REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 05-APR-07 2PFW COMPND CUPIN 2, CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA FRIGIDIMARINA; SOURCE 3 ORGANISM_TAXID: 318167; SOURCE 4 STRAIN: NCIMB 400; SOURCE 5 GENE: YP_751781.1, SFRI_3105; 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 26 8 HET MSE A 34 8 HET MSE B 1 8 HET MSE B 26 8 HET MSE B 34 8 HET EDO B 116 4 HET EDO B 117 4 HET EDO B 118 4 HET EDO A 116 4 HET EDO B 119 4 SITE 1 AC1 9 ALA B 50 HIS B 51 HIS B 53 VAL B 83 SITE 1 AC2 4 GLN B 55 PHE B 81 LEU B 99 ASP B 101 SITE 1 AC3 3 HOH A 145 GLU B 5 HIS B 6 SITE 1 AC4 6 PHE A 40 GLN A 55 SER A 57 PHE A 81 SITE 1 AC5 3 LYS B 37 TRP B 39 ILE B 98 >MET?A 1 68.08 34.48 26.81 67.87 38.29 24.67 67.98 36.38 25.74 2 0 17.11 -999 ? O2 EDO B 116 >GLN.A 2 66.72 33.30 30.80 66.44 31.29 31.40 66.58 32.29 31.10 2 0 17.08 -999 ? O2 EDO B 116 >GLN.A 3 62.65 37.76 29.99 61.13 38.43 31.31 61.89 38.09 30.65 2 0 9.27 -999 ? O2 EDO B 116 >SER.A 4 63.39 39.81 25.64 61.25 40.11 24.56 62.32 39.96 25.10 2 0 11.15 -999 ? O2 EDO B 116 >GLU.A 5 64.58 45.84 26.36 66.35 45.73 27.48 65.47 45.78 26.92 2 0 15.52 -999 ? O2 EDO B 116 >HIS.A 6 59.81 44.90 29.77 60.00 43.97 31.65 59.90 44.43 30.71 3 0 8.67 -999 ? O2 EDO B 116 >PHE^A 7 59.61 49.26 25.42 57.75 50.45 27.12 58.68 49.86 26.27 3 0 10.75 -999 ? O1 EDO B 117 >SER^A 8 61.63 46.49 20.66 62.13 44.14 21.04 61.88 45.31 20.85 2 0 14.52 -999 ? O2 EDO B 116 >PHE.A 9 62.68 51.13 19.15 61.80 52.90 21.08 62.24 52.01 20.12 3 0 15.47 -999 ? O1 EDO B 117 >GLY.A 10 61.93 47.53 14.33 62.47 48.07 14.62 62.20 47.80 14.47 1 0 17.17 -999 ? O1 EDO B 117 >GLU.A 11 63.46 51.73 12.46 63.16 51.12 10.46 63.31 51.42 11.46 2 0 19.06 -999 ? O2 EDO B 119 >GLN.A 12 67.05 50.29 17.27 67.42 50.94 19.27 67.23 50.62 18.27 2 0 20.21 -999 ? O1 EDO B 117 >THR.A 13 66.58 44.61 16.25 65.06 43.57 17.40 65.82 44.09 16.82 2 0 17.05 -999 ? O2 EDO A 116 >GLU.A 14 70.47 40.84 13.03 71.82 41.94 11.84 71.14 41.39 12.44 2 0 18.46 -999 ? O2 EDO A 116 >ILE.A 15 66.36 41.79 9.72 65.48 42.46 8.98 65.92 42.13 9.35 3 0 13.95 -999 ? O2 EDO A 116 >GLU^A 16 69.25 35.43 11.84 69.35 34.43 13.70 69.30 34.93 12.77 2 0 13.71 -999 ? O2 EDO A 116 >ASP^A 17 70.05 35.96 6.29 70.16 34.50 4.78 70.10 35.23 5.54 2 0 14.02 -999 ? O2 EDO A 116 >ILE.A 18 66.50 31.92 8.90 65.32 32.20 9.54 65.91 32.06 9.22 3 0 8.95 -999 ? O2 EDO A 116 >GLY.A 19 68.04 30.92 4.40 67.34 31.15 4.77 67.69 31.04 4.58 1 0 11.79 -999 ? O2 EDO A 116 >GLY.A 20 65.28 29.64 2.12 65.51 30.44 2.17 65.39 30.04 2.14 1 0 10.62 -999 ? O2 EDO A 116 >GLY.A 21 64.43 33.18 1.02 64.40 32.92 1.82 64.42 33.05 1.42 1 0 10.71 -999 ? O2 EDO A 116 >LEU^A 22 62.87 32.70 5.44 60.84 31.97 5.07 61.85 32.33 