REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-OCT-08 3ES4 COMPND UNCHARACTERIZED PROTEIN DUF861 WITH A RMLC-LIKE CUP COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: AGROBACTERIUM TUMEFACIENS STR. C58; SOURCE 3 ORGANISM_TAXID: 176299; SOURCE 4 GENE: 17741406, AGR_L_3519, ATU3045; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 16 HET MSE A 3 8 HET MSE A 18 16 HET MSE A 47 16 HET MSE B 1 16 HET MSE B 3 8 HET MSE B 18 16 HET MSE B 47 8 HET CL A 116 1 HET EDO A 117 4 HET EDO A 118 4 HET EDO A 119 4 HET EDO A 120 4 HET EDO A 121 4 HET EDO A 122 4 HET EDO B 116 4 HET EDO B 117 4 HET EDO B 118 4 HET EDO B 119 4 HET EDO B 120 4 SITE 1 AC1 6 GLY A 0 MSE A 1 THR A 2 MSE A 3 SITE 1 AC2 4 PHE B 6 ARG B 30 HOH B 138 HOH B 173 SITE 1 AC3 8 MSE A 47 ALA A 48 GLU A 49 SER A 104 SITE 1 AC4 5 GLN B 31 ILE B 32 TRP B 33 GLN B 34 SITE 1 AC5 4 PHE A 6 GLN A 31 ILE A 32 ASP B 24 SITE 1 AC6 1 ARG B 29 SITE 1 AC7 6 ASN A 54 TYR A 55 ALA A 56 HOH A 229 SITE 1 AC8 5 PRO A 4 HOH A 137 HOH A 212 SER B 90 SITE 1 AC9 5 HOH A 159 TYR B 55 ARG B 58 GLU B 62 SITE 1 BC1 5 SER A 9 ASP A 10 ASP A 11 GLY A 26 SITE 1 BC2 8 GLU A 38 SER A 90 ALA A 92 HOH A 153 SITE 1 BC3 5 SER A 74 GLN A 75 ALA A 76 PRO A 96 >GLY.A 0 -20.58 0.01 36.93 -20.69 0.24 36.10 -20.64 0.12 36.52 1 0 -3.67 -999 ? CL CL A 116s >MET?A 1 -21.87 -3.04 35.03 -20.47 -6.94 36.01 -21.17 -4.99 35.52 2 0 -7.03 -999 ? CL CL A 116s >THR.A 2 -25.49 -2.03 35.43 -26.06 -3.29 37.08 -25.78 -2.66 36.25 2 0 -3.58 -999 ? CL CL A 116s >MET?A 3 -25.61 1.70 36.33 -28.40 1.45 39.60 -27.01 1.57 37.97 2 0 -5.57 -999 ? CL CL A 116s >PRO.A 4 -25.57 5.90 35.48 -24.08 4.41 36.29 -24.82 5.15 35.89 3 0 -4.60 -999 ? C2 EDO B 119s >ILE^A 5 -22.53 2.80 40.51 -23.26 2.24 41.60 -22.90 2.52 41.06 3 0 4.51 -999 ? CL CL A 116 >PHE^A 6 -18.46 6.36 37.73 -19.80 7.34 35.50 -19.13 6.85 36.62 3 0 -4.69 -999 ? O1 EDO A 118s >ASN^A 7 -15.24 2.71 42.65 -14.63 2.56 44.69 -14.93 2.63 43.67 2 0 8.24 -999 ? C1 EDO A 120 >ILE.A 8 -13.05 7.82 44.15 -12.59 8.74 45.02 -12.82 8.28 44.59 3 0 8.54 -999 ? C1 EDO A 117 >SER.A 9 -10.32 4.12 43.61 -10.54 3.72 46.02 -10.43 3.92 44.82 2 0 -6.97 -999 ? O1 EDO A 117s >ASP.A 10 -11.87 2.45 39.28 -13.04 0.83 39.94 -12.46 1.64 39.61 2 0 -4.77 -999 ? O1 EDO A 120s >ASP.A 11 -6.32 2.88 38.01 -5.57 3.49 39.95 -5.95 3.19 38.98 2 0 -4.45 -999 ? C2 EDO A 120s >VAL.A 12 -10.05 3.54 34.69 -11.85 2.28 34.67 -10.95 2.91 34.68 3 0 5.79 -999 ? O1 EDO A 120 >ASP.A 13 -11.49 6.47 31.65 -12.54 5.11 30.48 -12.02 5.79 31.07 2 0 5.02 -999 ? O2 EDO A 118 >LEU.A 14 -6.20 7.43 34.45 -6.76 6.82 36.46 -6.48 7.12 35.46 3 0 8.22 -999 ? O1 EDO A 120 >VAL^A 15 -5.71 11.01 31.83 -6.77 12.30 30.46 -6.24 11.66 31.14 3 0 11.36 -999 ? O2 EDO A 118 >PRO^A 16 -1.35 10.67 31.49 -2.83 11.81 32.68 -2.09 11.24 32.08 3 0 11.89 -999 ? O2 EDO A 117 >ALA.A 17 -2.41 15.49 34.82 -3.43 15.61 35.89 -2.92 15.55 35.36 2 0 10.40 -999 ? C2 EDO A 117 >MET?A 18 0.25 18.05 35.83 -0.26 22.15 34.91 -0.01 20.10 35.37 2 0 7.89 -999 ? O2 EDO A 119 >PRO.A 19 4.31 16.56 36.78 2.32 16.71 37.78 3.32 16.64 37.28 3 0 11.59 -999 ? O2 EDO A 117 >ALA.A 20 3.91 17.78 41.64 4.16 16.92 42.90 4.03 17.35 42.27 2 0 10.40 -999 ? O2 EDO A 117 >GLU.A 21 5.66 22.36 41.82 5.80 24.43 42.28 5.73 23.39 42.05 2 0 -6.53 -999 ? O2 EDO A 119s >GLY.A 22 9.97 17.92 41.18 9.26 17.71 40.97 9.61 17.81 41.07 1 0 -13.62 -999 ? O2 EDO A 119s >ARG.A 23 5.94 13.55 43.13 5.49 10.62 44.03 5.71 12.09 43.58 2 0 7.92 -999 ? O2 EDO A 117 >ASP.A 24 8.47 12.95 35.83 10.12 14.22 35.95 9.30 13.59 35.89 2 0 15.55 -999 ? O2 EDO A 117 >GLY.A 25 4.20 11.35 37.23 4.40 11.80 37.94 4.30 11.57 37.58 1 0 9.47 -999 ? O2 EDO A 117 >GLY.A 26 1.77 10.37 39.93 1.56 10.93 39.37 1.66 10.65 39.65 1 0 -5.71 -999 ? O2 EDO A 117s >SER^A 27 -1.04 12.72 38.89 -1.53 15.09 38.77 -1.28 13.91 38.83 2 0 8.09 -999 ? O2 EDO A 117 >TYR^A 28 -3.17 9.52 36.61 -0.89 8.05 36.06 -2.03 8.78 36.33 3 0 7.37 -999 ? O2 EDO A 117 >ARG^A 29 -8.82 16.36 34.52 -8.56 16.13 31.49 -8.69 16.25 33.00 2 0 11.67 -999 ? O1 EDO A 118 >ARG^A 30 -12.38 7.76 36.44 -14.09 5.34 36.87 -13.23 6.55 36.65 2 0 6.79 -999 ? O1 EDO A 118 >GLN^A 31 -15.21 14.56 32.65 -15.25 15.77 30.91 -15.23 15.17 31.78 2 0 -7.30 -999 ? O1 EDO A 118s >ILE^A 32 -17.34 11.52 37.03 -17.29 10.13 37.42 -17.31 10.83 37.22 3 0 -4.76 -999 ? O1 EDO A 118s >TRP^A 33 -23.09 13.48 33.85 -24.02 17.26 34.30 -23.55 15.37 34.08 3 0 5.35 -999 ? C1 EDO B 119 >GLN^A 34 -19.00 18.67 30.44 -17.40 19.24 29.16 -18.20 18.95 29.80 2 0 9.95 -999 ? O1 EDO A 121 >ASP.A 35 -23.52 20.35 32.03 -25.53 20.94 31.88 -24.52 20.65 31.95 2 0 10.51 -999 ? C1 EDO B 119 >ASP.A 36 -25.31 17.70 27.23 -27.32 18.37 27.29 -26.32 18.04 27.26 2 0 9.54 -999 ? O1 EDO B 119 >VAL.A 37 -24.18 22.53 27.06 -24.86 23.26 28.99 -24.52 22.90 28.03 3 0 8.73 -999 ? O1 EDO A 121 >GLU.A 38 -22.26 25.89 23.39 -22.20 27.73 22.35 -22.23 26.81 22.87 2 0 -3.62 -999 ? C1 EDO A 121s >ASN.A 39 -18.62 26.53 28.28 -16.81 26.72 29.37 -17.71 26.62 28.82 2 0 8.69 -999 ? O1 EDO A 121 >GLY.A 40 -20.91 23.65 31.51 -20.15 23.44 31.44 -20.53 23.54 31.47 1 0 10.44 -999 ? O1 EDO A 121 >THR.A 41 -20.25 22.14 34.86 -21.25 22.37 36.72 -20.75 22.25 35.79 2 0 13.01 -999 ? O1 EDO B 118 >ILE^A 42 -16.49 19.40 34.30 -15.59 19.08 33.19 -16.04 19.24 33.74 3 0 10.23 -999 ? O1 EDO A 118 >VAL^A 43 -17.46 16.64 37.78 -19.05 16.03 39.14 -18.25 16.34 38.46 3 0 9.12 -999 ? O1 EDO A 118 >ALA^A 44 -14.10 14.86 37.82 -13.14 15.62 36.87 -13.62 15.24 37.34 2 0 8.95 -999 ? O1 EDO A 118 >VAL^A 45 -11.77 12.81 39.96 -11.85 10.70 40.60 -11.81 11.75 40.28 3 0 9.38 -999 ? C2 EDO A 117 >TRP^A 46 -5.75 15.86 39.53 -3.90 17.05 42.79 -4.83 16.46 41.16 3 0 8.17 -999 ? C2 EDO A 117 >MET?A 47 -5.70 11.53 42.01 -7.67 10.02 39.30 -6.68 10.78 40.66 2 0 -6.14 -999 ? C2 EDO A 117s >ALA^A 48 -2.22 