REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-NOV-08 3FDJ COMPND DEGV FAMILY PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: ASSEMBLY.20070618:0-0:0-0 COMPND 6 (ZVNW5VJFOAACMF8NLOPRFTMWH60:01:1-275) GENE SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: EUBACTERIUM ELIGENS; SOURCE 3 ORGANISM_TAXID: 39485; SOURCE 4 GENE: ASSEMBLY.20070618:0-0:0-0 (ZVNW5VJFOAACMF8NLOPRFTMWH60:01:1- SOURCE 5 275); SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG19 AUTHOR M.E.CUFF,R.HENDRICKS,L.FREEMAN,A.JOACHIMIAK,MIDWEST CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 17 16 HET MSE A 44 8 HET MSE A 84 8 HET MSE A 92 8 HET MSE A 119 8 HET MSE A 129 8 HET MSE A 147 8 HET MSE A 240 8 HET P6G A 276 19 HET EDO A 277 4 HET PG4 A 278 13 HET NA A 279 1 HET ACY A 280 4 SITE 1 AC1 9 LEU A 24 THR A 57 ILE A 80 MSE A 84 SITE 1 AC2 2 ARG A 151 ALA A 187 SITE 1 AC3 7 SER A 27 ASP A 29 TYR A 56 GLY A 166 SITE 1 AC4 6 LYS A 157 ALA A 176 VAL A 178 ILE A 181 SITE 1 AC5 5 ARG A 108 ASP A 144 ILE A 181 ARG A 200 >ALA.A 0 27.94 -11.96 27.44 27.31 -12.41 26.14 27.62 -12.18 26.79 2 0 30.32 -999 ? C17 P6G A 276 >MET?A 1 26.19 -10.11 30.29 28.93 -9.00 33.32 27.56 -9.55 31.81 2 0 25.84 -999 ? O2 EDO A 277 >ARG^A 2 19.15 -10.81 30.16 17.98 -11.13 27.34 18.56 -10.97 28.75 2 0 22.92 -999 ? O19 P6G A 276 >LEU^A 3 21.76 -4.39 31.37 23.81 -3.77 31.91 22.79 -4.08 31.64 3 0 20.42 -999 ? C2 P6G A 276 >VAL^A 4 17.51 -5.63 32.91 16.43 -7.57 33.08 16.97 -6.60 33.00 3 0 16.66 -999 ? C17 P6G A 276 >ALA^A 5 15.53 -2.71 34.35 16.15 -1.36 33.97 15.84 -2.04 34.16 2 0 13.48 -999 ? C17 P6G A 276 >ASP^A 6 11.28 -1.74 36.49 11.87 -0.12 37.62 11.58 -0.93 37.06 2 0 7.78 -999 ? C17 P6G A 276 >SER.A 7 10.30 0.64 32.82 7.87 0.57 33.16 9.09 0.60 32.99 2 0 8.64 -999 ? C17 P6G A 276 >ALA~A 8 10.82 3.53 35.29 10.79 3.49 36.79 10.81 3.51 36.04 2 0 6.03 -999 ? O10 P6G A 276 >CYH~A 9 14.23 3.79 33.55 14.75 1.62 31.91 14.49 2.71 32.73 2 0 11.90 -999 ? O10 P6G A 276 >ASP~A 10 12.68 6.90 30.72 11.92 7.79 32.52 12.30 7.35 31.62 2 0 7.55 -999 ? C9 P6G A 276 >ILE.A 11 15.98 3.71 27.97 17.22 4.00 28.55 16.60 3.85 28.26 3 0 14.54 -999 ? O10 P6G A 276 >LYS.A 12 13.94 0.38 25.83 8.91 2.55 27.13 11.42 1.47 26.48 2 0 13.68 -999 ? O10 P6G A 276 >GLU.A 13 17.57 1.50 22.41 17.77 1.71 20.30 17.67 1.60 21.35 2 0 22.32 -999 ? O10 P6G A 276 >LEU.A 14 21.52 -0.16 26.63 21.54 0.73 28.60 21.53 0.28 27.62 3 0 19.37 -999 ? O10 P6G A 276 >ARG.A 15 22.81 0.42 18.82 20.35 0.43 16.91 21.58 0.43 17.87 2 0 26.68 -999 ? C9 P6G A 276 >GLY.A 16 25.78 -2.05 22.13 25.12 -2.18 22.56 25.45 -2.11 22.34 1 0 26.59 -999 ? O10 P6G A 276 >MET?A 17 24.41 -3.94 25.15 25.98 -5.01 27.75 25.19 -4.47 26.45 2 0 24.91 -999 ? O10 P6G A 276 >VAL^A 18 21.93 -6.75 25.77 22.03 -8.90 25.62 21.98 -7.82 25.69 3 0 24.82 -999 ? C17 P6G A 276 >PHE^A 19 18.44 -2.60 28.32 16.66 -1.18 29.93 17.55 -1.89 29.12 3 0 17.15 -999 ? O10 P6G A 276 >LYS^A 20 15.50 -5.53 28.44 11.42 -8.64 26.89 13.46 -7.08 27.66 2 0 18.89 -999 ? C17 P6G A 276 >ALA^A 21 12.97 -3.20 30.09 12.54 -1.83 29.52 12.76 -2.52 29.81 2 0 14.32 -999 ? C17 P6G A 276 >VAL^A 22 10.23 -4.76 32.22 10.68 -6.53 33.38 10.46 -5.64 32.80 3 0 12.50 -999 ? C17 P6G A 276 >PRO.A 23 6.41 -4.23 30.30 7.46 -3.33 32.05 6.94 -3.78 31.18 3 0 11.75 -999 ? C17 P6G A 276 >LEU.A 24 5.48 -0.33 36.04 7.09 -0.38 37.55 6.28 -0.35 36.80 3 0 -5.15 -999 ? C17 P6G A 276s >THR^A 25 1.33 -0.83 34.65 0.53 -2.81 34.70 0.93 -1.82 34.68 2 0 8.89 -999 ? C18 P6G A 276 >ILE^A 26 -0.51 3.53 34.62 0.21 4.07 34.38 -0.15 3.80 34.50 3 0 8.93 -999 ? C17 P6G A 276 >SER.A 27 -4.53 1.54 35.83 -3.84 -0.79 36.10 -4.18 0.38 35.97 2 0 -10.15 -999 ? C18 P6G A 276s >THR.A 28 -7.91 3.23 36.31 -8.27 4.50 34.58 -8.09 3.87 35.45 2 0 15.03 -999 ? C18 P6G A 276 >ASP.A 29 -12.35 1.73 37.87 -12.48 0.75 39.77 -12.41 1.24 38.82 2 0 -16.98 -999 ? C18 P6G A 276s >ASN.A 30 -12.31 2.50 32.56 -14.36 2.74 32.98 -13.33 2.62 32.77 2 0 20.81 -999 ? C18 P6G A 276 >GLU.A 31 -7.10 1.63 29.48 -7.20 2.78 27.69 -7.15 2.20 28.58 2 0 18.39 -999 ? C18 P6G A 276 >GLU^A 32 -4.85 -2.84 33.58 -3.51 -4.43 34.11 -4.18 -3.63 33.85 2 0 12.23 -999 ? C18 P6G A 276 >PHE^A 33 -2.97 3.35 30.40 -5.30 4.83 30.00 -4.14 4.09 30.20 3 0 14.75 -999 ? C17 P6G A 276 >CYH^A 34 1.19 -1.15 30.17 2.58 -3.45 29.70 1.88 -2.30 29.94 2 0 13.00 -999 ? C18 P6G A 276 >ASP.A 35 5.12 1.41 31.36 6.57 2.92 31.00 5.84 2.17 31.18 2 0 10.30 -999 ? O10 P6G A 276 >ASP.A 36 5.25 -2.35 26.85 3.31 -2.32 25.95 4.28 -2.34 26.40 2 0 16.07 -999 ? C17 P6G A 276 >GLY.A 37 6.54 -0.25 23.35 5.84 -0.33 23.69 6.19 -0.29 23.52 1 0 18.12 -999 ? C17 P6G A 276 >GLN.A 38 2.42 -2.49 22.28 2.86 -2.40 20.22 2.64 -2.45 21.25 2 0 21.67 -999 ? C17 P6G A 276 >LEU.A 39 2.54 2.95 26.43 1.44 3.65 28.15 1.99 3.30 27.29 3 0 14.47 -999 ? C17 P6G A 276 >ASP~A 40 -0.76 6.18 22.85 -1.15 8.17 22.15 -0.95 7.17 22.50 2 0 19.88 -999 ? O10 P6G A 276 >ILE~A 41 3.03 8.62 26.99 4.17 8.54 27.76 3.60 8.58 27.37 3 0 13.10 -999 ? O10 P6G A 276 >HIS~A 42 -0.41 13.38 23.59 -1.20 15.31 23.39 -0.80 14.34 23.49 3 0 18.93 -999 ? NA NA A 279 >ARG~A 43 -5.33 6.68 23.55 -6.86 4.64 25.32 -6.09 5.66 24.43 2 0 20.28 -999 ? C17 P6G A 276 >MET?A 44 -2.92 8.31 28.63 -0.35 6.09 31.24 -1.64 7.20 29.93 2 0 12.28 -999 ? C17 P6G A 276 >LEU~A 45 -0.95 12.63 29.69 1.03 12.47 30.58 0.04 12.55 30.14 3 0 12.94 -999 ? C8 P6G A 276 >ASP~A 46 -5.52 13.18 26.76 -4.43 14.69 25.65 -4.98 13.93 26.20 2 0 17.81 -999 ? NA NA A 279 >ILE~A 47 -7.25 8.90 29.55 -7.74 7.62 29.15 -7.49 8.26 29.35 3 0 18.63 -999 ? C17 P6G A 276 >LEU~A 48 -4.56 10.66 33.74 -3.89 8.67 34.25 -4.22 9.67 33.99 3 0 13.93 -999 ? C8 P6G A 276 >GLU~A 49 -6.47 16.12 31.05 -5.99 18.04 30.29 -6.23 17.08 30.67 2 0 13.41 -999 ? NA NA A 279 >LYS~A 50 -10.10 14.41 32.77 -9.92 14.19 27.18 -10.01 14.30 29.98 2 0 19.56 -999 ? NA NA A 279 >HIS.A 51 -10.05 8.77 35.38 -10.60 7.11 36.53 -10.33 7.94 35.96 3 0 17.35 -999 ? C18 P6G A 276 >LYS.A 52 -12.31 11.84 38.02 -16.36 15.53 35.91 -14.33 13.69 36.97 2 0 20.16 -999 ? NA NA A 279 >GLY.A 53 -11.59 8.60 39.90 -10.97 8.97 39.54 -11.28 8.78 39.72 1 0 17.86 -999 ? C18 P6G A 276 >ARG.A 54 -7.76 6.34 44.99 -4.90 5.28 45.14 -6.33 5.81 45.06 2 0 9.87 -999 ? O5 PG4 A 278 >SER.A 55 -5.64 5.65 39.42 -4.57 7.70 38.70 -5.11 6.67 39.06 2 0 11.60 -999 ? O16 P6G A 276 >TYR^A 56 -5.01 2.13 41.56 -7.41 2.60 42.87 -6.21 2.36 42.21 3 0 -10.70 -999 ? C18 P6G A 276s >THR^A 57 0.34 1.65 39.50 1.74 3.31 39.75 1.04 2.48 39.62 2 0 -4.14 -999 ? C17 P6G A 276s >ALA^A 58 1.58 -1.93 39.83 0.57 -2.95 39.33 1.07 -2.44 39.58 2 0 5.93 -999 ? C18 P6G A 276 >CYH.A 59 5.04 -3.50 39.79 5.24 -5.30 41.83 5.14 -4.40 40.81 2 0 5.39 -999 ? O19 P6G A 276 >PRO.A 60 7.84 -4.95 36.81 5.92 -5.69 37.72 6.88 -5.32 37.26 3 0 7.84 -999 ? O19 P6G A 276 >GLY~A 61 4.80 -9.87 37.79 5.53 -9.58 