REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 13-NOV-07 3BCW COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA RB50; SOURCE 3 ORGANISM_TAXID: 257310; SOURCE 4 STRAIN: RB50, NCTC 13252; SOURCE 5 ATCC: BAA-588; SOURCE 6 GENE: NP_887725.1, BB1179; 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 17 8 HET MSE A 98 8 HET MSE B 17 8 HET MSE B 98 8 HET ACT A 123 4 HET EDO A 124 4 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET EDO A 128 4 HET EDO B 123 4 HET EDO B 124 4 HET EDO B 125 4 HET PEG B 126 7 SITE 1 AC1 1 SER A 62 SITE 1 AC2 3 ARG A 11 ASP A 13 HOH A 241 SITE 1 AC3 5 GLY A 23 SER A 34 ARG A 36 HOH A 251 SITE 1 AC4 4 ARG A 79 GLU A 107 VAL A 108 ASP A 109 SITE 1 AC5 3 TYR A 67 HIS A 120 HOH A 286 SITE 1 AC6 3 THR A 39 GLU A 42 HOH A 142 SITE 1 AC7 2 ARG A 8 THR B 86 SITE 1 AC8 5 TRP B 53 GLU B 69 LYS B 114 EDO B 125 SITE 1 AC9 5 GLU B 49 TYR B 67 VAL B 118 HIS B 120 SITE 1 BC1 6 ARG B 79 GLU B 107 VAL B 108 ASP B 109 >HIS.A 4 18.39 63.32 -4.14 17.16 64.86 -3.40 17.77 64.09 -3.77 3 0 6.54 -999 ? O1 EDO A 128 >ASP.A 5 20.60 64.37 -9.63 20.20 65.77 -11.14 20.40 65.07 -10.38 2 0 11.32 -999 ? O1 EDO B 123 >SER.A 7 16.55 63.58 -12.78 16.44 65.52 -14.23 16.49 64.55 -13.51 2 0 11.72 -999 ? O1 EDO B 123 >ARG.A 8 19.83 57.78 -11.68 20.81 58.85 -14.45 20.32 58.31 -13.07 2 0 -3.85 -999 ? O1 EDO B 123s >LEU.A 9 14.77 56.55 -10.22 12.76 55.82 -9.85 13.76 56.18 -10.04 3 0 9.77 -999 ? O1 EDO A 124 >VAL^A 10 16.57 56.93 -6.02 17.13 58.33 -4.45 16.85 57.63 -5.23 3 0 6.77 -999 ? C1 EDO A 124 >ARG^A 11 16.32 51.23 -8.65 14.73 48.69 -9.52 15.53 49.96 -9.08 2 0 -8.10 -999 ? O1 EDO A 124s >ILE.A 12 14.80 51.86 -0.83 14.95 52.94 0.12 14.87 52.40 -0.35 3 0 6.76 -999 ? O1 EDO A 124 >ASP.A 13 20.17 49.39 -1.56 21.38 47.59 -1.63 20.78 48.49 -1.59 2 0 -3.81 -999 ? O2 EDO A 124s >THR.A 14 17.20 46.38 0.71 15.18 46.20 -0.03 16.19 46.29 0.34 2 0 8.58 -999 ? O1 EDO A 124 >GLY.A 15 20.36 44.24 0.16 20.26 44.88 0.74 20.31 44.56 0.45 1 0 7.73 -999 ? O2 EDO A 124 >PRO.A 16 23.92 42.17 1.31 22.80 43.90 2.09 23.36 43.03 1.70 3 0 9.21 -999 ? O2 EDO A 124 >MET?A 17 23.65 47.20 4.66 21.15 47.66 8.16 22.40 47.43 6.41 2 0 11.28 -999 ? O1 EDO A 125 >ILE.A 18 26.46 50.19 2.01 26.77 50.47 0.65 26.61 50.33 1.33 3 0 5.99 -999 ? O2 EDO A 124 >ASN.A 19 28.99 52.34 5.62 30.38 53.45 6.78 29.69 52.89 6.20 2 0 11.41 -999 ? C2 EDO A 128 >PRO.A 20 26.01 48.70 9.15 25.98 50.76 8.33 25.99 49.73 8.74 3 0 10.27 -999 ? O1 EDO A 125 >VAL^A 21 25.28 53.39 11.70 25.21 55.55 11.66 25.24 54.47 11.68 3 0 8.71 -999 ? O1 EDO A 125 >ALA^A 22 24.99 51.80 15.13 26.16 51.22 15.92 25.58 51.51 15.52 2 0 3.88 -999 ? O1 EDO A 125 >GLY^A 23 22.34 53.08 17.55 22.37 52.24 17.58 22.36 52.66 17.56 1 0 -4.10 -999 ? O1 EDO A 125s >PRO.A 25 16.36 50.91 22.29 17.30 52.78 21.43 16.83 