REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS/UNKNOWN FUNCTION 19-OCT-06 2IT9 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PROCHLOROCOCCUS MARINUS; SOURCE 3 ORGANISM_TAXID: 59920; SOURCE 4 STRAIN: NATL2A; SOURCE 5 GENE: YP_292156.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 46 8 HET MSE A 60 13 HET MSE A 117 8 HET MSE A 120 8 HET MSE B 1 8 HET MSE B 46 11 HET MSE B 60 5 HET MSE B 117 8 HET MSE B 120 8 HET MSE C 1 8 HET MSE C 46 11 HET MSE C 60 8 HET MSE C 117 8 HET MSE C 120 8 HET MSE D 1 8 HET MSE D 46 13 HET MSE D 60 8 HET MSE D 117 8 HET MSE D 120 8 HET CL A 127 1 HET PGE B 127 10 HET PGE A 128 10 HET PGE D 127 6 HET EDO C 127 4 HET EDO C 128 4 HET EDO B 128 4 HET EDO D 128 4 HET TRS D 129 8 SITE 1 AC1 3 ARG A 17 ASN A 19 PHE A 20 SITE 1 AC2 6 GLU A 27 THR A 28 ARG B 88 GLU B 102 SITE 1 AC3 5 ARG A 88 GLU A 102 TYR A 104 THR B 28 SITE 1 AC4 4 GLU C 27 THR C 28 ARG D 88 GLU D 102 SITE 1 AC5 5 ARG C 88 GLU C 102 TYR C 104 ARG D 10 SITE 1 AC6 4 GLU C 68 ASP D 62 ASP D 64 HOH D 187 SITE 1 AC7 5 PGE A 128 GLU B 27 THR B 28 HOH B 208 SITE 1 AC8 2 LYS D 3 HOH D 136 SITE 1 AC9 6 ASP D 64 ASN D 79 GLY D 80 ASP D 81 >GLY.A 0 42.69 23.87 -14.14 42.15 24.22 -13.57 42.42 24.05 -13.86 1 0 13.92 -999 ? CL CL A 127 >MET?A 1 41.99 22.02 -10.95 42.89 18.17 -12.69 42.44 20.10 -11.82 2 0 12.44 -999 ? CL CL A 127 >ILE.A 2 40.15 24.33 -7.23 39.85 25.67 -6.94 40.00 25.00 -7.09 3 0 16.57 -999 ? CL CL A 127 >LYS.A 3 41.21 20.41 -4.79 43.59 14.69 -4.01 42.40 17.55 -4.40 2 0 8.59 -999 ? O1 PGE B 127 >LYS.A 4 40.65 20.42 -1.07 40.47 25.67 -0.77 40.56 23.04 -0.92 2 0 19.77 -999 ? O1 PGE B 127 >GLU.A 5 42.30 15.09 0.55 43.36 14.00 -0.93 42.83 14.55 -0.19 2 0 7.98 -999 ? O1 PGE B 127 >GLY.A 6 41.47 16.01 4.56 41.05 15.44 4.07 41.26 15.73 4.31 1 0 12.21 -999 ? C1 PGE B 127 >PRO.A 7 42.56 13.76 8.10 41.14 13.52 6.38 41.85 13.64 7.24 3 0 11.96 -999 ? C1 PGE B 127 >GLY.A 8 37.71 11.28 5.27 38.01 11.87 4.88 37.86 11.58 5.07 1 0 10.06 -999 ? C4 PGE B 127 >TRP^A 9 37.47 15.85 5.09 38.12 19.02 2.91 37.79 17.44 4.00 3 0 13.64 -999 ? C6 PGE B 127 >ARG^A 10 39.13 12.91 -3.01 39.00 10.69 -5.14 39.07 11.80 -4.07 2 0 4.72 -999 ? O4 PGE B 127 >ILE^A 11 35.52 19.34 -2.55 34.31 20.08 -2.19 34.92 19.71 -2.37 3 0 13.93 -999 ? C6 PGE B 127 >ILE^A 12 38.42 17.41 -7.21 39.56 16.60 -7.48 38.99 17.01 -7.35 3 0 11.28 -999 ? O4 PGE B 127 >PHE^A 13 35.60 23.13 -8.22 33.62 24.17 -6.56 34.61 23.65 -7.39 3 0 13.76 -999 ? CL CL A 127 >ASP^A 14 38.31 18.94 -13.24 39.51 18.62 -14.95 38.91 18.78 -14.09 2 0 8.63 -999 ? CL CL A 127 >SER.A 15 37.67 23.36 -15.22 39.71 24.62 -15.67 38.69 23.99 -15.45 2 0 11.88 -999 ? CL CL A 127 >SER.A 16 38.49 21.17 -18.26 39.71 19.13 -17.77 39.10 20.15 -18.01 2 0 8.27 -999 ? CL CL A 127 >ARG.A 17 36.27 16.21 -16.82 34.57 13.98 -15.50 35.42 15.09 -16.16 2 0 -4.33 -999 ? CL CL A 127s >ASP.A 18 31.90 19.90 -21.24 33.41 20.45 -22.62 32.65 20.18 -21.93 2 0 6.27 -999 ? CL CL A 127 >ASN.A 19 29.05 17.23 -18.37 27.13 16.56 -17.71 28.09 16.89 -18.04 2 0 -5.09 -999 ? CL CL A 127s >PHE.A 20 29.26 14.62 -14.82 26.71 13.64 -15.40 27.98 14.13 -15.11 3 0 -5.64 -999 ? CL CL A 127s >SER.A 21 33.23 19.29 -13.40 31.94 21.31 -13.42 32.58 20.30 -13.41 2 0 7.40 -999 ? CL CL A 127 >THR^A 22 33.02 18.66 -9.59 32.20 20.13 -8.20 32.61 19.39 -8.90 2 0 11.12 -999 ? CL CL A 127 >LEU^A 23 35.12 14.83 -7.88 36.13 13.21 -6.80 35.63 14.02 -7.34 3 0 8.70 -999 ? O4 PGE B 127 >ILE^A 24 31.52 15.53 -3.31 30.18 15.93 -3.33 30.85 15.73 -3.32 3 0 11.58 -999 ? C6 PGE B 127 >GLY^A 25 34.43 12.28 -1.88 34.19 12.82 -1.39 34.31 12.55 -1.63 1 0 7.01 -999 ? C6 PGE B 127 >GLY.A 26 34.19 10.37 1.41 34.73 10.11 0.78 34.46 10.24 1.09 1 0 7.12 -999 ? C6 PGE B 127 >GLU.A 27 37.83 6.24 4.34 37.87 5.32 6.21 37.85 5.78 5.27 2 0 -7.71 -999 ? C4 PGE B 127s >THR.A 28 35.16 4.89 0.53 34.16 3.77 2.12 34.66 4.33 1.33 2 0 -5.76 -999 ? C4 PGE B 127s >TRP^A 29 31.44 7.44 0.57 30.80 11.20 -0.49 31.12 9.32 0.04 3 0 7.57 -999 ? C5 PGE A 128 >ALA^A 30 33.42 9.65 -4.71 34.78 9.94 -5.25 34.10 9.79 -4.98 2 0 4.95 -999 ? C6 PGE B 127 >ILE^A 31 29.32 10.81 -6.83 28.17 10.65 -5.93 28.75 10.73 -6.38 3 0 10.07 -999 ? C6 PGE B 127 >GLU^A 32 32.99 12.61 -11.40 33.53 12.26 -13.41 33.26 12.44 -12.41 2 0 6.42 -999 ? CL CL A 127 >LEU^A 33 28.40 17.17 -8.76 27.74 16.42 -6.81 28.07 16.80 -7.78 3 0 11.48 -999 ? CL CL A 127 >ASP~A 34 26.35 18.63 -13.83 24.34 18.82 -13.21 25.35 18.72 -13.52 2 0 9.84 -999 ? CL CL A 127 >LYS~A 35 27.40 22.64 -11.92 31.19 25.21 -10.15 29.30 23.92 -11.03 2 0 12.53 -999 ? CL CL A 127 >SER~A 36 23.63 22.74 -11.17 22.44 23.19 -13.25 23.03 22.97 -12.21 2 0 13.20 -999 ? CL CL A 127 >GLU~A 37 23.37 17.69 -9.99 24.06 15.90 -10.84 23.71 16.80 -10.41 2 0 11.12 -999 ? CL CL A 127 >TRP~A 38 29.44 23.88 -7.02 31.07 22.08 -3.96 30.25 22.98 -5.49 3 0 14.92 -999 ? CL CL A 127 >LYS~A 39 25.18 24.79 -6.56 21.83 29.47 -9.01 23.51 27.13 -7.78 2 0 19.48 -999 ? CL CL A 127 >ILE~A 40 21.02 22.41 -5.72 19.66 22.18 -6.19 20.34 22.29 -5.95 3 0 18.35 -999 ? CL CL A 127 >LEU~A 41 25.38 19.98 -3.28 26.17 18.39 -2.00 25.78 19.18 -2.64 3 0 14.20 -999 ? C5 PGE A 128 >VAL~A 42 26.06 23.75 -1.26 27.98 24.72 -1.67 27.02 24.24 -1.46 3 0 18.78 -999 ? C5 PGE A 128 >GLU~A 43 22.60 27.34 -2.58 21.45 27.92 -4.23 22.03 27.63 -3.40 2 0 21.48 -999 ? CL CL A 127 >VAL~A 44 21.23 22.69 0.99 20.22 20.88 0.23 20.72 21.79 0.61 3 0 16.23 -999 ? O4 PGE A 128 >VAL~A 45 24.20 21.84 3.19 25.94 20.54 2.98 25.07 21.19 3.09 3 0 15.14 -999 ? O3 PGE A 128 >MET?A 46 24.65 25.50 4.25 27.77 26.46 3.82 26.21 25.98 4.03 2 0 20.64 -999 ? C5 PGE A 128 >GLU~A 47 18.50 25.59 