 25.64 59.92 3.02 27.00 60.15 2.82 3 0 7.11 -999 ? O MLY A 74 >ARG~A 86 27.32 65.35 -0.58 29.05 67.05 1.26 28.18 66.20 0.34 2 0 4.86 -999 ? N MLY A 24 >GLU~A 87 30.58 62.74 -5.64 32.10 64.15 -6.25 31.34 63.45 -5.95 2 0 11.38 -999 ? C MLY A 24 >ASP.A 88 33.78 57.58 -3.01 35.22 58.86 -3.84 34.50 58.22 -3.43 2 0 15.47 -999 ? C MLY A 24 >VAL.A 89 30.19 55.67 -1.46 30.47 55.22 0.68 30.33 55.45 -0.39 3 0 12.43 -999 ? O MLY A 74 >LEU.A 90 25.91 58.07 -1.96 24.79 58.48 -0.21 25.35 58.27 -1.09 3 0 11.18 -999 ? O MLY A 74 >LEU.A 91 27.41 57.45 -6.88 26.36 59.36 -7.12 26.89 58.40 -7.00 3 0 15.23 -999 ? N MLY A 24 >HIS.A 92 30.54 54.35 -7.21 30.75 55.63 -8.86 30.64 54.99 -8.03 3 0 19.06 -999 ? N MLY A 24 >PRO.A 93 25.29 50.67 -4.93 27.31 51.06 -4.00 26.30 50.87 -4.47 3 0 15.44 -999 ? CH1 MLY A 74 >GLU.A 94 27.46 47.04 -7.01 27.16 46.52 -9.04 27.31 46.78 -8.02 2 0 21.22 -999 ? CH1 MLY A 74 >ASN.A 95 33.12 50.51 -4.76 33.20 50.80 -6.88 33.16 50.66 -5.82 2 0 20.67 -999 ? CD MLY A 74 >ASN.A 96 34.52 46.95 -0.70 35.75 46.00 -2.11 35.14 46.47 -1.40 2 0 20.65 -999 ? CH1 MLY A 74 >ASP.A 97 36.79 52.53 -1.50 35.05 53.23 -2.51 35.92 52.88 -2.00 2 0 17.24 -999 ? O MLY A 74 >HIS~A 98 35.71 55.91 0.98 36.79 57.21 -0.26 36.25 56.56 0.36 3 0 13.95 -999 ? N MLY A 62 >GLN~A 99 35.87 48.74 4.22 33.95 47.93 3.70 34.91 48.34 3.96 2 0 15.32 -999 ? CE MLY A 74 >ASN~A 100 35.39 54.31 8.52 36.77 53.25 9.74 36.08 53.78 9.13 2 0 8.96 -999 ? N MLY A 62 >ILE~A 101 32.07 56.25 4.55 32.10 57.51 3.75 32.09 56.88 4.15 3 0 9.41 -999 ? O MLY A 74 >ARG~A 102 31.62 50.86 1.27 30.89 51.92 -1.52 31.25 51.39 -0.12 2 0 14.85 -999 ? CD MLY A 74 >ASN~A 103 31.08 50.33 8.95 31.55 48.32 8.47 31.32 49.33 8.71 2 0 11.65 -999 ? CE MLY A 74 >PHE~A 104 28.89 56.32 10.76 27.78 58.26 12.46 28.34 57.29 11.61 3 0 4.51 -999 ? CG MLY A 74 >MET?A 105 25.89 54.34 7.17 26.82 54.73 3.18 26.35 54.53 5.17 2 0 8.14 -999 ? CD MLY A 74 >VAL~A 106 24.48 51.01 8.39 24.73 49.02 7.47 24.61 50.02 7.93 3 0 6.13 -999 ? CH1 MLY A 74 >THR~A 107 25.20 50.86 12.13 26.67 49.24 12.18 25.93 50.05 12.15 2 0 7.36 -999 ? CH2 MLY A 74 >GLY~A 108 25.58 54.58 12.98 25.99 53.97 13.31 25.79 54.28 13.14 1 0 3.48 -999 ? CE MLY A 74 >TRP.A 109 25.47 59.22 16.16 29.31 59.98 15.67 27.39 59.60 15.92 3 0 5.07 -999 ? N MLY A 74 >GLU.A 110 22.82 52.58 18.17 21.77 51.84 19.84 22.30 52.21 19.00 2 0 8.23 -999 ? CH2 MLY A 