5.25 3 0 5.93 -999 ? O2 EDO A 116 >LYS^A 23 64.35 36.67 6.99 64.42 40.37 3.23 64.39 38.52 5.11 2 0 12.77 -999 ? O2 EDO A 116 >ARG^A 24 62.60 33.63 12.99 64.76 31.38 13.21 63.68 32.51 13.10 2 0 9.05 -999 ? O2 EDO A 116 >GLN^A 25 63.23 41.86 13.85 62.58 43.79 13.27 62.90 42.83 13.56 2 0 14.36 -999 ? O2 EDO A 116 >MET?A 26 62.28 38.83 17.03 61.59 36.54 19.38 61.94 37.69 18.20 2 0 12.83 -999 ? O2 EDO A 116 >LEU^A 27 57.97 40.91 17.64 57.52 41.49 15.59 57.74 41.20 16.62 3 0 12.69 -999 ? O2 EDO A 116 >GLY^A 28 59.35 39.71 21.80 59.19 39.05 21.29 59.27 39.38 21.54 1 0 11.70 -999 ? O2 EDO B 116 >PHE^A 29 61.86 35.58 23.37 64.56 35.68 24.07 63.21 35.63 23.72 3 0 14.14 -999 ? O2 EDO B 116 >ASN^A 30 59.05 35.06 28.34 56.93 34.84 28.51 57.99 34.95 28.42 2 0 7.89 -999 ? O2 EDO B 116 >HIS.A 31 58.46 30.71 30.19 56.96 31.52 31.42 57.71 31.11 30.81 3 0 11.01 -999 ? O2 EDO B 116 >GLU.A 32 54.10 31.80 28.59 52.96 31.65 30.37 53.53 31.72 29.48 2 0 9.01 -999 ? O2 EDO B 116 >LEU^A 33 54.17 34.28 24.94 52.60 35.33 23.85 53.39 34.80 24.39 3 0 8.85 -999 ? O2 EDO B 116 >MET?A 34 56.99 34.37 21.30 60.48 32.29 19.69 58.74 33.33 20.49 2 0 11.71 -999 ? O2 EDO A 116 >ALA^A 35 56.38 36.60 18.27 55.46 37.76 18.54 55.92 37.18 18.40 2 0 11.86 -999 ? O1 EDO A 116 >VAL^A 36 58.63 37.04 15.24 59.53 35.07 15.01 59.08 36.06 15.13 3 0 8.31 -999 ? O2 EDO A 116 >LYS^A 37 58.54 38.94 11.94 57.82 44.91 10.01 58.18 41.92 10.98 2 0 13.50 -999 ? O2 EDO B 119 >ILE^A 38 58.67 35.49 8.69 59.68 34.50 9.16 59.18 35.00 8.93 3 0 4.19 -999 ? O2 EDO A 116 >TRP^A 39 60.39 42.03 5.41 61.61 41.89 9.13 61.00 41.96 7.27 3 0 11.33 -999 ? O2 EDO A 116 >PHE^A 40 57.48 34.58 3.25 56.67 32.77 5.20 57.08 33.68 4.23 3 0 -4.86 -999 ? O2 EDO A 116s >ASP.A 41 62.53 36.09 -1.22 64.10 36.77 -0.01 63.31 36.43 -0.61 2 0 12.32 -999 ? O2 EDO A 116 >LYS.A 42 58.96 35.99 -3.84 59.00 41.00 -7.62 58.98 38.49 -5.73 2 0 18.89 -999 ? O2 EDO A 116 >GLY.A 43 58.04 32.29 -3.86 58.41 32.66 -3.25 58.23 32.48 -3.56 1 0 12.35 -999 ? C2 EDO A 116 >ALA^A 44 59.78 31.61 -0.54 60.53 32.57 0.36 60.16 32.09 -0.09 2 0 8.98 -999 ? O2 EDO A 116 >GLU^A 45 58.28 26.34 1.35 57.90 24.77 -0.02 58.09 25.56 0.66 2 0 10.64 -999 ? C2 EDO A 116 >GLY^A 46 58.47 27.04 4.99 58.03 26.84 4.27 58.25 26.94 4.63 1 0 5.83 -999 ? O2 EDO A 116 >TYR^A 47 60.69 23.35 2.19 61.99 24.35 -0.05 61.34 23.85 1.07 3 0 11.49 -999 ? O2 EDO A 116 >VAL^A 48 55.73 21.38 4.86 54.03 20.52 3.77 54.88 20.95 4.31 3 0 10.60 -999 ? C1 EDO A 116 >HIS^A 49 57.61 22.93 9.67 59.31 23.27 10.88 58.46 23.10 10.27 3 0 8.04 -999 ? C1 EDO A 116 >ALA.A 50 54.67 20.35 12.07 53.99 18.99 12.12 54.33 19.67 12.10 2 0 11.70 -999 ? C1 EDO A 116 >HIS.A 51 55.71 23.58 15.05 54.61 25.24 14.36 