51.85 21.86 3 0 6.65 -999 ? CH3 ACT A 123 >SER.A 26 16.53 56.39 23.63 15.06 57.90 22.49 15.80 57.15 23.06 2 0 6.11 -999 ? CH3 ACT A 123 >ARG.A 27 10.94 57.70 24.22 11.90 58.81 21.49 11.42 58.25 22.85 2 0 5.17 -999 ? CH3 ACT A 123 >PRO^A 28 16.28 52.27 27.47 14.40 52.14 26.27 15.34 52.20 26.87 3 0 9.43 -999 ? CH3 ACT A 123 >ILE^A 29 10.41 49.03 27.65 8.98 49.26 27.57 9.70 49.15 27.61 3 0 7.54 -999 ? C2 EDO A 126 >ALA^A 30 13.25 45.75 28.33 12.17 44.74 28.71 12.71 45.25 28.52 2 0 5.91 -999 ? C2 EDO A 126 >GLY^A 31 15.93 43.70 26.69 16.04 44.49 26.98 15.98 44.10 26.84 1 0 7.19 -999 ? O2 EDO A 126 >ASP.A 32 20.30 44.49 25.52 20.49 42.41 25.06 20.39 43.45 25.29 2 0 9.00 -999 ? C2 EDO A 125 >ALA.A 33 17.73 46.03 21.52 16.32 46.64 21.20 17.02 46.33 21.36 2 0 8.34 -999 ? O2 EDO A 126 >SER.A 34 20.28 47.66 19.28 22.08 46.10 18.94 21.18 46.88 19.11 2 0 -3.56 -999 ? C2 EDO A 125s >PHE^A 35 17.95 50.83 16.89 15.69 51.12 18.49 16.82 50.97 17.69 3 0 5.85 -999 ? O ACT A 123 >ARG^A 36 24.38 48.23 13.15 25.39 47.42 15.97 24.89 47.83 14.56 2 0 -3.17 -999 ? O2 EDO A 125s >THR^A 37 20.51 52.18 10.07 20.06 53.78 11.46 20.29 52.98 10.77 2 0 8.48 -999 ? O2 EDO A 127 >VAL^A 38 21.46 53.10 6.50 22.60 51.84 5.16 22.03 52.47 5.83 3 0 7.98 -999 ? C2 EDO A 128 >THR^A 39 20.17 56.36 5.00 20.21 58.43 5.73 20.19 57.40 5.37 2 0 -4.70 -999 ? C2 EDO A 128s >ALA^A 40 19.00 56.05 1.37 17.90 55.08 0.98 18.45 55.56 1.17 2 0 5.85 -999 ? C2 EDO A 128 >PHE^A 41 15.76 60.60 -0.51 14.59 62.89 -1.66 15.17 61.75 -1.09 3 0 6.84 -999 ? C1 EDO A 128 >GLU^A 42 19.47 62.47 4.05 21.30 62.78 5.02 20.38 62.63 4.54 2 0 -4.18 -999 ? C1 EDO A 128s >GLY^A 43 15.75 65.96 0.86 15.59 65.90 1.67 15.67 65.93 1.26 1 0 7.66 -999 ? O1 EDO A 128 >GLY.A 44 13.50 68.96 1.57 14.29 68.84 1.77 13.89 68.90 1.67 1 0 11.35 -999 ? O1 EDO A 128 >GLN.A 45 16.07 73.05 1.71 14.56 72.41 0.33 15.31 72.73 1.02 2 0 13.22 -999 ? O1 EDO A 128 >GLY.A 46 16.81 68.43 6.03 16.13 68.48 5.69 16.47 68.45 5.86 1 0 10.19 -999 ? C1 EDO A 128 >VAL^A 48 12.78 64.45 4.67 11.37 64.32 3.00 12.08 64.38 3.84 3 0 9.60 -999 ? O2 EDO A 127 >GLU^A 49 16.74 60.19 6.60 17.85 60.24 8.39 17.29 60.22 7.49 2 0 5.11 -999 ? O2 EDO A 127 >SER^A 50 14.41 57.62 4.09 13.08 56.25 2.54 13.75 56.93 3.32 2 0 9.40 -999 ? C1 EDO A 128 >GLY^A 51 16.39 54.43 4.53 15.61 54.28 4.81 16.00 54.36 4.67 1 0 8.00 -999 ? C2 EDO A 128 >VAL^A 52 16.49 51.04 6.23 17.48 49.84 4.76 16.98 50.44 5.50 3 0 10.38 -999 ? O2 EDO A 124 >TRP^A 53 16.07 51.94 13.05 13.35 49.48 14.49 14.71 50.71 13.77 3 0 4.91 -999 ? O ACT A 123 >GLU^A 54 19.19 45.91 11.58 20.09 44.01 11.30 19.64 44.96 11.44 2 0 10.26 -999 ? O1 EDO A 125 >SER^A 55 16.48 46.12 15.51 15.38 46.59 17.63 15.93 46.35 16.57 2 0 7.70 -999 ? O ACT A 123 >THR^A 56 17.43 43.07 17.55 19.51 43.25 18.06 18.47 43.16 17.80 2 0 