REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 27-NOV-07 3BGU COMPND FERREDOXIN-LIKE PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOBIFIDA FUSCA; SOURCE 3 ORGANISM_TAXID: 269800; SOURCE 4 STRAIN: YX; SOURCE 5 GENE: YP_288824.1, TFU_0763; 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 86 8 HET MSE B 1 8 HET MSE B 86 8 HET CL A 101 1 HET ACT B 102 4 HET EDO A 102 4 HET EDO A 103 4 HET EDO A 104 4 HET EDO A 105 4 HET EDO A 106 4 HET EDO B 103 4 HET EDO A 107 4 HET EDO A 108 4 HET EDO A 109 4 HET EDO B 104 4 HET EDO A 110 4 HET EDO A 111 4 HET EDO B 105 4 HET NBZ A 112 9 SITE 1 AC1 5 ALA A 32 ALA A 33 ASP A 75 EDO A 105 SITE 1 AC2 5 LEU B 27 TYR B 40 TYR B 70 HIS B 76 SITE 1 AC3 7 HIS A 5 PHE A 67 GLN A 71 HIS A 76 SITE 1 AC4 5 LEU A 27 PRO A 31 TYR A 40 TYR A 70 SITE 1 AC5 4 LYS A 38 ASP A 62 HOH A 171 ASP B 72 SITE 1 AC6 4 ALA A 33 HIS A 73 CL A 101 HOH A 192 SITE 1 AC7 2 ALA A 41 PHE A 42 SITE 1 AC8 5 TYR B 40 ALA B 41 HOH B 134 HOH B 141 SITE 1 AC9 6 ASN A -5 LEU A -4 GLU A -6 ASP A 89 SITE 1 BC1 3 TRP A 11 ASP A 54 HOH A 169 SITE 1 BC2 4 GLY A 51 EDO A 110 EDO A 111 HOH A 158 SITE 1 BC3 4 PHE B 42 GLY B 43 HOH B 177 HOH B 178 SITE 1 BC4 6 ARG A 10 GLY A 51 ASN A 52 EDO A 109 SITE 1 BC5 6 ASP A 45 TYR A 53 ASP A 54 EDO A 109 SITE 1 BC6 3 LEU B -4 GLU B -6 ASN B -5 SITE 1 BC7 10 HIS A 5 ALA A 7 PHE A 9 LEU A 27 >HIS.A -8 32.32 -38.53 42.24 31.55 -37.10 40.91 31.93 -37.82 41.58 3 0 7.47 -999 ? O1 EDO A 106 >ASN.A -5 29.90 -41.58 32.00 29.84 -42.46 30.04 29.87 -42.02 31.02 2 0 -7.74 -999 ? O1 EDO A 104s >TYR.A -3 32.49 -44.83 26.57 32.70 -46.37 24.23 32.60 -45.60 25.40 3 0 8.43 -999 ? O1 EDO A 104 >PHE.A -2 33.38 -38.23 26.31 33.23 -36.90 28.74 33.31 -37.57 27.52 3 0 7.65 -999 ? O1 EDO A 104 >GLN.A -1 29.96 -42.38 21.18 30.64 -44.39 21.08 30.30 -43.38 21.13 2 0 6.08 -999 ? C1 EDO A 104 >GLY.A 0 33.91 -37.82 20.22 33.82 -37.92 21.05 33.87 -37.87 20.63 1 0 7.67 -999 ? O1 EDO A 104 >MET?A 1 35.51 -34.95 22.04 37.27 -31.01 21.39 36.39 -32.98 21.71 2 0 13.37 -999 ? O1 EDO A 104 >GLY^A 2 34.55 -34.73 25.68 34.98 -34.20 25.24 34.77 -34.46 25.46 1 0 9.09 -999 ? O1 EDO A 104 >ILE^A 3 32.92 -30.34 25.76 32.71 -29.35 24.76 32.82 -29.84 25.26 3 0 9.62 -999 ? C2 EDO A 102 >ARG^A 4 35.29 -30.48 33.81 35.42 -33.13 35.27 35.35 -31.80 34.54 2 0 11.15 -999 ? O1 EDO A 106 >HIS^A 5 29.39 -25.70 30.68 28.57 -23.87 31.25 28.98 -24.78 30.96 3 0 3.66 -999 ? C2 EDO A 102s >ILE^A 6 33.29 -24.84 34.52 34.31 -25.26 35.42 33.80 -25.05 34.97 3 0 8.57 -999 ? O2 NBZ A 112 >ALA^A 7 30.02 -21.91 35.07 28.58 -21.67 34.58 29.30 -21.79 34.82 2 0 -3.45 -999 ? O2 NBZ A 112s >LEU^A 