55.16 24.41 14.71 3 0 7.99 -999 ? C1 EDO A 116 >ARG.A 52 56.78 20.65 22.08 59.72 21.63 22.08 58.25 21.14 22.08 2 0 16.14 -999 ? C1 EDO A 116 >HIS.A 53 56.38 25.32 19.66 58.33 24.73 20.16 57.36 25.03 19.91 3 0 12.07 -999 ? C1 EDO A 116 >SER^A 54 50.55 26.38 19.18 48.66 25.77 20.58 49.61 26.07 19.88 2 0 13.18 -999 ? O1 EDO A 116 >GLN^A 55 52.08 29.44 14.23 52.96 28.65 12.44 52.52 29.04 13.33 2 0 -3.70 -999 ? O1 EDO A 116s >VAL^A 56 48.80 32.02 15.35 47.07 32.71 16.50 47.93 32.36 15.92 3 0 8.89 -999 ? O1 EDO A 116 >SER^A 57 49.87 33.90 12.22 51.70 32.50 11.37 50.78 33.20 11.79 2 0 -3.42 -999 ? O1 EDO A 116s >TYR^A 58 48.18 39.69 11.23 46.91 41.93 10.18 47.55 40.81 10.70 3 0 7.38 -999 ? O2 EDO B 119 >VAL^A 59 49.49 38.50 7.25 48.97 37.52 5.36 49.23 38.01 6.31 3 0 9.17 -999 ? O1 EDO A 116 >VAL^A 60 51.18 41.90 7.34 52.79 42.82 8.47 51.99 42.36 7.91 3 0 8.83 -999 ? O2 EDO B 119 >GLU^A 61 53.60 43.33 3.01 54.33 44.58 1.47 53.97 43.95 2.24 2 0 12.23 -999 ? O2 EDO B 119 >GLY^A 62 51.63 39.90 0.44 50.91 39.86 0.88 51.27 39.88 0.66 1 0 12.37 -999 ? C2 EDO A 116 >GLU.A 63 48.55 38.12 -2.94 46.77 38.70 -1.97 47.66 38.41 -2.45 2 0 13.60 -999 ? O2 EDO B 119 >PHE^A 64 51.42 34.61 2.99 53.76 35.94 3.65 52.59 35.27 3.32 3 0 7.09 -999 ? C2 EDO A 116 >HIS^A 65 49.06 30.17 -2.64 48.61 31.20 -4.41 48.83 30.68 -3.53 3 0 13.57 -999 ? C2 EDO A 116 >VAL^A 66 48.49 28.56 3.26 48.68 29.66 5.12 48.58 29.11 4.19 3 0 7.32 -999 ? O1 EDO A 116 >ASN^A 67 48.59 23.75 3.23 47.48 21.92 3.20 48.03 22.84 3.21 2 0 9.54 -999 ? O2 EDO B 118 >VAL^A 68 46.44 23.91 7.34 46.18 25.23 9.06 46.31 24.57 8.20 3 0 6.29 -999 ? O2 EDO B 118 >ASP.A 69 44.37 20.46 8.99 43.73 18.60 9.72 44.05 19.53 9.36 2 0 7.41 -999 ? O2 EDO B 118 >GLY.A 70 44.83 19.88 4.13 44.59 20.56 4.51 44.71 20.22 4.32 1 0 8.13 -999 ? O2 EDO B 118 >VAL^A 71 42.54 22.92 3.94 40.81 23.48 5.14 41.67 23.20 4.54 3 0 4.50 -999 ? O2 EDO B 118 >ILE^A 72 44.56 24.90 0.21 46.12 24.69 -0.15 45.34 24.80 0.03 3 0 9.90 -999 ? O2 EDO B 118 >LYS^A 73 43.30 29.19 1.25 37.99 27.83 2.95 40.65 28.51 2.10 2 0 6.31 -999 ? C2 EDO B 118 >VAL^A 74 44.92 32.23 -0.36 45.32 32.71 -2.43 45.12 32.47 -1.40 3 0 13.38 -999 ? O2 EDO B 118 >LEU^A 75 46.08 34.40 3.67 44.89 33.12 4.97 45.48 33.76 4.32 3 0 10.07 -999 ? O1 EDO A 116 >THR.A 76 46.27 38.58 1.97 45.17 40.13 0.90 45.72 39.35 1.43 2 0 10.34 -999 ? O2 EDO B 119 >ALA.A 77 47.04 41.50 4.29 47.47 42.88 3.80 47.26 42.19 4.05 2 0 6.94 -999 ? O2 EDO B 119 >GLY.A 78 44.85 41.52 7.40 45.09 40.80 7.09 44.97 41.16 7.24 1 0 5.77 -999 ? O2 EDO B 119 >ASP.A 79 43.98 36.98 6.01 42.57 37.59 4.55 43.28 37.28 5.28 2 0 10.49 -999 ? C2 EDO B 119 >SER^A 80 45.26 35.18 9.77 43.71 35.68 11.55 44.49 35.43 10.66 2 0 