37.52 5.16 -9.72 37.66 1 0 11.06 -999 ? O19 P6G A 276 >ILE~A 62 7.30 -13.63 39.69 7.75 -14.24 40.89 7.53 -13.93 40.29 3 0 14.36 -999 ? O19 P6G A 276 >ASP~A 63 5.28 -14.60 34.64 3.63 -13.27 34.91 4.45 -13.93 34.78 2 0 15.50 -999 ? O19 P6G A 276 >ALA~A 64 7.56 -10.76 33.35 6.86 -9.41 33.54 7.21 -10.08 33.44 2 0 13.28 -999 ? O19 P6G A 276 >TRP~A 65 9.83 -9.10 38.29 12.19 -6.09 37.43 11.01 -7.60 37.86 3 0 10.76 -999 ? O19 P6G A 276 >LEU~A 66 10.85 -15.51 34.75 11.15 -16.51 36.67 11.00 -16.01 35.71 3 0 18.44 -999 ? O19 P6G A 276 >GLU~A 67 9.52 -12.94 28.57 7.66 -12.24 27.81 8.59 -12.59 28.19 2 0 19.46 -999 ? C18 P6G A 276 >ALA~A 68 13.27 -10.66 30.73 13.05 -9.36 31.50 13.16 -10.01 31.11 2 0 16.62 -999 ? O19 P6G A 276 >PHE~A 69 15.72 -12.63 34.89 15.14 -11.20 37.23 15.43 -11.92 36.06 3 0 17.09 -999 ? O19 P6G A 276 >GLY~A 70 15.88 -15.09 29.44 16.08 -15.25 30.24 15.98 -15.17 29.84 1 0 22.80 -999 ? O19 P6G A 276 >ASP.A 71 18.30 -18.97 29.09 19.43 -18.97 27.35 18.87 -18.97 28.22 2 0 28.30 -999 ? O19 P6G A 276 >ASP.A 72 21.78 -14.20 30.19 21.72 -13.93 28.07 21.75 -14.06 29.13 2 0 26.14 -999 ? O19 P6G A 276 >ASP.A 73 25.11 -17.63 33.03 24.21 -19.49 32.66 24.66 -18.56 32.85 2 0 29.06 -999 ? O19 P6G A 276 >GLU^A 74 27.71 -13.65 34.23 29.69 -13.22 33.57 28.70 -13.44 33.90 2 0 29.27 -999 ? O2 EDO A 277 >ILE^A 75 21.10 -11.15 35.00 19.78 -11.56 34.45 20.44 -11.36 34.72 3 0 20.65 -999 ? O19 P6G A 276 >PHE^A 76 24.70 -6.32 36.79 27.25 -7.07 37.66 25.98 -6.69 37.22 3 0 21.16 -999 ? O2 EDO A 277 >VAL^A 77 18.79 -5.85 37.33 17.18 -7.31 37.60 17.99 -6.58 37.47 3 0 15.34 -999 ? O19 P6G A 276 >VAL^A 78 18.18 -2.16 38.12 19.53 -0.54 37.53 18.85 -1.35 37.82 3 0 13.43 -999 ? C2 P6G A 276 >THR^A 79 14.98 -1.26 39.95 14.76 -2.86 41.46 14.87 -2.06 40.71 2 0 10.08 -999 ? O19 P6G A 276 >ILE.A 80 11.72 2.20 40.79 10.47 1.65 39.99 11.09 1.93 40.39 3 0 -5.28 -999 ? C15 P6G A 276s >THR.A 81 13.63 2.72 44.71 12.92 4.45 45.80 13.27 3.59 45.25 2 0 4.35 -999 ? O1 P6G A 276 >ALA.A 82 12.60 0.10 47.23 13.56 -0.88 47.90 13.08 -0.39 47.56 2 0 9.87 -999 ? O19 P6G A 276 >GLY.A 83 11.64 3.11 49.34 11.26 2.89 48.66 11.45 3.00 49.00 1 0 6.31 -999 ? O1 PG4 A 278 >MET?A 84 8.60 3.87 47.18 8.70 7.87 46.92 8.65 5.87 47.05 2 0 -4.07 -999 ? C1 PG4 A 278s >SER.A 85 7.70 0.71 45.30 7.76 -0.04 42.96 7.73 0.34 44.13 2 0 -2.59 -999 ? O19 P6G A 276s >GLY~A 86 7.37 -3.06 45.57 7.65 -2.66 44.95 7.51 -2.86 45.26 1 0 4.72 -999 ? O19 P6G A 276 >THR~A 87 9.41 -3.40 42.36 9.48 -2.29 40.52 9.45 -2.84 41.44 2 0 5.36 -999 ? O19 P6G A 276 >TYR~A 88 14.58 -4.16 45.78 16.77 -5.43 46.95 15.67 -4.80 46.37 3 0 12.10 -999 ? O19 P6G A 276 >ASN~A 89 9.77 -6.93 47.09 10.31 -6.04 48.94 10.04 -6.49 48.01 2 0 10.07 -999 ? O19 P6G A 276 >SER~A 90 9.27 -8.45 42.88 8.84 -6.72 41.13 9.06 -7.58 42.00 2 0 7.83 -999 ? O19 P6G A 276 >ALA~A 91 12.71 -8.57 41.21 13.58 -7.36 40.87 13.14 -7.96 41.04 2 0 11.33 -999 ? O19 P6G A 276 >MET?A 92 14.21 -10.35 44.27 17.12 -9.26 45.60 15.67 -9.81 44.93 2 0 15.39 -999 ? O19 P6G A 276 >ALA~A 93 11.35 -12.86 44.18 9.84 -12.51 44.35 10.59 -12.68 44.26 2 0 13.46 -999 ? O19 P6G A 276 >ALA~A 94 11.98 -13.51 40.47 11.76 -12.47 39.34 11.87 -12.99 39.91 2 0 14.52 -999 ? O19 P6G A 276 >ARG~A 95 18.83 -12.23 42.85 20.52 -13.66 45.01 19.68 -12.94 43.93 2 0 20.67 -999 ? O19 P6G A 276 >ALA~A 96 14.94 -16.51 43.72 13.97 -16.31 44.88 14.46 -16.41 44.30 2 0 18.66 -999 ? O19 P6G A 276 >VAL~A 97 13.03 -18.59 41.20 10.94 -18.65 40.54 11.99 -18.62 40.87 3 0 19.93 -999 ? O19 P6G A 276 >TYR~A 98 16.80 -16.65 36.63 18.16 -16.72 34.19 17.48 -16.68 35.41 3 0 22.00 -999 ? O19 P6G A 276 >LEU~A 99 19.09 -18.51 41.86 20.50 -16.81 41.63 19.80 -17.66 41.74 3 0 22.96 -999 ? O19 P6G A 276 >GLU~A 100 15.44 -22.03 43.58 13.75 -22.32 44.82 14.60 -22.18 44.20 2 0 24.01 -999 ? O19 P6G A 276 >GLU.A 101 13.80 -22.45 37.50 12.07 -21.64 36.55 12.93 -22.05 37.03 2 0 23.55 -999 ? O19 P6G A 276 >HIS.A 102 18.65 -20.29 34.76 17.17 -20.25 33.27 17.91 -20.27 34.02 3 0 25.49 -999 ? O19 P6G A 276 >PRO.A 103 22.57 -25.13 36.59 22.10 -23.29 37.79 22.34 -24.21 37.19 3 0 30.20 -999 ? O19 P6G A 276 >GLN.A 104 26.99 -23.06 35.82 25.82 -24.84 35.73 26.40 -23.95 35.78 2 0 33.06 -999 ? O19 P6G A 276 >ALA.A 105 23.61 -18.03 37.07 22.10 -17.85 36.90 22.85 -17.94 36.99 2 0 25.29 -999 ? O19 P6G A 276 >LYS^A 106 24.69 -14.90 38.90 30.71 -15.75 38.50 27.70 -15.33 38.70 2 0 29.65 -999 ? O2 EDO A 277 >VAL^A 107 22.06 -12.22 39.33 20.05 -12.74 38.60 21.06 -12.48 38.96 3 0 20.55 -999 ? O19 P6G A 276 >ARG^A 108 23.64 -6.93 43.29 24.42 -4.07 44.25 24.03 -5.50 43.77 2 0 -15.66 -999 ? O2 EDO A 277s >VAL^A 109 19.40 -6.84 41.82 17.33 -7.49 42.04 18.36 -7.16 41.93 3 0 15.03 -999 ? O19 P6G A 276 >ILE^A 110 21.21 -2.42 41.28 22.42 -1.89 40.79 21.81 -2.16 41.03 3 0 14.32 -999 ? O1 P6G A 276 >ASP^A 111 17.67 -1.06 45.78 16.51 0.54 46.55 17.09 -0.26 46.17 2 0 8.92 -999 ? O1 P6G A 276 >SER.A 112 18.67 2.33 42.54 16.69 3.23 41.42 17.68 2.78 41.98 2 0 7.30 -999 ? O1 P6G A 276 >LYS.A 113 17.31 4.30 45.51 22.23 3.52 49.35 19.77 3.91 47.43 2 0 7.39 -999 ? O2 EDO A 277 >SER.A 114 15.86 6.50 42.78 16.80 8.48 41.67 16.33 7.49 42.23 2 0 4.41 -999 ? C2 P6G A 276 >THR.A 115 14.11 6.48 39.38 12.22 7.51 39.12 13.16 6.99 39.25 2 0 3.78 -999 ? O10 P6G A 276 >GLY~A 116 14.34 7.55 35.76 14.95 7.29 36.20 14.64 7.42 35.98 1 0 6.66 -999 ? C9 P6G A 276 >PRO~A 117 16.59 11.30 35.47 16.88 9.13 35.02 16.74 10.22 35.25 3 0 8.48 -999 ? O4 P6G A 276 >GLN~A 118 20.31 7.92 40.28 20.36 9.04 42.12 20.33 8.48 41.20 2 0 6.83 -999 ? O2 EDO A 277 >MET?A 119 18.52 4.38 36.79 14.55 3.10 37.67 16.53 3.74 37.23 2 0 8.19 -999 ? O10 P6G A 276 >ARG~A 120 19.28 7.33 30.05 19.35 7.72 27.01 19.32 7.52 28.53 2 0 16.09 -999 ? C9 P6G A 276 >ILE~A 121 23.31 7.78 35.56 24.06 9.08 35.83 23.68 8.43 35.69 3 0 13.06 -999 ? O2 EDO A 277 >ILE~A 122 22.57 2.76 37.71 22.24 2.40 39.03 22.40 2.58 38.37 3 0 12.71 -999 ? C2 P6G A 276 >LEU~A 123 21.40 1.26 32.72 19.65 0.05 33.07 20.52 0.66 32.89 3 0 15.67 -999 ? C2 P6G A 276 >GLU~A 124 23.92 4.99 30.11 23.91 7.02 29.54 23.91 6.01 29.83 2 0 17.86 -999 ? O4 P6G A 276 >GLN~A 125 29.34 3.13 36.09 30.95 4.19 35.18 30.15 3.66 35.64 2 0 17.22 -999 ? O2 EDO A 277 >LEU~A 126 25.92 -1.72 34.35 25.18 -2.34 36.29 25.55 -2.03 35.32 3 0 18.69 -999 ? O2 EDO A 277 >GLN~A 127 27.28 -0.12 27.92 26.02 0.86 26.52 26.65 0.37 27.22 2 0 22.96 -999 ? C9 P6G A 276 >GLN~A 128 32.44 2.92 30.81 32.76 4.80 31.71 32.60 3.86 31.26 2 0 20.68 -999 ? O2 EDO A 277 >MET?A 129 32.38 -1.48 32.94 32.02 -0.78 37.13 32.20 -1.13 35.04 2 0 18.96 -999 ? O2 EDO A 277 >ILE~A 130 29.81 -4.81 30.50 28.66 -5.66 30.47 29.23 -5.24 30.48 3 0 25.11 -999 ? O2 EDO A 277 >GLU~A 131 30.96 -1.75 26.55 30.19 0.01 25.69 30.58 -0.87 26.12 2 0 26.43 -999 ? O2 EDO A 277 >GLU~A 132 36.08 0.15 30.70 