74 >GLY.A 111 28.26 50.77 16.12 28.37 51.47 16.47 28.31 51.12 16.30 1 0 8.78 -999 ? CH2 MLY A 74 >ILE^A 112 30.79 54.82 16.90 32.00 55.26 16.08 31.39 55.04 16.49 3 0 9.91 -999 ? CA MLY A 74 >GLN^A 113 31.67 50.94 21.42 31.18 48.89 21.15 31.42 49.92 21.29 2 0 11.99 -999 ? CH2 MLY B 8 >PHE^A 114 36.35 56.87 19.74 36.13 58.08 17.22 36.24 57.47 18.48 3 0 7.03 -999 ? N MLY A 62 >GLU.A 115 39.73 50.96 22.43 41.29 49.51 22.31 40.51 50.24 22.37 2 0 5.86 -999 ? OXT MLY B 122 >THR.A 116 40.44 56.69 24.00 42.52 56.12 23.67 41.48 56.41 23.83 2 0 8.40 -999 ? N MLY B 122 >SER.A 117 39.41 60.26 23.22 38.35 62.33 23.86 38.88 61.30 23.54 2 0 9.96 -999 ? O MLY A 62 >ALA.A 118 40.81 61.43 19.84 40.32 60.83 18.49 40.56 61.13 19.16 2 0 5.42 -999 ? N MLY A 62 >LEU^A 119 39.03 65.65 19.06 39.22 65.65 16.91 39.12 65.65 17.98 3 0 4.95 -999 ? O MLY A 62 >THR^A 120 40.55 67.75 22.80 41.59 67.47 24.68 41.07 67.61 23.74 2 0 6.30 -999 ? N MLY A 122 >ALA^A 121 39.36 71.36 22.28 38.13 71.97 22.90 38.75 71.66 22.59 2 0 3.34 -999 ? N MLY A 122 >MET?B 1 37.53 44.04 39.32 38.03 43.61 36.06 37.78 43.82 37.69 2 0 3.62 -999 ? CB MLY B 8 >ALA.B 2 34.29 45.49 40.70 33.27 46.28 39.88 33.78 45.88 40.29 2 0 7.08 -999 ? CA MLY B 8 >LEU.B 3 31.44 41.64 40.50 29.58 42.49 39.80 30.51 42.07 40.15 3 0 6.66 -999 ? N MLY B 8 >GLY.B 4 35.22 39.73 42.34 35.38 40.03 41.60 35.29 39.88 41.97 1 0 7.02 -999 ? N MLY B 8 >PHE.B 5 40.35 36.44 41.30 42.75 35.78 40.02 41.55 36.11 40.66 3 0 9.56 -999 ? N MLY B 8 >GLY.B 6 38.14 36.80 37.45 37.62 37.32 37.81 37.88 37.06 37.63 1 0 5.28 -999 ? N MLY B 8 >MET?B 7 34.84 38.68 37.15 32.42 37.28 40.37 33.63 37.98 38.76 2 0 6.32 -999 ? N MLY B 8 >MET?B 9 31.64 43.25 33.47 29.43 42.46 35.83 30.54 42.86 34.65 2 0 4.51 -999 ? C MLY B 8 >GLU~B 10 31.78 41.71 27.49 30.50 40.76 26.15 31.14 41.23 26.82 2 0 7.59 -999 ? O MLY B 8 >LEU~B 11 32.49 47.09 27.30 32.41 49.21 26.83 32.45 48.15 27.06 3 0 7.47 -999 ? CH2 MLY B 8 >GLN~B 12 29.06 44.06 22.44 29.07 45.94 21.43 29.06 45.00 21.94 2 0 12.75 -999 ? CH2 MLY B 8 >GLN~B 13 25.40 41.62 28.10 24.09 40.97 26.54 24.75 41.30 27.32 2 0 11.07 -999 ? CH1 MLY B 24 >PHE~B 14 26.66 48.42 30.29 25.63 50.79 31.37 26.15 49.60 30.83 3 0 8.98 -999 ? C MLY B 24 >LEU~B 15 26.99 48.96 24.76 28.54 50.51 25.09 27.77 49.74 24.92 3 0 12.22 -999 ? O MLY B 62 >ASP~B 16 23.80 44.70 23.77 25.17 44.50 22.16 24.49 44.60 22.97 