4.97 16.80 25.71 3.81 17.65 25.65 4.39 2 0 20.93 -999 ? O3 PGE A 128 >LEU~A 48 21.31 21.08 6.74 19.87 19.63 6.13 20.59 20.35 6.43 3 0 14.71 -999 ? C3 PGE A 128 >CYH~A 49 24.41 23.41 8.87 27.12 23.92 9.34 25.76 23.67 9.11 2 0 18.40 -999 ? C3 PGE A 128 >ASP~A 50 22.73 28.04 8.99 24.34 28.90 7.86 23.53 28.47 8.42 2 0 20.47 -999 ? O2 TRS D 129 >GLN~A 51 17.66 24.58 11.39 16.10 23.65 10.37 16.88 24.11 10.88 2 0 19.32 -999 ? C2 PGE A 128 >TYR~A 52 23.62 21.14 13.69 25.38 20.09 15.62 24.50 20.61 14.65 3 0 16.80 -999 ? C3 PGE A 128 >LYS~A 53 24.15 25.36 14.75 29.17 23.07 14.46 26.66 24.22 14.60 2 0 18.72 -999 ? O1 EDO C 127 >LEU~A 54 19.96 27.88 15.36 19.97 29.85 14.43 19.96 28.87 14.89 3 0 14.08 -999 ? O2 TRS D 129 >VAL~A 55 19.35 24.12 17.45 18.15 22.53 16.51 18.75 23.32 16.98 3 0 17.16 -999 ? O2 TRS D 129 >GLU.A 57 23.58 27.46 20.38 25.52 26.57 20.26 24.55 27.02 20.32 2 0 14.24 -999 ? O2 TRS D 129 >LEU.A 59 21.31 19.90 21.74 20.36 19.29 19.90 20.83 19.59 20.82 3 0 15.66 -999 ? O1 EDO C 127 >MET?A 60 21.54 19.22 26.40 22.07 21.93 27.74 21.81 20.58 27.07 2 0 11.20 -999 ? O1 EDO C 127 >GLY.A 61 23.31 16.02 27.31 23.18 16.36 26.56 23.24 16.19 26.93 1 0 9.57 -999 ? O1 EDO C 127 >GLU.A 63 17.79 16.74 22.89 17.06 18.61 23.51 17.43 17.67 23.20 2 0 16.79 -999 ? O1 EDO C 127 >ASP^A 64 20.12 13.30 18.84 18.74 11.80 19.06 19.43 12.55 18.95 2 0 13.82 -999 ? C2 PGE A 128 >ILE^A 65 18.47 17.77 16.18 17.96 18.25 15.76 18.22 18.01 15.97 3 0 15.73 -999 ? C2 PGE A 128 >THR^A 66 17.38 15.04 12.84 16.86 12.96 12.36 17.12 14.00 12.60 2 0 10.39 -999 ? C2 PGE A 128 >LEU^A 67 17.77 18.88 10.14 17.78 20.38 11.67 17.78 19.63 10.91 3 0 15.19 -999 ? C2 PGE A 128 >GLU^A 68 14.71 14.87 5.07 13.31 13.31 4.96 14.01 14.09 5.01 2 0 11.46 -999 ? C1 PGE A 128 >LEU^A 69 16.74 20.11 3.72 16.55 22.05 2.72 16.65 21.08 3.22 3 0 16.60 -999 ? O4 PGE A 128 >GLU^A 70 13.81 16.71 -1.85 12.44 15.23 -2.53 13.12 15.97 -2.19 2 0 14.65 -999 ? O4 PGE A 128 >ARG.A 71 16.88 23.85 -1.48 18.31 25.82 -3.37 17.60 24.84 -2.43 2 0 21.20 -999 ? O4 PGE A 128 >PRO.A 73 19.71 17.44 -8.06 17.70 17.43 -7.07 18.71 17.43 -7.57 3 0 15.47 -999 ? O4 PGE A 128 >TRP^A 74 21.44 18.58 -4.66 24.21 15.82 -4.18 22.83 17.20 -4.42 3 0 13.00 -999 ? O4 PGE A 128 >LEU^A 75 16.62 13.76 -0.35 16.15 13.24 1.75 16.38 13.50 0.70 3 0 10.10 -999 ? O4 PGE A 128 >ALA^A 76 19.82 15.58 2.69 20.63 16.87 2.65 20.22 16.23 2.67 2 0 11.39 -999 ? O4 PGE A 128 >ILE^A 77 19.02 12.73 6.28 18.13 11.75 6.29 18.58 12.24 6.29 3 0 7.57 -999 ? C2 PGE A 128 >LEU^A 78 21.62 17.14 9.23 22.48 18.34 10.84 22.05 17.74 10.04 3 0 12.43 -999 ? C3 PGE A 128 >ASN^A 79 21.69 12.17 12.30 19.84 11.29 11.76 20.76 11.73 12.03 2 0 7.66 -999 ? C2 PGE A 128 >GLY^A 80 23.44 15.15 15.35 22.69 15.06 15.59 23.06 15.10 15.47 1 0 12.74 -999 ? C2 PGE A 128 >ASP^A 81 24.05 14.99 19.87 26.05 14.26 19.67 25.05 14.63 19.77 2 0 14.03 -999 ? O1 EDO C 127 >GLN.A 82 26.08 18.35 23.15 26.00 19.07 25.14 26.04 18.71 24.15 2 0 9.01 -999 ? O1 EDO C 127 >TYR.A 83 29.01 16.25 22.13 28.19 16.35 24.80 28.60 16.30 23.47 3 0 9.28 -999 ? O1 EDO C 127 >GLY^A 84 28.63 16.97 16.13 27.90 16.75 16.44 28.27 16.86 16.29 1 0 14.64 -999 ? C1 EDO B 128 >TRP^A 85 27.34 19.01 12.65 27.13 19.20 8.75 27.23 19.11 10.70 3 0 14.15 -999 ? C3 PGE A 128 >ASN^A 86 26.71 11.85 10.42 24.90 11.02 11.12 25.81 11.43 10.77 2 0 6.99 -999 ? C3 PGE A 128 >LEU^A 87 25.79 15.08 6.13 24.79 16.52 4.86 25.29 15.80 5.49 3 0 9.87 -999 ? C3 PGE A 128 >ARG^A 88 21.19 8.33 4.44 19.16 6.33 3.30 20.18 7.33 3.87 2 0 -3.98 -999 ? O4 PGE A 128s >LEU^A 89 23.94 13.45 0.18 24.58 15.42 0.71 24.26 14.43 0.45 3 0 8.69 -999 ? C5 PGE A 128 >ILE^A 90 19.12 10.63 -1.30 19.31 9.31 -1.06 19.21 9.97 -1.18 3 0 6.23 -999 ? O4 PGE A 128 >LEU^A 91 22.36 12.48 -5.82 22.97 13.97 -7.27 22.66 13.23 -6.55 3 0 11.14 -999 ? O4 PGE A 128 >SER.A 92 18.02 11.52 -7.52 16.16 11.58 -6.09 17.09 11.55 -6.81 2 0 11.76 -999 ? O4 PGE A 128 >ALA.A 93 18.23 10.33 -11.02 18.15 8.85 -11.39 18.19 9.59 -11.20 2 0 14.21 -999 ? O4 PGE A 128 >ASN.A 98 22.26 12.97 -13.53 22.99 14.63 -14.69 22.63 13.80 -14.11 2 0 9.98 -999 ? CL CL A 127 >ARG.A 99 26.07 6.78 -11.45 26.86 5.59 -14.15 26.47 6.19 -12.80 2 0 12.38 -999 ? CL CL A 127 >GLY.A 100 21.34 8.38 -8.90 22.05 8.02 -9.16 21.70 8.20 -9.03 1 0 11.01 -999 ? O4 PGE A 128 >ALA^A 101 23.51 8.01 -5.85 24.85 8.66 -6.15 24.18 8.33 -6.00 2 0 8.63 -999 ? O4 PGE A 128 >GLU^A 102 21.37 6.78 -2.09 20.22 5.31 -1.08 20.80 6.04 -1.59 2 0 -3.77 -999 ? O4 PGE A 128s >VAL^A 103 26.61 9.13 -0.06 27.43 10.44 -1.63 27.02 9.78 -0.84 3 0 5.59 -999 ? C5 PGE A 128 >TYR^A 104 27.22 8.63 5.82 27.42 8.60 8.61 27.32 8.62 7.21 3 0 -4.01 -999 ? C1 EDO B 128s >TRP^A 105 32.24 13.09 3.69 30.30 15.47 1.22 31.27 14.28 2.45 3 0 10.44 -999 ? C5 PGE A 128 >PRO.A 106 32.54 10.28 8.89 30.49 11.14 8.68 31.52 10.71 8.79 3 0 6.75 -999 ? O2 EDO B 128 >ARG.A 107 28.81 11.78 15.32 27.66 13.45 17.59 28.24 12.61 16.45 2 0 12.80 -999 ? C1 EDO B 128 >HIS~A 108 34.00 14.85 14.81 33.09 14.58 16.68 33.55 14.72 15.74 3 0 13.21 -999 ? O2 EDO B 128 >VAL~A 109 34.39 15.23 8.88 34.80 13.48 7.64 34.60 14.36 8.26 3 0 11.33 -999 ? O2 EDO B 128 >THR~A 110 31.21 17.21 8.04 29.57 16.29 9.11 30.39 16.75 8.58 2 0 11.85 -999 ? C1 EDO B 128 >ASN~A 111 33.06 20.61 11.03 31.44 20.61 12.40 32.25 20.61 11.71 2 0 16.83 -999 ? O2 EDO B 128 >ASN~A 112 36.80 19.20 7.50 37.61 19.11 9.48 37.21 19.16 8.49 2 0 16.95 -999 ? O2 EDO B 128 >VAL~A 113 33.54 19.54 4.26 32.53 17.86 3.40 33.04 18.70 3.83 3 0 15.11 -999 ? C5 PGE A 128 >VAL~A 114 31.37 22.55 5.08 29.64 23.00 6.37 30.50 22.78 5.72 3 0 17.91 -999 ? C5 PGE A 128 >ASN~A 