REMARK SOURCE hebe.pdb HEADER PROTEIN BINDING 12-OCT-09 3K7C COMPND PUTATIVE NTF2-LIKE TRANSPEPTIDASE; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; SOURCE 3 ORGANISM_TAXID: 197; SOURCE 4 GENE: CJ0202C; 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 28 8 HET MSE A 63 8 HET MSE B 28 8 HET MSE B 63 8 HET MSE C 28 8 HET MSE C 63 8 HET MSE D 28 8 HET MSE D 63 8 HET CL A 114 1 HET PEG A 115 7 HET PEG A 116 7 HET PGE A 117 9 HET PEG B 114 7 HET PEG B 115 5 HET PEG B 116 7 HET PGE B 117 8 HET PGE B 118 10 HET PGE B 119 10 HET PEG C 114 5 HET PEG C 115 6 HET PEG C 116 7 HET PEG C 117 6 HET PEG C 118 5 HET PEG C 119 7 HET PEG C 120 7 HET PEG D 114 7 HET PGE D 115 10 HET PGE D 116 10 SITE 1 AC1 3 LYS A 59 ARG A 62 LYS B 59 SITE 1 AC2 4 ASP A 18 SER A 26 SER A 29 HOH A 120 SITE 1 AC3 3 ASN A 91 ASP A 92 LYS D 61 SITE 1 AC4 10 THR A 16 LEU A 19 TYR A 20 VAL A 85 SITE 1 AC5 3 ASN B 14 ASP B 68 HOH B 135 SITE 1 AC6 7 SER A 34 LYS A 37 LYS A 42 ALA B 36 SITE 1 AC7 4 LEU A 111 ASP B 105 ARG B 106 HOH B 140 SITE 1 AC8 9 THR B 16 LEU B 19 TYR B 20 VAL B 85 SITE 1 AC9 4 ASP B 39 THR B 43 SER B 46 HOH B 124 SITE 1 BC1 6 THR B 75 ASN B 77 SER B 80 HOH B 133 SITE 1 BC2 1 SER C 26 SITE 1 BC3 2 ARG C 62 PGE D 115 SITE 1 BC4 10 THR C 16 LEU C 19 TYR C 20 VAL C 85 SITE 1 BC5 4 PHE C 100 VAL C 110 LEU C 111 PEG C 116 SITE 1 BC6 1 PEG C 119 SITE 1 BC7 3 LYS B 82 THR C 75 PEG C 118 SITE 1 BC8 4 THR B 50 ALA B 54 LYS C 25 ASP C 68 SITE 1 BC9 3 SER D 80 ALA D 81 LEU D 111 SITE 1 CC1 9 ASN C 93 PEG C 115 THR D 16 TYR D 20 SITE 1 CC2 3 ASN A 14 LYS A 67 VAL D 66 >SER.A 6 56.49 14.44 -21.34 58.63 14.43 -22.49 57.56 14.44 -21.92 2 0 13.68 -999 ? O2 PEG A 115 >ASN~A 7 56.61 19.11 -19.77 58.26 20.19 -18.97 57.44 19.65 -19.37 2 0 17.25 -999 ? C2 PEG A 115 >PRO~A 8 55.88 18.20 -14.91 54.70 17.57 -16.72 55.29 17.88 -15.82 3 0 13.97 -999 ? C2 PGE A 117 >GLU~A 9 53.69 22.73 -16.40 55.81 22.36 -16.79 54.75 22.55 -16.59 2 0 15.25 -999 ? C2 PGE A 117 >ASP~A 10 52.09 19.12 -21.80 52.85 20.95 -22.54 52.47 20.04 -22.17 2 0 13.35 -999 ? C2 PEG A 115 >LEU~A 11 51.40 14.89 -18.40 51.41 12.72 -18.37 51.41 13.80 -18.39 3 0 9.58 -999 ? C2 PEG A 115 >ALA~A 12 48.13 17.47 -16.51 48.56 18.54 -15.52 48.35 18.01 -16.02 2 0 7.40 -999 ? C2 PGE A 117 >LYS~A 13 46.28 19.34 -19.24 48.19 24.34 -21.63 47.23 21.84 -20.43 2 0 12.44 -999 ? C2 PGE A 117 >ASN~A 14 47.00 15.57 -22.36 48.07 16.70 -23.75 47.53 16.14 -23.05 2 0 -7.31 -999 ? C2 PEG A 115s >PHE~A 15 44.73 13.27 -16.33 43.33 11.86 -14.36 44.03 12.56 -15.34 3 0 5.21 -999 ? O1 PGE A 117 >THR~A 16 42.12 16.72 -17.92 42.16 18.38 -16.54 42.14 17.55 -17.23 2 0 -3.59 -999 ? C2 PGE A 117s >ASP~A 18 41.74 12.20 -21.78 42.83 12.34 -23.57 42.29 12.27 -22.68 2 0 -3.60 -999 ? O1 PEG A 115s >LEU~A 19 39.33 13.78 -17.05 39.52 12.87 -15.11 39.43 13.32 -16.08 3 0 -4.38 -999 ? O1 PGE A 117s >TYR~A 20 36.04 17.26 -18.25 36.13 17.79 -15.50 36.08 17.53 -16.88 3 0 -5.66 -999 ? O3 PGE A 117s >SER.A 21 36.16 13.41 -23.30 38.00 11.76 -23.54 37.08 12.59 -23.42 2 0 7.02 -999 ? O1 PEG A 115 >GLY.A 22 34.24 10.21 -22.33 34.99 10.21 -22.50 34.62 10.21 -22.42 1 0 10.92 -999 ? O1 PEG A 115 >ASP~A 23 37.90 8.31 -24.37 39.27 6.90 -25.03 38.59 7.60 -24.70 2 0 5.99 -999 ? O4 PEG A 115 >THR~A 24 38.04 5.65 -20.26 36.63 4.63 -18.98 37.34 5.14 -19.62 2 0 10.79 -999 ? O4 PEG A 115 >LYS~A 25 40.98 3.84 -21.90 39.35 -1.04 -23.22 40.17 1.40 -22.56 2 0 8.89 -999 ? O4 PEG A 115 >SER~A 26 42.66 7.16 -22.58 42.20 7.89 -24.77 42.43 7.53 -23.68 2 0 -3.46 -999 ? C3 PEG A 115s >VAL~A 27 42.22 8.35 -19.04 40.59 9.31 -17.97 41.41 8.83 -18.51 3 0 7.77 -999 ? C3 PEG A 115 >MET?A 28 43.48 4.99 -17.69 41.74 3.34 -15.34 42.61 4.16 -16.51 2 0 11.10 -999 ? O4 PEG A 115 >SER~A 29 46.72 5.13 -19.71 46.59 6.72 -21.50 46.66 5.92 -20.61 2 0 -3.61 -999 ? C3 PEG A 115s >TYR~A 30 46.89 10.27 -18.80 46.38 11.73 -21.16 46.63 11.00 -19.98 3 0 5.37 -999 ? C2 PEG A 115 >ILE.A 31 45.87 6.17 -13.77 44.66 6.51 -12.92 45.26 6.34 -13.35 3 0 10.63 -999 ? O1 PGE A 117 >ASP.A 32 50.91 5.71 -11.10 52.42 4.55 -10.16 51.66 5.13 -10.63 2 0 16.48 -999 ? O1 PGE A 117 >LEU.A 33 47.57 0.73 -11.55 45.62 1.10 -12.45 46.60 0.91 -12.00 3 0 14.47 -999 ? C4 PEG A 115 >SER.A 34 51.16 0.82 -8.13 53.09 1.77 -9.27 52.13 1.29 -8.70 2 0 -18.17 -999 ? C4 PEG A 115s >ALA.A 36 46.40 -1.01 -6.31 45.49 -0.74 -7.54 45.94 -0.88 -6.92 2 0 18.22 -999 ? O1 PGE A 117 >LYS.A 37 48.33 -4.16 -5.30 53.41 -3.57 -4.79 50.87 -3.87 -5.05 2 0 -23.99 -999 ? C4 PEG A 115s >SER~A 38 45.71 -6.78 -6.30 43.57 -6.54 -5.18 44.64 -6.66 -5.74 2 0 23.80 -999 ? O4 PEG A 115 >ASP~A 39 43.55 -8.85 -10.15 45.30 -9.70 -11.07 44.42 -9.27 -10.61 2 0 21.02 -999 ? O4 PEG A 115 >GLU~A 40 38.70 -7.02 -5.73 37.64 -8.43 -4.50 38.17 -7.72 -5.12 2 0 26.11 -999 ? O1 PGE A 117 >GLU~A 41 42.96 -3.31 -4.14 44.66 -2.76 -3.04 43.81 -3.04 -3.59 2 0 21.59 -999 ? O1 PGE A 117 >LYS~A 42 42.95 -2.57 -10.06 48.58 -4.57 -10.79 45.76 -3.57 -10.43 2 0 -18.30 -999 ? O4 PEG A 115s >THR~A 43 39.42 -3.44 -11.15 38.36 -5.20 -11.65 38.89 -4.32 -11.40 2 0 18.82 -999 ? O4 PEG A 115 >PHE~A 44 37.50 -0.45 -6.04 36.06 1.45 -4.57 36.78 0.50 -5.31 3 0 17.83 -999 ? O1 PGE A 117 >VAL~A 45 40.05 1.65 -9.61 42.08 2.44 -9.34 41.06 2.05 -9.48 3 0 14.43 -999 ? O1 PGE A 117 >SER~A 46 39.12 1.00 -13.21 39.16 -0.01 -15.37 39.14 0.49 -14.29 2 0 13.06 -999 ? O4 PEG A 115 >ASP~A 47 34.71 -0.17 -11.39 34.62 -2.16 -12.15 34.66 -1.16 -11.77 2 0 18.68 -999 ? O4 PEG A 115 >ILE~A 49 38.90 5.47 -13.95 39.67 6.76 -13.98 39.28 6.11 -13.96 3 0 10.11 -999 ? O1 PGE A 117 >THR~A 50 34.83 4.35 -15.83 34.36 2.39 -16.68 34.59 3.37 -16.26 2 0 14.29 -999 ? O4 PEG A 115 >GLN~A 51 30.70 6.30 -11.51 30.90 6.49 -9.38 30.80 6.39 -10.45 2 0 13.40 -999 ? C6 PGE A 117 >VAL~A 52 34.07 9.37 -13.26 35.66 10.20 -12.02 34.87 9.78 -12.64 3 0 8.73 -999 ? O1 PGE A 117 >VAL~A 53 34.61 9.48 -17.02 36.09 8.77 -18.40 35.35 9.13 -17.71 3 0 10.07 -999 ? O1 PGE A 117 >ALA~A 54 30.87 8.84 -17.72 30.05 7.62 -17.30 30.46 8.23 -17.51 2 0 14.20 -999 ? CL CL A 114 >GLU~A 55 29.29 10.48 -12.94 30.03 9.93 -10.98 29.66 10.21 -11.96 2 0 10.67 -999 ? CL CL A 114 >ASN~A 56 33.92 14.14 -16.32 34.70 14.30 -14.34 34.31 14.22 -15.33 2 0 6.31 -999 ? C6 PGE A 117 >ALA~A 57 31.26 13.58 -20.05 31.32 12.30 -20.80 31.29 12.94 -20.42 2 0 12.92 -999 ? CL CL A 114 >ALA~A 58 27.58 14.12 -19.07 26.69 13.23 -18.13 27.13 13.68 -18.60 2 0 9.80 -999 ? CL CL A 114 >LYS~A 59 28.54 17.23 -17.13 30.39 19.59 -12.21 29.46 18.41 -14.67 2 0 -3.05 -999 ? CL CL A 114s >ALA~A 60 30.67 18.76 -19.92 31.86 18.18 -20.63 31.26 18.47 -20.27 2 0 10.42 -999 ? CL CL A 114 >ARG~A 62 23.67 18.73 -16.28 26.09 19.43 -14.34 24.88 19.08 -15.31 2 0 -3.39 -999 ? CL CL A 114s >MET?A 63 27.75 22.93 -19.50 29.40 22.69 -15.78 28.57 22.81 -17.64 2 0 5.34 -999 ? CL CL A 114 >GLY~A 64 28.13 23.39 -23.25 28.65 22.96 -22.85 28.39 23.18 -23.05 1 0 6.56 -999 ? O4 PEG A 116 >GLY~A 65 31.48 21.59 -23.52 31.37 22.23 -23.04 31.43 21.91 -23.28 1 0 9.99 -999 ? O4 PEG A 116 >VAL^A 66 34.95 22.51 -22.36 36.61 21.36 -21.41 35.78 21.93 -21.88 3 0 9.72 -999 ? C4 PGE A 117 >LYS^A 67 36.12 25.99 -23.55 36.04 31.60 -22.58 36.08 28.79 -23.06 2 0 -7.37 -999 ? O1 PEG A 116s >ASP^A 68 40.12 27.38 -22.30 42.18 27.74 -22.76 41.15 27.56 -22.53 2 0 12.54 -999 ? C3 PGE A 117 >ILE^A 69 42.37 22.69 -20.11 42.13 21.27 -19.69 42.25 21.98 -19.90 3 0 7.46 -999 ? C3 PGE A 117 >GLN^A 70 43.73 28.27 -19.13 42.76 30.17 -18.90 43.25 29.22 -19.01 2 0 11.95 -999 ? C3 PGE A 117 >ILE^A 71 48.45 25.33 -15.41 49.27 24.50 -15.62 48.86 24.92 -15.52 3 0 10.16 -999 ? C2 PGE A 117 >GLU^A 72 44.51 29.24 -11.19 42.43 28.99 -10.87 43.47 29.12 -11.03 2 0 9.43 -999 ? C3 PGE A 117 >GLU^A 73 47.89 28.24 -7.58 49.24 29.76 -7.06 48.56 29.00 -7.32 2 0 14.61 -999 ? C3 PGE A 117 >LYS^A 74 52.00 24.58 -9.83 54.65 26.28 -15.39 53.33 25.43 -12.61 2 0 15.50 -999 ? C2 PGE A 117 >THR^A 75 54.68 23.00 -7.73 54.43 23.00 -5.59 54.56 23.00 -6.66 2 0 15.55 -999 ? C2 PGE A 117 >ILE^A 76 56.99 21.33 -11.35 56.58 21.07 -12.69 56.78 21.20 -12.02 3 0 15.49 -999 ? C2 PGE A 117 >ASN~A 77 60.97 19.12 -7.80 60.17 17.47 -6.75 60.57 18.30 -7.27 2 0 19.29 -999 ? C1 PGE A 117 >LYS~A 78 62.40 16.69 -11.27 67.68 14.51 -8.63 65.04 15.60 -9.95 2 0 26.35 -999 ? C1 PGE A 117 >ASP~A 79 60.95 12.56 -9.70 61.50 12.72 -7.66 61.23 12.64 -8.68 2 0 20.77 -999 ? C1 PGE A 117 >SER^A 80 56.94 15.11 -8.65 57.49 15.71 -6.37 57.21 15.41 -7.51 2 0 16.90 -999 ? C1 PGE A 117 >ALA^A 81 54.27 17.70 -9.37 54.09 17.63 -10.90 54.18 17.67 -10.13 2 0 12.49 -999 ? C1 PGE A 117 >LYS^A 82 51.10 19.18 -7.89 48.83 21.58 -2.47 49.96 20.38 -5.18 2 0 12.96 -999 ? C1 PGE A 117 >ILE^A 83 49.57 20.59 -11.89 50.34 20.81 -13.18 49.96 20.70 -12.54 3 0 8.71 -999 ? C2 PGE A 117 >ARG^A 84 43.87 25.60 -8.25 42.46 23.95 -6.03 43.16 24.78 -7.14 2 0 8.24 -999 ? C5 PGE A 117 >VAL^A 85 44.21 22.55 -13.48 44.53 20.92 -14.95 44.37 21.73 -14.22 3 0 -4.60 -999 ? C2 PGE A 117s >LEU^A 86 41.57 26.55 -14.36 40.12 28.05 -13.84 40.85 27.30 -14.10 3 0 7.30 -999 ? C3 PGE A 117 >VAL^A 87 38.68 23.78 -16.73 37.89 21.78 -17.12 38.28 22.78 -16.92 3 0 4.83 -999 ? C4 PGE A 117 >LEU^A 88 37.27 27.83 -18.97 39.13 28.90 -18.54 38.20 28.36 -18.75 3 0 9.97 -999 ? C4 PGE A 117 >PHE^A 89 32.67 23.69 -18.14 33.56 21.45 -16.80 33.12 22.57 -17.47 3 0 7.54 -999 ? C4 PGE A 117 >ASN~A 90 31.01 26.57 -24.00 32.72 26.07 -25.21 31.87 26.32 -24.60 2 0 8.06 -999 ? O1 PEG A 116 >ASN~A 91 27.53 27.30 -19.53 28.32 26.39 -17.77 27.93 26.85 -18.65 2 0 -5.60 -999 ? O4 PEG A 116s >ASP~A 92 30.38 32.01 -18.60 31.16 33.17 -20.08 30.77 32.59 -19.34 2 0 -4.21 -999 ? O1 PEG A 116s >ASN~A 93 30.46 27.46 -14.91 28.51 28.20 -14.48 29.48 27.83 -14.69 2 0 4.69 -999 ? C5 PGE B 117 >ASN^A 94 36.06 28.32 -14.34 36.00 29.85 -15.80 36.03 29.08 -15.07 2 0 8.53 -999 ? C5 PGE B 117 >GLN^A 95 33.96 23.15 -12.37 33.27 21.16 -12.21 33.62 22.15 -12.29 2 0 -4.28 -999 ? C5 PGE A 117s >SER^A 96 39.57 23.69 -10.75 40.38 25.23 -9.03 39.97 24.46 -9.89 2 0 6.28 -999 ? C4 PGE