2 0 13.71 -999 ? CH1 MLY B 24 >ALA~B 17 21.33 46.05 27.26 21.80 45.54 28.61 21.57 45.80 27.93 2 0 7.29 -999 ? CB MLY B 24 >LEU~B 18 22.60 50.67 27.61 22.74 52.75 28.19 22.67 51.71 27.90 3 0 8.31 -999 ? C MLY B 24 >ALA~B 19 20.16 50.02 23.89 21.00 49.51 22.70 20.58 49.77 23.29 2 0 11.08 -999 ? N MLY B 24 >SER~B 20 17.33 47.50 24.42 16.39 45.28 24.61 16.86 46.39 24.51 2 0 6.07 -999 ? CH1 MLY B 24 >SER~B 21 15.94 48.44 27.85 14.67 46.35 27.86 15.30 47.40 27.86 2 0 3.49 -999 ? CH1 MLY B 24 >PRO~B 22 16.32 52.74 27.31 17.20 51.19 28.71 16.76 51.97 28.01 3 0 5.08 -999 ? N MLY B 24 >GLU~B 23 12.74 50.72 31.32 12.95 50.05 29.29 12.85 50.39 30.31 2 0 4.43 -999 ? N MLY B 24 >ILE~B 25 20.68 50.78 32.67 21.82 49.93 32.20 21.25 50.36 32.43 3 0 4.10 -999 ? C MLY B 24 >GLU~B 26 19.70 48.88 38.52 17.93 49.92 39.10 18.81 49.40 38.81 2 0 4.67 -999 ? O MLY B 24 >PHE~B 27 24.71 55.16 39.77 27.07 56.48 40.45 25.89 55.82 40.11 3 0 8.25 -999 ? CH2 MLY B 62 >GLU~B 28 24.76 50.56 42.51 22.83 51.46 42.31 23.79 51.01 42.41 2 0 9.44 -999 ? O MLY B 24 >THR~B 29 25.76 48.60 36.86 24.37 47.26 35.93 25.07 47.93 36.40 2 0 6.35 -999 ? O MLY B 24 >THR~B 30 27.07 51.56 34.89 26.16 53.36 34.14 26.62 52.46 34.51 2 0 7.99 -999 ? C MLY B 62 >MET?B 31 29.72 52.18 37.57 30.34 55.29 38.59 30.03 53.73 38.08 2 0 4.06 -999 ? CH2 MLY B 62 >ALA~B 32 30.88 48.53 37.58 30.02 47.31 37.88 30.45 47.92 37.73 2 0 7.57 -999 ? C MLY B 8 >VAL~B 33 31.24 48.60 33.81 29.88 48.28 32.14 30.56 48.44 32.98 3 0 7.32 -999 ? C MLY B 8 >ILE~B 34 32.63 53.31 34.18 32.33 54.67 33.88 32.48 53.99 34.03 3 0 4.66 -999 ? CB MLY B 62 >GLU~B 35 34.52 51.56 38.96 34.00 50.93 40.92 34.26 51.25 39.94 2 0 5.11 -999 ? CH2 MLY B 62 >ASP~B 36 35.19 46.31 34.94 34.66 45.41 36.76 34.93 45.86 35.85 2 0 4.28 -999 ? CA MLY B 8 >ASN~B 37 35.63 48.72 30.63 34.79 46.79 30.49 35.21 47.76 30.56 2 0 3.77 -999 ? CE MLY B 8 >TYR^B 38 36.69 53.05 30.48 35.04 52.48 28.30 35.87 52.77 29.39 3 0 5.83 -999 ? N MLY B 122 >ASP^B 39 42.69 53.96 33.46 43.56 52.07 33.83 43.12 53.02 33.65 2 0 3.47 -999 ? CE MLY B 122 >PHE^B 40 38.16 58.64 36.54 37.25 61.18 37.30 37.71 59.91 36.92 3 0 3.65 -999 ? CE MLY B 62 >THR.B 41 41.58 60.56 35.47 43.22 60.30 34.08 42.40 60.43 34.78 2 0 9.38 -999 ? CE MLY B 62 >PRO.B 42 41.61 63.98 38.26 40.28 63.15 36.64 40.95 63.56 37.45 3 0 8.31 -999 ? CE MLY B 62 >ALA.B 43 38.81 66.39 34.18 38.49 