115 35.49 24.57 6.61 34.87 24.99 8.64 35.18 24.78 7.63 2 0 21.39 -999 ? O2 EDO B 128 >ALA~A 116 35.74 23.62 2.14 36.15 22.19 1.76 35.94 22.91 1.95 2 0 17.03 -999 ? C6 PGE B 127 >MET?A 117 32.37 24.24 0.45 29.18 21.52 1.11 30.78 22.88 0.78 2 0 16.14 -999 ? C5 PGE A 128 >ARG~A 118 30.88 28.51 5.39 29.31 27.23 7.78 30.10 27.87 6.59 2 0 21.88 -999 ? C3 PGE A 128 >SER~A 119 35.74 28.63 0.59 37.22 27.08 1.70 36.48 27.85 1.14 2 0 21.69 -999 ? C6 PGE B 127 >MET?A 120 36.15 26.83 -2.80 36.31 23.32 -2.94 36.23 25.08 -2.87 2 0 17.34 -999 ? O4 PGE B 127 >ASP~A 122 39.31 32.76 -1.64 41.09 32.50 -2.73 40.20 32.63 -2.19 2 0 24.57 -999 ? CL CL A 127 >MET?B 1 11.96 -5.80 -6.80 12.87 -1.76 -6.17 12.42 -3.78 -6.48 2 0 14.67 -999 ? O4 PGE A 128 >ILE^B 2 15.55 -8.54 -8.28 15.07 -8.84 -8.95 15.31 -8.69 -8.61 3 0 19.21 -999 ? O4 PGE A 128 >LYS^B 3 17.37 -7.47 -3.90 15.37 -4.32 1.08 16.37 -5.90 -1.41 2 0 11.09 -999 ? O1 PGE A 128 >GLU^B 5 19.95 -6.81 1.83 18.88 -5.05 2.39 19.42 -5.93 2.11 2 0 9.72 -999 ? O1 PGE A 128 >GLY^B 6 24.02 -8.06 3.89 24.14 -7.28 3.58 24.08 -7.67 3.74 1 0 12.18 -999 ? O1 PGE A 128 >PRO~B 7 26.18 -8.16 7.65 25.91 -6.71 5.95 26.05 -7.44 6.80 3 0 11.41 -999 ? O1 EDO B 128 >GLY~B 8 28.03 -3.50 4.32 27.49 -3.93 3.97 27.76 -3.71 4.15 1 0 8.41 -999 ? O1 EDO B 128 >TRP^B 9 27.45 -7.35 1.79 25.09 -9.23 -0.72 26.27 -8.29 0.53 3 0 13.71 -999 ? C6 PGE A 128 >ARG^B 10 21.58 -1.28 -0.43 20.66 1.66 -0.40 21.12 0.19 -0.41 2 0 5.02 -999 ? O4 PGE A 128 >ILE^B 11 23.29 -6.31 -5.70 24.29 -6.86 -6.58 23.79 -6.59 -6.14 3 0 14.17 -999 ? C6 PGE A 128 >ILE^B 12 18.49 -2.99 -5.34 17.65 -2.46 -4.27 18.07 -2.72 -4.80 3 0 11.63 -999 ? O4 PGE A 128 >PHE^B 13 17.29 -5.78 -11.77 16.20 -5.70 -14.34 16.74 -5.74 -13.06 3 0 19.61 -999 ? O4 PGE A 128 >ASP~B 14 14.29 -1.18 -9.72 12.37 -0.24 -9.88 13.33 -0.71 -9.80 2 0 16.64 -999 ? O4 PGE A 128 >SER~B 15 12.83 -3.61 -13.77 12.72 -5.97 -13.27 12.77 -4.79 -13.52 2 0 21.47 -999 ? O4 PGE A 128 >SER~B 16 10.50 -0.55 -13.90 10.43 0.55 -11.74 10.46 0.00 -12.82 2 0 18.95 -999 ? O4 PGE A 128 >ARG~B 17 13.95 3.46 -11.93 16.41 5.08 -10.99 15.18 4.27 -11.46 2 0 14.19 -999 ? O4 PGE A 128 >ASN~B 19 17.99 4.68 -17.94 20.01 5.17 -18.54 19.00 4.92 -18.24 2 0 16.20 -999 ? CL CL A 127 >PHE~B 20 20.67 5.27 -14.23 22.30 6.99 -15.67 21.49 6.13 -14.95 3 0 14.88 -999 ? CL CL A 127 >SER~B 21 17.77 -0.24 -13.17 18.28 -1.58 -15.11 18.02 -0.91 -14.14 2 0 18.86 -999 ? O4 PGE A 128 >THR^B 22 20.58 -1.57 -10.89 21.81 -3.27 -11.44 21.19 -2.42 -11.17 2 0 15.82 -999 ? C6 PGE A 128 >LEU^B 23 20.83 0.30 -6.63 21.04 1.13 -4.60 20.93 0.71 -5.61 3 0 9.04 -999 ? O4 PGE A 128 >ILE^B 24 26.40 -1.62 -6.70 27.29 -1.72 -7.75 26.84 -1.67 -7.23 3 0 11.63 -999 ? C6 PGE A 128 >GLY^B 25 25.86 -0.21 -2.40 26.21 -0.88 -2.53 26.04 -0.55 -2.46 1 0 7.03 -999 ? C6 PGE A 128 >GLY~B 26 28.44 -0.30 0.34 27.73 0.16 0.47 28.08 -0.07 0.41 1 0 7.16 -999 ? C6 PGE A 128 >GLU~B 27 28.82 0.95 6.41 30.28 0.63 7.89 29.55 0.79 7.15 2 0 -3.89 -999 ? O2 EDO B 128s >THR~B 28 28.43 4.59 3.21 30.34 4.95 4.03 29.39 4.77 3.62 2 0 4.85 -999 ? O2 EDO B 128s >TRP^B 29 30.66 3.21 -0.46 29.62 0.77 -3.38 30.14 1.99 -1.92 3 0 7.56 -999 ? C5 PGE B 127 >ALA^B 30 25.33 3.56 -3.28 23.93 3.29 -2.81 24.63 3.43 -3.05 2 0 4.94 -999 ? C6 PGE A 128 >ILE^B 31 26.62 4.52 -7.74 28.06 4.48 -7.89 27.34 4.50 -7.82 3 0 10.13 -999 ? C6 PGE A 128 >GLU^B 32 20.70 4.56 -9.15 19.06 5.70 -9.81 19.88 5.13 -9.48 2 0 12.08 -999 ? O4 PGE A 128 >LEU^B 33 24.96 0.34 -12.70 26.79 0.28 -11.52 25.88 0.31 -12.11 3 0 14.80 -999 ? C6 PGE A 128 >ASP~B 34 22.76 2.01 -17.65 24.64 2.03 -18.66 23.70 2.02 -18.15 2 0 15.78 -999 ? CL CL A 127 >SER~B 36 25.62 -2.08 -19.89 27.19 -1.19 -21.47 26.40 -1.64 -20.68 2 0 18.05 -999 ? CL CL A 127 >GLU~B 37 27.66 1.63 -16.89 26.95 3.44 -16.04 27.31 2.53 -16.47 2 0 13.73 -999 ? CL CL A 127 >TRP~B 38 23.73 -6.20 -14.31 25.19 -6.82 -10.71 24.46 -6.51 -12.51 3 0 18.45 -999 ? C6 PGE A 128 >ILE~B 40 31.14 -3.88 -18.31 31.74 -3.15 -19.35 31.44 -3.52 -18.83 3 0 18.46 -999 ? O4 PGE B 127 >LEU~B 41 30.18 -3.99 -12.86 30.61 -3.45 -10.79 30.39 -3.72 -11.82 3 0 13.96 -999 ? C5 PGE B 127 >VAL~B 42 30.08 -8.35 -13.10 28.24 -9.48 -12.71 29.16 -8.92 -12.90 3 0 18.63 -999 ? C5 PGE B 127 >GLU~B 43 31.20 -9.66 -18.10 31.10 -8.92 -20.11 31.15 -9.29 -19.11 2 0 22.71 -999 ? C5 PGE B 127 >VAL~B 44 35.34 -7.57 -14.49 36.03 -5.49 -14.70 35.69 -6.53 -14.60 3 0 16.21 -999 ? C5 PGE B 127 >VAL~B 45 34.79 -8.46 -10.85 33.73 -7.53 -9.20 34.26 -8.00 -10.03 3 0 14.75 -999 ? C5 PGE B 127 >MET?B 46 34.31 -12.19 -11.58 31.29 -13.54 -10.48 32.80 -12.86 -11.03 2 0 20.51 -999 ? C5 PGE B 127 >GLU~B 47 37.03 -12.11 -16.07 37.35 -11.10 -17.90 37.19 -11.61 -16.99 2 0 21.67 -999 ? O3 PGE B 127 >LEU~B 48 39.36 -8.89 -10.69 40.97 -7.38 -10.55 40.17 -8.14 -10.62 3 0 14.80 -999 ? O3 PGE B 127 >CYH~B 49 38.26 -12.47 -8.17 36.48 -13.74 -6.46 37.37 -13.10 -7.32 2 0 18.29 -999 ? C3 PGE B 127 >ASP~B 50 38.44 -16.08 -11.48 36.46 -16.87 -11.36 37.45 -16.48 -11.42 2 0 22.92 -999 ? O3 PGE B 127 >GLN~B 51 44.25 -12.95 -11.93 44.74 -11.14 -12.96 44.49 -12.04 -12.45 2 0 19.12 -999 ? C2 PGE B 127 >TYR~B 52 42.26 -12.74 -4.82 42.49 -13.11 -2.08 42.37 -12.92 -3.45 3 0 16.56 -999 ? C3 PGE B 127 >LEU~B 54 44.02 -18.92 -9.56 44.57 -20.66 -10.73 44.29 -19.79 -10.14 3 0 25.14 -999 ? C3 PGE B 127 >VAL~B 55 47.10 -16.66 -7.29 47.94 -14.66 -7.68 47.52 -15.66 -7.48 3 0 21.26 -999 ? C2 PGE B 127 >GLU~B 57 45.46 -21.27 -4.11 44.57 -21.62 -2.22 45.01 -21.45 -3.17 2 0 25.35 -999 ? C3 PGE B 127 >GLN~B 58 51.56 -17.76 -5.86 52.86 -17.53 -7.55 52.21 -17.64 -6.71 2 0 24.75 -999 ? C2 PGE B 127 >LEU~B 59 50.10 -15.28 -0.93 49.61 -13.67 -2.23 49.85 -14.47 -1.58 3 0 20.06 -999 ? C2 PGE B 127 >GLY~B 61 52.45 -15.42 5.16 52.06 -15.32 4.49 52.25 -15.37 4.82 1 0 23.05 -999 ? C2 PGE B 127 >ASP~B 62 50.95 -11.05 6.30 52.79 -10.64 7.24 51.87 -10.84 6.77 2 0 20.17 -999 ? C2 PGE B 127 >GLU~B 63 53.59 -12.12 -0.63 54.36 -13.84 -1.66 53.98 -12.98 -1.14 2 0 21.59 -999 ? C2 PGE B 127 >ASP~B 64 50.37 -7.36 0.01 50.12 -6.88 2.05 50.24 -7.12 1.03 2 0 13.98 -999 ? C2 PGE B 127 >THR^B 66 47.68 -5.95 -6.02 48.02 -3.85 -5.65 47.85 -4.90 -5.83 2 0 10.51 -999 ? C2 PGE B 127 >LEU^B 67 45.06 -8.03 -9.28 45.97 -10.01 -9.19 45.51 -9.02 -9.24 3 0 15.48 -999 ? C2 PGE B 127 >GLU^B 68 45.28 -2.30 -10.76 45.95 -0.34 -11.18 45.62 -1.32 -10.97 2 0 11.02 -999 ? C2 PGE B 127 >LEU^B 69 40.85 -6.24 -14.32 40.41 -7.64 -15.94 40.63 -6.94 -15.13 3 0 16.90 -999 ? O3 PGE B 127 >GLU^B 70 40.40 -0.05 -17.80 41.58 1.66 -18.13 40.99 0.80 -17.97 2 0 14.80 -999 ? O4 PGE B 127 >ARG~B 71 37.22 -5.89 -20.30 34.40 -7.12 -20.79 35.81 -6.51 -20.55 2 0 21.30 -999 ? O4 PGE B 127 >ARG~B 72 37.69 3.02 -22.37 39.67 4.96 -23.71 38.68 3.99 -23.04 2 0 14.29 -999 ? CL CL A 127 >PRO~B 73 31.68 1.86 -17.97 33.78 1.59 -18.73 32.73 1.72 -18.35 3 0 14.21 -999 ? CL CL A 127 >TRP^B 74 32.31 -1.28 -15.45 31.13 0.21 -11.99 31.72 -0.54 -13.72 3 0 12.97 -999 ? O4 PGE B 127 >LEU^B 75 39.82 1.33 -13.59 41.97 1.10 -13.29 40.90 1.22 -13.44 3 0 10.61 -999 ? O4 PGE B 127 >ALA^B 76 38.84 -2.43 -10.83 38.12 -3.76 -11.03 38.48 -3.10 -10.93 2 0 11.60 -999 ? O3 PGE B 127 >ILE^B 77 42.28 -1.08 -7.93 43.00 0.03 -8.08 42.64 -0.52 -8.00 3 0 7.83 -999 ? C2 PGE B 127 >LEU^B 78 41.88 -6.79 -6.52 42.10 -8.81 -5.68 41.99 -7.80 -6.10 3 0 12.31 -999 ? C3 PGE B 127 >ASN^B 79 44.67 -4.14 -2.19 45.76 -2.81 -3.37 45.22 -3.47 -2.78 2 0 7.89 -999 ? C2 PGE B 127 >GLY^B 80 44.73 -8.53 -0.76 45.48 -8.39 -1.03 45.10 -8.46 -0.89 1 0 12.68 -999 ? C3 PGE B 127 >ASP^B 81 47.21 -10.84 2.34 45.65 -10.80 3.80 46.43 -10.82 3.07 2 0 15.92 -999 ? C3 PGE B 127 >GLN~B 82 47.48 -15.94 3.23 48.82 -17.52 3.72 48.15 -16.73 3.47 2 0 23.06 -999 ? C3 PGE B 127 >TYR~B 83 44.87 -14.48 5.66 47.29 -15.71 6.40 46.08 -15.09 6.03 3 0 20.62 -999 ? C3 PGE B 127 >GLY^B 84 41.09 -11.60 1.97 41.87 -11.49 1.71 41.48 -11.55 1.84 1 0 15.29 -999 ? C3 PGE B 127 >TRP^B 85 39.29 -11.37 -1.84 36.92 -9.66 -4.44 38.10 -10.51 -3.14 3 0 14.16 -999 ? C3 PGE B 127 >ASN^B 86 39.81 -4.14 0.02 41.71 -3.32 -0.43 40.76 -3.73 -0.20 2 0 6.85 -999 ? C3 PGE B 127 >LEU^B 87 36.97 -4.61 -4.68 36.62 -5.12 -6.77 36.80 -4.87 -5.73 3 0 9.74 -999 ? O3 PGE B 127 >ARG^B 88 40.46 2.85 -5.30 41.63 5.50 -6.38 41.04 4.18 -5.84 2 0 -4.17 -999 ? O4 PGE B 127s >LEU^B 89 34.71 -0.16 -8.54 34.20 -2.23 -8.83 34.45 -1.19 -8.69 3 0 8.63 -999 ? C5 PGE B 127 >ILE^B 90 37.86 4.12 -11.13 38.12 5.07 -10.19 37.99 4.59 -10.66 3 0 6.34 -999 ? O4 PGE B 127 >LEU^B 91 32.16 4.12 -12.61 30.35 3.61 -13.75 31.25 3.86 -13.18 3 0 11.20 -999 ? O4 PGE B 127 >SER~B 92 34.59 6.68 -15.85 36.71 5.82 -16.61 35.65 6.25 -16.23 2 0 11.25 -999 ? CL CL A 127 >ALA~B 93 31.97 9.18 -16.84 32.06 10.67 -16.61 32.01 9.93 -16.73 2 0 5.57 -999 ? CL CL A 127 >SER~B 94 30.04 8.85 -20.10 28.94 6.70 -19.74 29.49 7.77 -19.92 2 0 9.83 -999 ? CL CL A 127 >GLY~B 95 27.55 11.11 -21.91 27.83 11.21 -21.21 27.69 11.16 -21.56 1 0 7.46 -999 ? CL CL A 127 >LEU~B 96 23.61 13.66 -21.00 23.43 14.98 -22.70 23.52 14.32 -21.85 3 0 9.37 -999 ? CL CL A 127 >PHE~B 97 21.54 11.07 -18.54 19.74 12.34 -20.25 20.64 11.71 -19.39 3 0 12.26 -999 ? CL CL A 127 >ASN~B 98 26.92 7.63 -17.56 25.30 6.43 -18.23 26.11 7.03 -17.90 2 0 11.69 -999 ? CL CL A 127 >ARG~B 99 26.82 10.87 -10.30 24.77 13.15 -10.85 25.80 12.01 -10.58 2 0 10.96 -999 ? CL CL A 127 >GLY~B 100 31.68 9.18 -12.94 31.08 9.52 -12.45 31.38 9.35 -12.70 1 0 8.74 -999 ? CL CL A 127 >ALA^B 101 32.08 7.58 -9.52 30.77 6.91 -9.19 31.42 7.24 -9.36 2 0 8.62 -999 ? O4 PGE B 127 >GLU^B 102 36.41 7.16 -8.18 38.20 8.11 -7.65 37.30 7.64 -7.92 2 0 -3.73 -999 ? O4 PGE B 127s >VAL^B 103 33.38 3.08 -4.83 31.54 2.60 -5.97 32.46 2.84 -5.40 3 0 5.63 -999 ? C5 PGE B 127 >TYR^B 104 36.88 0.56 -0.81 38.58 -0.71 1.00 37.73 -0.07 0.10 3 0 -4.18 -999 ? C4 PGE B 127s >TRP^B 105 30.89 -3.24 -0.92 30.29 -3.56 -4.76 30.59 -3.40 -2.84 3 0 10.34 -999 ? C5 PGE B 127 >PRO~B 106 34.63 -3.44 3.68 35.88 -3.56 1.82 35.25 -3.50 2.75 3 0 9.01 -999 ? C4 PGE B 127 >ARG~B 107 41.64 -6.70 4.42 43.18 -9.33 4.06 42.41 -8.01 4.24 2 0 14.00 -999 ? C3 PGE B 127 >HIS~B 108 37.17 -10.42 5.55 39.19 -10.77 5.97 38.18 -10.59 5.76 3 0 15.70 -999 ? C3 PGE B 127 >VAL~B 109 32.54 -8.10 2.46 31.68 -6.14 2.97 32.11 -7.12 2.72 3 0 13.21 -999 ? O2 EDO B 128 >THR~B 110 33.92 -8.50 -1.14 35.99 -7.92 -1.07 34.95 -8.21 -1.11 2 0 11.99 -999 ? C4 PGE B 127 >ASN~B 111 34.00 -13.27 -0.06 36.07 -13.63 -0.42 35.04 -13.45 -0.24 2 0 17.50 -999 ? C3 PGE B 127 >ASN~B 112 29.25 -11.16 1.15 29.78 -12.32 2.86 29.51 -11.74 2.01 2 0 17.34 -999 ? C2 EDO B 128 >VAL~B 113 29.36 -9.23 -2.93 29.80 -7.09 -3.20 29.58 -8.16 -3.06 3 0 14.83 -999 ? C5 PGE B 127 >VAL~B 114 30.93 -11.50 -5.64 32.98 -12.02 -6.31 31.95 -11.76 -5.97 3 0 17.42 -999 ? C5 PGE B 127 >ASN~B 115 28.69 -15.06 -3.12 30.44 -16.12 -2.53 29.57 -15.59 -2.83 2 0 21.57 -999 ? C4 PGE B 127 >ALA~B 116 25.66 -12.25 -4.97 25.34 -10.97 -4.24 25.50 -11.61 -4.60 2 0 17.28 -999 ? C6 PGE A 128 >MET?B 117 26.83 -11.11 -8.43 29.92 -8.22 -8.68 28.38 -9.66 -8.55 2 0 15.81 -999 ? C5 PGE B 127 >ARG~B 118 30.16 -17.29 -8.26 33.02 -16.23 -7.62 31.59 -16.76 -7.94 2 0 21.73 -999 ? C4 PGE B 127 >SER~B 119 24.13 -15.87 -8.58 23.08 -14.70 -6.71 23.61 -15.29 -7.64 2 0 21.63 -999 ? C6 PGE A 128 >MET?B 120 22.77 -12.97 -10.69 22.31 -9.71 -8.08 22.54 -11.34 -9.39 2 0 17.92 -999 ? C6 PGE A 128 >MET?C 1 49.69 38.55 36.98 46.39 39.28 36.69 48.04 38.91 36.83 2 0 16.03 -999 ? O1 PGE D 127 >ILE^C 2 50.56 35.20 33.65 51.73 34.53 33.21 51.15 34.86 33.43 3 0 19.42 -999 ? O1 PGE D 127 >LYS^C 3 46.53 36.03 31.56 41.18 39.51 31.42 43.85 37.77 31.49 2 0 12.05 -999 ? O1 PGE D 127 >LYS^C 4 45.82 33.89 28.51 51.15 33.34 27.59 48.49 33.62 28.05 2 0 20.59 -999 ? O1 PGE D 127 >GLU^C 5 41.64 35.93 27.03 40.65 37.37 28.20 41.15 36.65 27.61 2 0 11.97 -999 ? C4 PGE D 127 >GLY^C 6 40.40 32.93 23.81 39.95 32.71 24.51 40.18 32.82 24.16 1 0 13.84 -999 ? O2 PGE D 127 >PRO~C 7 37.60 32.66 20.56 37.66 32.06 22.70 37.63 32.36 21.63 3 0 13.49 -999 ? O2 PGE D 127 >GLY~C 8 35.66 29.53 25.38 36.33 29.87 25.49 35.99 29.70 25.44 1 0 9.97 -999 ? O2 PGE D 127 >TRP^C 9 40.26 28.94 24.80 43.78 30.19 26.01 42.02 29.57 25.41 3 0 14.19 -999 ? O1 PGE D 127 >ARG^C 10 38.55 33.64 32.03 36.73 34.50 34.40 37.64 34.07 33.22 2 0 5.19 -999 ? O1 PGE D 127 >ILE^C 11 44.97 29.89 31.94 45.68 28.60 31.91 45.32 29.24 31.93 3 0 14.14 -999 ? O1 PGE D 127 >ILE^C 12 43.77 34.58 35.21 42.99 35.79 35.02 43.38 35.18 35.12 3 0 11.75 -999 ? O1 PGE D 127 >PHE^C 13 50.05 33.09 38.10 51.80 33.41 40.25 50.93 33.25 39.17 3 0 19.50 -999 ? O1 PGE D 127 >ASP~C 14 46.33 36.61 40.44 46.29 38.43 41.55 46.31 37.52 40.99 2 0 16.87 -999 ? O1 PGE D 127 >SER~C 15 50.89 36.33 42.09 52.23 38.28 41.61 51.56 37.30 41.85 2 0 22.13 -999 ? O1 PGE D 127 >SER~C 16 49.22 38.50 44.73 46.98 39.22 44.15 48.10 38.86 44.44 2 0 18.87 -999 ? O1 PGE D 127 >ARG~C 17 44.35 36.11 45.38 42.22 33.91 45.10 43.28 35.01 45.24 2 0 14.56 -999 ? O1 PGE D 127 >ASN~C 19 45.44 30.01 49.26 44.98 27.94 49.58 45.21 28.97 49.42 2 0 20.21 -999 ? O1 PGE D 127 >PHE~C 20 42.42 28.81 46.21 41.62 27.04 48.19 42.02 27.93 47.20 3 0 16.60 -999 ? O1 PGE D 127 >SER~C 21 46.57 31.83 42.66 48.72 30.81 42.77 47.64 31.32 42.72 2 0 18.65 -999 ? O1 PGE D 127 >THR^C 22 45.47 30.31 39.38 46.86 29.24 38.13 46.16 29.77 38.76 2 0 15.66 -999 ? O1 PGE D 127 >LEU^C 23 41.34 31.83 37.61 39.57 32.45 36.49 40.46 32.14 37.05 3 0 8.82 -999 ? O1 PGE D 127 >ILE^C 24 41.39 26.65 34.79 41.84 25.40 35.20 41.61 26.03 35.00 3 0 11.73 -999 ? O1 PGE D 127 >GLY^C 25 37.83 28.86 32.95 38.32 28.46 32.46 38.08 28.66 32.70 1 0 7.28 -999 ? O1 PGE D 127 >GLY~C 26 35.50 27.73 30.21 35.30 28.44 30.71 35.40 28.08 30.46 1 0 7.61 -999 ? C1 PGE D 127 >THR~C 28 30.13 29.00 31.69 28.90 27.55 30.74 29.51 28.27 31.21 2 0 -5.83 -999 ? O2 PGE D 127s >TRP^C 29 32.81 25.51 32.59 36.66 24.99 33.16 34.73 25.25 32.87 3 0 7.71 -999 ? C1 EDO C 127 >ALA^C 30 35.75 29.20 36.36 36.02 30.72 36.28 35.89 29.96 36.32 2 0 4.74 -999 ? O1 PGE D 127 >ILE^C 31 37.35 26.11 39.57 37.04 24.74 39.22 37.19 25.42 39.39 3 0 10.00 -999 ? O1 PGE D 127 >GLU^C 32 39.86 30.98 42.33 39.89 32.23 44.08 39.88 31.60 43.21 2 0 12.17 -999 ? O1 PGE D 127 >LEU^C 33 44.04 25.72 40.64 42.89 24.49 39.28 43.47 25.10 39.96 3 0 14.69 -999 ? O1 PGE D 127 >ASP~C 34 46.30 25.72 45.91 46.47 23.62 46.00 46.38 24.67 45.96 2 0 20.06 -999 ? C1 EDO C 127 >SER~C 36 50.22 22.31 43.78 50.22 20.17 44.90 50.22 21.24 44.34 2 0 18.05 -999 ? O1 EDO C 128 >GLU~C 37 44.97 21.60 43.65 43.23 22.57 44.40 44.10 22.08 44.02 2 0 16.43 -999 ? C1 EDO C 127 >TRP~C 38 50.13 26.35 37.81 47.84 26.27 34.65 48.99 26.31 36.23 3 0 18.25 -999 ? O1 PGE D 127 >LYS~C 39 51.33 22.15 38.72 55.91 19.47 39.57 53.62 20.81 39.15 2 0 19.04 -999 ? O1 EDO C 128 >ILE~C 40 49.06 17.95 39.93 48.95 16.98 40.96 49.00 17.46 40.44 3 0 13.70 -999 ? O1 EDO C 128 >LEU~C 41 46.13 20.86 36.42 44.38 21.17 35.17 45.25 21.02 35.80 3 0 13.98 -999 ? C1 EDO C 127 >VAL~C 42 49.60 21.00 33.75 50.56 22.90 33.34 50.08 21.95 33.54 3 0 18.11 -999 ? O1 EDO C 128 >GLU~C 43 53.65 18.27 35.62 54.56 17.87 37.48 54.10 18.07 36.55 2 0 16.79 -999 ? O1 EDO C 128 >VAL~C 44 48.67 15.54 33.63 47.04 14.82 34.93 47.86 15.18 34.28 3 0 11.03 -999 ? O1 EDO C 128 >VAL~C 45 47.26 17.40 30.62 45.75 18.97 30.35 46.50 18.18 30.49 3 0 14.22 -999 ? C1 EDO C 128 >MET?C 46 50.71 17.58 28.88 51.81 20.65 28.09 51.26 19.11 28.49 2 0 19.38 -999 ? C1 EDO C 128 >GLU~C 47 51.35 11.61 30.59 53.18 11.03 29.71 52.26 11.32 30.15 2 0 13.54 -999 ? O1 EDO C 128 >LEU~C 48 46.19 13.56 28.59 45.03 12.45 30.08 45.61 13.00 29.33 3 0 10.38 -999 ? C1 EDO C 128 >CYH~C 49 48.28 15.30 24.95 47.39 17.76 25.52 47.84 16.53 25.23 2 0 16.72 -999 ? C1 EDO C 128 >ASP~C 50 52.78 13.45 25.29 53.94 15.23 25.41 53.36 14.34 25.35 2 0 18.42 -999 ? C1 EDO C 128 >GLN~C 51 50.26 9.16 26.91 49.36 8.66 28.77 49.81 8.91 27.84 2 0 10.59 -999 ? C1 EDO C 128 >TYR~C 52 45.23 12.63 21.30 43.72 13.22 19.00 44.48 12.92 20.15 3 0 17.49 -999 ? C1 EDO C 128 >LYS~C 53 49.54 12.41 19.68 51.53 16.83 22.31 50.53 14.62 20.99 2 0 19.90 -999 ? C1 EDO C 128 >VAL~C 55 47.87 7.14 19.39 46.24 6.65 20.90 47.06 6.89 20.15 3 0 16.60 -999 ? C1 EDO C 128 >LYS~C 56 46.42 9.52 16.77 45.82 15.51 14.66 46.12 12.51 15.72 2 0 19.14 -999 ? C1 PGE B 127 >GLU~C 57 49.92 10.35 13.42 48.58 11.83 12.71 49.25 11.09 13.06 2 0 16.42 -999 ? C1 PGE B 127 >GLN~C 58 49.39 3.90 15.29 50.29 3.32 13.43 49.84 3.61 14.36 2 0 16.64 -999 ? C1 PGE B 127 >LEU~C 59 42.94 6.84 15.43 42.66 7.07 17.58 42.80 6.95 16.50 3 0 15.72 -999 ? O2 EDO B 128 >MET?C 60 41.30 4.41 11.91 42.74 0.54 11.19 42.02 2.47 11.55 2 0 12.90 -999 ? C3 PGE B 127 >GLY~C 61 38.17 6.19 10.75 38.60 6.30 11.43 38.39 6.24 11.09 1 0 9.21 -999 ? O2 EDO B 128 >ASP~C 62 34.34 7.07 13.47 33.50 5.12 13.07 33.92 6.10 13.27 2 0 6.02 -999 ? O2 EDO B 128 >GLU~C 63 39.71 3.63 