REMARK SOURCE hebe.pdb HEADER METAL BINDING PROTEIN 10-JAN-08 3BWW COMPND PROTEIN OF UNKNOWN FUNCTION DUF692/COG3220; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 62-367; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HAEMOPHILUS SOMNUS; SOURCE 3 ORGANISM_TAXID: 205914; SOURCE 4 STRAIN: 129PT; SOURCE 5 GENE: YP_719350.1, HS_1138; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 29 16 HET MSE A 39 8 HET MSE A 82 8 HET MSE A 110 16 HET MSE A 151 8 HET MSE A 264 8 HET FE A 307 1 HET FE A 308 1 HET CAC A 309 5 HET EDO A 310 4 HET EDO A 311 4 SITE 1 AC1 7 HIS A 59 HIS A 94 GLU A 138 FE A 308 SITE 1 AC2 7 GLU A 138 ASP A 171 HIS A 203 GLU A 270 SITE 1 AC3 9 HIS A 94 GLU A 138 ASP A 171 ASN A 174 SITE 1 AC4 2 THR A 140 GLU A 153 SITE 1 AC5 3 LYS A 298 HOH A 383 HOH A 422 >GLY.A 0 32.91 51.85 28.76 33.24 51.43 29.44 33.07 51.64 29.10 1 0 22.51 -999 ? FE FE A 307 >MET?A 1 35.04 51.86 26.62 33.29 54.80 25.01 34.17 53.33 25.82 2 0 22.64 -999 ? FE FE A 308 >ARG.A 2 33.69 47.76 24.61 32.02 48.79 26.99 32.85 48.27 25.80 2 0 19.09 -999 ? FE FE A 307 >GLN.A 3 40.54 52.48 22.66 40.85 54.53 22.79 40.70 53.51 22.73 2 0 20.05 -999 ? O1 EDO A 311 >GLY.A 4 42.73 49.58 20.33 42.11 49.11 20.20 42.42 49.35 20.26 1 0 16.51 -999 ? FE FE A 308 >ALA^A 5 44.11 46.03 20.57 45.59 45.90 20.42 44.85 45.97 20.49 2 0 15.04 -999 ? FE FE A 308 >GLY^A 6 42.54 43.11 22.57 42.92 42.82 21.94 42.73 42.97 22.25 1 0 12.98 -999 ? FE FE A 308 >LEU^A 7 43.70 39.12 24.33 45.09 37.54 24.22 44.39 38.33 24.27 3 0 13.35 -999 ? FE FE A 308 >GLY^A 8 39.86 36.72 23.53 40.53 36.75 24.03 40.20 36.73 23.78 1 0 10.51 -999 ? FE FE A 308 >TYR.A 9 37.96 35.41 29.32 38.11 34.46 31.92 38.03 34.94 30.62 3 0 16.70 -999 ? FE FE A 307 >ARG~A 10 41.23 29.74 24.64 44.37 29.64 24.16 42.80 29.69 24.40 2 0 12.59 -999 ? C1 CAC A 309 >ASP~A 12 43.01 27.52 29.79 42.93 27.99 27.75 42.97 27.76 28.77 2 0 15.30 -999 ? C1 CAC A 309 >LEU~A 13 43.94 33.02 29.05 45.01 32.58 27.23 44.48 32.80 28.14 3 0 15.91 -999 ? C1 CAC A 309 >ALA~A 14 42.03 33.33 33.42 40.90 32.57 34.18 41.47 32.95 33.80 2 0 20.46 -999 ? C1 CAC A 309 >GLU~A 15 45.65 31.41 36.94 47.16 30.08 37.60 46.40 30.74 37.27 2 0 25.61 -999 ? C1 CAC A 309 >GLY~A 16 46.92 35.96 33.10 46.13 35.97 33.38 46.53 35.97 33.24 1 0 21.83 -999 ? C1 CAC A 309 >PHE~A 17 42.32 37.59 30.58 42.18 37.70 27.81 42.25 37.65 29.20 3 0 16.69 -999 ? FE FE A 308 >LEU~A 18 42.80 37.10 37.43 40.95 36.17 38.00 41.87 36.63 37.71 3 0 24.60 -999 ? C1 CAC A 309 >GLN~A 19 47.72 37.63 37.98 49.34 36.32 38.23 48.53 36.97 38.11 2 0 27.47 -999 ? C1 CAC A 309 >LEU~A 20 45.30 42.46 33.26 45.93 41.78 31.27 45.61 42.12 32.26 3 0 21.65 -999 ? FE FE A 308 >ASN.A 22 45.14 49.07 34.00 47.15 49.02 33.33 46.14 49.04 33.67 2 0 25.98 -999 ? FE FE A 308 >ASN.A 23 41.95 47.70 29.92 41.21 49.65 29.64 41.58 48.68 29.78 2 0 