REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 13-MAR-08 3CJL COMPND DOMAIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PECTOBACTERIUM ATROSEPTICUM SCRI1043; SOURCE 3 ORGANISM_TAXID: 218491; SOURCE 4 STRAIN: SCRI 1043; SOURCE 5 ATCC: BAA-672; SOURCE 6 GENE: YP_050007.1, ECA1910; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 40 8 HET MSE A 42 8 HET MSE A 51 8 HET MSE A 61 8 HET MSE A 62 8 HET MSE A 81 8 HET MSE A 82 8 HET MSE B 1 8 HET MSE B 40 8 HET MSE B 42 8 HET MSE B 51 8 HET MSE B 61 8 HET MSE B 62 8 HET MSE B 81 8 HET MSE B 82 8 HET EDO A 88 4 SITE 1 AC1 1 LYS A 55 >GLY.A 0 -30.16 46.59 10.61 -29.67 46.15 10.10 -29.92 46.37 10.36 1 0 10.54 -999 ? O2 EDO A 88 >MET?A 1 -32.47 45.38 7.83 -35.64 44.06 8.50 -34.06 44.72 8.17 2 0 16.42 -999 ? O2 EDO A 88 >GLY.A 2 -30.86 44.31 4.56 -31.56 44.77 4.67 -31.21 44.54 4.61 1 0 13.70 -999 ? O2 EDO A 88 >ASN^A 3 -30.96 48.32 2.04 -31.97 49.04 3.78 -31.46 48.68 2.91 2 0 12.24 -999 ? O2 EDO A 88 >ILE^A 4 -31.53 44.54 -2.45 -31.93 43.21 -2.77 -31.73 43.87 -2.61 3 0 18.41 -999 ? O2 EDO A 88 >TYR^A 5 -28.09 49.40 -2.46 -28.96 50.64 -0.10 -28.53 50.02 -1.28 3 0 13.23 -999 ? O2 EDO A 88 >GLN^A 6 -27.52 46.68 -10.32 -27.37 44.56 -10.20 -27.45 45.62 -10.26 2 0 22.61 -999 ? O2 EDO A 88 >ILE^A 7 -22.81 48.36 -7.16 -22.89 49.35 -6.23 -22.85 48.86 -6.69 3 0 17.27 -999 ? O2 EDO A 88 >THR^A 8 -22.63 49.63 -11.64 -24.06 49.62 -13.30 -23.35 49.62 -12.47 2 0 23.58 -999 ? O2 EDO A 88 >VAL^A 9 -19.11 50.86 -12.50 -17.48 50.74 -11.05 -18.30 50.80 -11.77 3 0 22.13 -999 ? C2 EDO A 88 >GLU^A 10 -20.28 53.65 -16.35 -22.20 53.78 -17.27 -21.24 53.72 -16.81 2 0 27.07 -999 ? C2 EDO A 88 >GLU^A 11 -13.41 51.24 -17.67 -12.24 50.07 -19.00 -12.83 50.65 -18.33 2 0 30.56 -999 ? C2 EDO A 88 >ALA.A 13 -12.69 56.17 -21.52 -11.49 57.06 -21.23 -12.09 56.61 -21.37 2 0 32.64 -999 ? C2 EDO A 88 >HIS.A 15 -10.83 48.67 -23.74 -8.99 48.18 -24.64 -9.91 48.42 -24.19 3 0 36.41 -999 ? C2 EDO A 88 >GLN.A 16 -16.08 53.77 -23.29 -17.26 54.92 -24.66 -16.67 54.35 -23.97 2 0 34.68 -999 ? C2 EDO A 88 >ARG.A 17 -12.86 46.28 -20.15 -10.06 46.57 -18.92 -11.46 46.43 -19.54 2 0 31.93 -999 ? C2 EDO A 88 >THR^A 18 -18.73 47.99 -17.30 -20.35 48.27 -18.66 -19.54 48.13 -17.98 2 0 29.12 -999 ? O2 EDO A 88 >LEU^A 19 -18.28 45.53 -13.40 -17.54 46.15 -11.48 -17.91 45.84 -12.44 3 0 24.09 -999 ? O2 EDO A 88 >SER^A 20 -22.75 45.49 -12.51 -25.02 46.25 -12.74 -23.89 45.87 -12.62 2 0 23.95 -999 ? O2 EDO A 88 >PHE^A 21 -21.57 44.01 -7.94 -20.18 45.93 -6.48 -20.88 44.97 -7.21 3 0 19.25 -999 ? O2 EDO A 88 >GLU^A 22 -28.40 42.45 -5.63 -29.98 41.10 -5.71 -29.19 41.78 -5.67 2 0 21.42 -999 ? O2 EDO A 88 >PHE^A 23 -23.10 44.35 -2.13 -21.44 43.58 -0.03 -22.27 43.97 -1.08 3 0 14.66 -999 ? O2 EDO A 88 >SER^A 24 -27.05 44.01 0.12 -28.54 42.91 1.70 -27.80 43.46 0.91 2 0 14.86 -999 ? O2 EDO A 88 >LEU^A 25 -25.73 47.85 2.71 -24.04 48.61 1.56 -24.89 48.23 2.14 3 0 9.79 -999 ? O2 EDO A 88 >HIS.A 26 -27.15 43.88 6.97 -27.62 42.01 6.19 -27.38 42.94 6.58 3 0 12.31 -999 ? O2 EDO A 88 >ASP.A 27 -26.65 50.87 6.95 -25.73 50.39 8.79 -26.19 50.63 7.87 2 0 4.81 -999 ? O2 EDO A 88 >ASP~A 28 -31.33 53.08 5.19 -32.37 54.22 3.74 -31.85 53.65 4.46 2 0 11.68 -999 ? O2 EDO A 88 >LEU~A 29 -26.64 53.17 1.28 -24.69 53.55 0.41 -25.66 53.36 0.85 3 0 9.59 -999 ? O2 EDO A 88 >PHE~A 30 -29.96 56.34 -1.22 -29.15 55.58 -3.78 -29.55 55.96 -2.50 3 0 14.44 -999 ? O2 EDO A 88 >LYS~A 31 -30.40 57.71 4.72 -33.78 58.75 8.98 -32.09 58.23 6.85 2 0 12.16 -999 ? C1 EDO A 88 >LEU~A 32 -25.94 56.10 5.93 -24.66 55.17 7.45 -25.30 55.63 6.69 3 0 4.69 -999 ? O2 EDO A 88 >LEU~A 33 -25.67 59.45 1.65 -24.18 58.34 0.49 -24.93 58.89 1.07 3 0 9.98 -999 ? O1 EDO A 88 >GLU~A 34 -30.48 62.02 2.95 -32.58 61.85 3.30 -31.53 61.94 3.12 2 0 13.90 -999 ? C1 EDO A 88 >LYS~A 35 -27.16 62.03 7.83 -24.89 58.41 11.08 -26.02 60.22 9.45 2 0 3.82 -999 ? C1 EDO A 88 >VAL~A 36 -23.35 62.42 7.35 -22.50 60.52 6.70 -22.92 61.47 7.03 3 0 5.66 -999 ? O1 EDO A 88 >ASP~A 37 -25.14 65.39 3.92 -25.04 66.91 2.43 -25.09 66.15 3.17 2 0 13.07 -999 ? O1 EDO A 88 >GLY.A 38 -21.62 68.05 5.82 -21.64 67.37 6.20 -21.63 67.71 6.01 1 0 11.75 -999 ? O1 EDO A 88 >LYS.A 39 -20.54 66.31 9.07 -25.61 65.89 11.03 -23.07 66.10 10.05 2 0 9.97 -999 ? O1 EDO A 88 >MET?A 40 -17.24 64.76 7.90 -17.80 61.65 8.81 -17.52 63.21 8.36 2 0 5.67 -999 ? O1 EDO A 88 >ASP.A 41 -14.25 67.95 8.57 -13.10 69.71 8.75 -13.67 68.83 8.66 2 0 14.91 -999 ? O1 EDO A 88 >MET?A 42 -14.75 66.98 3.63 -13.67 62.80 3.94 -14.21 64.89 3.79 2 0 11.09 -999 ? O1 EDO A 88 >THR~A 43 -16.43 67.99 0.38 -14.88 68.16 -1.11 -15.65 68.08 -0.36 2 0 16.85 -999 ? O1 EDO A 88 >PRO~A 44 -20.64 68.59 -0.76 -19.26 66.84 -0.44 -19.95 67.72 -0.60 3 0 15.07 -999 ? O1 EDO A 88 >GLN~A 46 -13.35 64.39 -1.14 -11.98 65.68 -0.18 -12.67 65.04 -0.66 2 0 16.10 -999 ? O1 EDO A 88 >THR~A 47 -18.11 62.28 1.75 -19.10 63.54 3.24 -18.60 62.91 2.49 2 0 9.56 -999 ? O1 EDO A 88 >GLN~A 48 -21.83 60.26 -2.81 -22.62 61.58 -4.31 -22.22 60.92 -3.56 2 0 15.14 -999 ? O1 EDO A 88 >ALA~A 49 -17.36 58.24 -2.24 -16.18 58.83 -3.07 -16.77 58.54 -2.65 2 0 14.07 -999 ? O1 EDO A 88 >PHE~A 50 -15.30 58.35 3.55 -15.30 57.87 6.26 -15.30 58.11 4.90 3 0 7.73 -999 ? O1 EDO A 88 >MET?A 51 -19.17 56.37 2.68 -19.65 57.44 5.91 -19.41 56.90 4.30 2 0 4.36 -999 ? O1 EDO A 88 >VAL~A 52 -20.13 54.22 -0.34 -21.03 54.53 -2.32 -20.58 54.38 -1.33 3 0 11.14 -999 ? C2 EDO A 88 >GLY~A 53 -16.69 52.63 -0.43 -17.18 52.70 0.21 -16.94 52.66 -0.11 1 0 11.45 -999 ? C2 EDO A 88 >LEU~A 54 -16.63 53.10 4.34 -15.93 53.17 6.34 -16.28 53.13 5.34 3 0 6.98 -999 ? C2 EDO A 88 >LYS~A 55 -20.05 50.35 3.45 -22.02 51.39 7.78 -21.04 50.87 5.62 2 0 -3.15 -999 ? O2 EDO A 88s >LEU~A 56 -18.85 48.59 -1.00 -20.22 48.88 -2.67 -19.53 48.73 -1.83 3 0 13.04 -999 ? O2 EDO A 88 >PHE~A 57 -13.72 47.97 2.47 -12.13 49.16 4.44 -12.93 48.56 3.46 3 0 12.26 -999 ? C2 EDO A 88 >GLY~A 58 -17.11 46.78 5.39 -17.45 46.41 4.77 -17.28 46.60 5.08 1 0 9.83 -999 ? O2 EDO A 88 >GLU~A 59 -22.28 43.98 3.30 -23.32 43.37 5.05 -22.80 43.68 4.17 2 0 11.45 -999 ? O2 EDO A 88 >VAL~A 60 -17.87 42.04 2.81 -17.00 41.79 0.82 -17.43 41.92 1.82 3 0 15.14 -999 ? O2 EDO A 88 >MET?A 61 -15.62 41.83 5.86 -12.27 44.52 6.10 -13.95 43.17 5.98 2 0 14.20 -999 ? C2 EDO A 88 >MET?A 62 -18.74 41.31 8.08 -19.00 43.73 10.26 -18.87 42.52 9.17 2 0 10.57 -999 ? O2 EDO A 88 >GLN~A 63 -21.44 39.34 4.26 -22.05 39.81 2.30 -21.74 39.57 3.28 2 0 15.85 -999 ? O2 EDO A 88 >GLN~A 64 -16.03 37.05 3.20 -16.05 34.96 2.72 -16.04 36.01 2.96 2 0 21.06 -999 ? O2 EDO A 88 >ARG.A 65 -16.89 38.09 13.12 -17.69 41.06 12.74 -17.29 39.58 12.93 2 0 13.82 -999 ? O2 EDO A 88 >HIS~A 67 -10.81 35.78 4.36 -9.61 35.51 2.67 -10.21 35.65 3.52 3 0 22.73 -999 ? O2 EDO A 88 >PRO~A 68 -7.15 33.27 7.70 -8.05 35.32 7.69 -7.60 34.30 7.69 3 0 24.54 -999 ? O2 EDO A 88 >LEU~A 69 -8.14 38.71 4.11 -7.40 38.87 1.99 -7.77 38.79 3.05 3 0 22.01 -999 ? O2 EDO A 88 >PHE~A 70 -11.42 