17.15 41.53 2.60 16.83 40.62 3.12 16.99 2 0 14.69 -999 ? O2 EDO B 128 >ASP~C 64 36.12 6.48 20.38 34.67 7.79 19.46 35.40 7.13 19.92 2 0 12.44 -999 ? O2 EDO B 128 >ILE^C 65 41.59 7.24 21.79 42.34 7.30 22.29 41.97 7.27 22.04 3 0 13.97 -999 ? O2 EDO C 128 >THR^C 66 39.67 7.48 26.01 37.69 7.50 26.93 38.68 7.49 26.47 2 0 9.37 -999 ? O2 EDO C 128 >LEU^C 67 43.81 8.69 27.89 45.27 8.02 26.44 44.54 8.36 27.16 3 0 9.47 -999 ? C1 EDO C 128 >GLU^C 68 39.41 7.47 31.83 38.07 5.86 32.29 38.74 6.67 32.06 2 0 -3.95 -999 ? O2 EDO C 128s >LEU^C 69 45.81 10.26 33.46 47.95 10.24 33.78 46.88 10.25 33.62 3 0 6.86 -999 ? O1 EDO C 128 >GLU^C 70 43.65 9.79 40.22 42.21 8.77 41.33 42.93 9.28 40.77 2 0 5.47 -999 ? O1 EDO C 128 >ARG~C 71 50.25 12.73 37.57 52.33 13.21 35.33 51.29 12.97 36.45 2 0 12.06 -999 ? O1 EDO C 128 >ARG~C 72 44.86 10.38 45.66 44.75 7.62 46.98 44.81 9.00 46.32 2 0 10.34 -999 ? O1 EDO C 128 >PRO~C 73 44.01 17.70 43.67 44.21 15.50 43.40 44.11 16.60 43.54 3 0 12.86 -999 ? O1 EDO C 128 >TRP^C 74 45.01 18.02 39.47 42.04 20.33 38.38 43.53 19.17 38.93 3 0 13.00 -999 ? C1 EDO C 127 >LEU^C 75 40.01 11.76 37.89 39.49 9.91 36.86 39.75 10.84 37.38 3 0 5.41 -999 ? C2 EDO C 128 >ALA^C 76 41.68 13.79 33.86 42.98 14.48 33.47 42.33 14.14 33.66 2 0 9.06 -999 ? C1 EDO C 128 >ILE^C 77 38.30 11.79 31.40 37.33 10.98 31.85 37.82 11.38 31.63 3 0 7.95 -999 ? O2 EDO C 128 >LEU^C 78 42.18 12.67 26.96 43.06 12.73 24.92 42.62 12.70 25.94 3 0 12.17 -999 ? C1 EDO C 128 >ASN^C 79 36.65 11.48 25.48 35.43 10.37 24.17 36.04 10.92 24.83 2 0 11.55 -999 ? O1 EDO C 127 >GLY^C 80 38.39 11.76 21.21 38.45 10.99 21.34 38.42 11.38 21.27 1 0 14.30 -999 ? O1 EDO C 127 >ASP^C 81 37.94 10.23 17.06 36.98 12.10 16.81 37.46 11.17 16.94 2 0 13.55 -999 ? O2 EDO B 128 >GLN~C 82 40.62 10.55 12.67 41.17 9.76 10.80 40.89 10.15 11.73 2 0 13.11 -999 ? C1 PGE B 127 >TYR~C 83 38.03 13.52 12.90 37.54 11.52 11.06 37.78 12.52 11.98 3 0 12.18 -999 ? O2 EDO B 128 >GLY^C 84 40.06 16.03 17.98 39.85 15.20 18.06 39.95 15.62 18.02 1 0 16.76 -999 ? O1 EDO C 127 >TRP^C 85 42.94 15.86 21.38 43.66 17.53 24.86 43.30 16.70 23.12 3 0 15.04 -999 ? O1 EDO C 127 >ASN^C 86 36.13 16.84 24.73 35.42 14.83 24.92 35.78 15.84 24.83 2 0 8.79 -999 ? O1 EDO C 127 >LEU^C 87 40.01 17.98 28.43 41.74 17.72 29.73 40.87 17.85 29.08 3 0 10.02 -999 ? O1 EDO C 127 >ARG^C 88 33.82 14.36 32.47 32.11 13.16 34.73 32.97 13.76 33.60 2 0 -4.35 -999 ? C2 EDO C 127s >LEU^C 89 39.26 18.43 34.83 41.02 19.03 33.80 40.14 18.73 34.31 3 0 8.44 -999 ? C1 EDO C 127 >ILE^C 90 36.80 14.41 38.19 35.67 13.49 38.27 36.23 13.95 38.23 3 0 7.18 -999 ? C2 EDO C 127 >LEU^C 91 38.99 19.17 40.99 40.49 20.38 42.00 39.74 19.77 41.49 3 0 11.33 -999 ? C2 EDO C 127 >SER~C 92 38.41 15.77 44.30 38.79 13.46 43.78 38.60 14.62 44.04 2 0 10.87 -999 ? C2 EDO C 128 >ALA~C 93 37.75 17.82 47.41 36.49 17.85 48.23 37.12 17.84 47.82 2 0 14.32 -999 ? C1 EDO D 128 >SER~C 94 40.88 17.61 49.53 42.40 19.10 48.31 41.64 18.36 48.92 2 0 17.66 -999 ? O1 EDO C 128 >GLY~C 95 40.44 19.54 52.78 39.80 19.76 52.29 40.12 19.65 52.54 1 0 20.31 -999 ? C1 EDO D 128 >LEU~C 96 39.33 22.96 55.90 38.22 23.61 57.62 38.78 23.28 56.76 3 0 23.46 -999 ? C1 EDO D 128 >PHE~C 97 40.16 26.43 53.37 40.34 27.40 55.99 40.25 26.91 54.68 3 0 22.22 -999 ? O1 PGE D 127 >ASN~C 98 40.99 21.93 48.49 42.81 23.09 48.56 41.90 22.51 48.53 2 0 19.00 -999 ? O2 EDO C 127 >ARG~C 99 34.18 24.94 45.37 33.28 26.57 47.87 33.73 25.75 46.62 2 0 14.39 -999 ? O1 PGE D 127 >GLY~C 100 35.57 19.50 44.65 35.23 20.23 44.68 35.40 19.86 44.67 1 0 10.91 -999 ? O2 EDO C 127 >ALA^C 101 34.63 20.29 41.12 35.28 21.65 40.76 34.95 20.97 40.94 2 0 8.28 -999 ? O2 EDO C 127 >GLU^C 102 32.93 16.82 38.68 31.36 15.41 38.52 32.15 16.11 38.60 2 0 -4.39 -999 ? C2 EDO C 127s >VAL^C 103 34.74 20.87 34.56 36.14 22.26 35.53 35.44 21.57 35.04 3 0 5.25 -999 ? C1 EDO C 127 >TYR^C 104 33.33 19.12 29.02 33.08 18.00 26.46 33.21 18.56 27.74 3 0 -4.95 -999 ? O1 EDO C 127s >TRP^C 105 37.83 24.64 28.55 40.68 23.98 31.15 39.25 24.31 29.85 3 0 10.35 -999 ? C1 EDO C 127 >PRO~C 106 34.32 23.09 24.17 35.26 21.19 24.98 34.79 22.14 24.57 3 0 9.54 -999 ? O1 EDO C 127 >ARG~C 107 35.55 17.34 18.90 36.23 14.48 18.16 35.89 15.91 18.53 2 0 15.20 -999 ? O1 EDO C 127 >HIS~C 108 35.05 24.26 20.01 33.62 24.95 21.39 34.33 24.61 20.70 3 0 13.82 -999 ? O1 EDO C 127 >VAL~C 109 39.14 24.59 22.73 37.92 25.66 24.17 38.53 25.12 23.45 3 0 13.61 -999 ? O1 EDO C 127 >THR~C 110 41.44 21.85 24.10 40.47 19.97 23.91 40.95 20.91 24.00 2 0 12.56 -999 ? O1 EDO C 127 >ASN~C 111 44.46 22.49 20.21 44.80 20.50 19.43 44.63 21.49 19.82 2 0 18.77 -999 ? O1 EDO C 127 >ASN~C 112 43.14 27.22 22.51 42.74 27.53 20.45 42.94 27.37 21.48 2 0 18.65 -999 ? O2 PGE D 127 >VAL~C 113 44.13 25.34 26.46 42.52 24.86 27.90 43.32 25.10 27.18 3 0 14.89 -999 ? C1 EDO C 127 >VAL~C 114 47.02 22.86 26.23 47.23 20.79 25.59 47.13 21.82 25.91 3 0 17.50 -999 ? O1 EDO C 127 >ASN~C 115 48.78 25.93 22.90 48.94 24.55 21.25 48.86 25.24 22.07 2 0 21.86 -999 ? O1 EDO C 127 >ALA~C 116 48.56 28.04 26.89 47.20 28.62 27.31 47.88 28.33 27.10 2 0 17.53 -999 ? O1 PGE D 127 >MET?C 117 49.51 25.58 29.62 46.76 22.61 30.85 48.13 24.09 30.23 2 0 15.87 -999 ? C1 EDO C 127 >ARG~C 118 54.18 22.27 24.91 51.83 20.22 24.46 53.00 21.24 24.68 2 0 20.83 -999 ? C1 EDO C 128 >SER~C 119 53.71 28.23 27.28 51.93 29.73 26.55 52.82 28.98 26.92 2 0 21.88 -999 ? O1 PGE D 127 >MET?C 120 53.40 29.10 31.00 49.22 29.91 31.73 51.31 29.51 31.36 2 0 17.80 -999 ? O1 PGE D 127 >MET?D 1 22.38 10.34 48.54 25.91 10.43 46.24 24.14 10.38 47.39 2 0 4.11 -999 ? C2 EDO D 128 >ILE^D 2 19.07 13.67 48.27 17.88 13.03 48.54 