A 117 >SER^A 97 41.31 20.94 -8.77 40.45 19.11 -10.04 40.88 20.02 -9.40 2 0 -3.00 -999 ? O2 PGE A 117s >ASN^A 98 45.42 19.49 -6.77 45.72 21.45 -6.00 45.57 20.47 -6.38 2 0 8.69 -999 ? C1 PGE A 117 >VAL^A 99 46.38 16.78 -10.32 46.14 16.43 -12.48 46.26 16.61 -11.40 3 0 -4.66 -999 ? C1 PGE A 117s >PHE^A 100 48.56 15.28 -6.06 47.58 17.07 -4.12 48.07 16.18 -5.09 3 0 9.61 -999 ? C1 PGE A 117 >LEU^A 101 52.27 14.08 -12.07 51.05 15.33 -13.39 51.66 14.71 -12.73 3 0 10.23 -999 ? C1 PGE A 117 >ALA^A 102 55.26 11.49 -10.31 55.22 10.49 -9.14 55.24 10.99 -9.72 2 0 15.31 -999 ? C1 PGE A 117 >LYS^A 103 58.10 10.41 -12.60 62.42 12.88 -16.56 60.26 11.64 -14.58 2 0 18.54 -999 ? O2 PEG A 115 >LYS~A 104 59.13 7.01 -11.27 54.18 5.14 -7.63 56.65 6.08 -9.45 2 0 17.79 -999 ? C1 PGE A 117 >ASP~A 105 60.65 4.55 -15.02 62.20 3.19 -15.55 61.42 3.87 -15.29 2 0 19.11 -999 ? O2 PEG A 115 >TRP^A 108 57.05 13.95 -16.76 57.48 15.23 -13.07 57.27 14.59 -14.91 3 0 15.97 -999 ? O2 PEG A 115 >LEU^A 109 52.23 8.03 -14.19 52.69 6.43 -15.59 52.46 7.23 -14.89 3 0 11.88 -999 ? O2 PEG A 115 >VAL^A 110 49.03 10.81 -12.67 47.20 11.80 -13.36 48.11 11.30 -13.02 3 0 8.58 -999 ? C1 PGE A 117 >LEU~A 111 49.69 10.10 -7.90 51.88 9.70 -7.76 50.78 9.90 -7.83 3 0 -12.31 -999 ? C1 PGE A 117s >LEU~A 112 45.10 6.93 -7.36 44.18 5.65 -8.83 44.64 6.29 -8.10 3 0 11.52 -999 ? O1 PGE A 117 >LYS~A 113 44.63 10.89 -4.70 42.51 16.55 -6.45 43.57 13.72 -5.57 2 0 5.86 -999 ? C1 PGE A 117 >SER~B 6 24.22 47.15 -0.80 24.41 49.15 0.51 24.31 48.15 -0.15 2 0 14.42 -999 ? O4 PEG B 114 >ASN~B 7 28.72 47.84 -2.76 29.89 46.41 -1.69 29.30 47.13 -2.23 2 0 11.08 -999 ? O4 PEG B 114 >PRO~B 8 27.80 46.29 -7.32 27.25 45.35 -5.39 27.52 45.82 -6.35 3 0 10.78 -999 ? C5 PGE B 119 >GLU~B 9 32.52 43.85 -5.68 32.67 45.90 -6.05 32.60 44.87 -5.87 2 0 11.92 -999 ? C4 PGE B 119 >ASP~B 10 28.79 43.12 -0.08 30.54 44.08 0.64 29.67 43.60 0.28 2 0 8.07 -999 ? O4 PEG B 114 >LEU~B 11 24.74 42.17 -3.44 23.37 43.60 -2.60 24.06 42.88 -3.02 3 0 10.90 -999 ? O4 PEG B 114 >ALA~B 12 27.20 38.76 -5.13 28.21 39.13 -6.27 27.70 38.94 -5.70 2 0 7.19 -999 ? C2 PGE B 117 >LYS~B 13 29.27 37.09 -2.34 34.89 39.74 -0.74 32.08 38.41 -1.54 2 0 5.79 -999 ? C3 PEG B 114 >ASN~B 14 25.75 38.01 0.91 27.13 39.31 1.91 26.44 38.66 1.41 2 0 -4.62 -999 ? O4 PEG B 114s >PHE~B 15 22.91 35.50 -4.85 21.45 34.01 -6.69 22.18 34.76 -5.77 3 0 5.31 -999 ? C1 PGE B 117 >THR~B 16 26.55 32.89 -3.43 28.17 32.81 -4.82 27.36 32.85 -4.13 2 0 -3.42 -999 ? C2 PGE B 117s >ASP~B 18 22.15 32.80 0.74 22.36 34.25 2.28 22.25 33.52 1.51 2 0 8.42 -999 ? O4 PEG B 114 >LEU~B 19 23.34 30.17 -3.83 22.53 30.04 -5.85 22.94 30.11 -4.84 3 0 -4.91 -999 ? C1 PGE B 117s >TYR~B 20 27.17 26.98 -3.09 27.66 26.67 -5.83 27.42 26.83 -4.46 3 0 -5.22 -999 ? C4 PGE B 117s >SER~B 21 24.10 26.89 2.26 23.20 28.94 3.08 23.65 27.92 2.67 2 0 9.30 -999 ? O1 PEG B 114 >GLY~B 22 20.49 25.80 1.30 20.61 26.53 1.50 20.55 26.17 1.40 1 0 12.55 -999 ? C1 PGE B 117 >ASP~B 23 19.33 30.03 3.25 17.98 31.40 4.19 18.65 30.72 3.72 2 0 13.54 -999 ? O4 PEG B 114 >THR~B 24 16.20 29.30 -0.55 15.01 27.84 -1.63 15.61 28.57 -1.09 2 0 9.66 -999 ? C6 PGE B 118 >LYS~B 25 14.33 32.00 1.35 11.64 34.15 6.51 12.98 33.07 3.93 2 0 12.49 -999 ? C6 PGE B 118 >SER~B 26 17.43 34.31 1.54 18.50 34.26 3.67 17.97 34.28 2.61 2 0 12.22 -999 ? O4 PEG B 114 >VAL~B 27 18.36 33.49 -2.08 19.16 31.78 -3.20 18.76 32.64 -2.64 3 0 9.16 -999 ? C1 PGE B 117 >MET?B 28 14.85 34.61 -3.23 13.25 32.51 -5.27 14.05 33.56 -4.25 2 0 7.15 -999 ? C6 PGE B 118 >SER~B 29 15.27 37.87 -1.34 16.89 37.89 0.44 16.08 37.88 -0.45 2 0 13.47 -999 ? C6 PGE B 118 >TYR~B 30 20.28 38.26 -2.57 21.87 37.78 -0.29 21.07 38.02 -1.43 3 0 10.23 -999 ? C1 PGE B 117 >ILE~B 31 15.96 36.80 -7.29 16.11 35.56 -7.90 16.03 36.18 -7.60 3 0 10.82 -999 ? O1 PGE B 117 >ASP~B 32 15.50 41.47 -10.67 14.20 42.82 -11.77 14.85 42.15 -11.22 2 0 9.67 -999 ? C1 PEG B 115 >LEU~B 33 10.68 38.22 -8.82 10.14 36.12 -8.96 10.41 37.17 -8.89 3 0 7.46 -999 ? O3 PGE B 118 >SER~B 34 9.75 42.27 -11.30 11.38 43.99 -12.06 10.57 43.13 -11.68 2 0 7.24 -999 ? C1 PEG B 115 >ALA~B 36 7.70 37.81 -13.87 8.15 36.70 -12.94 7.92 37.26 -13.41 2 0 -6.21 -999 ? C1 PEG B 115s >LYS~B 37 4.13 39.20 -14.03 6.95 42.26 -17.77 5.54 40.73 -15.90 2 0 -6.77 -999 ? O1 PEG B 115s >SER~B 38 1.72 36.47 -12.92 2.08 34.76 -14.52 1.89 35.61 -13.72 2 0 7.54 -999 ? O1 PEG B 115 >ASP~B 39 0.44 33.81 -9.04 -0.10 35.50 -7.82 0.17 34.65 -8.43 2 0 -4.26 -999 ? C3 PGE B 118s >GLU~B 40 2.15 30.17 -14.77 0.96 29.95 -16.51 1.55 30.06 -15.64 2 0 10.28 -999 ? C1 PGE B 118 >GLU~B 41 5.20 34.16 -15.66 5.11 36.02 -16.63 5.16 35.09 -16.15 2 0 7.53 -999 ? O1 PEG B 115 >LYS~B 42 6.64 33.72 -9.90 3.65 38.50 -7.61 5.15 36.11 -8.75 2 0 -3.39 -999 ? O2 PEG B 115s >THR~B 43 5.89 30.12 -8.84 4.13 29.02 -8.27 5.01 29.57 -8.55 2 0 -4.02 -999 ? O2 PGE B 118s >PHE~B 44 8.36 28.40 -14.35 10.02 27.28 -16.31 9.19 27.84 -15.33 3 0 11.13 -999 ? C5 PGE B 118 >VAL~B 45 10.69 30.90 -11.07 11.33 33.07 -11.33 11.01 31.99 -11.20 3 0 7.57 -999 ? C5 PGE B 118 >SER~B 46 10.63 30.07 -7.35 9.71 30.35 -5.14 10.17 30.21 -6.24 2 0 -3.55 -999 ? C6 PGE B 118s >ASP~B 47 9.30 25.66 -8.88 9.11 23.52 -8.67 9.21 24.59 -8.78 2 0 7.98 -999 ? O4 PGE B 118 >LYS~B 48 13.44 26.29 -10.33 13.48 25.46 -16.44 13.46 25.88 -13.39 2 0 12.93 -999 ? O4 PEG A 116 >ILE~B 49 15.09 29.83 -7.35 15.23 31.12 -7.27 15.16 30.48 -7.31 3 0 9.34 -999 ? C6 PGE B 118 >THR~B 50 14.40 25.92 -5.01 12.51 25.75 -3.89 13.45 25.83 -4.45 2 0 -7.68 -999 ? O4 PGE B 118s >GLN~B 51 13.71 22.11 -8.39 12.77 22.03 -10.31 13.24 22.07 -9.35 2 0 11.68 -999 ? O4 PGE B 118 >VAL~B 52 19.04 24.97 -7.80 19.79 26.49 -9.17 19.42 25.73 -8.49 3 0 8.41 -999 ? O1 PGE B 117 >VAL~B 53 19.58 25.85 -4.13 18.99 27.40 -2.78 19.29 26.62 -3.45 3 0 9.75 -999 ? O1 PGE B 117 >ALA~B 54 18.97 22.21 -3.04 17.67 21.47 -3.15 18.32 21.84 -3.09 2 0 -12.91 -999 ? CL CL A 114s >GLU~B 55 22.33 20.15 -7.94 21.75 19.72 -9.95 22.04 19.93 -8.95 2 0 5.98 -999 ? CL CL A 114 >ASN~B 56 23.96 24.80 -4.77 24.11 25.51 -6.76 24.03 25.15 -5.77 2 0 6.52 -999 ? O1 PGE B 117 >ALA~B 57 23.64 22.63 -0.99 22.37 22.85 -0.18 23.01 22.74 -0.58 2 0 12.60 -999 ? CL CL A 114 >ALA~B 58 23.95 18.89 -1.57 22.92 18.01 -2.26 23.43 18.45 -1.91 2 0 10.48 -999 ? CL CL A 114 >LYS~B 59 27.00 19.58 -3.79 29.03 21.71 -9.07 28.01 20.64 -6.43 2 0 -3.10 -999 ? CL CL A 114s >ALA~B 60 28.64 21.77 -1.09 28.10 23.09 -0.54 28.37 22.43 -0.82 2 0 10.06 -999 ? C4 PGE B 117 >ARG~B 62 28.79 14.52 -4.00 28.68 16.96 -5.86 28.74 15.74 -4.93 2 0 6.55 -999 ? CL CL A 114 >MET?B 63 32.74 18.75 -1.27 32.52 20.17 -4.97 32.63 19.46 -3.12 2 0 6.57 -999 ? C6 PGE A 117 >GLY~B 64 33.23 19.26 2.52 32.78 19.77 2.11 33.01 19.51 2.31 1 0 12.11 -999 ? O1 PEG B 114 >GLY~B 65 31.53 22.69 2.65 32.17 22.54 2.17 31.85 22.61 2.41 1 0 8.68 -999 ? O1 PEG B 114 >VAL^B 66 32.58 26.15 1.55 31.38 27.76 0.69 31.98 26.95 1.12 3 0 5.31 -999 ? O1 PEG B 114 >LYS^B 67 36.06 27.22 2.60 41.58 25.64 0.97 38.82 26.43 1.78 2 0 11.33 -999 ? C1 PEG B 114 >ASP^B 68 37.32 31.20 1.10 37.50 33.30 1.34 37.41 32.25 1.22 2 0 -4.73 -999 ? C2 PEG B 114s >ILE^B 69 32.61 33.21 -1.10 31.17 33.05 -1.33 31.89 33.13 -1.21 3 0 3.95 -999 ? C4 PEG B 114 >GLN^B 70 38.20 34.37 -2.44 40.12 33.48 -2.70 39.16 33.93 -2.57 2 0 9.14 -999 ? C3 PEG B 114 >ILE^B 71 35.10 39.18 -6.25 33.99 40.19 -6.48 34.54 39.69 -6.36 3 0 9.92 -999 ? C3 PEG B 114 >GLU^B 72 38.51 34.58 -9.39 38.49 32.73 -10.49 38.50 33.65 -9.94 2 0 9.32 -999 ? C4 PGE B 117 >GLU^B 73 37.19 37.62 -13.73 36.69 36.59 -15.48 36.94 37.10 -14.60 2 0 11.78 -999 ? C3 PGE B 117 >LYS^B 74 34.30 42.65 -11.98 36.37 44.56 -6.32 35.34 43.60 -9.15 2 0 13.14 -999 ? C1 PGE B 119 >THR^B 75 32.55 44.51 -14.77 32.75 43.88 -16.81 32.65 44.19 -15.79 2 0 -4.86 -999 ? C4 PGE B 119s >ILE^B 76 30.84 47.29 -11.56 30.55 46.91 -10.15 30.69 47.10 -10.85 3 0 6.73 -999 ? C4 PGE B 119 >ASN~B 77 28.70 50.94 -15.48 26.99 49.97 -16.32 27.85 50.46 -15.90 2 0 -3.62 -999 ? O2 PGE B 119s >ASP~B 79 22.32 51.19 -13.78 22.71 51.47 -15.81 22.52 51.33 -14.80 2 0 7.89 -999 ? C4 PGE B 119 >SER^B 80 24.73 47.01 -14.07 25.33 46.79 -16.45 25.03 46.90 -15.26 2 0 -3.43 -999 ? C5 PGE B 119s >ALA^B 81 27.24 44.43 -12.94 27.37 44.56 -11.41 27.31 44.49 -12.17 2 0 5.65 -999 ? C5 PGE B 119 >LYS^B 82 28.79 41.12 -13.90 31.21 39.09 -19.21 30.00 40.10 -16.56 2 0 -6.14 -999 ? C6 PGE B 119s >ILE^B 83 30.42 40.01 -9.82 30.63 40.90 -8.66 30.52 40.45 -9.24 3 0 8.79 -999 ? C2 PGE B 117 >ARG^B 84 35.36 33.96 -13.13 33.61 32.68 -15.37 34.48 33.32 -14.25 2 0 8.00 -999 ? C5 PGE B 117 >VAL^B 85 32.39 34.69 -7.90 30.90 35.25 -6.38 31.65 34.97 -7.14 3 0 -4.62 -999 ? C3 PGE B 117s >LEU^B 86 36.26 32.06 -7.06 37.88 30.70 -7.42 37.07 31.38 -7.24 3 0 7.28 -999 ? C4 PGE B 117 >VAL^B 87 33.65 29.32 -4.33 31.61 28.77 -3.84 32.63 29.04 -4.09 3 0 -4.75 -999 ? C4 PGE B 117s >LEU^B 88 37.75 28.12 -2.18 38.74 30.01 -2.76 38.25 29.07 -2.47 3 0 8.62 -999 ? C2 PEG B 114 >PHE^B 89 33.47 23.45 -2.77 31.17 24.30 -4.17 32.32 23.88 -3.47 3 0 7.55 -999 ? C4 PGE B 117 >ASN~B 90 36.47 22.06 3.07 36.20 23.87 4.14 36.33 22.96 3.61 2 0 8.37 -999 ? O1 PEG B 114 >ASN~B 91 37.19 18.36 -1.22 36.12 19.08 -2.90 36.66 18.72 -2.06 2 0 7.26 -999 ? C6 PGE A 117 >ASP~B 92 41.86 21.12 -2.64 42.94 21.24 -0.90 42.40 21.18 -1.77 2 0 11.55 -999 ? C5 PGE A 117 >ASN~B 93 36.98 21.03 -5.96 37.58 19.09 -6.52 37.28 20.06 -6.24 2 0 -3.86 -999 ? C6 PGE A 117s >ASN^B 94 38.02 26.56 -6.76 39.55 26.59 -5.33 38.79 26.57 -6.04 2 0 8.98 -999 ? C5 PGE A 117 >GLN^B 95 32.94 24.42 -8.61 31.04 23.49 -8.68 31.99 23.95 -8.64 2 0 -4.76 -999 ? C5 PGE B 117s >SER^B 96 33.23 29.93 -10.43 34.94 30.55 -12.11 34.09 30.24 -11.27 2 0 -5.96 -999 ? C5 PGE B 117s >SER^B 97 30.33 31.47 -12.36 28.58 30.75 -10.82 29.46 31.11 -11.59 2 0 -2.81 -999 ? O2 PGE B 117s >ASN^B 98 28.97 35.51 -14.54 30.86 35.85 -15.49 29.92 35.68 -15.02 2 0 8.28 -999 ? C2 PEG A 116 >VAL^B 99 26.52 36.74 -10.96 26.19 36.74 -8.82 26.36 36.74 -9.89 3 0 5.02 -999 ? C2 PGE B 117 >PHE^B 