21.77 -999 ? FE FE A 308 >ASP.A 24 47.49 50.32 29.82 46.73 51.80 31.20 47.11 51.06 30.51 2 0 25.68 -999 ? O1 EDO A 311 >ARG.A 25 50.84 44.32 27.76 53.15 42.31 27.57 51.99 43.32 27.66 2 0 22.43 -999 ? FE FE A 308 >ILE.A 26 44.78 42.87 27.61 45.15 41.93 26.60 44.96 42.40 27.11 3 0 17.16 -999 ? FE FE A 308 >GLN.A 27 44.30 48.46 24.92 44.56 49.93 23.43 44.43 49.20 24.18 2 0 18.95 -999 ? FE FE A 308 >PHE.A 28 38.80 45.21 23.30 39.63 44.75 20.72 39.22 44.98 22.01 3 0 12.81 -999 ? FE FE A 308 >MET?A 29 38.51 41.20 25.68 37.43 39.66 29.58 37.97 40.43 27.63 2 0 16.38 -999 ? FE FE A 307 >GLU.A 30 35.20 38.46 21.43 35.78 37.85 19.54 35.49 38.16 20.48 2 0 6.42 -999 ? FE FE A 307 >ILE.A 31 33.00 36.68 26.46 32.76 36.03 27.02 32.88 36.36 26.74 3 0 12.43 -999 ? FE FE A 307 >ALA~A 32 30.94 34.27 23.25 31.28 32.97 22.51 31.11 33.62 22.88 2 0 8.51 -999 ? FE FE A 307 >PRO~A 33 26.79 35.59 23.07 28.01 34.23 24.41 27.40 34.91 23.74 3 0 11.22 -999 ? FE FE A 307 >GLU~A 34 26.73 29.95 21.77 26.85 31.83 20.84 26.79 30.89 21.31 2 0 9.72 -999 ? FE FE A 307 >ASN~A 35 31.87 30.38 26.23 32.58 29.17 24.62 32.23 29.78 25.43 2 0 11.49 -999 ? FE FE A 307 >TRP~A 36 29.43 35.76 30.59 25.58 36.23 31.23 27.51 35.99 30.91 3 0 17.62 -999 ? FE FE A 307 >ILE~A 37 24.86 30.77 28.31 23.70 30.95 27.56 24.28 30.86 27.93 3 0 16.82 -999 ? FE FE A 307 >MET?A 39 30.11 28.98 32.79 32.00 32.74 32.15 31.05 30.86 32.47 2 0 17.83 -999 ? FE FE A 307 >GLY~A 40 30.08 27.57 36.30 30.29 28.32 36.03 30.18 27.95 36.16 1 0 23.16 -999 ? FE FE A 307 >GLY~A 41 29.87 29.77 39.36 30.53 29.52 38.95 30.20 29.65 39.15 1 0 25.60 -999 ? FE FE A 307 >PHE~A 42 35.90 29.66 40.93 38.26 30.87 41.65 37.08 30.26 41.29 3 0 27.22 -999 ? C1 CAC A 309 >ALA~A 43 34.46 30.42 36.13 34.10 29.48 35.02 34.28 29.95 35.57 2 0 21.13 -999 ? FE FE A 307 >ARG~A 44 29.52 35.03 34.64 26.76 33.91 33.89 28.14 34.47 34.26 2 0 20.62 -999 ? FE FE A 307 >TYR~A 45 34.14 35.04 41.45 35.04 36.75 43.34 34.59 35.89 42.40 3 0 27.96 -999 ? FE FE A 307 >GLN~A 46 37.95 32.69 37.97 39.14 31.14 37.12 38.54 31.91 37.54 2 0 23.11 -999 ? C1 CAC A 309 >PHE~A 47 33.93 36.60 32.22 33.41 38.18 30.03 33.67 37.39 31.13 3 0 16.89 -999 ? FE FE A 307 >ASP~A 48 32.13 38.72 37.12 30.35 38.22 36.09 31.24 38.47 36.61 2 0 22.19 -999 ? FE FE A 307 >LYS~A 49 36.36 39.88 38.22 39.99 40.36 42.01 38.17 40.12 40.12 2 0 28.83 -999 ? FE FE A 307 >VAL~A 50 38.46 40.37 35.06 39.64 39.08 33.79 39.05 39.72 34.42 3 0 21.29 -999 ? FE FE A 307 >ALA~A 51 35.57 42.47 33.50 34.17 41.91 33.27 34.87 42.19 33.39 2 0 20.21 -999 ? FE FE A 307 >GLU.A 52 35.07 44.17 38.57 35.50 43.42 40.54 35.29 43.79 39.56 2 0 27.61 -999 ? FE FE A 307 >LYS.A 53 39.30 46.03 34.61 41.03 45.45 39.42 40.17 45.74 37.02 2 0 28.02 -999 ? FE FE A 308 >ILE.A 54 39.93 43.49 30.72 41.27 43.90 30.29 40.60 43.69 30.50 3 0 19.16 -999 ? FE FE A 308 >PRO.A 55 37.36 47.70 28.41 36.71 45.78 29.32 37.03 46.74 28.86 3 0 18.95 -999 ? FE FE A 308 >ILE^A 56 33.54 42.00 27.47 32.75 41.33 28.32 33.14 41.67 27.90 3 0 15.23 -999 ? FE FE A 307 >LEU^A 57 33.77 43.17 22.07 34.17 45.13 21.19 33.97 44.15 21.63 3 0 12.04 -999 ? FE FE A 307 >ILE^A 58 28.89 40.12 23.20 27.89 39.93 24.12 28.39 40.02 23.66 3 0 11.98 -999 ? FE FE A 307 >HIS.A 59 32.50 37.23 17.68 32.54 36.43 15.75 32.52 36.83 16.72 3 0 -3.47 -999 ? FE FE A 307s >GLY.A 60 28.62 35.06 19.31 29.06 35.20 18.65 28.84 35.13 18.98 1 0 7.05 -999 ? FE FE A 307 >LEU.A 61 29.65 30.58 18.36 31.61 30.63 19.37 30.63 30.61 18.86 3 0 6.60 -999 ? FE FE A 307 >SER.A 62 25.54 30.33 16.98 24.71 29.83 19.19 25.12 30.08 18.08 2 0 11.17 -999 ? FE FE A 307 >LEU.A 63 22.78 34.37 16.49 21.24 35.55 17.38 22.01 34.96 16.93 3 0 11.98 -999 ? FE FE A 307 >LEU.A 65 22.51 36.24 10.93 22.89 37.52 12.58 22.70 36.88 11.76 3 0 10.53 -999 ? C1 EDO A 310 >GLY.A 66 21.23 33.49 7.40 21.14 32.97 8.03 21.19 33.23 7.72 1 0 9.02 -999 ? O2 EDO A 310 >GLY.A 67 19.76 30.18 8.56 19.30 30.88 8.45 19.53 30.53 8.50 1 0 11.01 -999 ? O2 EDO A 310 >GLN.A 68 16.71 27.98 5.81 15.96 29.37 4.36 16.33 28.67 5.09 2 0 13.90 -999 ? O2 EDO A 310 >ALA.A 69 15.52 27.93 11.67 16.53 27.17 12.55 16.02 27.55 12.11 2 0 16.42 -999 ? O2 EDO A 310 >PRO.A 70 11.88 28.99 13.93 13.85 29.96 13.39 12.86 29.47 13.66 3 0 19.48 -999 ? O2 EDO A 310 >LEU.A 71 15.93 34.49 15.63 17.11 35.64 14.24 16.52 35.07 14.93 3 0 17.04 -999 ? C1 EDO A 310 >ASP~A 72 17.96 30.94 19.55 17.96 29.78 21.34 17.96 30.36 20.44 2 0 17.82 -999 ? FE FE A 307 >LEU~A 75 20.49 32.40 21.93 22.65 32.39 21.53 21.57 32.39 21.73 3 0 14.30 -999 ? FE FE A 307 >LEU~A 76 17.79 36.92 21.15 18.04 37.43 19.04 17.91 37.18 20.10 3 0 17.00 -999 ? FE FE A 307 >SER~A 77 17.77 37.16 25.71 15.40 36.82 25.96 16.59 36.99 25.84 2 0 21.75 -999 ? FE FE A 307 >SER~A 78 21.15 36.18 27.16 20.87 33.85 27.44 21.01 35.02 27.30 2 0 18.26 -999 ? FE FE A 307 >ILE~A 79 22.85 38.36 23.05 23.35 38.09 21.83 23.10 38.22 22.44 3 0 13.79 -999 ? FE FE A 307 >LYS~A 80 20.59 41.38 25.70 15.08 44.37 24.46 17.84 42.87 25.08 2 0 23.35 -999 ? FE FE A 307 >ALA~A 81 21.29 40.52 29.35 20.96 39.18 30.05 21.13 39.85 29.70 2 0 20.67 -999 ? FE FE A 307 >MET?A 82 25.09 40.55 28.78 26.58 37.07 26.83 25.84 38.81 27.81 2 0 14.50 -999 ? FE FE A 307 >ILE~A 83 24.00 44.20 25.65 23.71 44.57 24.31 23.85 44.39 24.98 3 0 17.50 -999 ? FE FE A 307 >GLN~A 85 26.34 41.75 33.87 26.32 39.75 34.64 26.33 40.75 34.25 2 0 22.11 -999 ? FE FE A 307 >TYR~A 86 29.37 42.14 31.00 29.37 39.86 32.49 29.37 41.00 31.75 3 0 18.96 -999 ? FE FE A 307 >ASN.A 87 28.08 48.76 30.68 27.69 50.80 30.20 27.88 49.78 30.44 2 0 23.46 -999 ? FE FE A 307 >THR.A 88 28.67 46.84 26.14 29.54 44.90 25.71 29.10 45.87 25.92 2 0 15.89 -999 ? FE FE A 307 >PRO.A 89 27.31 50.20 23.53 