8 32.09 -19.73 38.80 33.59 -21.30 39.19 32.84 -20.51 39.00 3 0 9.63 -999 ? O1 NBZ A 112 >PHE^A 9 26.14 -19.20 38.89 25.12 -21.03 37.01 25.63 -20.11 37.95 3 0 -4.73 -999 ? O1 NBZ A 112s >ARG^A 10 30.66 -12.08 43.31 30.96 -9.43 41.69 30.81 -10.76 42.50 2 0 -4.66 -999 ? C1 EDO A 110s >TRP^A 11 24.54 -16.95 45.68 23.23 -18.62 42.38 23.88 -17.79 44.03 3 0 -6.24 -999 ? C2 EDO A 108s >ASN.A 12 22.62 -9.72 42.54 20.75 -10.53 42.11 21.69 -10.12 42.32 2 0 8.27 -999 ? O2 EDO A 108 >ASP.A 13 21.76 -7.39 47.19 23.64 -6.46 47.40 22.70 -6.93 47.30 2 0 6.05 -999 ? O1 EDO A 108 >THR.A 14 18.48 -10.25 45.85 17.30 -10.50 44.01 17.89 -10.38 44.93 2 0 10.05 -999 ? O1 EDO A 108 >VAL.A 15 19.44 -13.82 46.75 20.51 -15.19 45.39 19.98 -14.51 46.07 3 0 6.77 -999 ? C1 EDO A 108 >THR~A 16 18.27 -15.79 49.86 16.11 -15.41 49.76 17.19 -15.60 49.81 2 0 10.29 -999 ? C1 EDO A 108 >PRO~A 17 19.35 -18.28 53.28 19.14 -18.56 51.07 19.25 -18.42 52.17 3 0 9.28 -999 ? C1 EDO A 108 >ASP~A 18 14.49 -20.29 50.53 14.14 -20.83 52.57 14.32 -20.56 51.55 2 0 14.69 -999 ? C1 EDO A 108 >GLN~A 19 15.52 -17.06 46.10 15.95 -15.08 45.49 15.74 -16.07 45.80 2 0 10.79 -999 ? C1 EDO A 108 >VAL~A 20 19.90 -21.19 46.41 21.95 -20.74 47.08 20.93 -20.97 46.75 3 0 9.47 -999 ? C1 EDO A 108 >GLU~A 21 17.89 -24.66 50.01 19.30 -26.30 49.92 18.59 -25.48 49.96 2 0 11.32 -999 ? C1 EDO A 106 >GLN~A 22 13.68 -22.13 45.18 12.93 -20.15 45.12 13.31 -21.14 45.15 2 0 14.69 -999 ? C4 NBZ A 112 >VAL~A 23 18.63 -23.49 42.19 20.13 -21.99 41.58 19.38 -22.74 41.89 3 0 8.11 -999 ? C4 NBZ A 112 >ILE~A 24 20.29 -27.09 45.10 21.17 -27.43 46.13 20.73 -27.26 45.62 3 0 7.56 -999 ? C1 EDO A 106 >THR~A 25 16.38 -28.34 43.07 14.62 -28.30 44.23 15.50 -28.32 43.65 2 0 10.90 -999 ? O1 EDO A 103 >ALA~A 26 16.23 -26.95 39.53 16.18 -25.47 39.12 16.21 -26.21 39.33 2 0 7.35 -999 ? O1 EDO A 103 >LEU~A 27 21.06 -27.70 39.01 21.99 -25.89 38.38 21.53 -26.80 38.69 3 0 3.79 -999 ? O1 EDO A 103s >SER~A 28 18.83 -31.64 40.03 19.41 -31.38 42.40 19.12 -31.51 41.22 2 0 5.63 -999 ? C2 EDO A 106 >LYS~A 29 15.40 -32.05 38.28 11.66 -33.59 43.11 13.53 -32.82 40.69 2 0 12.54 -999 ? CL CL A 101 >LEU~A 30 15.62 -28.56 35.05 13.60 -27.76 34.94 14.61 -28.16 35.00 3 0 7.06 -999 ? O1 EDO A 103 >PRO.A 31 18.72 -33.58 34.47 18.73 -31.39 34.33 18.72 -32.49 34.40 3 0 -3.97 -999 ? CL CL A 101s >ALA.A 32 18.89 -31.60 30.32 19.49 -30.34 29.72 19.19 -30.97 30.02 2 0 -5.14 -999 ? O2 EDO A 103s >ALA.A 33 19.95 -35.27 30.54 19.58 -36.13 31.70 19.77 -35.70 31.12 2 0 3.70 -999 ? CL CL A 101s >ILE.A 34 20.66 -34.87 25.74 20.92 -33.49 25.29 20.79 -34.18 25.51 3 0 5.32 -999 ? C2 EDO A 105 >PRO.A 35 20.84 -39.58 24.40 21.99 -38.49 25.97 21.42 -39.04 25.19 3 0 5.01 -999 ? O2 EDO A 104 >GLU.A 36 25.24 -36.15 22.76 23.21 -36.44 22.19 24.22 -36.30 22.48 2 0 4.60 -999 ? C2 EDO A 104 >LEU^A 37 24.31 -34.63 29.54 24.49 -33.30 31.26 24.40 -33.96 30.40 3 0 5.15 -999 ? O2 EDO A 103 >LYS^A 38 27.72 -37.88 30.49 27.16 -40.68 26.03 27.44 -39.28 28.26 2 0 -2.86 -999 ? O1 EDO A 104s >ASN^A 39 29.70 -36.24 34.29 30.64 -37.97 33.66 30.17 -37.10 33.97 2 0 10.59 -999 ? C2 EDO A 103 >TYR^A 40 24.80 -33.38 35.92 22.50 -34.77 36.54 23.65 -34.07 36.23 3 0 -3.88 -999 ? C2 EDO A 103s >ALA^A 41 28.06 -31.82 39.37 29.51 -32.24 39.77 28.78 -32.03 39.57 2 0 -3.72 -999 ? O1 EDO A 106s >PHE^A 42 24.53 -28.92 40.62 22.31 -30.60 41.04 23.42 -29.76 40.83 3 0 -3.69 -999 ? C1 EDO A 106s >GLY^A 43 26.99 -26.96 44.48 27.26 -26.41 43.98 27.13 -26.69 44.23 1 0 5.95 -999 ? O1 EDO A 106 >ALA^A 44 27.33 -23.95 46.74 26.39 -23.65 47.88 26.86 -23.80 47.31 2 0 7.23 -999 ? O2 EDO A 111 >ASP.A 45 31.14 -21.11 47.49 33.11 -20.89 48.17 32.13 -21.00 47.83 2 0 -3.72 -999 ? C2 EDO A 111s >LEU.A 46 32.87 -25.22 51.06 32.29 -27.25 50.75 32.58 -26.24 50.90 3 0 7.98 -999 ? O2 EDO A 111 >GLY.A 47 33.36 -20.64 52.44 33.83 -21.25 52.21 33.59 -20.94 52.32 1 0 3.97 -999 ? O2 EDO A 111 >LEU.A 48 37.40 -23.26 51.93 36.64 -25.18 52.63 37.02 -24.22 52.28 3 0 8.67 -999 ? O2 EDO A 111 >ALA.A 49 38.56 -18.95 50.55 39.23 -19.49 49.28 38.90 -19.22 49.92 2 0 7.65 -999 ? O2 EDO A 109 >ALA.A 50 37.99 -15.23 50.84 38.91 -14.30 51.64 38.45 -14.76 51.24 2 0 5.15 -999 ? O2 EDO A 109 >GLY.A 51 36.87 -13.81 47.46 36.62 -14.56 47.63 36.74 -14.18 47.54 1 0 3.90 -999 ? C2 EDO A 110s >ASN.A 52 35.15 -18.30 46.67 36.80 -19.55 46.81 35.98 -18.93 46.74 2 0 -6.21 -999 ? C2 EDO A 111s >TYR.A 53 32.28 -15.98 41.58 32.53 -13.67 40.07 32.41 -14.83 40.83 3 0 -5.67 -999 ? C2 EDO A 110s >ASP.A 54 27.81 -17.65 45.48 28.28 -15.77 46.28 28.05 -16.71 45.88 2 0 2.78 -999 ? C2 EDO A 108s >PHE^A 55 25.74 -22.46 43.00 24.22 -24.76 42.88 24.98 -23.61 42.94 3 0 8.80 -999 ? C1 EDO A 106 >ALA^A 56 29.51 -23.88 40.54 30.82 -24.64 40.93 30.16 -24.26 40.74 2 0 8.93 -999 ? O1 EDO A 106 >VAL^A 57 27.95 -25.98 37.76 25.94 -25.69 36.94 26.95 -25.83 37.35 3 0 5.10 -999 ? C1 NBZ A 112 >VAL^A 58 29.97 -28.57 35.77 31.96 -29.14 36.56 30.96 -28.86 36.17 3 0 8.03 -999 ? C1 EDO A 103 >ALA^A 59 28.61 -30.57 32.81 27.41 -29.88 32.12 28.01 -30.22 32.47 2 0 4.61 -999 ? O2 EDO A 103 >ASP^A 60 31.34 -34.21 31.28 32.49 -33.56 32.90 31.92 -33.89 32.09 2 0 9.96 -999 ? C2 EDO A 103 >LEU^A 61 28.64 -31.94 26.66 26.84 -31.08 27.62 27.74 -31.51 27.14 3 0 7.92 -999 ? C2 EDO A 102 >ASP^A 62 29.38 -36.88 23.98 30.56 -38.20 22.76 29.97 -37.54 23.37 2 0 -3.71 -999 ? O1 EDO A 104s >GLY~A 63 31.00 -33.26 21.28 30.66 -32.93 21.92 30.83 -33.10 21.60 1 0 7.63 -999 ? O1 EDO A 104 >GLU~A 64 32.22 -28.58 19.32 33.17 -27.36 17.86 32.69 -27.97 18.59 2 0 12.93 -999 ? C1 EDO A 102 >ASP~A 65 26.58 -32.44 17.88 27.18 -32.00 15.88 26.88 -32.22 16.88 2 0 10.10 -999 ? C1 EDO A 104 >GLY~A 66 26.20 -32.54 22.39 26.37 -31.76 22.09 26.29 -32.15 22.24 1 0 7.08 -999 ? O1 EDO A 104 >PHE~A 67 28.51 -27.10 24.33 28.72 -24.72 25.76 28.61 -25.91 25.04 3 0 -4.76 -999 ? C1 EDO A 102s >ARG~A 68 26.63 -25.29 20.33 28.77 -23.06 20.70 27.70 -24.17 20.51 2 0 7.24 -999 ? O1 EDO A 102 >ALA~A 69 21.83 -29.76 22.01 21.88 -31.27 21.77 21.86 -30.51 21.89 2 0 8.89 -999 ? O2 EDO A 105 >TYR~A 70 23.80 -29.17 27.91 24.12 -28.60 30.60 23.96 -28.89 29.26 3 0 4.47 -999 ? O2 EDO A 103s >GLN~A 71 24.64 -24.43 24.90 25.74 -23.20 23.58 25.19 -23.82 24.24 2 0 -4.00 -999 ? O1 EDO A 102s >ASP~A 72 19.04 -26.10 21.93 20.11 -24.78 20.72 19.58 -25.44 21.32 2 0 9.41 -999 ? O1 EDO A 102 >HIS~A 73 17.06 -30.49 26.75 15.82 -32.02 27.49 16.44 -31.25 27.12 3 0 -4.02 -999 ? O2 EDO A 105s >PRO~A 74 12.91 -28.57 25.92 14.56 -27.40 26.86 13.73 -27.99 26.39 3 0 7.25 -999 ? O2 EDO A 105 >ASP~A 75 16.12 -29.42 31.11 14.94 -31.11 31.50 15.53 -30.27 31.30 2 0 -3.37 -999 ? CL CL A 101s >HIS~A 76 20.68 -25.44 29.29 22.44 -24.37 29.64 21.56 -24.90 29.46 3 0 3.91 -999 ? O2 EDO A 102s >ARG~A 77 15.52 -22.75 25.33 12.48 -23.17 25.81 14.00 -22.96 25.57 2 0 12.24 -999 ? O2 EDO A 105 >ALA~A 78 14.23 -23.30 32.13 13.34 -24.45 32.44 13.78 -23.88 32.29 2 0 9.16 -999 ? C4 NBZ A 112 >ALA~A 79 17.25 -23.53 34.48 18.31 -24.67 34.48 17.78 -24.10 34.48 2 0 4.05 -999 ? C4 NBZ A 112 >LEU~A 80 19.27 -20.28 31.41 21.14 -20.84 30.40 20.21 -20.56 30.90 3 0 -4.81 -999 ? C5 NBZ A 112s >ALA~A 81 15.71 -18.57 33.45 14.32 -19.03 32.89 15.02 -18.80 33.17 2 0 9.38 -999 ? C4 NBZ A 112 >ILE~A 82 15.62 -20.76 37.77 14.99 -21.78 38.56 15.31 -21.27 38.16 3 0 8.31 -999 ? C4 NBZ A 112 >ILE~A 83 20.49 -19.22 37.24 21.47 -20.11 37.37 20.98 -19.67 37.30 3 0 4.98 -999 ? C5 NBZ A 112 >ALA~A 84 19.43 -15.24 35.49 18.78 -15.05 34.12 19.11 -15.15 34.81 2 0 8.60 -999 ? O1 NBZ A 112 >PRO.A 85 15.69 -14.05 37.40 17.83 -13.37 37.48 16.76 -13.71 37.44 3 0 11.57 -999 ? C5 NBZ A 112 >MET?A 86 19.88 -14.03 40.76 18.52 -17.87 41.75 19.20 -15.95 41.25 2 0 10.16 -999 ? C4 NBZ A 112 >LEU^A 87 23.53 -13.65 37.69 23.95 -15.76 37.12 23.74 -14.70 37.41 3 0 7.51 -999 ? O1 NBZ A 112 >ALA^A 88 25.70 -10.46 39.97 26.31 -10.14 41.35 26.00 -10.30 40.66 2 0 5.94 -999 ? O2 EDO A 108 >ASP^A 89 29.57 -11.85 38.15 30.81 -11.99 36.52 30.19 -11.92 37.33 2 0 -2.90 -999 ? O1 EDO A 107s >ARG^A 90 26.51 -17.50 33.30 27.88 -18.98 30.96 27.19 -18.24 32.13 2 0 3.92 -999 ? O2 NBZ A 112s >VAL^A 91 32.02 -16.69 34.38 33.97 -15.82 34.83 32.99 -16.26 34.60 3 0 -4.15 -999 ? C1 EDO A 107s >ALA^A 92 32.30 -19.78 32.15 31.04 -19.93 31.30 31.67 -19.85 31.72 2 0 5.48 -999 ? O2 NBZ A 112 >VAL^A 93 34.82 -21.98 30.31 37.03 -21.97 30.73 35.92 -21.97 30.52 3 0 9.29 -999 ? C1 EDO A 102 >GLN^A 94 32.05 -24.90 27.25 31.50 -22.83 27.13 31.77 -23.86 27.19 2 0 4.68 -999 ? C1 EDO A 102 >PHE^A 95 38.63 -27.74 30.10 38.57 -29.19 32.47 38.60 -28.47 31.29 3 0 13.30 -999 ? C1 EDO A 102 >ALA^A 96 38.51 -30.52 26.20 39.40 -30.68 24.97 38.96 -30.60 25.58 2 0 15.09 -999 ? C1 EDO A 102 >LEU.A 97 37.12 -33.71 29.52 36.62 -34.00 31.55 36.87 -33.86 30.54 3 0 13.30 -999 ? O1 EDO A 104 >ASN.B -5 23.22 -30.19 6.38 21.29 -29.48 6.94 22.26 -29.84 6.66 2 0 -7.35 -999 ? O1 EDO B 105s >TYR.B -3 29.92 -26.53 7.69 32.12 -25.42 8.96 31.02 -25.98 8.32 3 0 10.66 -999 ? O1 EDO B 105 >PHE.B -2 30.55 -32.89 6.91 28.33 -34.08 5.70 29.44 -33.49 6.30 3 0 5.52 -999 ? C1 EDO B 105 >GLN.B -1 33.05 -29.02 12.64 33.15 -28.63 14.73 33.10 -28.83 13.68 2 0 14.97 -999 ? C1 EDO A 104 >GLY.B 0 35.71 -33.44 9.74 35.08 -33.23 9.28 35.40 -33.34 9.51 1 0 12.28 -999 ? C1 EDO B 105 >MET?B 1 35.23 -36.16 7.16 36.72 -39.95 5.85 35.98 -38.06 6.51 2 0 12.66 -999 ? C2 EDO B 105 >GLY^B 2 31.57 -36.28 6.07 32.21 -36.88 5.94 31.89 -36.58 6.01 1 0 7.48 -999 ? C1 EDO B 105 >ILE^B 3 30.62 -40.74 7.40 31.34 -41.85 8.04 30.98 -41.30 7.72 3 0 11.17 -999 ? C1 EDO B 105 >ARG^B 4 25.02 -40.81 1.35 23.83 -38.19 0.28 24.42 -39.50 0.81 2 0 5.32 -999 ? O2 EDO B 105 >HIS^B 5 24.56 -45.54 8.01 23.59 -47.34 8.47 24.08 -46.44 8.24 3 0 5.90 -999 ? OXT ACT B 102 >ILE^B 6 23.46 -46.57 2.57 23.33 -46.25 1.20 23.39 -46.41 1.88 3 0 10.47 -999 ? OXT ACT B 102 >ALA^B 7 21.07 -49.33 5.22 20.64 -49.53 6.65 20.85 -49.43 5.93 2 0 5.66 -999 ? OXT ACT B 102 >LEU^B 8 19.17 -51.58 1.42 19.64 -50.07 -0.07 19.40 -50.83 0.68 3 0 11.45 -999 ? OXT ACT B 102 >PHE^B 9 15.83 -52.07 6.40 16.97 -50.36 8.26 16.40 -51.22 7.33 3 0 6.53 -999 ? CH3 ACT B 102 >ARG^B 10 14.67 -59.33 0.36 16.35 -61.87 0.73 15.51 -60.60 0.54 2 0 18.61 -999 ? OXT ACT B 102 >TRP^B 11 9.43 -54.30 4.04 11.42 -52.69 7.00 10.43 -53.49 5.52 3 0 11.38 -999 ? CH3 ACT B 102 >ASN.B 12 10.97 -61.50 7.37 10.43 -60.80 9.30 10.70 -61.15 8.33 2 0 15.94 -999 ? CH3 ACT B 102 >ASP.B 13 6.46 -63.72 5.72 6.54 -64.46 3.76 6.50 -64.09 4.74 2 0 22.26 -999 ? CH3 ACT B 102 >THR.B 14 5.92 -60.97 9.28 6.91 -60.98 11.22 6.42 -60.98 10.25 2 0 17.64 -999 ? CH3 ACT B 102 >VAL.B 15 5.88 -57.42 7.93 7.61 -56.15 7.66 6.75 -56.79 7.80 3 0 14.99 -999 ? CH3 ACT B 102 >THR~B 16 2.66 -55.54 7.23 1.64 -56.00 9.09 2.15 -55.77 8.16 2 0 16.70 -999 ? C2 EDO B 104 >PRO~B 17 0.61 -53.16 4.10 2.00 -52.83 5.82 1.31 -52.99 4.96 3 0 13.49 -999 ? C2 EDO B 104 >ASP~B 18 0.05 -51.34 10.14 -1.88 -50.79 9.49 -0.92 -51.06 9.82 2 0 14.77 -999 ? C2 EDO B 104 >GLN~B 19 4.23 -54.40 11.62 4.85 -56.45 11.77 4.54 -55.43 11.70 2 0 15.62 -999 ? CH3 ACT B 102 >VAL~B 20 6.26 -50.17 7.68 6.80 -50.51 5.56 6.53 -50.34 6.62 3 0 9.31 -999 ? O2 EDO B 104 >GLU~B 21 2.71 -45.99 6.84 3.51 -44.02 6.67 3.11 -45.01 6.75 2 0 5.95 -999 ? C2 EDO B 104 >VAL~B 23 8.85 -47.46 11.09 10.25 -48.99 10.40 9.55 -48.22 10.74 3 0 7.55 -999 ? CH3 ACT B 102 >ILE~B 24 7.34 -44.16 7.79 6.97 -43.98 6.53 7.15 -44.07 7.16 3 0 4.09 -999 ? C2 EDO B 104 >THR~B 25 6.76 -42.57 11.97 4.75 -42.50 12.88 5.75 -42.54 12.43 2 0 8.54 -999 ? O1 EDO B 104 >ALA~B 26 9.64 -43.62 14.27 10.02 -45.05 14.62 9.83 -44.33 14.44 2 0 7.50 -999 ? CH3 ACT B 102 >LEU~B 27 12.66 -43.28 10.51 13.45 -45.35 10.57 13.05 -44.32 10.54 3 0 -4.45 -999 ? CH3 ACT B 102s >SER~B 28 10.64 -39.26 11.27 8.38 -39.28 12.08 9.51 -39.27 11.67 2 0 6.31 -999 ? O1 EDO B 104 >LYS~B 29 11.33 -38.31 14.91 6.22 -40.97 17.66 8.77 -39.64 16.28 2 0 12.18 -999 ? O1 EDO B 104 >LEU~B 30 15.69 -40.28 14.09 15.80 -42.22 15.06 15.74 -41.25 14.57 3 0 5.49 -999 ? O ACT B 102 >PRO~B 31 15.45 -36.38 11.18 16.08 -36.42 13.34 15.76 -36.40 12.26 3 0 8.19 -999 ? C1 EDO B 103 >ALA~B 32 14.99 -33.80 16.17 13.51 -33.56 16.44 14.25 -33.68 16.30 2 0 10.28 -999 ? O2 EDO A 105 >ALA~B 33 16.27 -36.36 18.68 15.57 -37.67 18.83 15.92 -37.02 18.75 2 0 8.06 -999 ? O2 EDO A 105 >ILE~B 34 19.99 -38.38 16.55 20.40 -39.80 16.43 20.19 -39.09 16.49 3 0 7.74 -999 ? O ACT B 102 >PRO.B 35 22.61 -34.31 19.36 21.62 -34.56 17.37 22.12 -34.44 18.36 3 0 7.90 -999 ? C2 EDO A 104 >GLU.B 36 26.07 -36.88 17.25 24.74 -37.15 18.88 25.41 -37.01 18.06 2 0 4.68 -999 ? C1 EDO A 104 >LEU.B 37 20.99 -36.91 12.22 20.40 -38.90 11.98 20.69 -37.90 12.10 3 0 7.24 -999 ? O ACT B 102 >LYS.B 38 23.51 -33.84 9.67 26.45 -31.79 13.35 24.98 -32.82 11.51 2 0 11.73 -999 ? C1 EDO B 105 >ASN^B 39 21.48 -35.09 5.61 22.53 -33.31 5.12 22.01 -34.20 5.36 2 0 4.87 -999 ? O1 EDO B 105 >TYR^B 40 17.73 -39.49 9.16 17.04 -42.03 10.10 17.38 -40.76 9.63 3 0 4.63 -999 ? O ACT B 102s >ALA^B 41 16.46 -39.57 4.47 16.91 -39.22 3.06 16.69 -39.40 3.76 2 0 -3.70 -999 ? C2 EDO B 103s >PHE^B 42 13.31 -42.42 6.63 11.45 -40.81 7.95 12.38 -41.61 7.29 3 0 -4.48 -999 ? O2 EDO B 104s >GLY^B 43 11.57 -44.51 2.72 12.18 -45.02 2.64 