11.27 -999 ? O1 EDO B 118 >PHE^A 81 47.61 30.69 9.04 50.34 30.92 8.52 48.98 30.81 8.78 3 0 -4.67 -999 ? O1 EDO A 116s >PHE^A 82 44.49 28.31 15.52 44.36 26.50 17.60 44.42 27.41 16.56 3 0 8.05 -999 ? O1 EDO B 118 >VAL^A 83 47.70 25.90 13.63 49.36 25.59 12.26 48.53 25.74 12.94 3 0 7.86 -999 ? O1 EDO A 116 >PRO.A 84 44.73 23.27 15.33 46.79 23.93 15.86 45.76 23.60 15.60 3 0 8.34 -999 ? O1 EDO B 118 >PRO.A 85 48.81 22.38 20.17 49.05 22.02 17.98 48.93 22.20 19.08 3 0 13.19 -999 ? O1 EDO B 118 >HIS.A 86 51.72 17.61 17.83 52.69 17.51 19.69 52.21 17.56 18.76 3 0 16.10 -999 ? O1 EDO A 116 >VAL.A 87 48.81 19.88 12.88 46.78 20.70 12.77 47.79 20.29 12.83 3 0 10.06 -999 ? O2 EDO B 118 >ASP.A 88 50.05 18.52 8.37 51.16 16.76 8.69 50.61 17.64 8.53 2 0 13.78 -999 ? O2 EDO B 118 >HIS^A 89 51.74 24.35 9.59 53.39 24.53 10.90 52.57 24.44 10.25 3 0 6.25 -999 ? O1 EDO A 116 >GLY^A 90 52.45 24.88 4.90 51.77 25.29 5.13 52.11 25.08 5.01 1 0 7.27 -999 ? O1 EDO A 116 >ALA^A 91 52.87 28.43 3.59 52.96 29.41 4.74 52.91 28.92 4.17 2 0 4.71 -999 ? C2 EDO A 116 >VAL^A 92 54.04 29.78 0.22 54.28 28.72 -1.67 54.16 29.25 -0.72 3 0 9.24 -999 ? C2 EDO A 116 >CYH^A 93 54.37 33.42 -0.85 54.34 36.06 0.06 54.36 34.74 -0.39 2 0 9.60 -999 ? C2 EDO A 116 >PRO.A 94 52.45 32.81 -4.62 54.36 33.78 -3.95 53.40 33.29 -4.29 3 0 12.87 -999 ? C2 EDO A 116 >THR.A 95 54.49 37.70 -4.54 52.44 38.14 -3.99 53.46 37.92 -4.26 2 0 14.42 -999 ? C2 EDO A 116 >GLY.A 96 56.75 38.22 -1.52 55.87 38.21 -1.54 56.31 38.21 -1.53 1 0 12.08 -999 ? C2 EDO A 116 >GLY^A 97 55.29 39.49 1.75 56.06 39.27 1.93 55.67 39.38 1.84 1 0 10.56 -999 ? C2 EDO A 116 >ILE^A 98 55.70 41.13 6.01 56.39 42.25 6.41 56.04 41.69 6.21 3 0 10.57 -999 ? O2 EDO A 116 >LEU^A 99 54.18 35.96 8.20 52.75 34.62 7.28 53.47 35.29 7.74 3 0 -4.71 -999 ? C2 EDO A 116s >ILE^A 100 53.05 38.88 12.88 53.76 40.07 13.62 53.41 39.47 13.25 3 0 9.77 -999 ? O1 EDO A 116 >ASP^A 101 55.28 33.29 12.97 54.98 32.61 10.98 55.13 32.95 11.98 2 0 -2.85 -999 ? C1 EDO A 116s >THR^A 102 53.41 33.81 17.20 51.67 35.06 17.47 52.54 34.44 17.33 2 0 9.52 -999 ? O1 EDO A 116 >PHE^A 103 55.54 29.95 17.31 56.10 30.05 14.61 55.82 30.00 15.96 3 0 6.71 -999 ? C1 EDO A 116 >SER^A 104 52.92 29.25 22.57 51.83 29.16 24.68 52.38 29.21 23.63 2 0 13.05 -999 ? O2 EDO B 116 >PRO.A 105 55.65 25.22 23.50 55.14 27.38 23.84 55.39 26.30 23.67 3 0 14.91 -999 ? C1 EDO A 116 >ALA.A 106 58.63 29.63 22.86 59.73 30.36 23.61 59.18 30.00 23.23 2 0 14.72 -999 ? O2 EDO B 116 >ARG~A 107 58.76 26.72 17.50 59.06 26.69 14.41 58.91 26.71 15.96 2 0 7.44 -999 ? C1 EDO A 116 >GLU~A 108 65.99 26.26 22.48 66.85 25.27 24.13 66.42 25.76 23.31 2 0 19.44 -999 ? O2 EDO A 116 >ASP~A 109 64.79 26.30 16.78 62.73 25.81 16.87 