26.98 47.99 23.71 27.14 49.09 23.62 3 0 18.46 -999 ? FE FE A 307 >PHE.A 90 30.21 45.19 19.37 31.40 43.99 17.19 30.81 44.59 18.28 3 0 11.21 -999 ? FE FE A 307 >PHE.A 91 25.54 40.47 19.30 25.35 37.73 18.78 25.44 39.10 19.04 3 0 10.53 -999 ? FE FE A 307 >SER^A 92 28.51 40.45 16.22 30.93 40.13 16.21 29.72 40.29 16.22 2 0 6.55 -999 ? FE FE A 307 >ASP^A 93 26.42 36.45 15.34 26.33 34.33 15.88 26.37 35.39 15.61 2 0 7.53 -999 ? FE FE A 307 >HIS.A 94 30.00 33.68 12.83 31.49 33.73 14.31 30.74 33.71 13.57 3 0 3.22 -999 ? FE FE A 307s >LEU.A 95 25.97 34.16 7.32 25.51 36.22 6.64 25.74 35.19 6.98 3 0 4.90 -999 ? C1 EDO A 310 >SER.A 96 25.89 30.03 9.53 24.92 29.43 7.33 25.40 29.73 8.43 2 0 6.43 -999 ? O2 EDO A 310 >PRO.A 109 26.76 24.10 -2.40 26.60 24.84 -0.25 26.68 24.47 -1.33 3 0 9.98 -999 ? O2 EDO A 310 >MET?A 110 26.08 29.08 0.85 24.78 31.78 3.32 25.43 30.43 2.09 2 0 4.81 -999 ? O2 EDO A 310 >PRO.A 111 22.53 29.78 -1.65 24.69 30.37 -1.65 23.61 30.08 -1.65 3 0 8.48 -999 ? O2 EDO A 310 >PHE.A 112 27.81 34.39 -2.07 29.79 33.41 -0.48 28.80 33.90 -1.28 3 0 5.49 -999 ? O2 EDO A 310 >THR~A 113 21.91 35.22 -4.28 21.03 33.27 -4.13 21.47 34.25 -4.21 2 0 11.75 -999 ? O2 EDO A 310 >ASP~A 114 18.77 38.86 -4.86 17.73 40.57 -4.19 18.25 39.71 -4.53 2 0 15.85 -999 ? C1 EDO A 310 >GLU~A 115 15.68 33.62 -1.94 15.85 31.53 -2.21 15.77 32.57 -2.08 2 0 15.01 -999 ? O2 EDO A 310 >ALA~A 116 19.79 34.98 0.57 21.09 34.22 0.34 20.44 34.60 0.45 2 0 9.34 -999 ? O2 EDO A 310 >VAL~A 117 20.68 38.71 0.92 21.72 40.29 -0.23 21.20 39.50 0.34 3 0 10.58 -999 ? C1 EDO A 310 >LYS~A 118 17.00 39.61 1.56 17.64 43.03 -2.09 17.32 41.32 -0.26 2 0 16.02 -999 ? C1 EDO A 310 >HIS~A 119 16.48 34.18 4.63 15.94 32.87 6.18 16.21 33.53 5.40 3 0 13.41 -999 ? O2 EDO A 310 >THR~A 120 19.65 37.38 5.96 21.67 36.67 5.82 20.66 37.02 5.89 2 0 8.50 -999 ? C1 EDO A 310 >ALA~A 121 19.14 41.13 6.04 19.01 41.99 4.79 19.08 41.56 5.41 2 0 13.00 -999 ? C1 EDO A 310 >ALA~A 122 15.59 40.65 7.36 14.49 39.89 6.59 15.04 40.27 6.97 2 0 16.32 -999 ? C1 EDO A 310 >ARG~A 123 17.22 34.74 9.13 16.95 32.65 11.36 17.09 33.70 10.25 2 0 14.57 -999 ? O2 EDO A 310 >ILE~A 124 20.64 41.42 10.23 21.98 41.58 9.86 21.31 41.50 10.05 3 0 12.28 -999 ? C1 EDO A 310 >ARG~A 125 15.88 45.80 8.22 15.34 44.24 5.60 15.61 45.02 6.91 2 0 17.34 -999 ? C1 EDO A 310 >GLU~A 126 13.24 39.90 12.52 12.53 37.90 12.40 12.88 38.90 12.46 2 0 19.35 -999 ? C1 EDO A 310 >VAL~A 127 17.94 40.90 15.91 19.60 39.48 15.94 18.77 40.19 15.93 3 0 16.09 -999 ? FE FE A 307 >GLN~A 128 20.48 45.28 14.30 21.17 46.17 12.50 20.82 45.73 13.40 2 0 16.34 -999 ? O1 EDO A 310 >ASP~A 129 13.77 45.06 16.22 13.63 46.07 14.38 13.70 45.57 15.30 2 0 22.17 -999 ? C1 EDO A 310 >PHE~A 130 15.16 40.61 20.95 14.97 39.14 23.31 15.07 39.88 22.13 3 0 20.88 -999 ? FE FE A 307 >LEU~A 131 19.90 43.40 20.53 20.92 41.50 20.82 