40.33 6.04 -11.79 40.61 3.29 -11.60 40.47 4.67 3 0 17.89 -999 ? O2 EDO A 88 >LYS~A 71 -9.57 38.72 11.51 -8.72 32.82 12.46 -9.14 35.77 11.99 2 0 25.13 -999 ? O2 EDO A 88 >PHE~A 73 -8.14 45.48 8.70 -8.43 48.06 7.64 -8.29 46.77 8.17 3 0 15.45 -999 ? C2 EDO A 88 >SER~A 74 -11.23 43.70 12.54 -11.15 41.78 13.99 -11.19 42.74 13.27 2 0 16.95 -999 ? O2 EDO A 88 >ALA~A 75 -9.87 45.50 15.63 -8.71 45.02 16.53 -9.29 45.26 16.08 2 0 17.37 -999 ? C2 EDO A 88 >PRO~A 76 -6.80 47.20 12.97 -8.49 47.96 14.22 -7.65 47.58 13.59 3 0 15.99 -999 ? C2 EDO A 88 >PHE~A 77 -12.84 48.09 9.66 -14.85 49.03 7.92 -13.85 48.56 8.79 3 0 9.83 -999 ? C2 EDO A 88 >ARG~A 78 -15.79 46.53 17.00 -17.06 47.71 19.54 -16.42 47.12 18.27 2 0 12.59 -999 ? O2 EDO A 88 >ALA~A 79 -11.90 51.49 16.17 -10.44 51.38 16.64 -11.17 51.44 16.40 2 0 13.38 -999 ? C2 EDO A 88 >PHE~A 80 -11.65 53.92 10.45 -12.13 55.60 8.28 -11.89 54.76 9.37 3 0 9.40 -999 ? O1 EDO A 88 >MET?A 81 -15.76 52.96 12.66 -16.75 51.96 9.66 -16.25 52.46 11.16 2 0 5.44 -999 ? C2 EDO A 88 >MET?A 82 -16.30 54.03 16.27 -15.66 51.29 19.46 -15.98 52.66 17.86 2 0 11.78 -999 ? C2 EDO A 88 >ASN~A 83 -12.86 57.40 15.39 -12.23 59.42 15.35 -12.55 58.41 15.37 2 0 10.47 -999 ? O1 EDO A 88 >LEU~A 84 -16.49 57.21 11.25 -15.20 57.40 9.49 -15.84 57.30 10.37 3 0 5.14 -999 ? O1 EDO A 88 >LYS~A 85 -19.67 57.49 14.47 -21.14 51.45 13.91 -20.40 54.47 14.19 2 0 4.81 -999 ? O2 EDO A 88 >LYS~A 86 -18.60 60.01 17.15 -15.10 59.96 22.04 -16.85 59.99 19.60 2 0 13.64 -999 ? O1 EDO A 88 >GLN.A 87 -16.80 62.11 12.87 -15.55 62.93 14.38 -16.18 62.52 13.63 2 0 9.05 -999 ? O1 EDO A 88 >MET?B 1 -3.40 60.66 -15.82 -1.77 62.93 -13.68 -2.59 61.79 -14.75 2 0 31.08 -999 ? O1 EDO A 88 >GLY.B 2 -5.30 57.74 -14.23 -5.48 58.04 -14.95 -5.39 57.89 -14.59 1 0 28.91 -999 ? O1 EDO A 88 >ASN^B 3 -8.54 54.49 -14.85 -6.79 53.63 -15.72 -7.66 54.06 -15.28 2 0 29.42 -999 ? C2 EDO A 88 >ILE^B 4 -12.27 59.04 -15.35 -12.36 60.44 -15.41 -12.32 59.74 -15.38 3 0 27.00 -999 ? O1 EDO A 88 >TYR^B 5 -13.48 53.76 -13.02 -11.19 52.33 -13.67 -12.34 53.04 -13.34 3 0 24.90 -999 ? C2 EDO A 88 >GLN^B 6 -20.97 56.95 -13.68 -22.14 58.34 -14.67 -21.56 57.64 -14.18 2 0 24.72 -999 ? C2 EDO A 88 >ILE^B 7 -19.57 54.23 -8.90 -19.47 54.05 -7.52 -19.52 54.14 -8.21 3 0 18.10 -999 ? C2 EDO A 88 >THR^B 8 -24.11 54.23 -9.95 -25.46 54.68 -11.65 -24.79 54.46 -10.80 2 0 21.75 -999 ? O2 EDO A 88 >VAL^B 9 -25.88 52.88 -6.87 -24.98 52.76 -4.87 -25.43 52.82 -5.87 3 0 16.04 -999 ? O2 EDO A 88 >GLU^B 10 -29.59 50.76 -9.46 -29.70 50.98 -11.60 -29.65 50.87 -10.53 2 0 22.83 -999 ? O2 EDO A 88 >GLU^B 11 -32.33 52.63 -2.59 -33.86 53.51 -1.46 -33.10 53.07 -2.03 2 0 16.09 -999 ? O2 EDO A 88 >LYS.B 12 -33.93 48.03 -5.83 -30.65 43.44 -8.38 -32.29 45.74 -7.11 2 0 22.50 -999 ? O2 EDO A 88 >ALA.B 13 -36.90 48.51 -3.47 -36.97 47.66 -2.20 -36.94 48.08 -2.83 2 0 19.84 -999 ? O2 EDO A 88 >GLN.B 16 -37.18 51.51 -7.05 -37.66 50.47 -8.86 -37.42 50.99 -7.96 2 0 24.35 -999 ? O2 EDO A 88 >ARG.B 17 -34.10 57.90 -1.91 -33.96 56.91 1.01 -34.03 57.40 -0.45 2 0 14.88 -999 ? O2 EDO A 88 >THR^B 18 -30.25 56.49 -7.39 -30.39 55.85 -9.47 -30.32 56.17 -8.43 2 0 21.02 -999 ? O2 EDO A 88 >LEU^B 19 -26.30 58.32 -5.53 -24.78 57.28 -4.36 -25.54 57.80 -4.94 3 0 15.59 -999 ? C2 EDO A 88 >SER^B 20 -24.09 58.44 -9.47 -23.94 57.89 -11.81 -24.02 58.17 -10.64 2 0 21.95 -999 ? C2 EDO A 88 >PHE^B 21 -19.99 59.28 -6.97 -19.33 57.17 -5.24 -19.66 58.23 -6.10 3 0 16.25 -999 ? O1 EDO A 88 >GLU^B 22 -17.79 60.61 -13.20 -17.15 61.81 -14.83 -17.47 61.21 -14.01 2 0 25.61 -999 ? O1 EDO A 88 >PHE^B 23 -14.23 56.53 -8.52 -14.72 53.85 -9.16 -14.48 55.19 -8.84 3 0 19.87 -999 ? C2 EDO A 88 >SER^B 24 -10.38 58.47 -10.73 -8.49 59.58 -11.78 -9.43 59.02 -11.26 2 0 25.27 -999 ? O1 EDO A 88 >LEU^B 25 -8.40 54.30 -9.81 -9.83 53.52 -8.34 -9.11 53.91 -9.08 3 0 22.53 -999 ? C2 EDO A 88 >HIS.B 26 -1.78 55.32 -10.54 -0.01 54.91 -11.57 -0.90 55.12 -11.06 3 0 29.20 -999 ? O1 EDO A 88 >ASP.B 27 -4.76 50.56 -10.13 -3.07 50.63 -8.85 -3.92 50.60 -9.49 2 0 26.46 -999 ? C2 EDO A 88 >ASP~B 28 -6.22 49.12 -15.05 -7.63 48.42 -16.47 -6.92 48.77 -15.76 2 0 30.32 -999 ? C2 EDO A 88 >LEU~B 29 -11.06 49.55 -11.46 -12.52 49.36 -9.88 -11.79 49.46 -10.67 3 0 23.21 -999 ? C2 EDO A 88 >PHE~B 30 -12.94 47.02 -15.56 -15.52 48.08 -15.37 -14.23 47.55 -15.47 3 0 27.21 -999 ? C2 EDO A 88 >LYS~B 31 -7.49 44.50 -14.70 -1.79 44.49 -16.08 -4.64 44.49 -15.39 2 0 34.04 -999 ? C2 EDO A 88 >LEU~B 32 -7.39 45.67 -10.00 -6.10 46.28 -8.39 -6.74 45.97 -9.19 3 0 25.54 -999 ? C2 EDO A 88 >LEU~B 33 -11.97 43.09 -11.07 -13.44 44.18 -9.92 -12.71 43.64 -10.49 3 0 24.70 -999 ? C2 EDO