7.33 -999 ? C2 EDO A 125 >SER^A 57 15.14 41.83 20.35 16.25 40.17 21.70 15.70 41.00 21.03 2 0 6.85 -999 ? O2 EDO A 126 >GLY^A 58 13.77 44.09 23.02 13.24 44.04 22.37 13.50 44.07 22.69 1 0 4.54 -999 ? O2 EDO A 126 >SER^A 59 11.11 46.68 23.73 10.51 46.10 25.99 10.81 46.39 24.86 2 0 4.36 -999 ? C2 EDO A 126 >PHE^A 60 12.57 50.14 21.37 12.60 48.93 18.85 12.59 49.53 20.11 3 0 5.17 -999 ? O ACT A 123 >GLN^A 61 7.22 54.92 24.39 6.58 56.14 26.02 6.90 55.53 25.21 2 0 9.36 -999 ? CH3 ACT A 123 >SER.A 62 8.49 55.74 20.24 8.16 54.20 18.38 8.33 54.97 19.31 2 0 -2.76 -999 ? OXT ACT A 123s >ASN.A 63 8.51 60.27 21.48 7.48 62.07 21.93 7.99 61.17 21.71 2 0 9.31 -999 ? CH3 ACT A 123 >THR.A 64 7.24 60.99 16.88 6.03 59.56 15.82 6.64 60.27 16.35 2 0 6.35 -999 ? OXT ACT A 123 >THR.A 65 6.50 64.50 18.16 6.15 65.44 20.11 6.32 64.97 19.13 2 0 10.39 -999 ? O1 EDO A 127 >GLY.A 66 7.39 66.84 15.28 7.11 66.12 15.09 7.25 66.48 15.18 1 0 8.10 -999 ? O1 EDO A 127 >TYR^A 67 9.19 62.70 13.11 10.16 60.66 14.79 9.67 61.68 13.95 3 0 -4.09 -999 ? C2 EDO A 127s >ILE^A 68 4.23 62.13 9.40 2.90 62.42 8.95 3.56 62.27 9.17 3 0 10.77 -999 ? C2 EDO A 127 >GLU^A 69 8.76 56.68 10.43 10.20 56.07 11.84 9.48 56.38 11.13 2 0 4.98 -999 ? OXT ACT A 123 >TYR^A 70 5.72 54.72 4.86 5.42 52.52 3.21 5.57 53.62 4.03 3 0 13.06 -999 ? C1 EDO B 124 >CYH^A 71 7.28 52.14 8.02 7.72 52.85 10.71 7.50 52.49 9.36 2 0 6.77 -999 ? OXT ACT A 123 >HIS^A 72 6.89 48.41 3.38 5.73 47.19 2.13 6.31 47.80 2.75 3 0 15.66 -999 ? C2 EDO B 124 >ILE^A 73 7.64 44.96 8.49 8.31 45.31 9.70 7.98 45.13 9.10 3 0 11.53 -999 ? O ACT A 123 >ILE^A 74 11.84 44.77 4.28 12.65 45.97 3.96 12.24 45.37 4.12 3 0 13.23 -999 ? O1 EDO A 124 >GLU^A 75 14.12 39.75 7.18 16.10 39.69 6.63 15.11 39.72 6.91 2 0 16.23 -999 ? O2 EDO A 124 >GLY^A 76 11.11 39.60 10.62 10.59 39.98 10.13 10.85 39.79 10.38 1 0 13.00 -999 ? O2 EDO A 126 >GLU^A 77 8.02 38.51 14.00 9.59 37.31 13.17 8.81 37.91 13.59 2 0 11.16 -999 ? O2 EDO A 126 >ALA^A 78 7.30 43.06 15.76 8.05 44.38 15.61 7.67 43.72 15.68 2 0 8.34 -999 ? O2 EDO A 126 >ARG^A 79 2.90 41.63 20.04 5.49 40.23 20.98 4.19 40.93 20.51 2 0 -4.30 -999 ? O1 EDO A 126s >LEU^A 80 3.37 49.04 16.81 4.90 49.55 15.39 4.14 49.29 16.10 3 0 8.27 -999 ? OXT ACT A 123 >VAL^A 81 1.32 48.70 21.09 1.33 47.27 22.76 1.32 47.98 21.92 3 0 8.61 -999 ? O1 EDO A 126 >ASP.A 82 -1.93 52.21 20.42 -1.91 52.01 18.28 -1.92 52.11 19.35 2 0 12.57 -999 ? OXT ACT A 123 >PRO.A 83 -0.11 55.90 23.12 -0.76 53.82 23.67 -0.43 54.86 23.40 3 0 12.61 -999 ? OXT ACT A 123 >ASP.A 84 -5.66 53.01 24.37 -6.07 52.23 22.45 -5.87 52.62 23.41 2 0 16.56 -999 ? O1 EDO A 126 >GLY.A 85 -2.98 48.97 24.74 -3.25 49.30 24.08 -3.11 49.13 24.41 1 0 11.94 -999 ? O1 EDO A 126 >THR.A 86 -4.19 48.24 21.18 -5.67 49.16 19.86 -4.93 48.70 20.52 2 0 15.12 -999 ? O1 EDO A 126 >VAL^A 