18.47 13.35 48.41 3 0 9.14 -999 ? O2 EDO D 128 >LYS^D 3 19.57 13.97 43.60 22.23 10.50 39.59 20.90 12.23 41.59 2 0 -3.20 -999 ? O2 EDO D 128s >LYS^D 4 17.45 16.33 41.52 12.96 16.78 44.38 15.21 16.56 42.95 2 0 13.32 -999 ? O2 EDO D 128 >GLU^D 5 18.85 14.47 37.33 20.41 13.12 36.92 19.63 13.80 37.12 2 0 6.32 -999 ? O1 EDO D 128 >GLY^D 6 17.14 17.77 34.42 17.99 17.95 34.54 17.56 17.86 34.48 1 0 12.12 -999 ? O1 EDO D 128 >PRO~D 7 16.58 18.08 30.14 18.11 18.72 31.62 17.35 18.40 30.88 3 0 13.52 -999 ? O2 EDO C 127 >GLY~D 8 21.38 21.31 31.85 21.09 20.88 32.43 21.23 21.09 32.14 1 0 9.90 -999 ? O2 EDO C 127 >TRP^D 9 18.16 21.61 35.05 16.80 20.25 38.48 17.48 20.93 36.76 3 0 13.02 -999 ? O2 EDO C 127 >ARG^D 10 24.67 16.71 37.83 27.65 15.89 38.17 26.16 16.30 38.00 2 0 -4.43 -999 ? O2 EDO C 127s >ILE^D 11 20.66 20.16 43.20 20.18 21.39 43.81 20.42 20.77 43.51 3 0 11.43 -999 ? O1 EDO D 128 >ILE^D 12 24.10 15.49 43.97 24.41 14.27 43.20 24.26 14.88 43.59 3 0 4.73 -999 ? C1 EDO D 128 >PHE^D 13 22.44 16.57 50.81 23.09 16.62 53.53 22.77 16.60 52.17 3 0 12.32 -999 ? O2 EDO D 128 >ASP~D 14 26.85 13.16 49.34 27.85 11.38 49.96 27.35 12.27 49.65 2 0 8.30 -999 ? C2 EDO D 128 >SER~D 15 24.70 12.94 53.69 23.36 10.89 54.03 24.03 11.91 53.86 2 0 11.99 -999 ? O2 EDO D 128 >SER~D 16 27.86 10.81 54.16 28.84 9.94 52.12 28.35 10.37 53.14 2 0 10.48 -999 ? C2 EDO D 128 >ARG~D 17 31.17 13.82 50.19 32.86 15.67 48.51 32.01 14.75 49.35 2 0 10.95 -999 ? C1 EDO D 128 >ASP~D 18 31.76 15.84 57.76 31.28 13.93 58.61 31.52 14.89 58.18 2 0 17.93 -999 ? C2 EDO D 128 >ASN~D 19 33.74 19.27 54.55 34.55 21.20 54.04 34.15 20.24 54.29 2 0 18.35 -999 ? C1 EDO D 128 >PHE~D 20 33.56 21.02 50.13 35.23 23.11 50.81 34.39 22.06 50.47 3 0 16.24 -999 ? O2 EDO C 127 >SER~D 21 28.29 17.67 50.94 27.11 18.73 52.77 27.70 18.20 51.86 2 0 13.72 -999 ? C1 EDO D 128 >THR^D 22 26.24 19.43 48.22 24.50 20.62 48.67 25.37 20.02 48.45 2 0 12.10 -999 ? C1 EDO D 128 >LEU^D 23 27.41 18.25 43.80 27.75 17.78 41.69 27.58 18.01 42.74 3 0 7.40 -999 ? C1 EDO D 128 >ILE^D 24 25.07 23.48 42.41 25.14 24.68 43.11 25.10 24.08 42.76 3 0 10.76 -999 ? O2 EDO C 127 >GLY^D 25 25.92 21.61 38.34 25.24 21.97 38.44 25.58 21.79 38.39 1 0 6.22 -999 ? O2 EDO C 127 >GLY~D 26 25.25 22.93 34.88 25.74 22.19 35.00 25.49 22.56 34.94 1 0 6.82 -999 ? O2 EDO C 127 >GLU~D 27 25.72 20.97 29.05 24.48 19.25 29.14 25.10 20.11 29.09 2 0 7.73 -999 ? O1 EDO C 127 >THR~D 28 29.76 21.73 31.58 29.94 23.23 30.05 29.85 22.48 30.81 2 0 6.22 -999 ? O1 EDO C 127 >TRP^D 29 28.94 25.22 34.39 26.92 25.42 37.73 27.93 25.32 36.06 3 0 7.51 -999 ? C1 PGE D 127 >ALA^D 30 29.77 21.17 38.85 29.48 19.68 38.96 29.63 20.43 38.90 2 0 4.02 -999 ? O2 EDO C 127 >ILE^D 31 31.40 24.06 42.26 31.32 25.44 41.89 31.36 24.75 42.07 3 0 9.52 -999 ? O2 EDO C 127 >GLU^D 32 31.80 18.90 45.39 33.07 17.50 46.32 32.43 18.20 45.86 2 0 10.85 -999 ? C1 EDO D 128 >LEU^D 33 28.08 24.10 48.10 27.61 25.47 46.49 27.85 24.79 47.29 3 0 13.89 -999 ? O2 EDO C 127 >ASP~D 34 30.65 23.76 53.12 30.66 25.84 53.50 30.65 24.80 53.31 2 0 19.70 -999 ? C1 EDO D 128 >SER~D 36 26.55 27.31 54.95 28.86 28.07 55.31 27.71 27.69 55.13 2 0 21.14 -999 ? O1 PGE D 127 >GLU~D 37 29.86 28.07 50.91 31.47 27.11 50.02 30.67 27.59 50.47 2 0 16.11 -999 ? O1 PGE D 127 >TRP~D 38 21.83 23.55 51.01 20.76 23.53 47.24 21.29 23.54 49.13 3 0 15.41 -999 ? C1 EDO D 128 >LYS~D 39 21.90 27.53 52.58 20.20 24.57 57.85 21.05 26.05 55.22 2 0 22.00 -999 ? C1 EDO D 128 >ILE~D 40 24.37 31.74 52.08 25.21 32.63 52.75 24.79 32.18 52.41 3 0 18.92 -999 ? O1 PGE D 127 >LEU~D 41 23.50 29.19 47.29 23.63 29.06 45.12 23.56 29.12 46.20 3 0 14.22 -999 ? C1 PGE D 127 >VAL~D 42 19.19 29.06 48.15 18.19 27.16 48.64 18.69 28.11 48.40 3 0 18.98 -999 ? C1 PGE D 127 >GLU~D 43 17.84 31.32 52.53 18.44 31.56 54.53 18.14 31.44 53.53 2 0 23.69 -999 ? C2 PGE D 127 >VAL~D 44 19.85 34.53 47.78 21.89 35.26 47.46 20.87 34.90 47.62 3 0 16.55 -999 ? C2 PGE D 127 >VAL~D 45 18.42 32.87 44.72 19.04 31.29 43.41 18.73 32.08 44.07 3 0 15.14 -999 ? C2 PGE D 127 >MET?D 46 14.87 32.76 46.22 13.92 29.31 48.72 14.40 31.03 47.47 2 0 22.13 -999 ? C2 PGE D 127 >GLU~D 47 16.05 38.68 48.09 14.21 39.36 48.93 15.13 39.02 48.51 2 0 20.54 -999 ? C1 TRS D 129 >LEU~D 48 17.56 36.93 42.77 19.45 37.98 42.87 18.50 37.46 42.82 3 0 14.08 -999 ? C1 TRS D 129 >CYH~D 49 13.41 35.24 42.04 11.96 32.96 41.37 12.69 34.10 41.70 2 0 15.33 -999 ? O1 TRS D 129 >ASP~D 50 10.80 37.01 45.78 10.37 35.09 46.65 10.58 36.05 46.21 2 0 19.85 -999 ? O1 TRS D 129 >GLN~D 51 13.81 41.24 45.00 15.67 42.14 45.44 14.74 41.69 45.22 2 0 17.10 -999 ? C1 TRS D 129 >TYR~D 52 12.54 38.08 37.51 11.66 37.49 34.88 12.10 37.78 36.19 3 0 9.34 -999 ? O1 TRS D 129 >LYS~D 53 8.60 38.30 39.84 7.89 33.20 43.09 8.24 35.75 41.46 2 0 18.38 -999 ? O1 TRS D 129 >VAL~D 55 8.66 43.61 38.48 10.64 44.24 39.13 9.65 43.92 38.81 3 0 13.46 -999 ? O1 TRS D 129 >LYS~D 56 8.43 41.15 35.60 7.28 35.24 34.00 7.86 38.19 34.80 2 0 12.07 -999 ? O1 TRS D 129 >GLU~D 57 3.37 40.45 35.46 3.39 39.40 33.62 3.38 39.93 34.54 2 0 14.67 -999 ? O1 TRS D 129 >GLN~D 58 5.50 46.77 36.96 3.50 47.24 36.48 4.50 47.00 36.72 2 0 17.58 -999 ? O1 TRS D 129 >LEU~D 59 9.68 44.03 32.08 11.44 43.79 33.34 10.56 43.91 32.71 3 0 8.95 -999 ? O1 TRS D 129 >MET?D 60 8.08 46.38 28.48 6.46 50.12 28.92 7.27 48.25 28.70 2 0 15.05 -999 ? O1 TRS D 129 >GLY~D 61 8.92 44.43 25.35 9.18 44.35 26.14 9.05 44.39 25.75 1 0 10.09 -999 ? O1 TRS D 129 >ASP~D 62 13.34 43.03 24.11 13.98 44.91 23.23 13.66 43.97 23.67 2 0 -7.75 -999 ? N TRS D 129s >GLU~D 63 13.26 46.95 30.35 11.96 48.11 31.51 12.61 47.53 30.93 2 0 10.47 -999 ? O1 TRS D 