12.60 43.10 -2.24 14.13 43.21 -2.23 13.36 43.16 2 0 -5.43 -999 ? O2 EDO A 117s >GLU.A 49 1.38 9.29 43.67 0.93 7.99 45.21 1.16 8.64 44.44 2 0 -3.53 -999 ? O2 EDO A 117s >PRO.A 50 2.67 11.21 48.86 2.44 12.72 47.25 2.55 11.96 48.06 3 0 7.21 -999 ? O2 EDO A 117 >GLY^A 51 4.29 16.56 46.65 3.53 16.67 46.99 3.91 16.61 46.82 1 0 10.59 -999 ? O2 EDO A 117 >ILE^A 52 4.67 21.32 46.32 4.28 22.04 47.47 4.48 21.68 46.89 3 0 9.77 -999 ? C1 EDO A 122 >TYR^A 53 0.09 18.96 43.34 0.71 16.23 43.10 0.40 17.60 43.22 3 0 9.26 -999 ? O2 EDO A 117 >ASN^A 54 1.89 25.94 43.25 2.15 26.78 45.16 2.02 26.36 44.21 2 0 -4.53 -999 ? C1 EDO A 119s >TYR^A 55 -3.50 24.47 41.38 -3.03 21.72 41.24 -3.26 23.10 41.31 3 0 -7.20 -999 ? O2 EDO A 119s >ALA.A 56 -2.75 30.26 40.21 -2.22 30.94 38.95 -2.48 30.60 39.58 2 0 -4.02 -999 ? C2 EDO A 119s >GLY.A 57 -6.21 31.81 40.35 -5.72 31.54 39.70 -5.97 31.68 40.02 1 0 6.92 -999 ? O1 EDO A 119 >ARG.A 58 -6.72 26.99 37.26 -7.84 24.43 38.56 -7.28 25.71 37.91 2 0 10.03 -999 ? O2 EDO A 119 >ASP.A 59 -11.53 32.27 34.35 -10.41 34.05 34.17 -10.97 33.16 34.26 2 0 13.85 -999 ? O1 EDO A 119 >LEU^A 60 -13.11 27.70 36.92 -11.51 26.36 37.63 -12.31 27.03 37.27 3 0 13.90 -999 ? O2 EDO A 119 >GLU^A 61 -17.08 30.10 40.79 -16.52 31.21 42.48 -16.80 30.65 41.64 2 0 8.42 -999 ? O1 EDO B 117 >GLU^A 62 -12.87 22.94 42.34 -10.88 22.34 42.09 -11.88 22.64 42.22 2 0 13.21 -999 ? C2 EDO A 122 >THR^A 63 -15.84 22.82 45.17 -17.51 23.23 46.47 -16.68 23.02 45.82 2 0 8.55 -999 ? O1 EDO B 117 >PHE^A 64 -11.63 19.83 46.26 -9.41 20.68 47.70 -10.52 20.26 46.98 3 0 13.13 -999 ? O1 EDO A 122 >VAL^A 65 -14.33 16.83 48.60 -15.88 15.35 49.18 -15.10 16.09 48.89 3 0 13.92 -999 ? C1 EDO A 117 >VAL^A 66 -11.36 14.76 49.71 -9.46 15.32 50.71 -10.41 15.04 50.21 3 0 10.52 -999 ? C1 EDO A 117 >VAL^A 67 -12.16 11.04 49.76 -13.72 10.15 48.49 -12.94 10.60 49.12 3 0 9.88 -999 ? C1 EDO A 117 >GLU^A 68 -9.35 7.49 48.98 -8.81 5.98 47.59 -9.08 6.73 48.29 2 0 5.21 -999 ? O1 EDO A 117 >GLY.A 69 -5.43 10.94 51.67 -6.10 11.24 51.94 -5.76 11.09 51.81 1 0 7.29 -999 ? C1 EDO A 117 >GLU.A 70 -4.66 12.96 55.74 -3.89 12.69 57.66 -4.28 12.82 56.70 2 0 13.43 -999 ? C1 EDO A 117 >ALA^A 71 -2.77 17.38 52.48 -3.34 17.79 51.13 -3.06 17.58 51.81 2 0 11.38 -999 ? C1 EDO A 117 >LEU^A 72 -0.27 21.05 54.38 0.59 20.45 56.25 0.16 20.75 55.32 3 0 10.84 -999 ? O1 EDO A 122 >TYR^A 73 -5.98 23.35 50.82 -7.43 24.71 48.81 -6.71 24.03 49.81 3 0 7.56 -999 ? O1 EDO A 122 >SER^A 74 -3.81 27.00 51.55 -1.53 27.54 51.01 -2.67 27.27 51.28 2 0 -2.65 -999 ? O1 EDO A 122s >GLN^A 75 -7.71 28.51 49.15 -9.84 28.65 49.15 -8.77 28.58 49.15 2 0 -8.25 -999 ? O1 EDO A 122s >ALA.A 76 -4.11 33.12 48.85 -5.32 33.99 49.11 -4.72 33.56 48.98 2 0 -5.57 -999 ? O2 EDO A 122s >ALA.A 78 -4.12 31.95 54.45 -5.42 31.22 54.20 -4.77 31.59 54.32 2 0 6.30 -999 ? O1 EDO A 122 >ASP.A 79 -2.20 29.89 58.42 -1.37 31.67 59.16 -1.78 30.78 58.79 2 0 9.98 -999 ? O1 EDO A 122 >PRO.A 80 0.00 26.46 55.09 -2.01 26.83 55.94 -1.01 26.65 55.51 3 0 6.85 -999 ? O1 EDO A 122 >VAL^A 81 -4.77 23.74 57.14 -6.91 24.29 57.45 -5.84 24.02 57.29 3 0 10.56 -999 ? O1 EDO A 122 >LYS^A 82 -4.59 19.93 57.11 -1.25 15.94 59.92 -2.92 17.94 58.51 2 0 17.06 -999 ? C1 EDO A 117 >ILE^A 83 -7.83 19.13 53.69 -7.74 20.10 52.56 -7.78 19.62 53.12 3 0 12.33 -999 ? O1 EDO A 122 >GLY.A 84 -8.27 14.79 54.76 -8.97 15.27 54.61 -8.62 15.03 54.69 1 0 12.41 -999 ? C1 EDO A 117 >PRO.A 85 -9.64 10.70 54.36 -10.53 12.74 54.23 -10.08 11.72 54.30 3 0 11.51 -999 ? C1 EDO A 117 >GLY.A 86 -14.43 14.39 54.36 -13.77 14.77 54.10 -14.10 14.58 54.23 1 0 13.14 -999 ? C1 EDO B 116 >SER^A 87 -12.89 17.84 53.92 -10.80 17.99 55.18 -11.85 17.91 54.55 2 0 11.93 -999 ? O1 EDO B 116 >ILE^A 88 -16.50 20.06 51.73 -17.82 19.82 51.62 -17.16 19.94 51.67 3 0 9.49 -999 ? O1 EDO B 116 >VAL^A 89 -13.15 22.87 49.97 -10.94 22.82 50.01 -12.05 22.85 49.99 3 0 11.41 -999 ? O1 EDO B 116 >SER^A 90 -14.52 25.72 47.83 -16.93 25.56 48.31 -15.73 25.64 48.07 2 0 -7.33 -999 ? O1 EDO B 117s >ILE.A 91 -10.93 27.40 45.42 -9.84 27.25 44.59 -10.38 27.32 45.01 3 0 9.51 -999 ? C2 EDO A 122 >ALA.A 92 -13.58 31.15 44.30 -13.86 32.41 45.14 -13.72 31.78 44.72 2 0 -9.80 -999 ? O1 EDO B 117s >LYS.A 93 -12.76 32.52 40.88 -14.29 35.69 35.59 -13.52 34.11 38.23 2 0 16.05 -999 ? O1 EDO B 117 >GLY.A 94 -9.24 33.97 40.75 -9.41 33.48 41.30 -9.33 33.73 41.02 1 0 10.26 -999 ? O1 EDO A 119 >VAL.A 95 -8.04 32.61 44.09 -9.15 32.55 45.99 -8.59 32.58 45.04 3 0 7.66 -999 ? C2 EDO A 122 >PRO.A 96 -3.72 32.78 44.94 -5.21 31.33 44.10 -4.46 32.05 44.52 3 0 -4.07 -999 ? O2 EDO A 122s >SER^A 97 -4.07 27.70 46.07 -5.40 26.07 44.82 -4.74 26.89 45.44 2 0 -6.11 -999 ? C2 EDO A 122s >ARG^A 98 2.15 26.16 48.56 4.43 24.57 49.89 3.29 25.37 49.22 2 0 7.55 -999 ? C1 EDO A 122 >LEU^A 99 -2.58 20.72 47.17 -4.66 20.73 46.54 -3.62 20.73 46.85 3 0 9.48 -999 ? O1 EDO A 122 >GLU^A 100 3.04 19.48 51.26 4.53 20.45 52.36 3.78 19.96 51.81 2 0 11.47 -999 ? O1 EDO A 122 >ILE.A 101 -0.32 15.46 48.07 -1.73 15.37 47.99 -1.03 15.41 48.03 3 0 8.05 -999 ? O2 EDO A 117 >LEU.A 102 0.63 14.43 53.78 1.11 16.19 54.90 0.87 15.31 54.34 3 0 12.79 -999 ? C1 EDO A 117 >SER.A 103 -0.37 10.69 51.30 -2.20 10.62 52.93 -1.29 10.66 52.11 2 0 8.54 -999 ? C1 EDO A 117 >SER.A 104 -1.92 9.28 48.13 -0.69 7.28 47.59 -1.31 8.28 47.86 2 0 -4.41 -999 ? O2 EDO A 117s >PHE^A 105 -5.25 14.15 47.76 -6.89 16.38 48.12 -6.07 15.27 47.94 3 0 -7.81 -999 ? C1 EDO A 117s >ARG^A 106 -8.20 7.82 44.22 -6.88 5.77 42.27 -7.54 6.79 43.24 2 0 -3.84 -999 ? O1 EDO A 117s >LYS^A 107 -10.75 14.18 45.44 -8.71 19.83 43.01 -9.73 17.01 44.22 2 0 12.17 -999 ? C2 EDO A 117 >LEU^A 108 -15.30 13.77 43.85 -16.74 13.19 42.27 -16.02 13.48 43.06 3 0 11.29 -999 ? O1 EDO A 118 >ALA^A 109 -14.21 18.08 42.16 -12.90 18.61 41.56 -13.56 18.35 41.86 2 0 13.69 -999 ? C2 EDO A 117 >THR^A 