20.41 42.45 20.68 3 0 16.72 -999 ? FE FE A 307 >GLU~A 132 15.93 47.51 21.97 14.86 48.30 23.56 15.39 47.91 22.77 2 0 25.10 -999 ? FE FE A 307 >ILE.A 133 22.57 47.53 20.03 23.23 46.75 20.85 22.90 47.14 20.44 3 0 17.70 -999 ? FE FE A 307 >GLN.A 134 24.58 48.61 13.92 25.12 50.29 12.78 24.85 49.45 13.35 2 0 17.71 -999 ? O1 EDO A 310 >ILE.A 135 24.13 43.08 15.32 23.14 42.18 15.11 23.64 42.63 15.22 3 0 13.01 -999 ? FE FE A 307 >SER^A 136 27.90 43.67 13.01 29.50 45.50 13.49 28.70 44.58 13.25 2 0 11.86 -999 ? FE FE A 307 >VAL^A 137 28.14 40.58 10.67 26.67 39.95 9.12 27.41 40.26 9.89 3 0 7.89 -999 ? O1 EDO A 310 >GLU^A 138 33.60 37.83 11.56 34.39 36.21 12.74 34.00 37.02 12.15 2 0 -2.56 -999 ? FE FE A 307s >ASN.A 139 33.67 38.12 6.15 35.53 38.77 6.94 34.60 38.45 6.54 2 0 6.16 -999 ? O1 EDO A 310 >THR.A 140 33.55 33.68 7.48 31.87 33.08 8.77 32.71 33.38 8.13 2 0 -4.76 -999 ? C2 EDO A 310s >SER.A 141 35.28 30.85 5.61 37.39 30.64 6.69 36.34 30.74 6.15 2 0 4.62 -999 ? C2 CAC A 309 >TYR.A 142 32.18 30.07 1.51 32.89 31.30 -0.90 32.53 30.68 0.30 3 0 5.07 -999 ? O2 EDO A 310 >HIS.A 145 31.43 29.82 -4.85 30.97 31.78 -5.43 31.20 30.80 -5.14 3 0 9.41 -999 ? O2 EDO A 310 >SER.A 146 27.25 27.57 -4.97 24.90 27.80 -5.22 26.08 27.68 -5.10 2 0 11.28 -999 ? O2 EDO A 310 >THR.A 148 23.65 29.45 -8.21 22.37 28.42 -6.81 23.01 28.94 -7.51 2 0 13.54 -999 ? O2 EDO A 310 >SER.A 149 25.48 32.45 -6.84 26.89 31.68 -4.98 26.18 32.07 -5.91 2 0 9.36 -999 ? O2 EDO A 310 >THR.A 150 24.87 35.73 -8.74 22.70 35.92 -8.68 23.79 35.82 -8.71 2 0 14.78 -999 ? O2 EDO A 310 >MET?A 151 27.44 37.74 -6.75 24.93 39.66 -3.89 26.19 38.70 -5.32 2 0 10.69 -999 ? C1 EDO A 310 >ASN~A 152 32.14 37.87 -5.78 32.50 39.91 -5.46 32.32 38.89 -5.62 2 0 10.76 -999 ? O1 EDO A 310 >GLU~A 153 32.39 36.26 0.93 34.07 35.70 2.12 33.23 35.98 1.52 2 0 -3.95 -999 ? O1 EDO A 310s >VAL~A 154 32.35 40.99 -0.80 33.68 42.55 -1.48 33.02 41.77 -1.14 3 0 8.40 -999 ? O1 EDO A 310 >GLU~A 155 29.74 42.23 -5.30 29.61 41.49 -7.33 29.67 41.86 -6.32 2 0 13.05 -999 ? O1 EDO A 310 >PHE~A 156 26.43 37.28 0.11 24.58 35.78 1.43 25.51 36.53 0.77 3 0 5.82 -999 ? C1 EDO A 310 >LEU~A 157 29.96 40.98 3.01 30.76 41.27 5.01 30.36 41.13 4.01 3 0 5.36 -999 ? O1 EDO A 310 >ASN~A 158 28.75 45.15 0.15 30.73 45.70 0.39 29.74 45.42 0.27 2 0 10.66 -999 ? O1 EDO A 310 >ALA~A 159 24.56 43.88 0.27 24.15 42.91 -0.82 24.35 43.39 -0.28 2 0 11.03 -999 ? O1 EDO A 310 >ILE~A 160 24.02 40.95 4.14 23.84 39.61 4.50 23.93 40.28 4.32 3 0 8.05 -999 ? C1 EDO A 310 >VAL~A 161 24.94 44.98 5.74 27.13 44.76 5.89 26.03 44.87 5.82 3 0 10.36 -999 ? O1 EDO A 310 >GLN~A 162 25.39 48.80 2.12 26.64 48.45 0.39 26.01 48.62 1.26 2 0 13.90 -999 ? O1 EDO A 310 >GLU~A 163 19.67 45.57 1.12 19.12 44.13 -0.28 19.40 44.85 0.42 2 0 14.91 -999 ? C1 EDO A 310 >ALA~A 164 20.10 45.42 7.29 20.69 44.20 7.95 20.39 44.81 