129 >ASP~D 64 17.86 43.82 29.87 18.03 42.54 28.17 17.94 43.18 29.02 2 0 2.71 -999 ? N TRS D 129s >ILE^D 65 15.41 43.44 34.97 14.70 42.90 35.98 15.05 43.17 35.47 3 0 8.12 -999 ? O1 TRS D 129 >THR^D 66 19.83 43.06 36.12 21.74 43.04 35.16 20.78 43.05 35.64 2 0 7.43 -999 ? O3 TRS D 129 >LEU^D 67 18.62 41.76 40.47 16.73 42.67 40.70 17.68 42.22 40.59 3 0 12.16 -999 ? C1 TRS D 129 >GLU^D 68 24.38 42.81 39.67 25.89 44.11 39.02 25.13 43.46 39.34 2 0 11.62 -999 ? C4 PGE D 127 >LEU^D 69 21.56 40.09 45.62 20.48 40.13 47.49 21.02 40.11 46.56 3 0 16.98 -999 ? C2 PGE D 127 >GLU^D 70 28.39 40.58 47.93 30.09 41.53 47.12 29.24 41.05 47.52 2 0 15.24 -999 ? O1 PGE D 127 >ARG^D 71 22.29 36.58 52.12 19.35 37.10 51.35 20.82 36.84 51.73 2 0 20.81 -999 ? C2 PGE D 127 >ARG~D 72 31.96 37.47 53.67 33.46 39.75 52.24 32.71 38.61 52.95 2 0 18.81 -999 ? O1 PGE D 127 >PRO~D 73 29.82 32.04 50.83 29.74 34.28 50.77 29.78 33.16 50.80 3 0 16.06 -999 ? O1 PGE D 127 >TRP^D 74 26.43 32.00 48.54 27.49 29.76 45.50 26.96 30.88 47.02 3 0 13.22 -999 ? O1 PGE D 127 >LEU^D 75 28.66 38.30 43.93 28.21 40.17 42.96 28.44 39.24 43.44 3 0 11.35 -999 ? O1 PGE D 127 >ALA^D 76 24.47 36.48 42.55 23.31 35.84 43.31 23.89 36.16 42.93 2 0 11.82 -999 ? C2 PGE D 127 >ILE^D 77 24.74 38.69 38.43 25.71 39.49 38.03 25.22 39.09 38.23 3 0 8.30 -999 ? C4 PGE D 127 >LEU^D 78 18.86 37.73 38.59 16.74 37.81 37.96 17.80 37.77 38.27 3 0 9.56 -999 ? C1 TRS D 129 >ASN^D 79 21.21 39.13 33.46 21.07 40.21 31.65 21.14 39.67 32.56 2 0 -3.32 -999 ? O3 TRS D 129s >GLY^D 80 16.78 38.77 31.98 16.85 39.56 32.16 16.81 39.16 32.07 1 0 -3.56 -999 ? O1 TRS D 129s >ASP^D 81 13.83 40.34 28.97 13.82 38.45 28.00 13.82 39.40 28.48 2 0 -3.53 -999 ? O1 TRS D 129s >GLN~D 82 8.59 40.24 28.79 6.83 41.24 28.10 7.71 40.74 28.44 2 0 10.46 -999 ? O1 TRS D 129 >TYR~D 83 9.73 37.06 27.00 8.15 38.91 25.61 8.94 37.99 26.30 3 0 8.64 -999 ? O1 TRS D 129 >GLY^D 84 13.17 34.66 31.34 13.31 35.46 31.28 13.24 35.06 31.31 1 0 6.89 -999 ? O1 TRS D 129 >TRP^D 85 14.14 34.87 35.53 16.29 32.98 38.23 15.22 33.93 36.88 3 0 10.14 -999 ? C1 TRS D 129 >ASN^D 86 20.93 33.82 32.40 21.59 35.82 32.08 21.26 34.82 32.24 2 0 5.21 -999 ? C3 TRS D 129 >LEU^D 87 21.33 32.55 37.70 21.30 32.85 39.85 21.32 32.70 38.78 3 0 9.86 -999 ? C2 PGE D 127 >ARG^D 88 28.52 36.12 35.72 31.36 37.29 35.85 29.94 36.71 35.78 2 0 -4.59 -999 ? C4 PGE D 127s >LEU^D 89 26.67 31.86 41.22 24.65 31.36 41.79 25.66 31.61 41.50 3 0 8.84 -999 ? C1 PGE D 127 >ILE^D 90 31.04 35.76 41.85 31.88 35.72 40.74 31.46 35.74 41.29 3 0 7.13 -999 ? O1 PGE D 127 >LEU^D 91 31.50 30.76 44.93 31.09 29.41 46.62 31.30 30.09 45.77 3 0 11.19 -999 ? O1 PGE D 127 >SER~D 92 34.33 33.45 47.53 36.09 32.46 48.93 35.21 32.95 48.23 2 0 14.64 -999 ? O1 PGE D 127 >ALA~D 93 35.57 36.45 45.54 34.71 37.49 44.92 35.14 36.97 45.23 2 0 11.49 -999 ? O1 PGE D 127 >SER~D 94 37.47 37.58 48.69 37.19 36.02 50.54 37.33 36.80 49.61 2 0 16.86 -999 ? O1 PGE D 127 >GLY~D 95 40.14 35.00 47.75 39.73 35.00 48.49 39.94 35.00 48.12 1 0 15.45 -999 ? O1 PGE D 127 >LEU~D 96 39.79 34.85 52.49 40.89 36.72 52.89 40.34 35.79 52.69 3 0 19.94 -999 ? O1 PGE D 127 >PHE~D 97 38.01 32.03 54.82 38.64 33.88 56.77 38.33 32.96 55.79 3 0 21.87 -999 ? O1 PGE D 127 >ASN~D 98 35.70 27.84 50.56 35.06 26.62 52.20 35.38 27.23 51.38 2 0 18.59 -999 ? O1 PGE D 127 >ARG~D 99 38.25 25.33 43.96 40.55 23.41 44.68 39.40 24.37 44.32 2 0 14.97 -999 ? O2 EDO C 127 >GLY~D 100 36.76 30.59 44.59 36.93 29.81 44.39 36.85 30.20 44.49 1 0 11.03 -999 ? O1 PGE D 127 >ALA^D 101 34.51 29.74 41.62 33.81 28.45 41.88 34.16 29.09 41.75 2 0 8.36 -999 ? O1 PGE D 127 >GLU^D 102 33.81 33.27 38.88 34.69 34.74 37.66 34.25 34.01 38.27 2 0 -4.45 -999 ? O1 PGE D 127s >VAL^D 103 29.28 29.47 37.54 29.09 28.03 39.19 29.19 28.75 38.37 3 0 5.47 -999 ? C1 PGE D 127 >TYR^D 104 25.96 31.39 33.00 24.18 32.48 31.22 25.07 31.93 32.11 3 0 4.31 -999 ? C3 PGE D 127 >TRP^D 105 22.59 25.84 35.84 22.73 26.45 39.70 22.66 26.14 37.77 3 0 10.61 -999 ? C1 PGE D 127 >PRO~D 106 21.46 27.83 30.40 21.50 29.58 31.74 21.48 28.70 31.07 3 0 9.14 -999 ? C3 PGE D 127 >ARG~D 107 15.75 32.73 27.96 15.25 35.79 28.09 15.50 34.26 28.02 2 0 -4.21 -999 ? O1 TRS D 129s >HIS~D 108 14.13 28.92 28.90 13.40 30.33 27.54 13.76 29.63 28.22 3 0 9.95 -999 ? C2 TRS D 129 >VAL~D 109 17.05 26.15 33.09 18.91 25.12 32.51 17.98 25.63 32.80 3 0 13.77 -999 ? O2 PGE D 127 >THR~D 110 17.09 28.64 35.97 17.58 30.58 35.20 17.34 29.61 35.59 2 0 10.73 -999 ? C1 TRS D 129 >ASN~D 111 12.30 28.18 35.41 10.56 29.22 36.04 11.43 28.70 35.72 2 0 14.35 -999 ? O1 TRS D 129 >ASN~D 112 14.40 23.33 35.97 13.13 23.32 34.28 13.77 23.33 35.12 2 0 17.53 -999 ? C2 TRS D 129 >VAL~D 113 16.91 24.97 39.37 19.03 25.47 39.10 17.97 25.22 39.24 3 0 14.59 -999 ? O2 EDO C 127 >VAL~D 114 14.81 27.37 41.45 14.10 29.41 41.32 14.45 28.39 41.39 3 0 17.02 -999 ? C1 TRS D 129 >ASN~D 115 11.12 24.26 40.56 9.82 25.65 39.56 10.47 24.95 40.06 2 0 19.18 -999 ? O1 TRS D 129 >ALA~D 116 14.43 22.13 42.76 15.60 21.67 41.93 15.02 21.90 42.34 2 0 14.55 -999 ? O1 EDO D 128 >MET?D 117 15.85 24.42 45.45 18.55 27.45 44.18 17.20 25.94 44.81 2 0 16.34 -999 ? C2 PGE D 127 >ARG~D 118 9.97 27.67 45.05 10.43 30.73 44.79 10.19 29.20 44.92 2 0 19.68 -999 ? O1 TRS D 129 >SER~D 119 11.52 21.52 47.05 12.39 20.40 45.08 11.95 20.96 46.07 2 0 16.10 -999 ? O2 EDO D 128 >MET?D 120 14.79 20.68 48.78 17.83 20.14 46.31 16.31 20.41 47.55 2 0 12.91 -999 ? O2 EDO D 128 >TRP~D 121 13.63 26.70 52.73 17.55 26.85 53.22 15.59 26.78 52.97 3 0 21.99 -999 ? O2 EDO D 128 >ASP~D 122 9.81 21.97 51.60 9.62 24.04 51.18 9.71 23.01 51.39 2 0 22.29 -999 ? O2 EDO D 128