35.68 1.40 32.38 35.88 0.78 31.54 2 0 22.98 -999 ? O2 EDO A 277 >GLY.A 133 36.22 -6.06 30.35 36.00 -5.58 30.96 36.11 -5.82 30.65 1 0 28.45 -999 ? O2 EDO A 277 >LYS.A 134 35.46 -6.04 34.06 37.53 -1.12 34.56 36.49 -3.58 34.31 2 0 23.89 -999 ? O2 EDO A 277 >LYS~A 135 34.25 -9.31 35.58 36.31 -11.86 38.51 35.28 -10.59 37.04 2 0 28.52 -999 ? O2 EDO A 277 >PHE~A 136 28.62 -10.90 37.80 26.15 -10.65 39.05 27.38 -10.77 38.43 3 0 24.39 -999 ? O2 EDO A 277 >GLU~A 137 32.36 -12.15 41.39 32.31 -13.21 39.55 32.33 -12.68 40.47 2 0 27.57 -999 ? O2 EDO A 277 >GLU~A 138 36.49 -7.24 39.22 37.95 -7.27 37.67 37.22 -7.26 38.44 2 0 26.31 -999 ? O2 EDO A 277 >ILE~A 139 30.44 -5.14 37.29 30.05 -5.00 35.94 30.25 -5.07 36.61 3 0 21.39 -999 ? O2 EDO A 277 >ASP~A 140 28.65 -7.44 41.71 27.15 -7.78 43.18 27.90 -7.61 42.44 2 0 19.98 -999 ? O2 EDO A 277 >GLY~A 141 31.14 -4.37 44.01 30.88 -4.04 43.30 31.01 -4.21 43.65 1 0 18.20 -999 ? O2 EDO A 277 >ALA~A 142 31.98 -1.21 42.14 32.95 -1.20 40.97 32.47 -1.20 41.55 2 0 17.78 -999 ? O2 EDO A 277 >ILE~A 143 27.47 -0.93 40.24 26.91 -0.54 39.79 27.19 -0.73 40.01 3 0 15.17 -999 ? O2 EDO A 277 >ASP~A 144 27.23 -0.32 45.69 25.98 -1.87 45.09 26.61 -1.09 45.39 2 0 -13.69 -999 ? O2 EDO A 277s >ALA~A 145 30.43 2.91 45.10 31.90 2.46 45.02 31.16 2.68 45.06 2 0 13.26 -999 ? O2 EDO A 277 >TYR~A 146 29.25 4.89 39.31 28.45 6.61 37.25 28.85 5.75 38.28 3 0 13.16 -999 ? O2 EDO A 277 >MET?A 147 26.09 5.30 42.86 23.91 1.67 42.60 25.00 3.49 42.73 2 0 11.01 -999 ? O2 EDO A 277 >GLN~A 148 27.79 5.64 47.70 29.06 5.01 49.29 28.43 5.32 48.50 2 0 9.04 -999 ? O2 EDO A 277 >LYS.A 149 28.55 9.89 43.41 33.51 10.52 45.14 31.03 10.20 44.28 2 0 11.77 -999 ? O2 EDO A 277 >THR^A 150 25.21 10.38 41.63 24.89 8.37 40.80 25.05 9.37 41.22 2 0 8.46 -999 ? O2 EDO A 277 >ARG^A 151 23.08 13.50 45.36 21.83 15.95 46.83 22.45 14.73 46.09 2 0 -3.71 -999 ? O1 EDO A 277s >LEU^A 152 17.73 12.06 41.21 15.66 11.85 40.54 16.69 11.95 40.88 3 0 -4.84 -999 ? O4 P6G A 276s >PHE^A 153 18.55 17.89 41.96 20.70 18.05 43.74 19.63 17.97 42.85 3 0 8.04 -999 ? O1 EDO A 277 >CYH^A 154 13.16 17.04 39.81 11.56 15.81 41.71 12.36 16.42 40.76 2 0 4.17 -999 ? C6 P6G A 276 >SER^A 155 10.73 19.86 39.17 10.39 22.18 38.64 10.56 21.02 38.90 2 0 9.01 -999 ? NA NA A 279 >LEU^A 156 6.70 17.74 40.10 7.73 15.82 39.99 7.22 16.78 40.04 3 0 5.08 -999 ? O7 P6G A 276 >LYS.A 157 4.10 21.08 38.15 5.51 24.15 32.83 4.80 22.61 35.49 2 0 -7.86 -999 ? NA NA A 279s >SER.A 158 1.61 18.68 39.74 -0.55 17.57 39.45 0.53 18.13 39.59 2 0 6.69 -999 ? NA NA A 279 >LEU~A 159 2.82 16.43 43.68 4.68 17.59 43.76 3.75 17.01 43.72 3 0 8.02 -999 ? O7 P6G A 276 >HIS~A 160 -3.98 14.58 41.61 -5.87 13.79 42.02 -4.93 14.18 41.81 3 0 11.91 -999 ? NA NA A 279 >ASN~A 161 -0.30 10.82 39.88 -1.74 11.30 38.38 -1.02 11.06 39.13 2 0 10.19 -999 ? C8 P6G A 276 >LEU~A 162 3.32 11.83 43.97 5.29 11.63 43.08 4.31 11.73 43.53 3 0 5.46 -999 ? C8 P6G A 276 >ALA~A 163 -0.20 12.24 46.55 -0.73 13.69 46.66 -0.47 12.97 46.61 2 0 8.04 -999 ? O3 PG4 A 278 >GLN~A 164 -3.68 9.46 43.30 -5.11 9.34 41.71 -4.40 9.40 42.51 2 0 12.29 -999 ? O16 P6G A 276 >ASN~A 165 -0.17 6.58 44.61 -1.46 5.97 43.03 -0.81 6.28 43.82 2 0 7.54 -999 ? O16 P6G A 276 >GLY.A 166 0.58 7.99 49.24 0.98 8.05 48.54 0.78 8.02 48.89 1 0 -4.25 -999 ? C6 PG4 A 278s >ARG.A 167 4.21 6.06 45.14 3.02 3.20 44.96 3.61 4.63 45.05 2 0 3.65 -999 ? O16 P6G A 276s >VAL.A 168 4.28 