7.62 2 0 13.62 -999 ? C1 EDO A 310 >ASN~A 165 21.07 49.97 8.06 22.02 51.81 8.76 21.55 50.89 8.41 2 0 18.79 -999 ? O1 EDO A 310 >CYH.A 166 24.41 47.06 10.25 24.57 44.40 9.34 24.49 45.73 9.80 2 0 11.74 -999 ? O1 EDO A 310 >GLY^A 167 28.19 46.95 10.74 27.77 46.27 10.55 27.98 46.61 10.65 1 0 13.12 -999 ? O1 EDO A 310 >ILE^A 168 31.65 45.03 8.07 31.89 44.63 6.64 31.77 44.83 7.36 3 0 9.58 -999 ? O1 EDO A 310 >HIS^A 169 33.52 40.93 13.62 34.71 39.71 14.84 34.12 40.32 14.23 3 0 5.52 -999 ? FE FE A 308 >LEU^A 170 36.88 43.27 8.80 37.84 43.50 6.84 37.36 43.38 7.82 3 0 9.55 -999 ? FE FE A 308 >ASP^A 171 37.56 37.56 10.15 39.04 36.21 10.94 38.30 36.88 10.55 2 0 3.28 -999 ? FE FE A 308s >VAL~A 172 41.29 39.22 7.60 42.57 40.81 8.38 41.93 40.02 7.99 3 0 8.53 -999 ? FE FE A 308 >ASN~A 173 42.41 34.66 9.15 44.11 35.23 10.26 43.26 34.95 9.70 2 0 7.63 -999 ? O2 CAC A 309 >ASN~A 174 37.48 34.70 7.22 37.25 33.77 9.15 37.36 34.24 8.18 2 0 -3.21 -999 ? O2 CAC A 309s >ILE~A 175 39.87 38.14 3.40 39.74 39.52 3.12 39.80 38.83 3.26 3 0 9.56 -999 ? O1 EDO A 310 >TYR~A 176 45.12 34.15 3.40 47.19 32.51 2.59 46.15 33.33 2.99 3 0 13.13 -999 ? C2 CAC A 309 >VAL~A 177 41.23 31.49 3.43 40.76 30.25 5.19 41.00 30.87 4.31 3 0 8.41 -999 ? C2 CAC A 309 >ASN~A 178 37.15 32.93 1.04 35.84 32.36 2.64 36.50 32.64 1.84 2 0 5.67 -999 ? C2 EDO A 310 >ALA~A 179 40.95 33.27 -1.64 41.82 34.51 -1.52 41.39 33.89 -1.58 2 0 12.55 -999 ? O1 EDO A 310 >VAL~A 180 43.18 30.21 -1.05 44.81 29.60 0.29 43.99 29.91 -0.38 3 0 14.03 -999 ? C2 CAC A 309 >ASN~A 181 39.30 27.48 -0.01 40.10 26.63 1.78 39.70 27.05 0.88 2 0 11.18 -999 ? C2 CAC A 309 >HIS~A 182 36.25 29.14 -2.53 35.24 28.07 -1.04 35.75 28.60 -1.78 3 0 9.31 -999 ? O2 EDO A 310 >GLY~A 183 40.46 31.35 -6.14 39.67 31.52 -5.95 40.07 31.44 -6.04 1 0 14.51 -999 ? C2 EDO A 310 >LEU.A 184 36.06 33.17 -6.33 34.85 31.63 -7.21 35.45 32.40 -6.77 3 0 12.10 -999 ? C2 EDO A 310 >LEU.A 185 37.09 37.12 -4.10 36.16 39.01 -3.93 36.63 38.07 -4.01 3 0 10.43 -999 ? O1 EDO A 310 >ASP~A 186 42.38 39.35 -5.61 44.38 40.04 -5.18 43.38 39.69 -5.40 2 0 17.12 -999 ? O1 EDO A 310 >PRO~A 187 43.65 37.72 -0.55 42.14 39.11 -1.52 42.89 38.42 -1.04 3 0 13.49 -999 ? O1 EDO A 310 >HIS~A 188 45.65 42.95 -2.17 47.50 42.57 -1.28 46.58 42.76 -1.73 3 0 13.35 -999 ? O2 EDO A 311 >VAL~A 189 40.00 43.16 -4.37 39.44 42.64 -6.43 39.72 42.90 -5.40 3 0 14.99 -999 ? O1 EDO A 310 >PHE~A 190 37.14 40.54 0.46 35.11 39.87 2.24 36.12 40.21 1.35 3 0 7.53 -999 ? O1 EDO A 310 >ILE~A 191 40.68 44.93 1.53 41.67 44.78 2.45 41.18 44.86 1.99 3 0 12.82 -999 ? O2 EDO A 311 >ASP~A 192 39.73 47.44 -3.33 41.85 47.59 -3.45 40.79 47.52 -3.39 2 0 12.75 -999 ? O2 EDO A 311 >ASN~A 193 35.08 45.74 -3.43 36.15 46.05 -5.22 35.61 45.90 -4.33 2 0 15.01 -999 ? O1 EDO A 310 >VAL~A 194 34.19 46.12 1.17 35.01 45.44 3.15 34.60 45.78 2.16 3 0 10.91 -999 ? O1 EDO A 310 >ASP~A 195 30.57 48.65 2.98 29.56 50.46 3.30 30.06 49.56 3.14 2 0 14.75 -999 ? O1 EDO A 310 >LEU~A 196 36.31 50.47 4.40 37.97 49.38 3.58 37.14 49.93 3.99 3 0 13.11 -999 ? O2 EDO A 311 >ARG.A 198 27.93 49.20 6.14 25.12 50.46 6.31 26.53 49.83 6.22 2 0 15.85 -999 ? O1 EDO A 310 >VAL^A 199 33.88 48.08 9.65 35.60 47.04 8.80 34.74 47.56 9.22 3 0 12.81 -999 ? FE FE A 308 >ASN^A 200 32.43 49.03 14.14 30.91 47.53 14.23 31.67 48.28 14.19 2 0 13.34 -999 ? FE FE A 308 >TYR^A 201 35.16 43.72 16.45 36.23 42.11 18.41 35.70 42.91 17.43 3 0 8.34 -999 ? FE FE A 308 >ILE^A 202 39.74 44.29 12.51 40.49 44.79 11.43 40.11 44.54 11.97 3 0 9.49 -999 ? FE FE A 308 >HIS^A 203 38.13 38.51 14.92 36.78 37.98 16.43 37.45 38.25 15.67 3 0 -3.41 -999 ? FE FE A 308s >ILE^A 204 44.52 39.83 12.85 45.65 40.26 12.70 45.08 40.05 12.77 3 0 9.20 -999 ? FE FE A 308 >ALA.A 205 45.12 35.40 13.83 44.40 34.10 13.82 44.76 34.75 13.83 2 0 7.57 -999 ? FE FE A 308 >GLY~A 248 52.75 36.51 7.16 51.93 36.68 7.11 52.34 36.59 7.14 1 0 16.88 -999 ? O2 CAC A 309 >VAL~A 250 47.76 37.78 6.47 46.38 36.44 7.53 47.07 37.11 7.00 3 0 11.92 -999 ? O2 CAC A 309 >TRP~A 251 52.42 42.21 9.45 50.58 42.27 12.98 51.50 42.24 11.21 3 0 13.44 -999 ? C1 EDO A 311 >ASP~A 252 50.99 41.81 4.17 53.07 41.63 4.77 52.03 41.72 4.47 2 0 12.90 -999 ? C1 EDO A 311 >LEU~A 253 45.48 40.96 4.60 45.08 40.25 2.70 45.28 40.61 3.65 3 0 13.74 -999 ? FE FE A 308 >LEU~A 254 46.41 43.40 9.42 45.58 43.86 11.34 46.00 43.63 10.38 3 0 12.38 -999 ? FE FE A 308 >GLU~A 255 50.63 46.27 7.72 52.60 47.11 7.59 51.62 46.69 7.65 2 0 7.67 -999 ? C1 EDO A 311 >TYR~A 256 45.74 45.96 1.22 44.82 46.53 -1.35 45.28 46.25 -0.07 3 0 10.09 -999 ? O2 EDO A 311 >THR~A 257 43.12 47.28 5.47 41.77 45.73 6.15 42.44 46.51 5.81 2 0 11.75 -999 ? O2 EDO A 311 >TYR~A 258 45.43 48.63 10.19 44.78 47.25 12.56 45.11 47.94 11.37 3 0 10.59 -999 ? O2 EDO A 311 >ALA~A 259 45.89 51.91 4.92 46.77 51.37 3.85 46.33 51.64 4.39 2 0 4.05 -999 ? O2 EDO A 311 >ARG.A 260 42.70 49.63 0.83 45.53 49.68 -0.39 44.11 49.66 0.22 2 0 7.65 -999 ? O2 EDO A 311 >LEU.A 261 39.97 51.64 8.12 39.47 49.65 8.72 39.72 50.64 8.42 3 0 11.27 -999 ? O2 EDO A 311 >SER.A 262 38.24 55.67 7.70 36.55 56.24 6.07 37.39 55.95 6.88 2 0 13.19 -999 ? O2 EDO A 311 >HIS.A 263 36.58 54.34 11.77 35.09 53.05 11.04 35.83 53.70 11.40 3 0 15.45 -999 ? O2 EDO A 311 >MET?A 264 40.86 52.65 13.55 43.34 50.58 13.35 42.10 51.62 13.45 2 0 11.66 -999 ? O2 EDO A 311 >PRO.A 265 38.52 49.00 12.89 38.95 50.40 14.57 38.74 49.70 13.73 3 0 14.12 -999 ? FE FE A 308 >PRO.A 266 37.27 48.42 18.79 38.95 48.09 17.39 38.11 48.25 18.09 3 0 13.43 -999 ? FE FE A 308 >THR^A 267 41.37 44.75 16.59 42.63 45.19 14.88 42.00 44.97 15.73 2 0 11.13 -999 ? FE FE A 308 >LEU^A 268 40.13 40.73 18.79 39.25 39.49 20.32 39.69 40.11 19.56 3 0 7.99 -999 ? FE FE A 308 >LEU^A 269 