65.70 32.85 38.65 66.05 33.52 2 0 7.95 -999 ? N MLY B 62 >ALA.B 44 37.08 69.76 34.31 37.76 71.14 34.34 37.42 70.45 34.32 2 0 11.60 -999 ? N MLY B 62 >PHE^B 45 32.41 67.94 32.74 30.54 66.65 34.43 31.48 67.30 33.58 3 0 6.77 -999 ? N MLY B 62 >THR^B 46 31.12 72.42 31.46 31.33 74.42 30.65 31.23 73.42 31.05 2 0 12.22 -999 ? O MLY A 122 >ASN^B 47 27.42 70.04 32.28 25.65 68.83 32.10 26.53 69.44 32.19 2 0 9.61 -999 ? CE MLY B 74 >GLY.B 48 25.20 73.88 30.03 25.85 73.90 30.58 25.53 73.89 30.31 1 0 9.84 -999 ? CH2 MLY B 74 >ASN.B 49 23.47 76.98 33.24 22.83 78.19 31.60 23.15 77.59 32.42 2 0 12.43 -999 ? CH2 MLY B 74 >THR^B 50 26.89 74.26 35.36 26.57 72.46 36.52 26.73 73.36 35.94 2 0 13.27 -999 ? N MLY B 62 >GLN^B 51 32.90 75.26 35.08 34.20 74.82 36.74 33.55 75.04 35.91 2 0 14.26 -999 ? N MLY B 62 >ASN^B 52 32.27 69.75 36.90 30.16 69.54 36.75 31.21 69.65 36.83 2 0 9.30 -999 ? N MLY B 62 >ASP.B 53 36.90 72.13 39.51 36.71 74.22 39.61 36.81 73.17 39.56 2 0 14.82 -999 ? N MLY B 62 >ALA.B 54 38.57 68.45 37.99 40.05 68.39 37.62 39.31 68.42 37.80 2 0 10.98 -999 ? N MLY B 62 >ASN.B 55 38.92 66.31 41.89 40.39 64.78 41.54 39.65 65.54 41.71 2 0 9.10 -999 ? CH1 MLY B 62 >GLU.B 56 34.79 70.27 42.03 34.38 72.35 41.69 34.58 71.31 41.86 2 0 13.53 -999 ? N MLY B 62 >ASN~B 57 30.38 66.38 39.83 29.36 67.72 41.11 29.87 67.05 40.47 2 0 9.86 -999 ? N MLY B 62 >ASN~B 58 34.70 61.95 40.34 36.53 63.03 40.51 35.62 62.49 40.42 2 0 6.09 -999 ? CE MLY B 62 >GLY~B 59 30.66 60.27 39.03 30.84 61.00 38.64 30.75 60.63 38.84 1 0 4.54 -999 ? CB MLY B 62 >SER~B 60 29.03 62.58 36.48 27.32 63.87 37.66 28.17 63.22 37.07 2 0 6.73 -999 ? N MLY B 62 >CYH~B 61 32.41 63.19 34.88 35.13 63.79 34.58 33.77 63.49 34.73 2 0 3.95 -999 ? N MLY B 62 >ILE~B 63 28.01 59.00 33.63 26.73 58.33 34.06 27.37 58.66 33.84 3 0 4.40 -999 ? C MLY B 62 >PHE~B 64 28.31 63.72 31.16 25.83 64.49 32.22 27.07 64.10 31.69 3 0 7.08 -999 ? C MLY B 62 >ALA~B 65 33.18 60.67 29.38 34.40 60.57 30.28 33.79 60.62 29.83 2 0 3.76 -999 ? O MLY B 62 >PHE~B 66 30.60 55.00 29.74 29.51 52.48 29.11 30.05 53.74 29.43 3 0 5.90 -999 ? O MLY B 62 >GLY~B 67 28.87 58.51 26.85 29.69 58.62 26.74 29.28 58.56 26.80 1 0 6.29 -999 ? O MLY B 62 >LEU~B 68 32.29 61.43 24.94 31.84 63.51 24.68 32.07 62.47 24.81 3 0 8.48 -999 ? O MLY B 62 >LEU~B 69 34.51 56.56 25.10 36.54 57.14 25.63 35.53 56.85 25.36 3 0 7.96 -999 ? O MLY B 62 >ASN~B 