100 24.90 38.56 -15.30 26.50 37.40 -17.28 25.70 37.98 -16.29 3 0 5.04 -999 ? O4 PGE B 119 >LEU^B 101 23.81 42.83 -9.79 24.98 41.77 -8.29 24.40 42.30 -9.04 3 0 8.30 -999 ? O4 PGE B 119 >ALA^B 102 21.20 45.49 -12.04 20.08 45.33 -13.07 20.64 45.41 -12.56 2 0 7.51 -999 ? O4 PGE B 119 >LYS^B 103 20.31 48.56 -9.95 22.28 52.14 -6.01 21.30 50.35 -7.98 2 0 10.94 -999 ? C1 PEG B 116 >LYS^B 104 16.48 48.98 -9.94 15.20 44.76 -14.53 15.84 46.87 -12.23 2 0 11.17 -999 ? O4 PGE B 119 >ASP~B 105 13.79 50.65 -6.46 11.70 50.57 -6.86 12.74 50.61 -6.66 2 0 -3.55 -999 ? O1 PEG B 116s >ARG~B 106 15.22 54.78 -5.03 15.33 57.23 -3.08 15.28 56.00 -4.05 2 0 -4.98 -999 ? O2 PEG B 116s >LYS^B 107 18.97 48.88 -4.85 13.72 47.92 -3.57 16.34 48.40 -4.21 2 0 7.66 -999 ? O1 PEG B 116 >TRP^B 108 23.78 48.29 -6.02 25.04 48.24 -9.74 24.41 48.27 -7.88 3 0 10.48 -999 ? C5 PGE B 119 >LEU^B 109 17.89 43.19 -7.98 16.16 44.01 -6.83 17.03 43.60 -7.40 3 0 12.02 -999 ? O1 PEG B 116 >VAL^B 110 20.63 39.67 -8.82 21.63 38.01 -7.87 21.13 38.84 -8.35 3 0 8.47 -999 ? C1 PGE B 117 >LEU~B 111 19.82 39.65 -13.58 19.65 41.73 -14.12 19.74 40.69 -13.85 3 0 7.35 -999 ? O4 PGE B 119 >LEU~B 112 16.54 35.17 -13.37 15.60 34.13 -11.71 16.07 34.65 -12.54 3 0 10.64 -999 ? O1 PGE B 117 >LYS~B 113 20.04 34.76 -16.51 22.44 39.38 -18.44 21.24 37.07 -17.48 2 0 5.11 -999 ? O4 PGE B 119 >SER~C 6 46.68 46.37 3.07 45.06 45.26 1.65 45.87 45.81 2.36 2 0 15.82 -999 ? C3 PEG B 114 >ASN~C 7 51.36 45.63 4.10 52.06 47.25 2.93 51.71 46.44 3.51 2 0 12.83 -999 ? C3 PEG C 114 >PRO~C 8 51.68 46.14 8.91 50.74 47.54 7.42 51.21 46.84 8.17 3 0 10.79 -999 ? C2 PEG C 118 >GLU~C 9 55.93 48.78 6.80 55.79 46.71 6.77 55.86 47.75 6.78 2 0 11.83 -999 ? C1 PEG C 119 >ASP~C 10 51.13 50.51 2.58 52.57 50.03 1.11 51.85 50.27 1.85 2 0 9.77 -999 ? C3 PEG C 114 >LEU~C 11 48.06 50.99 6.94 45.92 50.93 7.20 46.99 50.96 7.07 3 0 10.72 -999 ? C1 PEG C 117 >ALA~C 12 51.00 53.91 8.51 52.20 53.35 9.24 51.60 53.63 8.87 2 0 7.69 -999 ? C4 PEG C 116 >LYS~C 13 52.39 56.08 5.72 57.14 54.15 2.24 54.77 55.12 3.98 2 0 6.00 -999 ? C3 PEG C 114 >ASN~C 14 48.12 55.72 3.44 48.94 54.77 1.72 48.53 55.24 2.58 2 0 7.84 -999 ? C3 PEG C 114 >PHE~C 15 47.03 57.32 9.92 45.94 58.29 12.27 46.48 57.80 11.09 3 0 5.29 -999 ? C1 PEG C 117 >THR~C 16 50.35 60.08 8.16 52.29 59.73 9.02 51.32 59.91 8.59 2 0 -3.45 -999 ? O2 PEG C 116s >LYS~C 17 50.07 61.64 4.71 51.40 60.73 -1.40 50.73 61.19 1.66 2 0 4.22 -999 ? O2 PEG C 114 >ASP~C 18 45.21 61.17 5.39 44.73 60.42 3.49 44.97 60.79 4.44 2 0 8.96 -999 ? O1 PEG C 120 >LEU~C 19 47.95 62.84 9.90 47.24 62.13 11.83 47.59 62.49 10.86 3 0 -4.80 -999 ? C3 PEG C 116s >TYR~C 20 51.08 66.29 7.95 52.59 66.07 10.28 51.83 66.18 9.11 3 0 -5.04 -999 ? O1 PEG C 116s >SER~C 21 46.10 66.85 4.24 44.13 65.39 4.49 45.12 66.12 4.36 2 0 9.50 -999 ? O1 PEG C 120 >GLY~C 22 43.56 68.89 6.26 43.37 68.16 6.06 43.47 68.52 6.16 1 0 11.35 -999 ? O4 PEG C 120 >ASP~C 23 40.33 65.77 4.76 38.33 65.04 4.58 39.33 65.40 4.67 2 0 4.94 -999 ? O1 PEG C 120 >THR~C 24 39.26 64.79 9.31 38.78 65.59 11.27 39.02 65.19 10.29 2 0 9.57 -999 ? C4 PEG C 120 >SER~C 26 39.88 60.83 5.73 40.27 62.11 3.68 40.08 61.47 4.70 2 0 -4.63 -999 ? O1 PEG C 120s >VAL~C 27 41.89 60.33 8.96 43.26 61.54 10.15 42.58 60.94 9.55 3 0 7.96 -999 ? C4 PEG C 117 >MET?C 28 38.91 58.98 10.91 38.28 60.52 13.78 38.59 59.75 12.35 2 0 8.67 -999 ? C3 PEG C 117 >SER~C 29 38.24 56.30 8.31 39.23 56.94 6.26 38.74 56.62 7.29 2 0 6.05 -999 ? O1 PEG C 120 >TYR~C 30 43.42 55.68 7.92 44.46 56.55 5.49 43.94 56.11 6.71 3 0 10.07 -999 ? O1 PEG C 120 >ILE~C 31 40.91 55.87 13.84 41.40 56.94 14.55 41.16 56.40 14.19 3 0 6.83 -999 ? C3 PEG C 117 >ASP~C 32 40.26 50.37 15.50 39.02 48.81 16.28 39.64 49.59 15.89 2 0 11.57 -999 ? O1 PEG C 117 >LEU~C 33 35.94 54.35 16.99 36.64 56.41 16.87 36.29 55.38 16.93 3 0 11.20 -999 ? C3 PEG C 117 >SER~C 34 35.28 49.77 18.61 35.80 48.20 16.87 35.54 48.99 17.74 2 0 14.60 -999 ? O1 PEG C 117 >ALA~C 36 34.13 53.84 22.16 33.85 54.78 21.06 33.99 54.31 21.61 2 0 14.40 -999 ? C3 PEG C 117 >SER~C 38 29.06 55.78 22.87 29.24 57.79 24.17 29.15 56.79 23.52 2 0 19.00 -999 ? C3 PEG C 117 >ASP~C 39 27.23 58.90 19.66 26.41 57.53 18.33 26.82 58.22 18.99 2 0 17.20 -999 ? C1 PEG C 120 >GLU~C 41 34.10 57.45 24.65 33.82 55.70 25.87 33.96 56.58 25.26 2 0 16.32 -999 ? C3 PEG C 117 >LYS~C 42 33.34 59.17 19.57 31.43 53.78 17.25 32.39 56.47 18.41 2 0 15.76 -999 ? C1 PEG C 120 >THR~C 43 32.44 62.85 19.05 30.77 64.22 19.03 31.61 63.53 19.04 2 0 15.42 -999 ? C4 PEG C 120 >PHE~C 44 36.36 63.41 23.91 38.89 63.60 25.25 37.63 63.51 24.58 3 0 12.48 -999 ? C3 PEG C 117 >VAL~C 45 37.60 61.49 19.86 38.14 59.38 19.40 37.87 60.44 19.63 3 0 9.17 -999 ? C3 PEG C 117 >SER~C 46 36.61 63.02 16.53 35.31 63.23 14.54 35.96 63.12 15.53 2 0 11.07 -999 ? C4 PEG C 120 >ASP~C 47 36.08 67.45 18.61 34.11 67.69 17.93 35.10 67.57 18.27 2 0 14.21 -999 ? C4 PEG C 117 >ILE~C 49 40.84 63.15 15.11 42.05 62.27 14.90 41.44 62.71 15.00 3 0 5.63 -999 ? C4 PEG C 117 >THR~C 50 40.10 