45.39 38.57 19.14 47.17 37.44 18.76 46.28 38.01 18.95 3 0 11.01 -999 ? FE FE A 308 >GLU.A 270 40.11 34.36 16.51 38.46 34.43 15.20 39.28 34.40 15.86 2 0 2.59 -999 ? FE FE A 308s >ARG.A 271 46.82 32.68 17.69 49.67 33.58 18.65 48.25 33.13 18.17 2 0 13.53 -999 ? C1 CAC A 309 >PRO.A 276 49.66 30.79 21.92 49.71 29.03 23.29 49.68 29.91 22.60 3 0 15.31 -999 ? C1 CAC A 309 >PRO~A 277 53.55 30.72 26.30 51.30 30.68 26.30 52.42 30.70 26.30 3 0 19.63 -999 ? C1 CAC A 309 >PHE~A 278 48.21 35.78 29.51 46.58 37.99 29.68 47.40 36.89 29.60 3 0 19.22 -999 ? FE FE A 308 >GLU~A 279 54.88 37.76 28.62 54.14 39.76 28.90 54.51 38.76 28.76 2 0 23.41 -999 ? FE FE A 308 >LEU~A 281 48.49 35.67 24.06 47.49 33.89 23.35 47.99 34.78 23.71 3 0 14.87 -999 ? C1 CAC A 309 >CYH~A 282 50.31 39.75 25.04 49.43 39.61 27.71 49.87 39.68 26.38 2 0 19.30 -999 ? FE FE A 308 >VAL~A 285 48.74 42.05 21.02 46.97 41.93 22.32 47.86 41.99 21.67 3 0 14.99 -999 ? FE FE A 308 >ASP~A 286 52.77 44.63 22.25 52.54 44.69 24.36 52.65 44.66 23.31 2 0 20.85 -999 ? O1 EDO A 311 >ILE~A 287 53.01 42.98 17.27 54.02 42.18 16.66 53.52 42.58 16.97 3 0 16.55 -999 ? O1 EDO A 311 >ILE~A 288 47.59 44.03 17.10 46.32 43.26 16.99 46.96 43.64 17.05 3 0 13.22 -999 ? FE FE A 308 >HIS~A 289 48.19 49.25 20.71 47.28 51.05 21.27 47.73 50.15 20.99 3 0 16.15 -999 ? O1 EDO A 311 >GLN~A 290 53.91 48.30 19.02 55.87 47.42 19.06 54.89 47.86 19.04 2 0 15.31 -999 ? O1 EDO A 311 >LEU~A 291 50.40 47.35 13.38 50.99 46.62 11.47 50.69 46.99 12.42 3 0 10.18 -999 ? C1 EDO A 311 >GLN~A 292 45.82 48.94 15.88 44.44 48.71 17.45 45.13 48.83 16.66 2 0 15.00 -999 ? C1 EDO A 311 >GLN~A 293 49.69 53.47 18.68 50.89 52.77 20.31 50.29 53.12 19.49 2 0 14.22 -999 ? O1 EDO A 311 >LYS~A 294 51.67 53.62 13.06 54.04 50.01 8.71 52.86 51.81 10.89 2 0 5.98 -999 ? O1 EDO A 311 >TYR~A 295 48.49 52.12 9.38 49.96 50.75 7.47 49.22 51.43 8.43 3 0 4.76 -999 ? C1 EDO A 311 >VAL~A 296 46.56 56.39 13.31 45.38 56.27 15.19 45.97 56.33 14.25 3 0 10.19 -999 ? O1 EDO A 311 >LYS~A 298 50.63 58.51 9.61 55.65 58.89 9.87 53.14 58.70 9.74 2 0 -6.04 -999 ? O1 EDO A 311s >ARG~A 299 46.36 55.99 6.05 43.30 55.52 5.85 44.83 55.76 5.95 2 0 6.49 -999 ? O2 EDO A 311 >GLY~A 300 45.59 61.19 11.01 45.33 60.47 10.77 45.46 60.83 10.89 1 0 9.66 -999 ? C2 EDO A 311 >LEU.A 301 42.93 57.14 11.73 42.94 56.12 9.89 42.94 56.63 10.81 3 0 9.42 -999 ? C2 EDO A 311 >SER.A 302 40.62 58.58 14.90 39.33 60.63 14.77 39.97 59.60 14.84 2 0 15.60 -999 ? C2 EDO A 311 >TRP.A 303 43.03 56.75 18.87 44.95 53.39 18.23 43.99 55.07 18.55 3 0 14.76 -999 ? O1 EDO A 311 >LEU.A 304 36.31 53.00 15.97 34.33 52.86 15.15 35.32 52.93 15.56 3 0 17.45 -999 ? FE FE A 308 >LYS.A 305 35.63 53.59 20.56 39.44 57.74 21.75 37.53 55.66 21.16 2 0 20.04 -999 ? C2 EDO A 311 >ILE.A 306 32.82 49.71 20.70 32.44 48.66 19.83 32.63 49.18 20.27 3 0 15.74 -999 ? FE FE A 308