12.41 48.87 4.34 14.24 47.63 4.31 13.33 48.25 3 0 5.34 -999 ? O2 PG4 A 278 >SER~A 169 2.67 14.34 51.74 4.07 16.21 52.38 3.37 15.28 52.06 2 0 5.58 -999 ? C4 PG4 A 278 >LYS~A 170 -0.43 16.42 51.06 -4.63 13.13 53.40 -2.53 14.77 52.23 2 0 7.44 -999 ? C6 PG4 A 278 >VAL~A 171 1.29 19.56 52.36 2.71 20.23 53.95 2.00 19.90 53.15 3 0 9.42 -999 ? C4 PG4 A 278 >VAL~A 172 4.10 19.11 49.83 6.03 18.08 49.75 5.07 18.59 49.79 3 0 8.62 -999 ? C4 PG4 A 278 >ALA~A 173 1.70 18.38 46.96 0.80 17.16 46.83 1.25 17.77 46.90 2 0 9.46 -999 ? C4 PG4 A 278 >SER~A 174 -0.53 21.37 47.79 -0.13 22.25 50.00 -0.33 21.81 48.89 2 0 10.62 -999 ? NA NA A 279 >ALA~A 175 2.15 23.85 46.72 3.64 23.76 47.01 2.89 23.81 46.86 2 0 7.64 -999 ? NA NA A 279 >ALA~A 176 1.92 22.69 43.13 2.56 21.36 42.61 2.24 22.03 42.87 2 0 -4.02 -999 ? NA NA A 279s >GLU~A 177 -2.94 21.33 44.55 -3.80 20.85 46.46 -3.37 21.09 45.50 2 0 9.21 -999 ? NA NA A 279 >VAL~A 178 -1.24 26.88 42.52 -0.75 28.55 43.86 -1.00 27.71 43.19 3 0 -5.58 -999 ? O ACY A 280s >LEU.A 179 -2.09 28.35 37.94 -2.41 28.10 35.80 -2.25 28.22 36.87 3 0 6.41 -999 ? NA NA A 279 >GLY.A 180 2.60 28.40 37.78 2.46 27.93 38.40 2.53 28.16 38.09 1 0 4.96 -999 ? NA NA A 279 >ILE^A 181 3.58 27.00 42.33 4.51 27.97 42.92 4.05 27.49 42.63 3 0 4.86 -999 ? O ACY A 280s >SER^A 182 6.43 23.82 40.67 6.93 23.89 38.31 6.68 23.85 39.49 2 0 5.49 -999 ? NA NA A 279 >VAL^A 183 7.93 21.75 43.48 6.96 20.76 45.16 7.44 21.26 44.32 3 0 7.94 -999 ? NA NA A 279 >ILE^A 184 12.70 22.08 43.40 13.72 22.93 42.84 13.21 22.50 43.12 3 0 11.20 -999 ? C6 P6G A 276 >GLY^A 185 12.69 17.63 44.82 13.20 17.88 44.23 12.94 17.75 44.53 1 0 6.93 -999 ? O4 P6G A 276 >THR^A 186 15.63 15.31 45.23 17.42 15.55 46.48 16.52 15.43 45.86 2 0 4.88 -999 ? O1 EDO A 277 >ALA^A 187 16.01 11.58 45.80 16.59 10.54 44.81 16.30 11.06 45.31 2 0 -3.79 -999 ? O1 P6G A 276s >SER.A 188 16.70 11.23 49.55 15.14 9.86 50.79 15.92 10.55 50.17 2 0 6.32 -999 ? O1 P6G A 276 >SER.A 189 19.25 8.98 51.22 19.21 9.43 53.58 19.23 9.21 52.40 2 0 5.32 -999 ? C2 EDO A 277 >HIS.A 190 15.82 7.53 54.33 16.77 8.03 56.14 16.30 7.78 55.24 3 0 8.83 -999 ? C2 EDO A 277 >GLY.A 191 15.15 6.51 48.38 14.77 6.91 48.97 14.96 6.71 48.68 1 0 4.53 -999 ? O1 P6G A 276 >THR.A 192 12.15 8.77 48.87 11.87 8.55 50.99 12.01 8.66 49.93 2 0 5.25 -999 ? C1 PG4 A 278 >LEU^A 193 9.81 12.25 46.52 9.52 13.78 44.98 9.66 13.02 45.75 3 0 4.18 -999 ? C5 P6G A 276 >GLU^A 194 14.32 15.64 51.05 15.92 14.68 52.02 15.12 15.16 51.53 2 0 5.36 -999 ? O1 EDO A 277 >ALA^A 195 10.94 18.31 48.61 9.49 18.74 48.93 10.22 18.52 48.77 2 0 10.09 -999 ? C3 P6G A 276 >ILE^A 196 14.63 21.09 47.27 15.98 21.13 46.74 15.30 21.11 47.01 3 0 9.39 -999 ? O1 EDO A 277 >GLY^A 197 11.28 23.95 47.72 11.16 23.41 47.13 11.22 23.68 47.43 1 0 12.06 -999 ? OXT ACY A 280 >LYS^A 198 8.83 25.63 45.38 4.65 29.65 47.14 6.74 27.64 46.26 2 0 4.06 -999 ? CH3 ACY A 280 >CYH^A 199 9.54 27.56 42.28 11.55 27.56 40.57 10.54 27.56 41.43 2 0 9.21 -999 ? OXT ACY A 280 >ARG^A 200 5.20 33.16 40.13 2.41 31.90 39.68 3.81 32.53 39.91 2 0 -3.93 -999 ? O ACY A 280s >GLY~A 201 8.78 29.76 36.50 9.22 29.34 37.02 9.00 29.55 36.76 1 0 8.55 -999 ? OXT ACY A 280 >ASP~A 202 11.54 28.32 32.85 9.93 27.18 32.06 10.74 27.75 32.46 2 0 11.73 -999 ? NA NA A 279 >LYS~A 203 14.20 31.04 35.00 12.40 34.73 31.46 13.30 32.89 33.23 2 0 14.29 -999 ? OXT ACY A 280 >LYS~A 204 13.90 30.71 38.78 10.04 34.54 