70 30.13 54.13 24.42 31.69 53.01 25.29 30.91 53.57 24.86 2 0 8.91 -999 ? O MLY B 62 >ALA.B 71 28.67 57.51 21.20 28.91 57.01 19.75 28.79 57.26 20.47 2 0 9.54 -999 ? N MLY B 74 >LEU.B 72 25.72 57.02 24.99 26.14 55.06 25.84 25.93 56.04 25.42 3 0 6.95 -999 ? N MLY B 74 >ASP~B 73 21.46 59.31 21.73 20.01 57.92 22.39 20.74 58.62 22.06 2 0 3.99 -999 ? N MLY B 74 >GLU~B 75 16.63 57.59 26.14 14.88 56.89 25.11 15.75 57.24 25.62 2 0 6.95 -999 ? C MLY B 74 >ALA~B 76 20.99 56.58 26.76 21.77 55.90 25.64 21.38 56.24 26.20 2 0 5.32 -999 ? C MLY B 74 >THR~B 77 23.44 58.78 28.70 24.98 60.13 28.02 24.21 59.46 28.36 2 0 4.42 -999 ? O MLY B 74 >LEU~B 78 19.44 60.66 30.79 19.12 62.78 30.75 19.28 61.72 30.77 3 0 3.74 -999 ? O MLY B 74 >ALA~B 79 19.70 56.22 31.54 19.24 55.29 30.43 19.47 55.75 30.99 2 0 6.54 -999 ? O MLY B 74 >CYH~B 80 23.25 55.38 32.71 24.85 54.85 30.50 24.05 55.11 31.60 2 0 7.98 -999 ? O MLY B 74 >PHE~B 81 23.24 59.85 35.52 25.26 61.66 34.70 24.25 60.75 35.11 3 0 7.86 -999 ? C MLY B 62 >GLY~B 82 19.90 54.76 36.77 19.85 55.60 36.82 19.88 55.18 36.80 1 0 6.89 -999 ? C MLY B 24 >ARG~B 83 17.06 52.94 42.37 15.18 50.49 42.58 16.12 51.72 42.48 2 0 8.66 -999 ? O MLY B 24 >PHE~B 84 21.86 58.99 41.10 23.58 58.07 43.12 22.72 58.53 42.11 3 0 -11.91 -999 ? CH2 MLY B 62s >TYR~B 85 17.45 60.05 34.30 15.87 60.80 32.12 16.66 60.42 33.21 3 0 7.07 -999 ? O MLY B 74 >ARG~B 86 14.82 54.53 35.00 16.07 52.67 37.11 15.45 53.60 36.05 2 0 5.23 -999 ? C MLY B 24 >GLU~B 87 13.65 56.14 41.49 14.20 54.73 43.00 13.92 55.44 42.24 2 0 8.46 -999 ? O ACT B 201 >ASP.B 88 17.24 61.46 42.46 17.89 60.10 43.95 17.56 60.78 43.21 2 0 9.75 -999 ? O ACT B 201 >VAL.B 89 15.38 63.70 39.20 16.97 64.59 37.95 16.17 64.14 38.57 3 0 11.30 -999 ? O ACT B 201 >LEU.B 90 12.23 61.44 36.14 12.91 61.47 34.06 12.57 61.46 35.10 3 0 11.11 -999 ? CE MLY B 74 >LEU.B 91 9.99 60.91 40.97 9.43 58.92 40.28 9.71 59.92 40.63 3 0 5.19 -999 ? O ACT B 201 >HIS.B 92 11.38 63.76 43.77 10.94 61.89 44.62 11.16 62.83 44.19 3 0 -4.17 -999 ? O ACT B 201s >PRO.B 93 8.93 67.94 39.15 11.09 67.58 39.68 10.01 67.76 39.42 3 0 9.95 -999 ? O ACT B 201 >GLU.B 94 9.31 71.94 41.65 7.67 72.86 42.69 8.49 72.40 42.17 2 0 13.04 -999 ? O ACT B 201 >ASN.B 95 14.78 67.83 44.14 13.59 67.13 45.76 14.19 67.48 44.95 2 0 8.46 -999 ? CH3 ACT B 201 >ASN.B 96 18.33 72.01 43.97 16.76 73.38 43.62 17.55 72.70 43.80 2 0 15.76 -999 ? CH3 ACT B 201 >ASP.B 97 19.80 66.27 44.33 17.96 65.40 43.72 18.88 65.84 44.02 2 0 11.15 -999 ? CH3 ACT B 201 >HIS~B 98 21.23 63.75 41.32 21.18 62.33 42.87 21.20 63.04 42.10 3 0 -13.67 -999 ? N MLY B 62s >GLN~B 99 22.76 71.43 40.42 20.90 72.17 39.64 21.83 71.80 40.03 2 0 14.66 -999 ? CE MLY B 74 >ASN~B 100 25.94 66.79 36.20 27.63 68.01 36.56 26.78 67.40 36.38 2 0 8.96 -999 ? N MLY B 62 >ILE~B 101 20.96 64.31 36.18 20.53 62.93 36.52 20.74 63.62 36.35 3 0 9.35 -999 ? O MLY B 74 >ARG~B 102 17.94 68.96 39.08 15.47 67.46 40.20 16.70 68.21 39.64 2 0 11.58 -999 ? O ACT B 201 >ASN~B 103 22.84 71.08 33.57 22.64 72.91 34.67 22.74 71.99 34.12 2 0 11.00 -999 ? CH2 MLY B 74 >PHE~B 104 23.17 65.64 29.74 23.81 64.08 27.49 23.49 64.86 28.61 3 0 4.50 -999 ? CG MLY B 74 >MET?B 105 18.33 67.22 30.36 16.22 65.74 33.68 17.27 66.48 32.02 2 0 7.32 -999 ? CE MLY B 74 >VAL~B 106 18.06 70.82 29.16 17.56 72.63 30.33 17.81 71.73 29.75 3 0 5.45 -999 ? CH2 MLY B 74 >THR~B 107 21.15 71.38 26.97 22.10 72.88 28.23 21.63 72.13 27.60 2 0 6.47 -999 ? CH2 MLY B 74 >GLY~B 108 22.25 67.81 26.16 22.74 68.43 26.32 22.50 68.12 26.24 1 0 3.83 -999 ? CH2 MLY B 74 >TRP.B 109 24.86 63.48 23.67 27.75 62.74 26.25 26.31 63.11 24.96 3 0 5.23 -999 ? N MLY B 74 >GLU.B 110 23.26 71.41 22.75 23.04 73.26 23.82 23.15 72.34 23.28 2 0 7.06 -999 ? CH2 MLY B 74 >GLY.B 111 26.15 71.86 26.33 26.53 71.18 26.10 26.34 71.52 26.21 1 0 8.53 -999 ? CH2 MLY B 74 >ILE^B 112 28.87 67.92 27.19 29.12 67.39 28.55 29.00 67.65 27.87 3 0 10.01 -999 ? CG MLY B 74 >GLN^B 113 34.21 72.46 26.24 34.44 73.07 24.21 34.32 72.76 25.23 2 0 6.54 -999 ? O MLY A 122 >PHE^B 114 34.96 66.23 29.03 33.37 64.42 30.44 34.17 65.32 29.73 3 0 7.09 -999 ? N MLY B 62 >GLU.B 115 40.52 71.85 30.41 41.26 72.74 32.21 40.89 72.30 31.31 2 0 9.97 -999 ? OXT MLY A 122 >THR.B 116 40.63 67.10 28.80 42.25 66.57 30.08 41.44 66.84 29.44 2 0 10.67 -999 ? N MLY A 122 >SER.B 117 39.80 63.38 28.58 41.71 62.37 27.53 40.75 62.88 28.06 2 0 11.48 -999 ? O MLY B 62 >ALA.B 118 38.75 61.45 31.66 37.43 61.87 32.37 38.09 61.66 32.02 2 0 5.56 -999 ? N MLY B 62 >LEU^B 119 37.31 57.25 30.28 35.82 56.88 31.83 36.56 57.06 31.06 3 0 4.94 -999 ? O MLY B 62 >THR^B 120 41.12 55.44 28.71 43.19 55.99 28.34 42.15 55.72 28.52 2 0 6.32 -999 ? N MLY B 122 >ALA^B 121 40.14 51.83 27.89 39.81 51.26 26.50 39.97 51.55 27.19 2 0 3.33 -999 ? N MLY B 122