67.61 13.95 38.10 68.22 13.37 39.10 67.91 13.66 2 0 11.31 -999 ? O4 PEG C 120 >VAL~C 52 45.26 67.64 15.38 46.20 65.82 16.08 45.73 66.73 15.73 3 0 5.39 -999 ? C4 PEG C 117 >VAL~C 53 44.59 67.74 11.61 43.38 66.75 10.09 43.98 67.25 10.85 3 0 8.41 -999 ? C4 PEG C 117 >ALA~C 54 44.07 71.53 11.69 43.00 72.24 12.51 43.54 71.89 12.10 2 0 12.02 -999 ? C4 PEG C 117 >GLU~C 55 48.40 72.03 16.05 48.48 70.96 17.90 48.44 71.49 16.97 2 0 9.14 -999 ? C2 PEG C 115 >ASN~C 56 49.06 68.25 11.07 49.49 67.02 12.73 49.28 67.64 11.90 2 0 6.04 -999 ? C1 PEG C 116 >ALA~C 57 47.95 71.31 8.11 46.46 71.37 7.72 47.20 71.34 7.92 2 0 12.08 -999 ? O1 PEG C 115 >ALA~C 58 48.91 74.85 9.42 48.31 75.52 10.66 48.61 75.19 10.04 2 0 8.32 -999 ? O1 PEG C 115 >LYS~C 59 52.38 73.52 10.43 53.37 69.13 14.26 52.88 71.33 12.35 2 0 5.93 -999 ? O1 PEG C 116 >ALA~C 60 53.04 71.83 7.07 52.15 70.80 6.41 52.60 71.31 6.74 2 0 9.38 -999 ? O1 PEG C 115 >LYS~C 61 52.20 75.04 5.21 48.63 79.06 2.38 50.42 77.05 3.79 2 0 13.50 -999 ? O1 PEG C 115 >ARG~C 62 53.44 78.66 11.06 52.06 76.33 12.62 52.75 77.49 11.84 2 0 -4.24 -999 ? O1 PEG C 115s >MET?C 63 57.24 74.68 6.90 57.35 72.14 10.23 57.29 73.41 8.57 2 0 4.58 -999 ? C3 PEG C 115 >GLY~C 64 56.96 74.85 3.09 56.53 74.31 3.46 56.74 74.58 3.28 1 0 10.07 -999 ? O1 PEG C 115 >GLY~C 65 54.93 71.62 2.56 55.60 71.63 3.05 55.27 71.62 2.81 1 0 8.16 -999 ? O1 PEG C 114 >VAL^C 66 55.76 67.90 3.04 54.70 66.12 3.93 55.23 67.01 3.49 3 0 4.86 -999 ? O1 PEG C 114 >LYS^C 67 58.90 66.77 1.13 64.65 68.25 2.27 61.77 67.51 1.70 2 0 10.93 -999 ? C1 PEG C 114 >ASP^C 68 60.15 62.57 1.70 60.21 60.54 1.04 60.18 61.55 1.37 2 0 -4.92 -999 ? O2 PEG C 114s >ILE^C 69 55.81 60.28 4.37 54.48 60.39 4.79 55.15 60.34 4.58 3 0 4.39 -999 ? C3 PEG C 114 >GLN^C 70 61.53 58.36 4.24 63.46 59.29 4.38 62.50 58.83 4.31 2 0 9.34 -999 ? C3 PEG C 114 >ILE^C 71 58.96 53.37 7.91 57.94 52.34 8.14 58.45 52.86 8.03 3 0 10.22 -999 ? O2 PEG C 116 >GLU^C 72 63.04 57.33 11.06 63.48 58.79 12.48 63.26 58.06 11.77 2 0 9.67 -999 ? C2 PEG C 116 >GLU^C 73 62.48 53.54 14.87 62.37 54.19 16.87 62.43 53.86 15.87 2 0 -11.82 -999 ? C1 PEG C 118s >LYS^C 74 59.13 48.99 12.72 59.94 48.00 6.48 59.53 48.49 9.60 2 0 12.79 -999 ? C1 PEG C 119 >THR^C 75 57.94 46.50 15.31 58.56 46.50 17.35 58.25 46.50 16.33 2 0 -4.52 -999 ? C1 PEG C 119s >ILE^C 76 55.43 44.55 12.02 54.93 45.16 10.78 55.18 44.86 11.40 3 0 7.09 -999 ? C1 PEG C 119 >ASN~C 77 54.09 40.09 15.35 52.54 40.59 16.69 53.32 40.34 16.02 2 0 4.09 -999 ? O1 PEG C 119 >ASP~C 79 47.36 40.17 14.98 48.01 39.72 16.95 47.68 39.95 15.97 2 0 7.36 -999 ? C3 PEG C 118 >SER^C 80 49.97 44.19 15.57 50.74 42.95 17.46 50.36 43.57 16.52 2 0 3.77 -999 ? C2 PEG C 118 >ALA^C 81 52.40 46.91 14.71 52.26 47.13 13.19 52.33 47.02 13.95 2 0 5.96 -999 ? C2 PEG C 118 >LYS^C 82 54.18 49.94 16.08 57.65 51.37 21.09 55.91 50.65 18.59 2 0 6.68 -999 ? C1 PEG C 118 >ILE^C 83 55.03 51.95 12.04 54.96 51.28 10.66 55.00 51.62 11.35 3 0 9.12 -999 ? O2 PEG C 116 >ARG^C 84 60.68 57.26 15.30 59.42 58.30 17.94 60.05 57.78 16.62 2 0 8.53 -999 ? C2 PEG C 116 >VAL^C 85 56.81 57.46 10.70 55.01 57.19 9.50 55.91 57.33 10.10 3 0 -4.73 -999 ? O2 PEG C 116s >LEU^C 86 60.58 60.11 9.43 62.32 61.26 9.86 61.45 60.69 9.64 3 0 7.60 -999 ? O1 PEG C 116 >VAL^C 87 57.74 63.46 8.01 55.67 64.17 8.03 56.70 63.82 8.02 3 0 -4.53 -999 ? O1 PEG C 116s >LEU^C 88 61.33 64.73 5.18 62.40 62.87 5.41 61.86 63.80 5.29 3 0 8.54 -999 ? C2 PEG C 114 >PHE^C 89 57.85 69.39 7.37 55.81 68.45 9.03 56.83 68.92 8.20 3 0 6.75 -999 ? O1 PEG C 116 >ASN~C 90 59.56 71.86 1.52 58.86 70.48 0.05 59.21 71.17 0.78 2 0 7.97 -999 ? O1 PEG C 114 >ASN~C 91 61.55 74.60 6.07 60.94 73.67 7.87 61.24 74.14 6.97 2 0 6.78 -999 ? C3 PEG C 115 >ASP~C 92 65.94 71.36 5.58 67.42 69.88 5.51 66.68 70.62 5.54 2 0 10.53 -999 ? O1 PGE D 115 >ASN~C 93 62.24 71.06 10.23 63.08 72.92 10.79 62.66 71.99 10.51 2 0 -4.17 -999 ? O4 PGE D 115s >ASN^C 94 62.70 65.50 9.89 63.93 65.65 8.14 63.32 65.57 9.01 2 0 9.31 -999 ? C5 PGE D 115 >GLN^C 95 58.44 67.73 13.04 56.92 69.11 13.66 57.68 68.42 13.35 2 0 -5.05 -999 ? C3 PEG C 115s >SER^C 96 58.35 61.73 13.60 60.20 60.80 14.87 59.27 61.27 14.24 2 0 6.54 -999 ? O1 PEG C 116 >SER^C 97 55.83 59.86 15.73 53.77 60.46 16.90 54.80 60.16 16.31 2 0 -3.83 -999 ? O4 PEG C 116s >ASN^C 98 54.81 55.61 17.78 56.81 55.00 18.15 55.81 55.30 17.97 2 0 8.50 -999 ? O1 PEG C 117 >VAL^C 99 51.57 54.89 14.61 50.65 55.33 12.67 51.11 55.11 13.64 3 0 -4.12 -999 ? O1 PEG C 117s >PHE^C 100 50.69 52.29 18.74 52.71 53.10 20.50 51.70 52.69 19.62 3 0 -5.18 -999 ? O1 PEG C 117s >LEU^C 101 48.63 49.31 12.91 49.43 50.73 11.46 49.03 50.02 12.18 3 0 7.16 -999 ? O1 PEG C 117 >ALA^C 102 46.24 46.05 14.73 45.35 46.02 15.95 45.79 46.03 15.34 2 0 8.13 -999 ? O1 PEG C 118 >LYS^C 104 41.28 42.47 13.09 41.85 46.23 17.98 41.57 44.35 15.53 2 0 10.95 -999 ? O1 PEG C 118 >ASP~C 105 37.69 41.74 10.67 36.01 41.20 9.41 36.85 41.47 10.04 2 0 9.44 -999 ? O2 PEG B 114 >TRP^C 108 47.31 44.89 7.86 49.29 44.08 11.15 