39.63 11.97 32.63 39.21 2 0 6.79 -999 ? OXT ACY A 280 >LEU~A 205 13.26 26.00 37.65 13.30 23.85 37.72 13.28 24.92 37.68 3 0 11.89 -999 ? NA NA A 279 >LEU~A 206 17.66 28.03 35.14 17.18 27.17 33.20 17.42 27.60 34.17 3 0 16.62 -999 ? OXT ACY A 280 >VAL~A 207 18.97 29.40 39.22 18.97 31.55 39.62 18.97 30.48 39.42 3 0 15.12 -999 ? OXT ACY A 280 >LYS~A 208 17.86 27.05 41.99 14.34 29.33 45.33 16.10 28.19 43.66 2 0 10.64 -999 ? OXT ACY A 280 >LEU~A 209 18.69 23.51 38.72 17.10 22.04 38.37 17.89 22.77 38.54 3 0 13.34 -999 ? C6 P6G A 276 >GLN~A 210 24.34 27.24 38.76 24.92 28.84 37.47 24.63 28.04 38.12 2 0 19.77 -999 ? O1 EDO A 277 >ALA~A 211 22.80 26.30 43.33 21.91 27.23 44.17 22.35 26.76 43.75 2 0 14.49 -999 ? O1 EDO A 277 >LEU~A 212 20.38 22.06 43.76 18.54 22.21 44.93 19.46 22.14 44.34 3 0 9.90 -999 ? O1 EDO A 277 >LEU~A 213 24.17 21.44 40.09 22.99 20.23 38.68 23.58 20.83 39.38 3 0 12.77 -999 ? O1 EDO A 277 >ASP~A 214 27.00 24.90 43.23 27.26 26.03 41.42 27.13 25.47 42.32 2 0 16.09 -999 ? O1 EDO A 277 >ASP~A 215 25.04 22.54 47.36 25.07 24.53 48.09 25.05 23.54 47.73 2 0 11.61 -999 ? O1 EDO A 277 >ALA~A 216 25.94 18.57 45.37 24.86 18.08 44.39 25.40 18.33 44.88 2 0 7.95 -999 ? O1 EDO A 277 >GLY~A 217 29.51 18.60 43.98 28.86 18.63 43.48 29.18 18.61 43.73 1 0 11.51 -999 ? O1 EDO A 277 >TYR.A 218 27.20 18.78 38.20 27.15 18.23 35.47 27.18 18.50 36.83 3 0 14.75 -999 ? O2 EDO A 277 >GLU.A 219 33.09 19.44 40.25 34.94 18.98 41.18 34.01 19.21 40.72 2 0 16.74 -999 ? O2 EDO A 277 >GLY.A 220 30.52 18.82 34.57 30.52 18.19 35.02 30.52 18.51 34.79 1 0 18.02 -999 ? O2 EDO A 277 >GLY.A 221 30.14 15.02 34.43 29.53 15.54 34.31 29.83 15.28 34.37 1 0 16.62 -999 ? O2 EDO A 277 >LYS.A 222 27.43 12.91 32.87 27.36 7.22 31.24 27.40 10.06 32.05 2 0 18.31 -999 ? O2 EDO A 277 >LEU^A 223 24.04 16.03 32.57 22.61 17.58 33.03 23.33 16.80 32.80 3 0 15.72 -999 ? O4 P6G A 276 >ARG^A 224 21.88 10.62 30.16 24.77 10.69 29.04 23.32 10.65 29.60 2 0 18.33 -999 ? O4 P6G A 276 >ILE^A 225 17.46 16.27 31.38 17.58 17.71 31.60 17.52 16.99 31.49 3 0 12.67 -999 ? C6 P6G A 276 >CYH^A 226 13.92 13.30 31.06 12.78 11.71 32.94 13.35 12.50 32.00 2 0 7.57 -999 ? C9 P6G A 276 >HIS^A 227 11.05 16.27 28.25 10.87 15.83 26.20 10.96 16.05 27.23 3 0 13.70 -999 ? C9 P6G A 276 >VAL.A 228 7.03 14.78 30.35 5.87 13.77 31.88 6.45 14.27 31.11 3 0 9.65 -999 ? C8 P6G A 276 >GLU.A 229 3.99 15.39 26.85 1.98 15.27 26.19 2.99 15.33 26.52 2 0 15.77 -999 ? C8 P6G A 276 >ASN~A 230 8.33 19.95 29.79 8.46 22.02 30.17 8.39 20.99 29.98 2 0 11.85 -999 ? NA NA A 279 >GLU~A 231 12.47 18.68 23.75 12.13 17.96 21.81 12.30 18.32 22.78 2 0 19.52 -999 ? C9 P6G A 276 >ALA~A 232 11.52 23.21 26.06 10.35 24.19 25.93 10.94 23.70 25.99 2 0 16.27 -999 ? NA NA A 279 >LEU~A 233 11.44 23.02 30.93 11.83 23.91 32.90 11.63 23.47 31.91 3 0 12.67 -999 ? NA NA A 279 >ALA~A 234 14.68 20.22 29.52 14.30 18.81 29.04 14.49 19.51 29.28 2 0 14.07 -999 ? C6 P6G A 276 >ASP~A 235 16.10 22.29 25.31 15.83 20.60 24.04 15.97 21.45 24.67 2 0 19.54 -999 ? C6 P6G A 276 >LYS~A 236 16.94 25.17 28.77 11.92 28.97 29.24 14.43 27.07 29.01 2 0 15.50 -999 ? NA NA A 279 >ILE~A 237 17.60 22.08 32.47 16.99 21.48 33.61 17.30 21.78 33.04 3 0 14.23 -999 ? C6 P6G A 276 >ALA~A 238 20.78 21.36 29.44 20.42 20.45 28.24 20.60 20.91 28.84 2 0 18.09 -999 ? C6 P6G A 276 >ASP~A 239 21.10 25.73 27.23 20.70 25.19 25.20 20.90 25.46 26.22 2 0 22.83 -999 ? C6 P6G A 