11.88 -44.77 2.68 1 0 -3.41 -999 ? O2 EDO B 104s >ALA^B 44 9.93 -47.45 0.99 8.44 -47.74 1.14 9.19 -47.60 1.07 2 0 6.45 -999 ? O2 EDO B 104 >ASP.B 45 11.53 -50.18 -2.63 12.16 -50.45 -4.66 11.84 -50.31 -3.64 2 0 12.26 -999 ? O2 EDO B 104 >LEU.B 46 9.54 -46.12 -6.02 9.35 -44.06 -5.26 9.45 -45.09 -5.64 3 0 9.96 -999 ? O2 EDO B 104 >GLY.B 47 8.60 -50.69 -7.18 9.04 -50.08 -7.45 8.82 -50.38 -7.32 1 0 14.06 -999 ? O2 EDO B 104 >LEU.B 48 11.36 -48.12 -10.22 10.40 -46.18 -10.06 10.88 -47.15 -10.14 3 0 14.95 -999 ? O2 EDO B 104 >ALA.B 49 13.00 -52.45 -10.51 14.42 -51.94 -10.34 13.71 -52.19 -10.42 2 0 17.98 -999 ? O2 EDO B 104 >ALA.B 50 12.59 -56.19 -10.12 12.60 -57.13 -11.34 12.59 -56.66 -10.73 2 0 21.64 -999 ? O2 EDO B 104 >GLY.B 51 14.56 -57.56 -7.20 14.35 -56.79 -7.14 14.45 -57.17 -7.17 1 0 19.72 -999 ? O2 EDO B 104 >ASN.B 52 14.32 -53.01 -5.43 15.07 -51.80 -6.99 14.70 -52.41 -6.21 2 0 15.61 -999 ? O2 EDO B 104 >TYR.B 53 17.12 -55.21 -0.25 18.76 -57.47 0.21 17.94 -56.34 -0.02 3 0 14.89 -999 ? OXT ACT B 102 >ASP.B 54 11.31 -53.68 1.37 10.81 -55.59 0.54 11.06 -54.64 0.95 2 0 14.05 -999 ? O2 EDO B 104 >PHE^B 55 12.24 -48.91 4.49 11.39 -46.67 5.94 11.82 -47.79 5.22 3 0 6.37 -999 ? O2 EDO B 104 >ALA^B 56 16.28 -47.46 2.65 16.71 -46.74 1.32 16.50 -47.10 1.98 2 0 8.94 -999 ? O2 EDO B 104 >VAL^B 57 17.90 -45.28 5.30 17.50 -45.49 7.41 17.70 -45.38 6.36 3 0 5.25 -999 ? C ACT B 102 >VAL^B 58 20.55 -42.67 4.50 20.87 -42.27 2.35 20.71 -42.47 3.43 3 0 8.53 -999 ? C2 EDO B 103 >ALA^B 59 22.18 -40.83 7.36 22.16 -41.54 8.73 22.17 -41.19 8.05 2 0 5.57 -999 ? O ACT B 102 >ASP^B 60 24.76 -37.09 5.99 24.21 -37.69 4.07 24.49 -37.39 5.03 2 0 5.67 -999 ? C1 EDO B 105 >LEU^B 61 27.55 -39.08 10.62 25.77 -40.38 11.00 26.66 -39.73 10.81 3 0 9.55 -999 ? O ACT B 102 >ASP^B 62 30.23 -34.29 11.39 31.86 -33.00 11.08 31.05 -33.65 11.24 2 0 10.84 -999 ? C1 EDO B 105 >GLY~B 63 33.32 -38.00 11.08 32.56 -38.25 11.10 32.94 -38.13 11.09 1 0 12.65 -999 ? C1 EDO B 105 >GLU~B 64 35.47 -42.81 11.09 36.89 -44.38 11.18 36.18 -43.60 11.14 2 0 15.64 -999 ? C1 EDO A 104 >ASP~B 65 33.69 -38.88 16.48 35.60 -39.38 17.27 34.65 -39.13 16.88 2 0 10.18 -999 ? C1 EDO A 104 >GLY~B 66 29.58 -38.78 14.56 29.91 -39.54 14.52 29.74 -39.16 14.54 1 0 8.19 -999 ? C1 EDO A 104 >PHE~B 67 29.04 -44.24 11.72 28.04 -46.76 11.25 28.54 -45.50 11.49 3 0 9.52 -999 ? OXT ACT B 102 >ARG~B 68 31.65 -46.03 15.78 32.85 -48.29 14.05 32.25 -47.16 14.91 2 0 13.19 -999 ? C1 EDO A 104 >ALA~B 69 27.47 -41.30 18.33 27.70 -39.80 18.34 27.58 -40.55 18.34 2 0 3.93 -999 ? C1 EDO A 104 >TYR~B 70 23.57 -42.42 13.63 21.81 -43.83 12.00 22.69 -43.12 12.82 3 0 -4.61 -999 ? O ACT B 102s >GLN~B 71 26.83 -46.80 14.76 28.45 -48.23 14.84 27.64 -47.51 14.80 2 0 10.01 -999 ? OXT ACT B 102 >ASP~B 72 26.38 -44.91 20.83 26.53 -45.26 22.94 26.45 -45.08 21.89 2 0 -3.91 -999 ? O2 EDO A 104s >HIS~B 73 21.13 -40.83 20.13 19.87 -39.36 20.93 20.50 -40.10 20.53 3 0 5.11 -999 ? C2 EDO A 104 >PRO~B 74 20.13 -43.09 24.30 19.92 -44.08 22.33 20.02 -43.59 23.31 3 0 5.65 -999 ? O2 EDO A 104 >ASP~B 75 16.30 -41.75 19.83 15.36 -40.72 21.44 15.83 -41.24 20.63 2 0 7.34 -999 ? C2 EDO A 105 >HIS~B 76 20.42 -45.46 15.69 21.14 -46.68 14.13 20.78 -46.07 14.91 3 0 -3.94 -999 ? OXT ACT B 102s >ARG~B 77 21.83 -48.69 21.52 20.83 -47.48 24.21 21.33 -48.09 22.87 2 0 7.48 -999 ? O2 EDO A 104 >ALA~B 78 14.97 -47.84 20.03 14.24 -46.69 20.72 14.60 -47.26 20.37 2 0 9.37 -999 ? CH3 ACT B 102 >ALA~B 79 14.34 -47.52 16.26 14.86 -46.44 15.36 14.60 -46.98 15.81 2 0 4.13 -999 ? CH3 ACT B 102 >LEU~B 80 17.95 -50.68 15.85 19.63 -50.06 14.64 18.79 -50.37 15.24 3 0 5.17 -999 ? OXT ACT B 102 >ALA~B 81 14.49 -52.51 18.03 14.38 -52.17 19.55 14.44 -52.34 18.79 2 0 10.03 -999 ? CH3 ACT B 102 >ILE~B 82 10.68 -50.33 15.71 9.80 -49.26 15.78 10.24 -49.79 15.74 3 0 8.43 -999 ? CH3 ACT B 102 >ILE~B 83 14.01 -51.93 12.10 14.50 -51.04 11.14 14.26 -51.48 11.62 3 0 5.70 -999 ? CH3 ACT B 102 >ALA~B 84 14.83 -55.91 13.99 15.49 -56.07 15.37 15.16 -55.99 14.68 2 0 10.43 -999 ? CH3 ACT B 102 >PRO.B 85 10.89 -57.06 15.72 12.36 -57.85 14.20 11.62 -57.45 14.96 3 0 12.64 -999 ? CH3 ACT B 102 >MET?B 86 10.75 -57.20 10.66 9.21 -53.22 11.31 9.98 -55.21 10.99 2 0 10.22 -999 ? CH3 ACT B 102 >LEU^B 87 15.35 -57.57 9.20 16.10 -55.54 9.05 15.73 -56.55 9.12 3 0 10.49 -999 ? OXT ACT B 102 >ALA^B 88 14.63 -60.74 6.28 13.88 -61.04 4.95 14.26 -60.89 5.61 2 0 16.39 -999 ? CH3 ACT B 102 >ASP^B 89 18.24 -59.30 3.92 20.30 -59.15 3.66 19.27 -59.23 3.79 2 0 14.56 -999 ? OXT ACT B 102 >ARG^B 90 20.94 -53.69 9.07 23.65 -52.18 9.23 22.30 -52.94 9.15 2 0 7.30 -999 ? OXT ACT B 102 >VAL^B 91 22.83 -54.48 3.86 22.34 -55.14 1.80 22.59 -54.81 2.83 3 0 12.19 -999 ? OXT ACT B 102 >ALA^B 92 24.93 -51.45 4.77 24.89 -51.19 6.29 24.91 -51.32 5.53 2 0 8.83 -999 ? OXT ACT B 102 >VAL^B 93 27.83 -49.34 3.63 28.60 -49.42 1.59 28.21 -49.38 2.61 3 0 12.91 -999 ? OXT ACT B 102 >GLN^B 94 28.74 -46.41 7.61 28.49 -48.49 8.10 28.61 -47.45 7.85 2 0 10.06 -999 ? OXT ACT B 102 >PHE^B 95 30.04 -43.58 0.57 28.01 -42.13 -0.69 29.03 -42.86 -0.06 3 0 8.94 -999 ? O2 EDO B 105 >ALA^B 96 33.21 -40.76 2.65 34.69 -40.59 2.55 33.95 -40.68 2.60 2 0 10.33 -999 ? O2 EDO B 105 >LEU.B 97 30.03 -37.19 1.83 27.90 -37.45 1.82 28.97 -37.32 1.82 3 0 4.26 -999 ? O2 EDO B 105