A 88 >GLU~B 34 -10.00 40.79 -15.51 -9.28 41.58 -17.36 -9.64 41.19 -16.43 2 0 32.51 -999 ? C2 EDO A 88 >VAL~B 36 -8.04 38.77 -7.79 -8.33 40.73 -6.84 -8.18 39.75 -7.31 3 0 26.31 -999 ? C2 EDO A 88 >ASP~B 37 -11.14 36.80 -11.01 -12.56 35.32 -11.54 -11.85 36.06 -11.27 2 0 29.91 -999 ? O2 EDO A 88 >GLY.B 38 -11.81 33.81 -7.47 -11.15 34.24 -7.45 -11.48 34.02 -7.46 1 0 28.46 -999 ? O2 EDO A 88 >MET?B 40 -9.68 35.41 -2.39 -9.40 39.62 -3.02 -9.54 37.52 -2.71 2 0 23.12 -999 ? O2 EDO A 88 >MET?B 42 -14.98 34.99 -1.68 -13.53 38.92 -0.99 -14.26 36.95 -1.33 2 0 20.40 -999 ? O2 EDO A 88 >THR~B 43 -18.03 34.92 -3.95 -19.86 35.10 -2.77 -18.95 35.01 -3.36 2 0 22.65 -999 ? O2 EDO A 88 >PRO~B 44 -18.64 35.05 -8.29 -18.04 36.50 -6.69 -18.34 35.77 -7.49 3 0 25.30 -999 ? O2 EDO A 88 >GLU~B 45 -22.69 38.92 -6.32 -22.61 36.80 -6.71 -22.65 37.86 -6.52 2 0 23.69 -999 ? O2 EDO A 88 >GLN~B 46 -19.03 38.33 -0.80 -18.69 36.68 0.49 -18.86 37.50 -0.15 2 0 19.81 -999 ? O2 EDO A 88 >THR~B 47 -14.91 40.27 -4.55 -13.65 38.90 -5.60 -14.28 39.58 -5.08 2 0 23.16 -999 ? O2 EDO A 88 >GLN~B 48 -17.10 41.91 -8.85 -18.61 40.74 -9.82 -17.85 41.32 -9.33 2 0 23.89 -999 ? O2 EDO A 88 >ALA~B 49 -17.98 44.88 -3.70 -19.05 44.33 -2.76 -18.51 44.60 -3.23 2 0 16.10 -999 ? O2 EDO A 88 >PHE~B 50 -12.81 43.27 -0.64 -10.49 43.54 0.89 -11.65 43.41 0.12 3 0 17.81 -999 ? C2 EDO A 88 >MET?B 51 -12.38 45.76 -4.55 -9.45 44.05 -4.55 -10.91 44.91 -4.55 2 0 21.52 -999 ? C2 EDO A 88 >VAL~B 52 -14.67 48.60 -5.66 -16.34 48.85 -7.06 -15.50 48.72 -6.36 3 0 18.21 -999 ? C2 EDO A 88 >GLY~B 53 -15.31 49.67 -2.05 -14.58 49.52 -2.41 -14.95 49.60 -2.23 1 0 14.25 -999 ? C2 EDO A 88 >LEU~B 54 -10.88 48.18 -1.08 -9.16 47.63 0.00 -10.02 47.91 -0.54 3 0 16.83 -999 ? C2 EDO A 88 >LYS~B 55 -10.41 51.47 -4.09 -5.84 50.62 -6.36 -8.13 51.04 -5.22 2 0 22.80 -999 ? C2 EDO A 88 >LEU~B 56 -14.60 53.94 -3.57 -16.13 54.71 -4.79 -15.37 54.32 -4.18 3 0 15.22 -999 ? C2 EDO A 88 >PHE~B 57 -12.21 53.70 2.45 -11.20 54.09 5.00 -11.71 53.90 3.73 3 0 11.47 -999 ? C2 EDO A 88 >GLY~B 58 -8.62 54.48 -0.50 -9.18 54.97 -0.85 -8.90 54.72 -0.68 1 0 16.42 -999 ? C2 EDO A 88 >GLU~B 59 -9.24 58.13 -5.40 -7.22 57.75 -6.04 -8.23 57.94 -5.72 2 0 21.18 -999 ? O1 EDO A 88 >VAL~B 60 -10.66 59.60 -0.63 -12.74 59.98 -0.10 -11.70 59.79 -0.37 3 0 14.20 -999 ? O1 