63.76 26.06 16.83 2 0 11.56 -999 ? O2 EDO A 116 >PHE~A 110 62.73 30.81 16.26 60.96 29.62 14.48 61.85 30.22 15.37 3 0 8.46 -999 ? O2 EDO A 116 >VAL~A 111 66.92 32.37 20.31 65.61 32.78 22.01 66.26 32.57 21.16 3 0 15.69 -999 ? O2 EDO A 116 >GLU.A 112 69.42 31.63 16.97 68.84 29.65 16.53 69.13 30.64 16.75 2 0 14.38 -999 ? O2 EDO A 116 >MET?B 1 34.45 28.24 22.24 34.52 30.77 18.67 34.49 29.50 20.46 2 0 10.59 -999 ? O1 EDO B 118 >GLN.B 2 36.45 23.80 22.79 37.76 22.15 23.13 37.11 22.97 22.96 2 0 12.82 -999 ? O1 EDO B 118 >GLN.B 3 39.79 25.19 18.79 41.24 23.72 18.22 40.52 24.45 18.50 2 0 7.87 -999 ? O1 EDO B 118 >SER.B 4 39.03 29.44 16.39 41.17 30.44 15.89 40.10 29.94 16.14 2 0 7.44 -999 ? O1 EDO B 118 >GLU.B 5 37.64 28.02 10.57 35.78 27.14 11.02 36.71 27.58 10.80 2 0 -3.53 -999 ? C1 EDO B 118s >HIS.B 6 42.51 24.91 11.33 42.25 23.07 12.32 42.38 23.99 11.82 3 0 -3.65 -999 ? O1 EDO B 118s >PHE^B 7 42.49 29.06 6.85 44.44 27.37 5.77 43.47 28.21 6.31 3 0 5.21 -999 ? O2 EDO B 118 >SER^B 8 40.40 33.87 9.61 39.88 33.47 11.93 40.14 33.67 10.77 2 0 8.19 -999 ? O1 EDO B 118 >PHE.B 9 39.00 34.92 5.56 39.94 32.56 4.47 39.47 33.74 5.01 3 0 9.49 -999 ? O2 EDO B 118 >GLY.B 10 39.99 40.41 7.95 39.39 40.06 7.54 39.69 40.24 7.75 1 0 7.59 -999 ? C2 EDO B 119 >GLU.B 11 37.97 42.17 3.80 37.90 44.22 4.30 37.93 43.19 4.05 2 0 7.42 -999 ? C2 EDO B 119 >GLN.B 12 34.98 37.22 5.53 33.91 35.66 4.59 34.45 36.44 5.06 2 0 12.38 -999 ? C2 EDO B 118 >THR.B 13 35.71 38.43 11.26 37.40 37.61 12.35 36.55 38.02 11.81 2 0 11.90 -999 ? C2 EDO B 119 >GLU.B 14 31.30 41.23 14.70 31.70 41.48 16.76 31.50 41.35 15.73 2 0 14.96 -999 ? C1 EDO B 119 >ILE^B 15 35.69 44.72 13.90 36.59 45.35 13.17 36.14 45.03 13.54 3 0 8.48 -999 ? C1 EDO B 119 >GLU^B 16 33.58 43.51 20.74 33.63 41.84 22.03 33.60 42.67 21.39 2 0 12.44 -999 ? O2 EDO B 117 >ASP^B 17 32.26 48.85 19.31 32.52 50.69 20.31 32.39 49.77 19.81 2 0 13.70 -999 ? O2 EDO B 117 >ILE.B 18 36.02 46.57 23.35 37.21 45.99 23.09 36.62 46.28 23.22 3 0 8.43 -999 ? O2 EDO B 117 >GLY.B 19 34.18 51.00 24.32 34.89 50.72 24.04 34.54 50.86 24.18 1 0 11.76 -999 ? O2 EDO B 117 >GLY.B 20 36.71 53.74 25.07 36.45 53.50 24.32 36.58 53.62 24.69 1 0 11.11 -999 ? O2 EDO B 117 >GLY.B 21 37.24 54.15 21.32 37.44 53.46 21.75 37.34 53.81 21.54 1 0 11.27 -999 ? O2 EDO B 117 >LEU^B 22 39.28 49.96 22.34 41.33 50.35 22.94 40.30 50.16 22.64 3 0 6.15 -999 ? O2 EDO B 117 >LYS^B 23 37.66 47.92 18.69 36.13 52.44 18.06 36.89 50.18 18.37 2 0 11.30 -999 ? O1 EDO B 119 >ARG^B 24 39.20 41.62 21.55 38.38 42.70 24.38 38.79 42.16 22.96 2 0 7.63 -999 ? O2 EDO B 117 >GLN^B 25 38.79 41.01 13.58 39.34 41.67 11.63 39.07 41.34 12.61 2 0 7.48 -999 ? C2 EDO B 119 >MET?B 26 39.87 37.90 16.82 40.76 