87 -1.77 45.65 19.74 -0.89 44.00 20.90 -1.33 44.83 20.32 3 0 9.59 -999 ? O1 EDO A 126 >HIS^A 88 -1.51 48.14 15.79 -3.04 49.51 16.18 -2.28 48.83 15.98 3 0 13.90 -999 ? OXT ACT A 123 >ALA^A 89 1.19 42.59 14.96 0.64 41.15 15.03 0.92 41.87 15.00 2 0 11.47 -999 ? O1 EDO A 126 >VAL^A 90 3.43 43.59 12.02 4.00 45.65 12.60 3.71 44.62 12.31 3 0 12.33 -999 ? O ACT A 123 >LYS^A 91 5.43 41.25 9.74 2.02 38.13 6.82 3.73 39.69 8.28 2 0 18.66 -999 ? O2 EDO A 126 >ALA.A 92 7.18 41.33 6.36 8.11 40.19 5.85 7.65 40.76 6.11 2 0 17.17 -999 ? O ACT A 123 >GLY.A 93 5.07 43.20 3.81 5.07 43.46 4.54 5.07 43.33 4.17 1 0 17.43 -999 ? O ACT A 123 >ASP.A 94 2.85 44.85 7.76 1.66 43.09 7.95 2.25 43.97 7.86 2 0 16.52 -999 ? O ACT A 123 >ALA^A 95 3.02 49.05 5.86 2.79 49.60 4.45 2.90 49.32 5.15 2 0 14.79 -999 ? C2 EDO B 124 >PHE^A 96 3.05 50.53 10.55 5.47 49.81 11.76 4.26 50.17 11.16 3 0 9.38 -999 ? OXT ACT A 123 >ILE^A 97 1.48 56.19 8.72 1.32 57.20 7.75 1.40 56.70 8.23 3 0 12.34 -999 ? OXT ACT A 123 >MET?A 98 3.11 56.58 12.96 6.31 54.69 15.18 4.71 55.64 14.07 2 0 4.19 -999 ? OXT ACT A 123 >PRO^A 99 -0.62 58.72 14.05 1.37 59.18 13.09 0.37 58.95 13.57 3 0 11.11 -999 ? OXT ACT A 123 >GLU^A 100 3.40 65.53 14.62 2.89 66.21 16.58 3.15 65.87 15.60 2 0 12.02 -999 ? O1 EDO A 127 >GLY^A 101 3.01 62.75 18.31 2.94 62.11 17.83 2.97 62.43 18.07 1 0 10.82 -999 ? OXT ACT A 123 >TYR^A 102 2.53 56.58 17.48 2.05 53.90 18.03 2.29 55.24 17.76 3 0 8.02 -999 ? OXT ACT A 123 >THR^A 103 3.98 57.48 21.66 3.28 59.10 22.89 3.63 58.29 22.28 2 0 10.25 -999 ? OXT ACT A 123 >GLY^A 104 3.30 53.73 21.39 4.06 54.12 21.33 3.68 53.92 21.36 1 0 8.46 -999 ? OXT ACT A 123 >ARG^A 105 5.55 48.74 25.05 2.82 47.97 26.30 4.19 48.36 25.67 2 0 7.37 -999 ? O1 EDO A 126 >TRP^A 106 8.32 51.05 18.05 8.68 49.61 14.39 8.50 50.33 16.22 3 0 4.14 -999 ? O ACT A 123 >GLU^A 107 6.31 45.06 22.90 4.64 44.18 23.93 5.48 44.62 23.41 2 0 -3.18 -999 ? O1 EDO A 126s >VAL^A 108 10.67 42.88 19.03 12.01 43.87 17.58 11.34 43.38 18.30 3 0 -5.49 -999 ? O2 EDO A 126s >ASP^A 109 9.63 38.15 19.81 7.90 38.49 20.93 8.77 38.32 20.37 2 0 -4.58 -999 ? O2 EDO A 126s >ARG^A 110 13.94 35.14 15.37 15.97 35.29 13.07 14.95 35.22 14.22 2 0 13.67 -999 ? O2 EDO A 126 >HIS^A 111 16.68 40.80 13.52 18.19 42.09 12.84 17.43 41.44 13.18 3 0 11.74 -999 ? C2 EDO A 125 >VAL^A 112 12.94 43.10 12.51 11.40 44.60 13.12 12.17 43.85 12.81 3 0 10.06 -999 ? O ACT A 123 >LYS^A 113 13.93 45.27 9.54 19.06 43.44 6.58 16.49 44.35 8.06 2 0 12.75 -999 ? O2 EDO A 124 >LYS^A 114 11.95 48.07 7.92 11.03 52.28 12.68 11.49 50.18 10.30 2 0 4.03 -999 ? O ACT A 123 >ILE^A 115 11.60 50.72 3.88 11.70 50.71 2.48 11.65 50.72 3.18 3 0 11.48 -999 ? O1 EDO A 124 >TYR^A 116 13.42 55.06 8.10 16.05 56.03 7.83 14.74 55.55 7.97 3 0 6.05 -999 ? O2 EDO A 127 >PHE^A 117 9.48 58.60 3.19 9.65 60.80 