48.30 44.49 9.50 3 0 10.53 -999 ? C2 PEG C 118 >LEU^C 109 42.11 49.41 12.03 40.28 48.90 11.03 41.20 49.15 11.53 3 0 10.96 -999 ? O1 PEG C 117 >VAL^C 110 45.12 52.42 13.27 45.97 54.43 12.68 45.55 53.42 12.98 3 0 -5.11 -999 ? C1 PEG C 117s >LEU^C 111 45.17 51.40 18.01 44.57 49.29 18.08 44.87 50.35 18.04 3 0 -6.41 -999 ? O1 PEG C 117s >LEU~C 112 43.09 56.26 19.73 41.52 57.33 18.68 42.30 56.80 19.21 3 0 5.92 -999 ? C3 PEG C 117 >SER~D 6 82.63 73.82 23.46 83.27 76.16 23.23 82.95 74.99 23.35 2 0 15.74 -999 ? C4 PEG D 114 >ASN~D 7 83.98 70.38 20.13 82.97 68.71 20.98 83.48 69.54 20.56 2 0 15.21 -999 ? C5 PGE D 116 >PRO~D 8 81.89 71.97 16.15 81.13 72.36 18.23 81.51 72.17 17.19 3 0 10.84 -999 ? O4 PEG D 114 >GLU~D 9 79.60 67.53 17.44 81.73 67.51 17.42 80.66 67.52 17.43 2 0 13.68 -999 ? O4 PEG D 114 >ASP~D 10 79.45 70.07 23.47 80.15 68.05 23.71 79.80 69.06 23.59 2 0 11.31 -999 ? C5 PGE D 116 >LEU~D 11 78.26 74.79 20.93 78.55 76.93 21.30 78.41 75.86 21.11 3 0 11.61 -999 ? C2 PGE D 115 >ALA~D 12 74.66 72.72 19.32 74.81 71.97 18.01 74.73 72.35 18.66 2 0 7.63 -999 ? C2 PGE D 115 >LYS~D 13 73.11 70.34 21.87 75.75 65.04 22.73 74.43 67.69 22.30 2 0 8.06 -999 ? C4 PGE D 116 >ASN~D 14 74.69 73.31 25.39 75.61 71.81 26.56 75.15 72.56 25.97 2 0 8.41 -999 ? C3 PGE D 116 >PHE~D 15 71.49 76.82 20.44 69.84 78.42 18.97 70.66 77.62 19.71 3 0 5.18 -999 ? C2 PGE D 115 >THR~D 16 68.94 73.25 21.78 68.69 71.80 20.22 68.82 72.53 21.00 2 0 -3.24 -999 ? C3 PGE D 115s >LYS~D 17 68.50 72.23 25.44 68.74 71.51 30.46 68.62 71.87 27.95 2 0 4.19 -999 ? C2 PGE D 116 >ASP~D 18 69.65 76.80 26.62 71.03 76.16 28.09 70.34 76.48 27.35 2 0 8.90 -999 ? C2 PGE D 116 >LEU~D 19 66.30 76.49 22.23 65.27 77.39 20.53 65.79 76.94 21.38 3 0 5.23 -999 ? C2 PGE D 115 >TYR~D 20 63.23 72.57 22.81 62.69 72.52 20.06 62.96 72.54 21.43 3 0 -5.13 -999 ? O3 PGE D 115s >SER~D 21 63.93 74.89 28.48 66.07 75.78 29.05 65.00 75.33 28.77 2 0 7.60 -999 ? C2 PGE D 116 >GLY~D 22 63.09 78.65 27.91 63.84 78.42 28.10 63.46 78.53 28.01 1 0 10.93 -999 ? C1 PGE D 116 >ASP~D 23 67.58 79.03 29.63 69.08 80.02 30.75 68.33 79.53 30.19 2 0 12.16 -999 ? C2 PGE D 116 >THR~D 24 66.62 83.14 26.98 65.02 84.51 26.50 65.82 83.82 26.74 2 0 14.04 -999 ? C1 PGE D 115 >SER~D 26 71.80 81.32 28.04 71.79 79.93 30.01 71.79 80.63 29.02 2 0 12.72 -999 ? C2 PGE D 116 >VAL~D 27 70.44 81.14 24.45 68.61 80.63 23.43 69.53 80.88 23.94 3 0 9.61 -999 ? C2 PGE D 115 >MET?D 28 71.57 84.72 23.79 69.57 87.12 22.49 70.57 85.92 23.14 2 0 13.57 -999 ? C1 PGE D 115 >SER~D 29 75.03 83.87 25.08 75.13 82.02 26.63 75.08 82.94 25.85 2 0 14.33 -999 ? C2 PGE D 115 >TYR~D 30 74.61 79.02 23.21 74.26 77.34 25.39 74.43 78.18 24.30 3 0 10.59 -999 ? C2 PGE D 115 >ILE~D 31 73.20 84.18 19.30 71.87 84.37 18.66 72.54 84.28 18.98 3 0 10.71 -999 ? C1 PGE D 115 >ASP~D 32 77.55 84.81 15.74 78.74 86.23 14.75 78.15 85.52 15.24 2 0 9.63 -999 ? C2 PEG D 114 >LEU~D 33 75.47 89.61 18.64 73.76 89.16 19.87 74.62 89.38 19.25 3 0 15.20 -999 ? C1 PEG D 114 >SER~D 34 79.03 90.50 15.48 80.05 88.73 14.13 79.54 89.61 14.80 2 0 11.02 -999 ? C2 PEG D 114 >ALA~D 36 74.38 93.34 14.82 73.60 92.64 15.93 73.99 92.99 15.37 2 0 15.07 -999 ? O1 PEG D 114 >SER~D 38 73.84 99.11 16.08 71.86 99.17 14.69 72.85 99.14 15.39 2 0 20.06 -999 ? O1 PEG D 114 >ASP~D 39 71.29 100.55 19.96 72.82 100.96 21.41 72.05 100.76 20.68 2 0 25.00 -999 ? O1 PEG D 114 >GLU~D 40 68.56 100.12 14.86 69.27 102.13 14.97 68.92 101.13 14.91 2 0 23.38 -999 ? O1 PEG D 114 >GLU~D 41 70.97 96.28 13.22 72.81 96.40 12.12 71.89 96.34 12.67 2 0 16.39 -999 ? O1 PEG D 114 >LYS~D 42 70.84 94.18 18.88 76.05 96.64 19.60 73.45 95.41 19.24 2 0 20.36 -999 ? C2 PEG D 114 >THR~D 43 67.39 95.03 20.25 66.49 96.86 20.92 66.94 95.95 20.58 2 0 22.08 -999 ? C1 PGE D 115 >PHE~D 44 65.21 92.76 14.82 63.77 90.90 13.37 64.49 91.83 14.10 3 0 16.89 -999 ? C1 PGE D 115 >VAL~D 45 67.62 90.20 17.66 69.52 89.34 16.95 68.57 89.77 17.30 3 0 14.55 -999 ? C1 PGE D 115 >SER~D 46 67.01 90.14 21.43 67.21 90.82 23.74 67.11 90.48 22.59 2 0 17.26 -999 ? C1 PGE D 115 >ASP~D 47 62.70 91.96 20.13 60.77 92.58 20.72 61.74 92.27 20.42 2 0 18.42 -999 ? C1 PEG C 115 >LYS~D 48 62.96 88.00 18.16 60.08 85.41 14.18 61.52 86.71 16.17 2 0 10.24 -999 ? O1 PEG C 115 >ILE~D 49 66.58 85.53 20.47 67.07 84.21 20.03 66.82 84.87 20.25 3 0 10.40 -999 ? C1 PGE D 115 >THR~D 50 62.91 86.21 23.25 62.80 87.82 24.68 62.85 87.01 23.96 2 0 15.80 -999 ? C1 PGE D 115 >GLN~D 51 58.98 87.64 20.12 58.97 88.88 18.35 58.98 88.26 19.24 2 0 13.88 -999 ? C1 PEG C 115 >VAL~D 52 61.35 82.22 19.52 62.62 81.79 17.73 61.99 82.00 18.62 3 0 8.53 -999 ? C4 PEG C 115 >VAL~D 53 62.49 80.98 22.92 64.25 81.20 24.15 63.37 81.09 23.54 3 0 10.19 -999 ? C2 PGE D 115 >ALA~D 54 59.10 81.59 24.61 58.37 82.93 24.71 58.73 82.26 24.66 2 0 12.62 -999 ? C1 PEG C 115 >GLU~D 55 57.57 80.48 19.43 57.01 82.14 18.15 57.29 81.31 18.79 2 0 7.35 -999 ? C1 PEG C 115 >ASN~D 56 61.18 76.83 20.94 61.10 76.95 18.78 61.14 76.89 19.86 2 0 4.89 -999 ? C4 PEG C 115 >ALA~D 57 