35.79 19.31 40.31 36.85 18.06 2 0 12.38 -999 ? O2 EDO B 117 >LEU^B 27 44.19 37.24 14.78 44.56 39.24 14.05 44.38 38.24 14.41 3 0 10.77 -999 ? O2 EDO B 119 >GLY^B 28 42.99 33.10 16.13 43.15 33.65 16.75 43.07 33.38 16.44 1 0 10.12 -999 ? O1 EDO B 118 >PHE^B 29 40.97 31.82 20.60 38.26 31.20 20.80 39.62 31.51 20.70 3 0 11.64 -999 ? O1 EDO B 118 >ASN^B 30 43.80 26.84 21.07 45.90 26.74 21.39 44.85 26.79 21.23 2 0 12.62 -999 ? O1 EDO B 118 >HIS.B 31 44.69 25.47 26.09 46.44 24.33 25.93 45.57 24.90 26.01 3 0 16.50 -999 ? O1 EDO B 118 >GLU.B 32 48.70 26.99 23.99 50.06 25.37 24.06 49.38 26.18 24.02 2 0 16.02 -999 ? O1 EDO A 116 >LEU^B 33 48.53 30.54 21.51 49.75 31.71 20.11 49.14 31.13 20.81 3 0 12.34 -999 ? O1 EDO A 116 >MET?B 34 45.69 34.13 21.41 42.19 35.82 23.35 43.94 34.97 22.38 2 0 11.01 -999 ? O2 EDO B 117 >ALA^B 35 46.09 36.93 18.86 46.94 36.59 17.66 46.52 36.76 18.26 2 0 11.86 -999 ? O2 EDO B 117 >VAL^B 36 43.76 39.91 18.47 42.99 40.05 20.50 43.38 39.98 19.48 3 0 8.04 -999 ? O2 EDO B 117 >LYS^B 37 43.78 43.13 16.44 44.21 44.24 10.35 44.00 43.69 13.40 2 0 -3.55 -999 ? O2 EDO B 119s >ILE^B 38 43.63 46.65 19.62 42.72 46.10 20.66 43.18 46.38 20.14 3 0 4.25 -999 ? O2 EDO B 117 >TRP^B 39 41.33 49.50 13.06 40.47 45.68 13.27 40.90 47.59 13.17 3 0 -4.19 -999 ? C1 EDO B 119s >PHE^B 40 44.39 52.14 20.28 45.35 50.37 22.20 44.87 51.25 21.24 3 0 5.03 -999 ? C2 EDO B 117 >ASP.B 41 39.17 56.31 18.40 37.60 55.26 17.46 38.39 55.78 17.93 2 0 11.28 -999 ? O1 EDO B 119 >LYS.B 42 42.57 59.13 17.95 38.49 58.30 14.89 40.53 58.72 16.42 2 0 11.32 -999 ? O1 EDO B 119 >GLY.B 43 43.55 59.67 21.60 43.22 58.98 21.33 43.38 59.33 21.46 1 0 13.00 -999 ? C2 EDO B 117 >ALA.B 44 41.84 56.50 22.83 41.07 55.44 22.07 41.46 55.97 22.45 2 0 9.93 -999 ? C2 EDO B 117 >GLU.B 45 43.89 55.37 28.28 44.43 56.89 29.66 44.16 56.13 28.97 2 0 10.95 -999 ? C1 EDO B 117 >GLY^B 46 44.53 51.43 27.12 44.75 52.17 27.51 44.64 51.80 27.31 1 0 5.24 -999 ? C1 EDO B 117 >TYR^B 47 42.03 50.34 30.90 40.22 48.78 29.49 41.13 49.56 30.19 3 0 7.97 -999 ? O2 EDO B 117 >VAL^B 48 47.40 50.67 32.81 49.32 51.62 33.22 48.36 51.14 33.02 3 0 8.85 -999 ? O1 EDO B 116 >HIS^B 49 45.31 46.22 32.39 45.37 45.29 30.51 45.34 45.75 31.45 3 0 5.96 -999 ? O1 EDO B 116 >ALA.B 50 48.24 43.85 34.98 49.14 43.87 36.20 48.69 43.86 35.59 2 0 -3.51 -999 ? O1 EDO B 116s >HIS.B 51 46.90 40.63 31.93 47.66 41.27 30.08 47.28 40.95 31.00 3 0 -3.77 -999 ? O1 EDO B 116s >ARG.B 52 46.50 33.88 35.16 43.56 34.04 34.23 45.03 33.96 34.70 2 0 10.27 -999 ? C2 EDO B 116 >HIS.B 53 46.46 36.22 30.36 44.53 35.79 31.09 45.50 36.00 30.73 3 0 -7.33 -999 ? C2 EDO B 116s >SER^B 54 52.25 36.83 28.99 54.12 35.37 29.53 53.18 36.10 29.26 2 0 5.78 -999 ? O2 EDO B 