110 -17.07 20.08 40.69 -19.16 19.94 41.22 -18.12 20.01 40.95 2 0 11.85 -999 ? O1 EDO B 118 >VAL^A 111 -15.84 22.78 38.33 -13.79 22.72 37.57 -14.82 22.75 37.95 3 0 14.49 -999 ? O1 EDO B 117 >ILE^A 112 -19.08 26.26 38.04 -19.58 25.96 38.71 -19.33 26.11 38.37 3 0 10.65 -999 ? O1 EDO B 117 >PRO^A 113 -16.98 25.66 32.83 -16.89 27.10 34.59 -16.93 26.38 33.71 3 0 12.77 -999 ? O1 EDO A 121 >LYS.A 114 -16.59 31.34 34.84 -21.28 31.84 37.50 -18.94 31.59 36.17 2 0 10.57 -999 ? O1 EDO B 117 >PRO.A 115 -16.80 32.12 30.59 -15.61 32.90 32.35 -16.20 32.51 31.47 3 0 13.01 -999 ? C2 EDO A 121 >GLY.B 0 -5.40 35.77 58.23 -5.84 35.47 58.90 -5.62 35.62 58.56 1 0 11.39 -999 ? O1 EDO A 122 >MET?B 1 -8.93 35.00 56.89 -12.09 36.15 53.81 -10.51 35.57 55.35 2 0 12.86 -999 ? O1 EDO B 116 >THR.B 2 -10.56 31.57 57.47 -11.55 30.73 59.20 -11.05 31.15 58.33 2 0 8.48 -999 ? O1 EDO B 116 >MET?B 3 -10.91 29.52 54.32 -7.19 27.93 52.99 -9.05 28.73 53.66 2 0 6.82 -999 ? O1 EDO A 122 >PRO.B 4 -13.65 29.14 50.94 -13.58 28.41 53.07 -13.62 28.77 52.01 3 0 8.72 -999 ? O1 EDO B 116 >ILE^B 5 -11.94 24.27 54.60 -10.55 23.81 54.43 -11.24 24.04 54.51 3 0 8.80 -999 ? O1 EDO B 116 >PHE^B 6 -17.58 23.92 54.52 -17.72 26.49 53.46 -17.65 25.21 53.99 3 0 -4.85 -999 ? O1 EDO B 116s >ASN^B 7 -15.57 18.68 58.66 -14.83 16.72 59.08 -15.20 17.70 58.87 2 0 9.70 -999 ? C1 EDO B 116 >ILE.B 8 -18.65 15.61 54.70 -18.98 14.49 53.95 -18.82 15.05 54.32 3 0 11.76 -999 ? C1 EDO B 116 >SER.B 9 -18.81 14.69 59.21 -16.94 13.20 59.12 -17.88 13.95 59.17 2 0 12.44 -999 ? C1 EDO B 116 >ASP.B 10 -19.23 19.02 61.19 -17.24 18.88 61.92 -18.24 18.95 61.55 2 0 7.12 -999 ? C1 EDO B 116 >ASP.B 11 -24.47 17.06 62.81 -24.61 15.04 62.18 -24.54 16.05 62.50 2 0 12.08 -999 ? C1 EDO B 116 >VAL.B 12 -23.73 21.68 61.16 -21.90 22.94 61.18 -22.81 22.31 61.17 3 0 5.06 -999 ? C2 EDO B 116 >ASP.B 13 -25.90 24.57 58.67 -25.20 26.24 59.78 -25.55 25.40 59.22 2 0 5.07 -999 ? O2 EDO B 116 >LEU.B 14 -28.00 18.92 59.08 -26.46 17.58 58.23 -27.23 18.25 58.65 3 0 11.01 -999 ? C1 EDO B 116 >VAL^B 15 -31.97 20.88 57.44 -32.59 22.70 56.41 -32.28 21.79 56.92 3 0 10.89 -999 ? C1 EDO B 118 >PRO^B 16 -35.06 18.73 59.70 -34.02 18.54 57.73 -34.54 18.63 58.71 3 0 12.83 -999 ? C1 EDO B 118 >ALA^B 17 -34.99 16.50 54.11 -33.67 16.21 53.34 -34.33 16.36 53.72 2 0 7.73 -999 ? O1 EDO B 120 >MET?B 18 -36.68 13.25 53.02 -38.66 11.59 50.58 -37.67 12.42 51.80 2 0 8.47 -999 ? C1 EDO B 120 >PRO^B 19 -40.11 11.71 55.38 -37.90 11.52 55.32 -39.00 11.62 55.35 3 0 11.70 -999 ? C1 EDO B 120 >ALA.B 20 -37.25 7.23 55.65 -36.37 6.41 56.56 -36.81 6.82 56.10 2 0 12.33 -999 ? C1 EDO B 120 >GLU.B 21 -40.01 3.91 52.56 -40.41 2.09 51.51 -40.21 3.00 52.03 2 0 14.15 -999 ? C1 EDO B 120 >GLY.B 22 -42.16 4.06 58.01 -41.84 4.74 57.97 -42.00 4.40 57.99 1 0 17.52 -999 ? C1 EDO B 120 >ARG.B 23 -37.46 6.43 60.92 -34.90 5.40 59.55 -36.18 5.91 60.24 2 0 14.79 -999 ? C1 EDO B 120 >ASP.B 24 -42.14 11.60 60.62 -44.05 10.87 60.13 -43.09 11.24 60.37 2 0 -18.65 -999 ? C1 EDO B 120s >GLY.B 25 -37.31 11.46 59.91 -37.49 10.71 59.60 -37.40 11.09 59.76 1 0 14.55 -999 ? O1 EDO B 120 >GLY^B 26 -34.14 10.12 58.43 -34.08 10.93 58.32 -34.11 10.53 58.37 1 0 12.21 -999 ? O1 EDO B 120 >SER^B 27 -32.22 12.52 56.09 -33.22 12.78 53.90 -32.72 12.65 54.99 2 0 7.31 -999 ? O1 EDO B 120 >TYR^B 28 -30.91 15.61 58.58 -32.52 14.23 60.38 -31.71 14.92 59.48 3 0 12.62 -999 ? O1 EDO B 120 >ARG^B 29 -30.70 20.01 50.47 -29.78 22.63 49.23 -30.24 21.32 49.85 2 0 -3.87 -999 ? O1 EDO B 118s >ARG^B 30 -23.25 21.70 56.06 -20.93 23.43 57.20 -22.09 22.57 56.63 2 0 -3.83 -999 ? C1 EDO B 116s >GLN^B 31 -26.57 25.10 49.24 -28.02 26.33 48.30 -27.30 25.71 48.77 2 0 -3.40 -999 ? O2 EDO B 117s >ILE^B 32 -21.40 23.06 50.26 -20.48 22.93 51.42 -20.94 23.00 50.84 3 0 -6.62 -999 ? O2 EDO B 117s >TRP^B 33 -19.88 28.22 46.10 -20.80 27.75 42.33 -20.34 27.99 44.22 3 0 4.70 -999 ? O1 EDO B 117s >GLN^B 34 -27.18 28.07 44.24 -29.14 28.30 45.09 -28.16 28.18 44.67 2 0 -5.75 -999 ? O2 EDO B 117s >ASP.B 35 -23.76 28.89 40.18 -22.62 30.03 38.81 -23.19 29.46 39.50 2 0 8.93 -999 ? O1 EDO B 117 >ASP.B 36 -24.83 34.27 41.82 -23.14 34.80 40.64 -23.99 34.54 41.23 2 0 8.72 -999 ? O1 EDO B 117 >VAL.B 37 -27.07 32.37 37.88 -25.42 31.45 36.74 -26.24 31.91 37.31 3 0 11.15 -999 ? O1 EDO B 117 >ASN.B 39 -31.09 26.91 35.93 -33.13 27.25 35.51 -32.11 27.08 35.72 2 0 11.59 -999 ? O2 EDO B 118 >GLY.B 40 -27.16 27.51 38.73 -27.73 26.98 38.94 -27.44 27.24 38.83 1 0 10.18 -999 ? O1 EDO B 117 >THR.B 41 -25.21 24.49 39.88 -23.47 23.45 39.08 -24.34 23.97 39.48 2 0 10.11 -999 ? O1 EDO B 118 >ILE^B 42 -27.16 23.27 44.01 -28.40 23.50 44.48 -27.78 23.38 44.25 3 0 4.25 -999 ? O1 EDO B 118 >VAL^B 43 -23.31 21.55 45.75 -21.17 21.30 45.36 -22.24 21.43 45.56 3 0 7.80 -999 ? O1 EDO B 118 >ALA^B 44 -24.78 20.14 48.98 -26.28 20.29 48.92 -25.53 20.22 48.95 2 0 4.57 -999 ? O1 EDO B 118 >VAL^B 45 -24.25 17.54 51.69 -22.88 17.49 53.39 -23.56 17.51 52.54 3 0 9.41 -999 ? O1 EDO B 118 >TRP^B 46 -30.19 14.18 51.51 -30.14 10.26 51.43 -30.17 12.22 51.47 3 0 4.47 -999 ? O1 EDO B 120 >MET?B 47 -26.81 12.81 55.35 -27.37 11.94 58.92 -27.09 12.38 57.14 2 0 12.32 -999 ? O1 EDO B 120 >ALA^B 48 -29.15 9.90 56.06 -29.70 9.40 54.76 -29.42 9.65 55.41 2 0 8.49 -999 ? O1 EDO B 120 >GLU.B 49 -29.66 8.68 60.87 -27.86 8.10 61.76 -28.76 8.39 61.32 2 0 15.69 -999 ? O1 EDO B 120 >PRO.B 50 -28.69 3.01 59.28 -30.24 4.24 58.24 -29.47 3.62 58.76 3 0 14.59 -999 ? C1 EDO B 120 >GLY^B 51 -33.84 3.28 56.22 -33.21 3.31 55.66 -33.52 3.29 55.94 1 0 12.96 -999 ? C1 EDO B 120 >ILE^B 52 -36.49 2.26 52.45 -36.92 1.07 51.91 -36.71 1.67 52.18 3 0 12.66 -999 ? C1 EDO B 120 >TYR^B 53 -34.04 7.69 52.34 -33.39 7.90 55.05 -33.71 7.79 53.69 3 0 8.40 -999 ? C1 EDO B 120 >ASN^B 54 -38.93 5.99 47.29 -38.94 4.04 48.07 -38.93 5.01 47.68 2 0 10.96 -999 ? C1 EDO B 120 >TYR^B 55 -35.08 10.53 46.06 -34.13 11.41 48.52 -34.61 10.97 47.29 3 0 -3.57 -999 ? C1 EDO B 120s >ALA.B 56 -39.23 10.13 41.86 -40.57 10.90 41.82 -39.90 10.52 41.84 2 0 9.96 -999 ? C2 EDO B 120 >GLY.B 57 -37.55 11.36 38.72 -38.06 11.74 39.28 -37.81 11.55 39.00 1 0 9.05 -999 ? C2 EDO B 120 >ARG.B 58 -34.90 14.15 42.47 -31.89 13.53 42.45 -33.40 13.84 42.46 2 0 -3.55 -999 ? C2 EDO B 120s >ASP.B 59 -36.96 19.00 36.33 -38.78 18.30 35.47 -37.87 18.65 35.90 2 0 11.70 -999 ? O2 EDO B 118 >LEU^B 60 -32.10 18.38 38.81 -32.18 17.18 40.66 -32.14 17.78 39.73 3 0 5.73 -999 ? O2 EDO B 118 >GLU^B 61 -28.67 16.50 34.21 -28.85 14.57 33.37 -28.76 15.53 33.79 2 0 4.93 -999 ? C1 EDO B 119 >GLU^B 62 -27.25 14.32 42.30 -28.32 13.50 43.89 -27.78 13.91 43.09 2 0 -2.96 -999 ? O2 EDO B 120s >THR^B 63 -23.71 13.39 40.48 -22.10 13.04 39.06 -22.90 13.21 39.77 2 0 7.05 -999 ? C1 EDO B 119 >PHE^B 64 -24.53 10.93 45.03 -25.84 8.41 45.21 -25.19 9.67 45.12 3 0 4.92 -999 ? O2 EDO B 120 >VAL^B 65 -19.91 10.89 45.94 -17.87 11.60 46.38 -18.89 11.25 46.16 3 0 11.08 -999 ? O2 EDO B 120 >VAL^B 66 -20.35 8.84 49.08 -21.51 7.00 49.40 -20.93 7.92 49.24 3 0 10.54 -999 ? O2 EDO B 120 >VAL^B 67 -17.87 9.79 51.81 -16.97 11.78 51.97 -17.42 10.79 51.89 3 0 14.19 -999 ? O1 EDO B 120 >GLU^B 68 -18.39 9.47 56.42 -18.65 10.59 58.22 -18.52 10.03 57.32 2 0 14.95 -999 ? C1 EDO B 116 >GLY.B 69 -21.66 4.87 55.10 -21.20 4.90 54.46 -21.43 4.89 54.78 1 0 14.38 -999 ? C1 EDO B 120 >GLU.B 70 -21.24 0.71 53.49 -20.54 -1.24 53.94 -20.89 -0.27 53.71 2 0 15.62 -999 ? CL CL A 116 >ALA^B 71 -26.43 1.80 50.98 -26.90 3.18 50.51 -26.66 2.49 50.75 2 0 10.21 -999 ? C1 EDO B 120 >LEU^B 72 -29.07 -1.68 48.85 -28.33 -3.51 49.80 -28.70 -2.60 49.32 3 0 11.94 -999 ? CL CL A 116 >TYR^B 73 -27.91 3.82 44.37 -28.69 5.87 42.66 -28.30 4.84 43.52 3 0 6.56 -999 ? O2 EDO B 120 >SER^B 74 -30.96 1.55 42.48 -33.12 0.88 43.41 -32.04 1.21 42.95 2 0 10.78 -999 ? C2 EDO B 120 >GLN^B 75 -30.26 5.15 39.26 -28.81 6.10 38.00 -29.53 5.63 38.63 2 0 5.31 -999 ? O2 EDO B 119 >ALA.B 76 -35.36 2.81 37.70 -34.97 2.95 36.24 -35.17 2.88 36.97 2 0 9.94 -999 ? O2 EDO B 119 >ALA.B 78 -32.18 -1.91 38.13 -30.96 -1.02 38.03 -31.57 -1.47 38.08 2 0 7.39 -999 ? CL CL A 116 >ASP.B 79 -30.82 -5.81 40.72 -32.00 -7.14 39.63 -31.41 -6.48 40.17 2 0 10.33 -999 ? CL CL A 116 >PRO.B 80 -31.99 -2.97 45.01 -30.36 -3.03 43.46 -31.18 -3.00 44.24 3 0 9.60 -999 ? CL CL A 116 >VAL^B 81 -26.14 -2.49 44.13 -24.81 -2.35 42.37 -25.47 -2.42 43.25 3 0 5.14 -999 ? CL CL A 116 >LYS^B 82 -24.16 -1.77 47.29 -22.09 -4.21 52.73 -23.13 -2.99 50.01 2 0 14.51 -999 ? CL CL A 116 >ILE^B 83 -23.05 2.85 46.68 -24.14 3.60 46.05 -23.60 3.22 46.36 3 0 8.92 -999 ? CL CL A 116 >GLY.B 84 -20.02 2.87 50.08 -19.87 3.26 49.33 -19.95 3.07 49.70 1 0 12.68 -999 ? CL CL A 116 >PRO.B 85 -17.27 4.65 52.94 -17.69 4.82 50.74 -17.48 4.74 51.84 3 0 14.93 -999 ? O1 EDO A 117 >GLY.B 86 -15.67 6.26 47.29 -16.47 6.14 47.33 -16.07 6.20 47.31 1 0 11.53 -999 ? O1 EDO A 117 >SER^B 87 -18.73 5.34 45.21 -19.60 3.26 46.09 -19.16 4.30 45.65 2 0 9.58 -999 ? CL CL A 116 >ILE^B 88 -18.57 8.59 41.87 -17.55 9.40 41.45 -18.06 9.00 41.66 3 0 8.89 -999 ? O1 EDO A 118 >VAL^B 89 -23.17 7.99 41.24 -24.69 6.80 42.28 -23.93 7.39 41.76 3 0 7.58 -999 ? O2 EDO B 120 >SER^B 90 -24.72 9.99 38.34 -22.71 10.80 37.25 -23.71 10.40 37.79 2 0 -4.83 -999 ? C1 EDO B 119s >ILE.B 91 -29.36 10.48 39.20 -29.29 10.32 40.11 -29.33 10.40 39.66 3 0 5.08 -999 ? O2 EDO B 120 >ALA.B 92 -30.05 11.62 34.70 -30.12 10.85 33.38 -30.08 11.23 34.04 2 0 3.77 -999 ? O2 EDO B 119 >LYS.B 93 -33.01 13.91 34.53 -36.11 18.73 31.79 -34.56 16.32 33.16 2 0 13.16 -999 ? C1 EDO B 119 >GLY.B 94 -36.31 12.13 35.19 -35.65 11.82 35.47 -35.98 11.97 35.33 1 0 9.96 -999 ? O2 EDO B 119 >VAL.B 95 -34.77 8.88 36.45 -33.06 7.80 35.65 -33.92 8.34 36.05 3 0 7.19 -999 ? O2 EDO B 119 >PRO.B 96 -37.57 6.07 38.38 -36.16 7.70 39.00 -36.86 6.88 38.69 3 0 9.69 -999 ? C2 EDO B 120 >SER^B 97 -34.09 6.11 42.37 -32.95 8.15 43.06 -33.52 7.13 42.72 2 0 4.20 -999 ? C2 EDO B 120 >ARG^B 98 -35.93 1.02 46.67 -34.88 -1.04 48.74 -35.41 -0.01 47.71 2 0 13.36 -999 ? C1 EDO B 120 >LEU^B 99 -30.87 5.55 48.95 -30.07 7.15 47.81 -30.47 6.35 48.38 3 0 5.58 -999 ? C1 EDO B 120 >GLU^B 100 -32.25 -0.65 52.29 -32.97 -2.61 51.94 -32.61 -1.63 52.11 2 0 15.29 -999 ? C1 EDO B 120 >ILE^B 101 -29.43 4.53 54.36 -28.41 5.34 53.71 -28.92 4.93 54.04 3 0 10.20 -999 ? C1 EDO B 120 >LEU.B 102 -26.52 -0.53 54.96 -27.20 -2.05 53.60 -26.86 -1.29 54.28 3 0 15.59 -999 ? C1 EDO B 120 >SER.B 103 -25.24 2.70 57.95 -23.11 2.33 56.85 -24.17 2.51 57.40 2 0 15.96 -999 ? C1 EDO B 120 >SER.B 104 -25.06 6.46 58.71 -25.23 6.63 61.09 -25.14 6.54 59.90 2 0 16.26 -999 ? O1 EDO B 120 >PHE^B 105 -25.31 7.35 52.85 -25.06 7.43 50.09 -25.19 7.39 51.47 3 0 8.75 -999 ? C1 EDO B 120 >ARG^B 106 -21.49 12.57 57.18 -22.91 13.75 59.65 -22.20 13.16 58.41 2 0 12.34 -999 ? C1 EDO B 116 >LYS^B 107 -22.69 12.18 50.29 -28.04 12.08 46.74 -25.36 12.13 48.51 2 0 -2.70 -999 ? O1 EDO B 120s >LEU^B 108 -20.21 15.91 48.51 -19.67 18.08 48.54 -19.94 16.99 48.53 3 0 10.77 -999 ? O1 EDO B 118 >ALA^B 109 -24.07 15.99 45.75 -25.54 15.77 46.10 -24.81 15.88 45.93 2 0 5.90 -999 ? O1 EDO B 120 >THR^B 110 -23.69 18.22 42.68 -21.92 18.80 41.63 -22.80 18.51 42.16 2 0 9.32 -999 ? O1 EDO B 118 >VAL^B 111 -27.06 19.21 41.22 -28.91 18.97 42.38 -27.98 19.09 41.80 3 0 4.93 -999 ? O1 EDO B 118 >ILE^B 112 -26.80 20.57 36.57 -25.96 20.46 36.57 -26.38 20.51 36.57 3 0 10.02 -999 ? O2 EDO B 118 >PRO^B 113 -30.54 23.84 39.19 -30.50 22.14 37.72 -30.52 22.99 38.46 3 0 7.03 -999 ? O2 EDO B 118 >LYS.B 114 -32.93 21.27 34.26 -28.28 21.19 31.43 -30.61 21.23 32.84 2 0 11.08 -999 ? C1 EDO B 119 >PRO.B 115 -35.15 24.98 34.62 -35.64 22.80 34.42 -35.39 23.89 34.52 3 0 11.36 -999 ? O2 EDO B 118