59.53 76.34 25.37 59.91 77.28 26.48 59.72 76.81 25.92 2 0 11.20 -999 ? C1 PGE D 116 >ALA~D 58 55.67 76.35 25.16 54.79 77.46 24.61 55.23 76.91 24.88 2 0 10.38 -999 ? C2 PEG C 115 >ALA~D 60 58.28 71.59 24.68 59.57 72.08 25.30 58.92 71.83 24.99 2 0 8.35 -999 ? C1 PGE D 116 >LYS~D 61 55.78 71.78 27.55 58.24 76.05 29.74 57.01 73.92 28.65 2 0 -10.89 -999 ? C1 PGE D 116s >ARG~D 62 50.62 72.84 22.72 52.78 74.64 21.26 51.70 73.74 21.99 2 0 7.38 -999 ? C2 PEG C 115 >MET?D 63 54.86 67.63 24.08 56.22 68.22 20.38 55.54 67.93 22.23 2 0 7.72 -999 ? O2 PEG C 115 >GLY~D 64 55.54 66.65 27.69 56.03 67.07 27.28 55.78 66.86 27.48 1 0 10.42 -999 ? C1 PGE D 116 >GLY~D 65 59.09 68.04 27.77 58.86 67.51 27.19 58.97 67.78 27.48 1 0 6.81 -999 ? C1 PGE D 116 >VAL^D 66 62.38 66.98 26.14 63.90 68.25 25.15 63.14 67.62 25.65 3 0 -4.55 -999 ? C1 PGE D 116s >LYS^D 67 63.44 63.38 26.70 62.10 57.75 24.84 62.77 60.56 25.77 2 0 11.02 -999 ? C4 PGE D 116 >ASP^D 68 67.06 61.98 24.54 69.08 61.36 24.49 68.07 61.67 24.51 2 0 5.24 -999 ? C4 PGE D 116 >ILE^D 69 69.33 66.86 22.87 69.10 68.33 22.66 69.21 67.60 22.76 3 0 5.07 -999 ? C3 PGE D 116 >GLN^D 70 69.86 61.67 20.73 69.13 59.71 20.37 69.50 60.69 20.55 2 0 9.31 -999 ? C4 PGE D 116 >ILE^D 71 74.53 64.96 16.82 75.47 66.08 16.74 75.00 65.52 16.78 3 0 10.36 -999 ? C3 PGE D 115 >GLU^D 72 69.60 62.42 13.63 67.72 62.45 12.70 68.66 62.44 13.16 2 0 9.48 -999 ? C4 PGE D 115 >GLU^D 73 72.65 63.83 9.02 73.62 62.21 8.07 73.14 63.02 8.54 2 0 14.43 -999 ? C4 PGE D 115 >LYS^D 74 77.28 66.75 11.10 81.14 64.02 15.42 79.21 65.39 13.26 2 0 15.02 -999 ? O4 PEG D 114 >THR^D 75 79.70 68.54 8.86 79.31 68.74 6.76 79.50 68.64 7.81 2 0 8.12 -999 ? O4 PEG D 114 >ILE^D 76 82.81 69.75 12.15 82.69 69.84 13.62 82.75 69.80 12.88 3 0 9.67 -999 ? O4 PEG D 114 >ASN~D 77 85.25 72.87 7.73 83.98 74.56 7.64 84.61 73.71 7.69 2 0 6.26 -999 ? O4 PEG D 114 >LYS~D 78 88.00 74.46 10.83 90.14 77.00 6.06 89.07 75.73 8.45 2 0 11.61 -999 ? C3 PEG D 114 >ASP~D 79 86.34 78.79 10.73 86.59 79.04 8.65 86.47 78.92 9.69 2 0 7.78 -999 ? C3 PEG D 114 >SER^D 80 82.10 76.35 10.26 82.29 76.42 7.85 82.20 76.38 9.06 2 0 -4.20 -999 ? O4 PEG D 114s >ALA^D 81 79.73 73.54 11.12 79.99 73.06 12.55 79.86 73.30 11.84 2 0 -6.15 -999 ? O4 PEG D 114s >LYS^D 82 76.23 72.30 10.24 73.11 69.84 6.26 74.67 71.07 8.25 2 0 8.64 -999 ? O4 PEG D 114 >ILE^D 83 75.42 70.06 14.26 76.40 69.47 15.24 75.91 69.77 14.75 3 0 9.36 -999 ? O2 PGE D 115 >ARG^D 84 68.92 65.95 10.54 67.35 68.06 8.93 68.14 67.00 9.73 2 0 8.05 -999 ? C5 PGE D 115 >VAL^D 85 70.14 67.99 16.07 70.67 69.26 17.72 70.40 68.63 16.89 3 0 -4.86 -999 ? C3 PGE D 115s >LEU^D 86 67.53 63.99 16.64 66.04 62.53 16.17 66.79 63.26 16.40 3 0 7.62 -999 ? C4 PGE D 115 >VAL^D 87 65.14 66.23 19.94 64.77 68.15 20.86 64.96 67.19 20.40 3 0 5.22 -999 ? C4 PGE D 115 >LEU^D 88 63.82 62.16 21.79 65.44 61.07 20.75 64.63 61.61 21.27 3 0 8.84 -999 ? C4 PGE D 116 >PHE^D 89 59.52 66.71 22.17 60.55 69.09 21.06 60.04 67.90 21.62 3 0 7.36 -999 ? O3 PGE D 115 >ASN~D 90 58.31 63.06 27.67 60.13 63.56 28.66 59.22 63.31 28.16 2 0 7.26 -999 ? C1 PGE D 116 >ASN~D 91 54.38 63.37 23.85 54.92 64.43 22.07 54.65 63.90 22.96 2 0 9.53 -999 ? O4 PEG C 116 >ASP~D 92 56.54 58.71 21.99 57.67 56.89 21.93 57.10 57.80 21.96 2 0 10.62 -999 ? O4 PEG C 116 >ASN~D 93 56.54 63.85 18.90 54.45 63.48 18.59 55.49 63.66 18.75 2 0 6.19 -999 ? C1 PEG C 116 >ASN^D 94 61.83 62.60 17.27 61.90 60.77 18.41 61.87 61.68 17.84 2 0 9.74 -999 ? O1 PEG C 116 >GLN^D 95 59.80 67.85 16.46 58.79 69.66 16.80 59.30 68.76 16.63 2 0 -4.39 -999 ? C6 PGE D 115s >SER^D 96 65.13 67.53 13.89 65.45 66.24 11.92 65.29 66.88 12.90 2 0 6.39 -999 ? C5 PGE D 115 >SER^D 97 66.64 70.61 12.26 66.32 72.34 13.88 66.48 71.47 13.07 2 0 -2.95 -999 ? C5 PGE D 115s >ASN^D 98 70.51 72.39 10.03 70.49 70.72 8.75 70.50 71.55 9.39 2 0 -7.87 -999 ? O1 PGE D 115s >VAL^D 99 72.14 74.24 13.70 72.14 74.29 15.82 72.14 74.26 14.76 3 0 4.58 -999 ? O1 PGE D 115 >PHE^D 100 73.59 76.64 9.68 72.10 75.40 7.70 72.85 76.02 8.69 3 0 5.35 -999 ? O4 PEG D 114 >LEU^D 101 78.36 76.59 14.93 77.29 75.05 16.10 77.83 75.82 15.51 3 0 7.31 -999 ? C4 PEG D 114 >ALA^D 102 80.97 79.59 12.88 80.78 80.96 12.29 80.88 80.27 12.59 2 0 5.19 -999 ? C3 PEG D 114 >LYS^D 103 84.25 79.84 14.81 87.98 75.55 16.10 86.12 77.69 15.46 2 0 12.77 -999 ? C3 PEG D 114 >LYS^D 104 84.93 83.61 14.93 80.89 84.45 11.61 82.91 84.03 13.27 2 0 6.84 -999 ? C2 PEG D 114 >ASP~D 105 87.22 85.51 18.35 88.62 86.96 19.08 87.92 86.24 18.71 2 0 16.85 -999 ? C3 PEG D 114 >TRP^D 108 84.06 75.50 18.23 83.58 75.35 14.33 83.82 75.42 16.28 3 0 10.06 -999 ? C4 PEG D 114 >LEU^D 109 79.26 81.92 17.91 79.96 83.28 19.44 79.61 82.60 18.68 3 0 11.27 -999 ? C4 PEG D 114 >VAL^D 110 75.55 79.68 16.74 73.80 78.75 17.53 74.68 79.21 17.13 3 0 8.33 -999 ? C1 PGE D 115 >LEU~D 111 75.11 81.29 12.21 77.09 81.63 11.44 76.10 81.46 11.83 3 0 -4.95 -999 ? C1 PEG D 114s >LEU~D 112 70.57 84.37 13.43 70.15 84.77 15.53 70.36 84.57 14.48 3 0 9.86 -999 ? C1 PGE D 115