276 >MET?A 240 22.41 26.21 31.43 22.56 25.67 35.09 22.49 25.94 33.26 2 0 18.86 -999 ? O1 EDO A 277 >ILE~A 241 23.92 21.86 32.95 23.55 20.82 33.84 23.74 21.34 33.40 3 0 17.81 -999 ? O4 P6G A 276 >LYS~A 242 26.70 23.20 29.54 23.99 21.21 24.39 25.34 22.20 26.96 2 0 23.14 -999 ? C6 P6G A 276 >GLN~A 243 26.92 29.43 29.91 28.24 30.12 28.34 27.58 29.77 29.12 2 0 27.86 -999 ? O1 EDO A 277 >ALA~A 244 28.02 26.84 33.73 26.88 26.78 34.75 27.45 26.81 34.24 2 0 20.68 -999 ? O1 EDO A 277 >TYR~A 245 28.36 22.92 35.93 26.84 23.77 38.11 27.60 23.35 37.02 3 0 17.26 -999 ? O1 EDO A 277 >GLY~A 246 31.35 22.77 30.58 30.78 22.32 30.95 31.07 22.55 30.76 1 0 23.33 -999 ? O2 EDO A 277 >THR.A 247 29.42 19.49 30.41 27.81 18.81 31.63 28.62 19.15 31.02 2 0 19.42 -999 ? O2 EDO A 277 >THR.A 248 29.73 17.58 27.12 31.85 17.51 26.79 30.79 17.55 26.96 2 0 24.61 -999 ? O2 EDO A 277 >ASP.A 249 28.74 13.20 28.84 27.90 11.28 28.53 28.32 12.24 28.69 2 0 20.70 -999 ? O2 EDO A 277 >VAL^A 250 24.32 15.32 28.14 23.86 17.39 28.68 24.09 16.36 28.41 3 0 18.89 -999 ? C6 P6G A 276 >CYH^A 251 21.20 13.59 26.92 20.06 11.36 25.73 20.63 12.48 26.33 2 0 17.48 -999 ? C9 P6G A 276 >VAL^A 252 17.65 15.03 26.99 17.01 17.13 26.95 17.33 16.08 26.97 3 0 15.90 -999 ? C6 P6G A 276 >TYR^A 253 15.96 10.68 27.65 16.71 9.85 30.19 16.34 10.27 28.92 3 0 12.62 -999 ? C9 P6G A 276 >LYS^A 254 11.23 11.66 26.88 10.27 12.83 21.75 10.75 12.24 24.32 2 0 17.80 -999 ? C9 P6G A 276 >ALA.A 255 9.95 10.02 30.05 9.22 10.76 31.17 9.58 10.39 30.61 2 0 8.14 -999 ? C9 P6G A 276 >GLY~A 256 8.28 6.62 29.80 8.06 7.25 30.33 8.17 6.93 30.06 1 0 9.87 -999 ? O10 P6G A 276 >GLY~A 257 4.79 5.75 31.03 5.44 5.85 31.50 5.11 5.80 31.27 1 0 9.64 -999 ? O10 P6G A 276 >LEU~A 258 6.44 4.18 35.30 6.08 4.41 37.45 6.26 4.29 36.38 3 0 5.45 -999 ? C15 P6G A 276 >CYH~A 259 7.60 8.41 35.09 10.27 7.67 35.63 8.93 8.04 35.36 2 0 4.29 -999 ? O10 P6G A 276 >SER~A 260 5.03 10.35 33.00 5.69 10.24 30.64 5.36 10.30 31.82 2 0 9.27 -999 ? C9 P6G A 276 >TYR~A 261 0.80 7.65 36.74 -1.20 7.51 38.70 -0.20 7.58 37.72 3 0 8.53 -999 ? O16 P6G A 276 >TYR~A 262 4.22 8.21 40.03 2.77 6.16 41.28 3.49 7.19 40.66 3 0 -4.11 -999 ? C14 P6G A 276s >ALA~A 263 6.03 13.35 37.31 7.30 13.33 36.47 6.67 13.34 36.89 2 0 4.39 -999 ? C8 P6G A 276 >GLU~A 264 1.42 14.17 37.30 -0.23 14.84 38.42 0.59 14.50 37.86 2 0 9.34 -999 ? NA NA A 279 >ARG.A 265 0.00 17.47 29.69 -1.71 15.61 27.92 -0.85 16.54 28.80 2 0 14.74 -999 ? NA NA A 279 >GLY.A 266 5.33 19.52 32.44 5.52 18.76 32.69 5.42 19.14 32.57 1 0 9.22 -999 ? NA NA A 279 >GLY.A 267 7.59 17.57 34.76 7.75 17.63 33.98 7.67 17.60 34.37 1 0 7.95 -999 ? O7 P6G A 276 >ILE^A 268 12.13 18.42 33.91 12.57 19.14 34.22 12.35 18.78 34.06 3 0 9.73 -999 ? C6 P6G A 276 >ILE^A 269 13.28 13.37 36.47 12.67 12.30 37.22 12.97 12.84 36.84 3 0 4.69 -999 ? C6 P6G A 276 >LEU^A 270 18.08 16.42 35.77 19.36 17.84 36.80 18.72 17.13 36.28 3 0 10.72 -999 ? O4 P6G A 276 >SER^A 271 20.37 12.96 37.24 21.02 10.84 38.16 20.70 11.90 37.70 2 0 9.82 -999 ? O4 P6G A 276 >CYH^A 272 24.11 13.61 37.34 24.16 15.71 39.16 24.14 14.66 38.25 2 0 10.65 -999 ? O2 EDO A 277 >GLU^A 273 28.40 10.61 36.69 29.96 10.21 35.30 29.18 10.41 36.00 2 0 15.26 -999 ? O2 EDO A 277 >THR.A 274 29.14 14.31 41.13 27.65 14.16 42.72 28.40 14.24 41.92 2 0 8.55 -999 ? O2 EDO A 277 >LYS.A 275 32.71 14.43 42.50 31.91 17.57 46.29 32.31 16.00 44.40 2 0 11.98 -999 ? O2 EDO A 277