116 >GLN^B 55 50.51 41.61 25.69 49.29 43.27 26.26 49.90 42.44 25.98 2 0 -4.11 -999 ? O1 EDO B 117s >VAL^B 56 53.68 40.31 23.11 55.50 39.26 22.50 54.59 39.78 22.81 3 0 8.55 -999 ? O2 EDO B 116 >SER^B 57 52.45 43.24 21.02 50.78 44.06 22.65 51.61 43.65 21.84 2 0 4.43 -999 ? O1 EDO B 117 >TYR^B 58 53.78 44.01 15.12 54.74 44.90 12.68 54.26 44.45 13.90 3 0 11.42 -999 ? O2 EDO B 119 >VAL^B 59 52.45 48.07 16.21 52.80 49.96 17.24 52.63 49.01 16.73 3 0 9.40 -999 ? O1 EDO B 117 >VAL^B 60 50.84 47.81 12.78 49.23 46.60 11.96 50.03 47.20 12.37 3 0 6.70 -999 ? O2 EDO B 119 >GLU^B 61 48.23 51.70 11.05 47.42 51.25 9.16 47.83 51.47 10.11 2 0 4.99 -999 ? O2 EDO B 119 >GLY^B 62 50.04 54.75 14.37 50.82 54.44 14.34 50.43 54.59 14.36 1 0 10.78 -999 ? C1 EDO B 119 >GLU.B 63 53.09 58.38 15.82 55.15 57.93 15.84 54.12 58.16 15.83 2 0 15.69 -999 ? O1 EDO B 117 >PHE^B 64 50.43 52.74 19.86 48.14 51.91 18.51 49.28 52.33 19.18 3 0 7.57 -999 ? C2 EDO B 117 >HIS^B 65 52.47 58.53 24.07 52.65 60.39 23.11 52.56 59.46 23.59 3 0 13.16 -999 ? O1 EDO B 117 >VAL^B 66 53.44 52.60 25.60 53.31 50.72 24.52 53.37 51.66 25.06 3 0 6.79 -999 ? O1 EDO B 117 >ASN^B 67 53.01 52.65 30.34 53.44 52.40 32.40 53.22 52.53 31.37 2 0 10.52 -999 ? O1 EDO B 117 >VAL^B 68 55.53 48.76 30.51 55.92 47.03 29.23 55.72 47.89 29.87 3 0 8.14 -999 ? C1 EDO B 116 >ASP.B 69 57.83 47.68 34.12 58.50 47.16 36.06 58.16 47.42 35.09 2 0 9.56 -999 ? C1 EDO B 116 >GLY.B 70 56.39 52.40 34.32 56.74 52.03 33.69 56.56 52.21 34.01 1 0 11.87 -999 ? C1 EDO B 116 >VAL^B 71 58.83 52.94 31.45 60.86 52.20 31.19 59.84 52.57 31.32 3 0 13.87 -999 ? C1 EDO B 116 >ILE^B 72 56.42 56.15 29.06 54.82 56.38 29.12 55.62 56.27 29.09 3 0 12.45 -999 ? O1 EDO B 117 >LYS^B 73 58.23 54.84 24.97 63.33 51.26 25.92 60.78 53.05 25.44 2 0 15.55 -999 ? O1 EDO B 117 >VAL^B 74 56.88 56.21 21.69 56.68 58.27 21.05 56.78 57.24 21.37 3 0 13.66 -999 ? O1 EDO B 117 >LEU^B 75 55.68 51.99 19.95 56.98 50.70 21.15 56.33 51.34 20.55 3 0 10.01 -999 ? O1 EDO B 117 >THR.B 76 55.32 53.46 15.64 56.34 54.53 14.05 55.83 53.99 14.85 2 0 14.93 -999 ? O2 EDO B 119 >ALA.B 77 54.71 50.95 12.84 54.24 51.32 11.44 54.48 51.14 12.14 2 0 10.90 -999 ? O2 EDO B 119 >GLY.B 78 56.99 47.91 13.06 56.77 48.25 13.76 56.88 48.08 13.41 1 0 13.24 -999 ? O2 EDO B 119 >ASP.B 79 58.18 49.53 17.46 59.40 51.00 16.56 58.79 50.27 17.01 2 0 14.36 -999 ? O1 EDO B 117 >SER^B 80 56.85 45.87 19.50 58.47 44.15 19.01 57.66 45.01 19.26 2 0 12.02 -999 ? O1 EDO B 117 >PHE^B 81 54.49 46.67 23.92 51.73 47.09 23.75 53.11 46.88 23.83 3 0 -4.84 -999 ? O1 EDO B 117s >PHE^B 82 58.05 40.50 26.69 58.42 38.64 28.71 58.23 39.57 27.70 3 0 7.00 -999 ? O2 EDO B 116 >VAL^B 83 54.84 42.45 29.07 53.10 43.72 29.39 53.97 