EDO A 88 >MET?B 61 -8.14 58.69 2.09 -6.73 55.59 4.61 -7.43 57.14 3.35 2 0 15.32 -999 ? O1 EDO A 88 >MET?B 62 -5.24 59.55 -0.23 -3.44 56.73 -2.81 -4.34 58.14 -1.52 2 0 21.75 -999 ? O1 EDO A 88 >GLN~B 63 -8.40 62.67 -3.07 -10.41 62.63 -3.79 -9.41 62.65 -3.43 2 0 18.27 -999 ? O1 EDO A 88 >GLN~B 64 -10.06 64.15 2.42 -10.17 66.20 3.06 -10.11 65.18 2.74 2 0 15.76 -999 ? O1 EDO A 88 >ARG.B 65 -0.70 61.13 2.94 -0.98 58.78 0.92 -0.84 59.96 1.93 2 0 22.04 -999 ? O1 EDO A 88 >HIS~B 67 -9.98 64.51 7.37 -11.90 65.11 7.97 -10.94 64.81 7.67 3 0 12.87 -999 ? O1 EDO A 88 >PRO~B 68 -8.51 65.95 11.93 -8.01 63.97 11.03 -8.26 64.96 11.48 3 0 15.01 -999 ? O1 EDO A 88 >LEU~B 69 -11.80 61.06 9.89 -13.81 61.85 10.47 -12.81 61.46 10.18 3 0 9.25 -999 ? O1 EDO A 88 >PHE~B 70 -8.93 59.39 6.56 -11.26 59.36 5.03 -10.09 59.37 5.79 3 0 11.90 -999 ? O1 EDO A 88 >LYS~B 71 -4.46 59.86 10.42 -1.71 65.47 11.76 -3.08 62.66 11.09 2 0 21.06 -999 ? O1 EDO A 88 >GLU~B 72 -4.68 58.24 15.27 -5.62 58.23 17.17 -5.15 58.24 16.22 2 0 16.96 -999 ? O1 EDO A 88 >PHE~B 73 -7.98 53.56 9.40 -9.22 51.34 8.27 -8.60 52.45 8.83 3 0 13.06 -999 ? C2 EDO A 88 >SER~B 74 -3.17 54.89 8.06 -1.80 56.73 8.77 -2.48 55.81 8.41 2 0 19.22 -999 ? O1 EDO A 88 >ALA~B 75 -0.62 52.47 9.64 0.12 52.57 11.00 -0.25 52.52 10.32 2 0 21.59 -999 ? O1 EDO A 88 >PRO~B 76 -4.05 50.94 11.99 -2.90 50.33 10.17 -3.47 50.64 11.08 3 0 18.46 -999 ? C2 EDO A 88 >PHE~B 77 -6.20 51.56 4.90 -7.58 51.30 2.49 -6.89 51.43 3.69 3 0 16.10 -999 ? C2 EDO A 88 >ARG~B 78 1.00 53.33 4.39 2.31 53.17 7.17 1.65 53.25 5.78 2 0 23.79 -999 ? O1 EDO A 88 >ALA~B 79 -0.54 46.92 6.65 -0.43 46.67 8.18 -0.48 46.79 7.41 2 0 22.55 -999 ? C2 EDO A 88 >PHE~B 80 -6.45 45.70 5.22 -8.68 44.44 4.14 -7.57 45.07 4.68 3 0 17.65 -999 ? C2 EDO A 88 >MET?B 81 -3.24 46.80 1.85 -5.63 48.41 0.44 -4.43 47.60 1.14 2 0 19.41 -999 ? C2 EDO A 88 >MET?B 82 0.17 45.16 1.96 3.60 45.07 4.22 1.88 45.12 3.09 2 0 27.39 -999 ? C2 EDO A 88 >ASN~B 83 -1.80 41.72 4.79 -0.30 41.99 6.34 -1.05 41.85 5.57 2 0 24.91 -999 ? C2 EDO A 88 >LEU~B 84 -4.93 43.00 0.29 -6.95 43.13 0.99 -5.94 43.07 0.64 3 0 21.43 -999 ? C2 EDO A 88 >LYS~B 85 -1.24 41.95 -2.07 0.00 48.03 -2.24 -0.62 44.99 -2.15 2 0 25.46 -999 ? C2 EDO A 88 >LYS~B 86 0.22 38.74 -0.51 2.70 39.48 4.80 1.46 39.11 2.14 2 0 28.97 -999 ? C2 EDO A 88