1.54 9.56 59.70 2.37 3 0 10.80 -999 ? O2 EDO A 127 >VAL^A 118 10.24 60.43 7.70 11.28 60.39 9.69 10.76 60.41 8.69 3 0 4.92 -999 ? O2 EDO A 127 >THR^A 119 8.91 63.93 7.06 7.12 64.47 5.90 8.01 64.20 6.48 2 0 10.48 -999 ? O2 EDO A 127 >HIS^A 120 11.84 66.06 10.62 12.95 64.55 11.56 12.40 65.30 11.09 3 0 -4.52 -999 ? O1 EDO A 127s >LEU^A 121 5.50 68.77 10.90 4.23 67.25 10.04 4.86 68.01 10.47 3 0 11.33 -999 ? O1 EDO A 127 >HIS^B 4 -4.28 60.61 11.46 -3.09 62.30 11.15 -3.68 61.45 11.30 3 0 16.30 -999 ? OXT ACT A 123 >ASP^B 5 -6.45 59.57 16.94 -6.05 60.31 18.88 -6.25 59.94 17.91 2 0 17.31 -999 ? OXT ACT A 123 >SER^B 7 -2.26 57.69 19.56 -2.09 59.00 21.60 -2.17 58.35 20.58 2 0 13.90 -999 ? OXT ACT A 123 >ARG^B 8 -5.69 52.78 16.51 -6.54 52.92 19.56 -6.12 52.85 18.03 2 0 17.13 -999 ? OXT ACT A 123 >LEU^B 9 -0.60 52.07 14.72 1.41 51.51 14.02 0.41 51.79 14.37 3 0 10.54 -999 ? OXT ACT A 123 >VAL^B 10 -2.45 53.88 10.93 -3.01 55.76 9.98 -2.73 54.82 10.45 3 0 14.37 -999 ? OXT ACT A 123 >ARG^B 11 -2.30 47.71 11.46 -0.79 44.99 11.29 -1.55 46.35 11.37 2 0 15.69 -999 ? O ACT A 123 >ILE^B 12 -0.89 51.11 4.22 -1.16 52.44 3.78 -1.03 51.77 4.00 3 0 12.88 -999 ? O1 EDO B 124 >ASP^B 13 -6.23 48.66 3.73 -7.41 46.97 3.18 -6.82 47.81 3.46 2 0 17.03 -999 ? O1 EDO B 124 >THR^B 14 -3.15 46.62 0.75 -1.23 46.14 1.47 -2.19 46.38 1.11 2 0 15.08 -999 ? C2 EDO B 124 >GLY^B 15 -6.29 44.44 0.22 -6.18 45.23 -0.09 -6.24 44.84 0.07 1 0 17.15 -999 ? C2 EDO B 124 >PRO^B 16 -10.06 43.04 -1.53 -8.66 44.82 -1.78 -9.36 43.93 -1.66 3 0 18.29 -999 ? C2 EDO B 124 >MET?B 17 -9.47 48.77 -3.22 -7.00 50.31 -6.29 -8.23 49.54 -4.76 2 0 10.98 -999 ? C2 EDO B 124 >ILE^B 18 -12.52 50.19 0.16 -12.98 49.71 1.42 -12.75 49.95 0.79 3 0 16.72 -999 ? O1 EDO B 124 >ASN^B 19 -15.03 53.79 -2.23 -16.32 55.34 -2.93 -15.67 54.56 -2.58 2 0 16.17 -999 ? O1 EDO B 124 >PRO^B 20 -11.58 51.95 -6.71 -11.86 53.56 -5.18 -11.72 52.76 -5.94 3 0 12.73 -999 ? O1 EDO B 124 >VAL^B 21 -11.10 57.25 -7.26 -11.04 59.24 -6.44 -11.07 58.24 -6.85 3 0 10.12 -999 ? O1 EDO B 124 >ALA^B 22 -10.60 56.99 -11.03 -11.71 56.75 -12.05 -11.15 56.87 -11.54 2 0 12.54 -999 ? O1 EDO B 124 >GLY^B 23 -7.84 58.99 -12.71 -7.94 58.25 -13.11 -7.89 58.62 -12.91 1 0 9.48 -999 ? O1 EDO B 124 >PRO^B 25 -2.00 58.53 -18.02 -2.86 60.08 -16.63 -2.43 59.30 -17.32 3 0 10.31 -999 ? O2 EDO B 124 >SER^B 26 -1.61 64.24 -17.01 -1.53 65.09 -14.75 -1.57 64.66 -15.88 2 0 9.16 -999 ? C1 EDO B 125 >ARG^B 27 3.96 65.71 -18.47 3.56 68.28 -16.63 3.76 67.00 -17.55 2 0 11.58 -999 ? C1 EDO B 125 >PRO^B 28 -2.02 61.43 -22.10 -0.03 60.93 -21.17 -1.02 61.18 -21.64 3 0 11.87 -999 ? O2 PEG B 126 >ILE^B 29 3.86 58.27 -23.43 5.32 58.35 -23.26 4.59 58.31 -23.35 3 0 7.18 -999 ? C2 PEG B 126 >ALA^B 30 0.82 55.62 -25.24 1.89 54.87 -26.04 1.35 55.24 -25.64 2 0 5.92 -999 ? C2 PEG B 126 >GLY^B 31 -1.76 52.92 -24.37 -1.97 53.59 -24.25 -1.87 53.26 -24.31 1 0 6.91 -999 ? C3 PEG B 126 >ASP^B 32 -5.79 54.47 -23.19 -5.94 55.44 -25.07 -5.87 54.95 -24.13 2 0 11.80 -999 ? C3 PEG B 126 >ALA^B 33 -3.27 53.90 -18.94 -1.92 54.28 -18.39 -2.59 54.09 -18.67 2 0 8.32 -999 ? O2 PEG B 126 >SER^B 34 -6.11 54.18 -16.40 -8.31 53.39 -15.87 -7.21 53.79 -16.14 2 0 13.24 -999 ? C2 EDO B 124 >PHE^B 35 -3.60 56.50 -13.05 -1.37 57.35 -14.48 -2.49 56.92 -13.77 3 0 7.28 -999 ? C2 EDO B 124 >ARG^B 36 -10.17 52.84 -10.41 -11.23 53.10 -13.33 -10.70 52.97 -11.87 2 0 14.13 -999 ? O1 EDO B 124 >THR^B 37 -6.36 55.52 -6.05 -5.05 57.25 -6.15 -5.71 56.39 -6.10 2 0 4.69 -999 ? O1 EDO B 124 >VAL^B 38 -7.41 54.92 -2.44 -8.61 53.21 -1.77 -8.01 54.07 -2.10 3 0 9.81 -999 ? O1 EDO B 124 >THR^B 39 -6.15 57.47 0.15 -6.22 59.63 0.17 -6.18 58.55 0.16 2 0 8.09 -999 ? O1 EDO B 124 >ALA^B 40 -5.04 55.86 3.46 -3.88 54.80 3.46 -4.46 55.33 3.46 2 0 11.12 -999 ? O1 EDO B 124 >PHE^B 41 -1.73 59.31 6.86 -0.60 60.93 8.76 -1.16 60.12 7.81 3 0 12.86 -999 ? O2 EDO B 125 >GLU^B 42 -4.84 63.10 3.03 -6.17 64.39 2.00 -5.51 63.74 2.51 2 0 9.23 -999 ? O2 EDO B 125 >GLY^B 43 -1.43 64.73 7.62 -1.31 65.01 6.86 -1.37 64.87 7.24 1 0 12.55 -999 ? O2 EDO B 125 >GLY^B 44 0.61 67.88 8.18 -0.15 67.82 7.90 0.23 67.85 8.04 1 0 13.85 -999 ? O2 EDO B 125 >GLY^B 46 -2.16 69.12 3.48 -1.54 68.93 3.96 -1.85 69.02 3.72 1 0 9.85 -999 ? O1 EDO B 125 >VAL^B 48 1.49 64.58 3.59 2.86 63.63 4.99 2.17 64.10 4.29 3 0 9.35 -999 ? O2 EDO B 125 >GLU^B 49 -2.74 61.61 0.34 -3.60 61.93 -1.53 -3.17 61.77 -0.59 2 0 -4.87 -999 ? O2 EDO B 125s >SER^B 50 -0.37 58.24 1.54 1.00 56.43 2.53 0.31 57.33 2.03 2 0 9.43 -999 ? C1 EDO B 124 >GLY^B 51 -2.37 55.43 0.00 -1.58 55.37 -0.28 -1.98 55.40 -0.14 1 0 7.59 -999 ? O1 EDO B 124 >VAL^B 52 -2.53 52.81 -2.76 -2.82 50.67 -2.23 -2.68 51.74 -2.50 3 0 8.70 -999 ? C2 EDO B 124 >TRP^B 53 -2.03 56.15 -8.75 0.65 54.34 -11.06 -0.69 55.25 -9.91 3 0 -4.22 -999 ? C2 EDO B 124s >GLU^B 54 -5.07 50.29 -9.79 -6.20 48.55 -10.09 -5.64 49.42 -9.94 2 0 12.15 -999 ? C2 EDO B 124 >SER^B 55 -2.31 51.65 -13.29 -1.27 52.80 -15.19 -1.79 52.22 -14.24 2 0 9.36 -999 ? O2 PEG B 126 >THR^B 56 -3.37 49.51 -16.24 -5.44 50.02 -16.76 -4.41 49.76 -16.50 2 0 10.83 -999 ? C3 PEG B 126 >SER^B 57 -1.05 49.09 -19.26 -2.38 47.97 -20.95 -1.71 48.53 -20.11 2 0 6.28 -999 ? O4 PEG B 126 >GLY^B 58 0.44 52.11 -20.97 0.96 51.82 -20.37 0.70 51.96 -20.67 1 0 4.51 -999 ? C3 PEG B 126 >SER^B 59 3.03 54.79 -20.60 3.74 54.94 -22.89 3.39 54.87 -21.75 2 0 4.17 -999 ? C2 PEG B 126 >PHE^B 60 1.77 57.40 -17.23 1.75 55.42 -15.27 1.76 56.41 -16.25 3 0 8.53 -999 ? O2 EDO B 124 >GLN^B 61 7.29 62.74 -18.68 8.17 64.12 -20.04 7.73 63.43 -19.36 2 0 13.56 -999 ? C2 PEG B 126 >SER^B 62 5.78 62.05 -14.51 6.16 59.94 -13.32 5.97 61.00 -13.91 2 0 7.18 -999 ? O2 EDO B 124 >ASN^B 63 5.72 66.69 -14.07 6.70 68.56 -13.76 6.21 67.62 -13.91 2 0 10.45 -999 ? C1 EDO B 125 >THR^B 64 6.89 65.75 -9.40 8.01 63.98 -8.88 7.45 64.86 -9.14 2 0 7.68 -999 ? C1 EDO B 125 >THR^B 65 7.62 69.47 -9.24 7.92 71.08 -10.64 7.77 70.28 -9.94 2 0 10.56 -999 ? C1 EDO B 125 >GLY^B 66 6.69 70.61 -5.68 6.96 69.89 -5.76 6.83 70.25 -5.72 1 0 8.25 -999 ? C1 EDO B 125 >TYR^B 67 4.90 65.99 -5.12 3.99 64.76 -7.44 4.44 65.38 -6.28 3 0 -3.57 -999 ? C1 EDO B 125s >ILE^B 68 9.90 64.19 -1.87 11.18 64.24 -1.30 10.54 64.22 -1.59 3 0 10.54 -999 ? C1 EDO B 125 >GLU^B 69 5.26 59.46 -4.72 3.83 59.41 -6.26 4.55 59.44 -5.49 2 0 -2.92 -999 ? O2 EDO B 124s >TYR^B 70 8.28 55.71 -0.18 8.56 53.06 0.60 8.42 54.38 0.21 3 0 11.25 -999 ? O2 EDO B 124 >CYH^B 71 6.71 54.39 -4.07 6.30 55.99 -6.30 6.50 55.19 -5.18 2 0 5.39 -999 ? O2 EDO B 124 >HIS^B 72 7.05 49.23 -1.00 8.21 47.66 -0.22 7.63 48.44 -0.61 3 0 13.54 -999 ? O1 EDO A 124 >ILE^B 73 6.31 47.76 -6.93 5.67 48.52 -8.00 5.99 48.14 -7.47 3 0 11.04 -999 ? O2 EDO B 124 >ILE^B 74 2.10 46.21 -3.15 1.28 47.20 -2.43 1.69 46.70 -2.79 3 0 12.52 -999 ? C2 EDO B 124 >GLU^B 75 -0.17 42.47 -7.47 -2.17 42.28 -6.79 -1.17 42.38 -7.13 2 0 16.27 -999 ? C2 EDO B 124 >GLY^B 76 2.80 43.65 -10.92 3.34 43.82 -10.31 3.07 43.74 -10.61 1 0 12.82 -999 ? C3 PEG B 126 >GLU^B 77 6.00 43.66 -14.33 4.35 42.35 -13.99 5.18 43.01 -14.16 2 0 10.85 -999 ? O4 PEG B 126 >ALA^B 78 6.78 48.53 -14.43 6.13 49.77 -13.82 6.46 49.15 -14.13 2 0 8.57 -999 ? O2 PEG B 126 >ARG^B 79 11.19 48.56 -18.94 8.63 47.63 -20.34 9.91 48.10 -19.64 2 0 -4.39 -999 ? C1 PEG B 126s >LEU^B 80 11.05 54.38 -13.30 9.07 54.65 -12.35 10.06 54.51 -12.83 3 0 10.40 -999 ? O2 EDO B 124 >VAL^B 81 12.90 55.60 -17.37 13.03 54.76 -19.39 12.96 55.18 -18.38 3 0 9.17 -999 ? C1 PEG B 126 >ASP^B 82 16.23 58.63 -15.55 16.12 57.73 -13.62 16.18 58.18 -14.58 2 0 7.08 -999 ? O1 EDO B 123 >PRO^B 83 14.52 63.06 -16.80 15.16 61.27 -18.01 14.84 62.17 -17.41 3 0 10.30 -999 ? O1 EDO B 123 >ASP^B 84 20.02 60.63 -18.97 20.31 59.23 -17.40 20.16 59.93 -18.18 2 0 4.63 -999 ? O1 EDO B 123 >GLY^B 85 17.33 56.99 -20.74 17.59 57.10 -19.99 17.46 57.04 -20.36 1 0 6.90 -999 ? C2 EDO B 123 >THR^B 86 18.42 55.14 -17.57 19.88 55.50 -16.03 19.15 55.32 -16.80 2 0 -2.76 -999 ? O1 EDO B 123s >VAL^B 87 15.94 52.26 -17.18 15.12 51.01 -18.81 15.53 51.63 -18.00 3 0 7.34 -999 ? O2 EDO B 123 >HIS^B 88 15.57 53.23 -12.61 17.12 54.63 -12.48 16.34 53.93 -12.54 3 0 7.16 -999 ? O1 EDO B 123 >ALA^B 89 12.86 47.80 -13.77 13.41 46.50 -14.35 13.14 47.15 -14.06 2 0 11.41 -999 ? O2 EDO B 123 >VAL^B 90 10.54 47.65 -10.75 10.04 49.82 -10.56 10.29 48.73 -10.65 3 0 12.13 -999 ? O1 EDO A 124 >LYS^B 91 8.58 44.72 -9.41 12.21 41.02 -7.65 10.40 42.87 -8.53 2 0 13.69 -999 ? O1 EDO A 124 >ALA^B 92 6.78 43.61 -6.33 5.76 42.38 -6.21 6.27 43.00 -6.27 2 0 16.52 -999 ? O2 EDO B 124 >GLY^B 93 8.78 44.49 -3.21 8.81 45.00 -3.81 8.79 44.74 -3.51 1 0 13.55 -999 ? O1 EDO A 124 >ASP^B 94 11.18 47.39 -6.30 12.32 45.78 -7.12 11.75 46.58 -6.71 2 0 10.22 -999 ? O1 EDO A 124 >ALA^B 95 10.94 50.69 -3.13 11.14 50.75 -1.62 11.04 50.72 -2.37 2 0 9.56 -999 ? O1 EDO A 124 >PHE^B 96 10.95 53.66 -6.99 8.59 53.45 -8.41 9.77 53.56 -7.70 3 0 9.36 -999 ? O2 EDO B 124 >ILE^B 97 12.61 58.33 -3.24 12.76 58.90 -2.00 12.69 58.62 -2.62 3 0 9.82 -999 ? C1 EDO A 128 >MET?B 98 11.03 60.17 -7.16 7.83 59.26 -9.86 9.43 59.71 -8.51 2 0 6.49 -999 ? O2 EDO B 124 >PRO^B 99 14.86 62.43 -7.25 12.79 62.68 -6.39 13.82 62.56 -6.82 3 0 10.99 -999 ? O1 EDO A 128 >GLU^B 100 10.53 69.09 -5.55 11.13 70.44 -7.09 10.83 69.76 -6.32 2 0 11.75 -999 ? C1 EDO B 125 >GLY^B 101 11.02 67.85 -9.89 11.10 67.10 -9.69 11.06 67.48 -9.79 1 0 11.26 -999 ? C1 EDO B 125 >TYR^B 102 11.57 61.77 -11.34 12.14 59.44 -12.79 11.85 60.61 -12.06 3 0 11.19 -999 ? O2 EDO B 124 >THR^B 103 10.26 64.09 -15.02 10.94 66.08 -15.56 10.60 65.08 -15.29 2 0 13.94 -999 ? C1 EDO B 125 >GLY^B 104 11.05 60.46 -16.00 10.29 60.83 -15.82 10.67 60.65 -15.91 1 0 12.52 -999 ? O1 EDO B 123 >ARG^B 105 8.93 56.93 -21.13 11.75 56.76 -22.27 10.34 56.84 -21.70 2 0 8.10 -999 ? C1 PEG B 126 >TRP^B 106 5.92 56.83 -13.86 5.41 54.26 -10.92 5.67 55.55 -12.39 3 0 6.57 -999 ? O2 EDO B 124 >GLU^B 107 7.84 52.79 -20.58 9.53 52.35 -21.72 8.68 52.57 -21.15 2 0 -3.66 -999 ? C1 PEG B 126s >VAL^B 108 3.47 49.56 -17.63 2.18 50.04 -15.94 2.83 49.80 -16.78 3 0 -5.61 -999 ? C3 PEG B 126s >ASP^B 109 4.45 45.35 -19.96 6.21 46.00 -20.89 5.33 45.67 -20.43 2 0 -4.16 -999 ? O4 PEG B 126s >ARG^B 110 -0.05 41.10 -16.85 -2.14 40.61 -14.61 -1.10 40.85 -15.73 2 0 12.48 -999 ? O4 PEG B 126 >HIS^B 111 -2.41 45.44 -12.93 -3.29 45.75 -11.05 -2.85 45.59 -11.99 3 0 12.89 -999 ? C3 PEG B 126 >VAL^B 112 1.05 47.66 -11.52 2.65 49.21 -11.51 1.85 48.43 -11.51 3 0 10.50 -999 ? O2 EDO B 124 >LYS^B 113 0.03 48.55 -7.94 -5.29 45.92 -6.26 -2.63 47.23 -7.10 2 0 13.71 -999 ? C2 EDO B 124 >LYS^B 114 1.96 50.52 -5.38 3.03 56.08 -8.37 2.49 53.30 -6.88 2 0 -2.62 -999 ? O2 EDO B 124s >ILE^B 115 2.37 51.60 -0.68 2.29 51.10 0.64 2.33 51.35 -0.02 3 0 10.23 -999 ? C2 EDO B 124 >TYR^B 116 0.65 57.23 -3.12 -1.98 58.01 -2.52 -0.67 57.62 -2.82 3 0 3.94 -999 ? O1 EDO B 124 >PHE^B 117 4.63 58.62 2.81 4.66 60.10 5.16 4.64 59.36 3.99 3 0 10.47 -999 ? O2 EDO B 125 >VAL^B 118 3.98 62.01 -0.76 2.96 62.67 -2.65 3.47 62.34 -1.70 3 0 -4.64 -999 ? O2 EDO B 125s >THR^B 119 5.45 65.01 1.07 7.18 64.15 1.99 6.32 64.58 1.53 2 0 9.92 -999 ? O2 EDO B 125 >HIS^B 120 2.42 68.23 -1.32 1.17 67.14 -2.59 1.79 67.68 -1.96 3 0 -4.55 -999 ? O1 EDO B 125s >LEU^B 121 8.79 70.89 -1.19 10.32 69.37 -0.78 9.55 70.13 -0.99 3 0 11.32 -999 ? C1 EDO B 125