43.09 29.23 3 0 -3.54 -999 ? O2 EDO B 116s >PRO.B 84 57.99 40.91 31.67 55.89 40.36 31.12 56.94 40.64 31.40 3 0 -4.84 -999 ? O2 EDO B 116s >PRO.B 85 53.89 36.21 33.00 53.64 38.42 33.23 53.77 37.31 33.11 3 0 -4.26 -999 ? O2 EDO B 116s >HIS.B 86 51.22 38.58 37.79 50.33 36.69 38.02 50.77 37.64 37.90 3 0 -6.54 -999 ? C1 EDO B 116s >VAL.B 87 53.76 43.57 35.12 55.79 43.80 34.33 54.77 43.68 34.72 3 0 -4.39 -999 ? C1 EDO B 116s >ASP.B 88 52.34 48.20 35.69 51.26 48.15 37.51 51.80 48.18 36.60 2 0 7.31 -999 ? O1 EDO B 116 >HIS^B 89 50.63 45.95 30.06 49.08 44.53 29.89 49.86 45.24 29.98 3 0 -4.20 -999 ? O1 EDO B 116s >GLY^B 90 49.10 50.33 29.16 49.90 50.38 28.86 49.50 50.36 29.01 1 0 5.44 -999 ? O1 EDO B 117 >ALA^B 91 48.99 52.27 25.89 49.17 51.26 24.76 49.08 51.77 25.32 2 0 4.29 -999 ? O1 EDO B 117 >VAL^B 92 47.70 55.63 24.63 47.49 57.54 25.69 47.60 56.58 25.16 3 0 9.33 -999 ? C1 EDO B 117 >CYH.B 93 47.25 56.44 20.93 47.01 55.42 18.36 47.13 55.93 19.65 2 0 9.92 -999 ? C2 EDO B 117 >PRO.B 94 49.50 60.14 21.24 47.51 59.50 20.40 48.51 59.82 20.82 3 0 13.21 -999 ? C2 EDO B 117 >THR.B 95 47.15 59.73 16.46 49.20 59.29 15.94 48.17 59.51 16.20 2 0 14.15 -999 ? O1 EDO B 119 >GLY.B 96 44.77 56.77 16.21 45.64 56.77 16.13 45.21 56.77 16.17 1 0 10.77 -999 ? O1 EDO B 119 >GLY^B 97 46.12 53.47 14.90 45.45 53.27 15.31 45.78 53.37 15.10 1 0 8.10 -999 ? C1 EDO B 119 >ILE^B 98 46.14 49.13 13.77 45.54 48.64 12.65 45.84 48.88 13.21 3 0 -4.79 -999 ? C1 EDO B 119s >LEU^B 99 47.84 47.22 18.95 49.28 48.21 20.22 48.56 47.71 19.58 3 0 -4.83 -999 ? C2 EDO B 117s >ILE^B 100 48.82 42.41 16.31 48.83 41.49 15.22 48.83 41.95 15.77 3 0 9.90 -999 ? C2 EDO B 117 >ASP^B 101 47.10 42.43 21.98 47.43 44.43 22.60 47.27 43.43 22.29 2 0 -3.19 -999 ? C2 EDO B 117s >THR^B 102 49.22 38.29 21.58 50.99 38.20 20.33 50.11 38.25 20.95 2 0 10.29 -999 ? O1 EDO B 117 >PHE^B 103 46.92 38.15 25.48 46.18 40.82 25.47 46.55 39.48 25.47 3 0 7.28 -999 ? O2 EDO B 117 >SER^B 104 49.88 33.10 26.26 51.12 31.07 26.44 50.50 32.08 26.35 2 0 10.60 -999 ? O2 EDO B 116 >PRO.B 105 47.32 32.06 30.39 47.79 31.74 28.22 47.56 31.90 29.31 3 0 9.78 -999 ? C2 EDO B 116 >ALA.B 106 44.29 32.57 25.95 43.19 31.77 25.28 43.74 32.17 25.61 2 0 13.57 -999 ? C2 EDO B 116 >ARG~B 107 44.24 38.03 28.52 43.30 40.95 28.80 43.77 39.49 28.66 2 0 7.51 -999 ? O2 EDO B 117 >GLU~B 108 37.77 32.50 29.92 37.69 30.71 31.06 37.73 31.60 30.49 2 0 16.67 -999 ? C2 EDO B 116 >ASP~B 109 38.31 38.35 29.81 40.42 38.46 30.05 39.37 38.40 29.93 2 0 10.83 -999 ? O1 EDO B 116 >PHE~B 110 40.05 39.38 25.15 41.58 41.41 26.27 40.82 40.39 25.71 3 0 7.57 -999 ? O2 EDO B 117 >VAL~B 111 35.70 35.03 24.14 36.45 33.14 23.34 36.08 34.09 23.74 3 0 15.25 -999 ? O2 EDO B 117