REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 19-JUL-07 2QNU COMPND UNCHARACTERIZED PROTEIN PA0076; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA PAO1; SOURCE 3 ORGANISM_TAXID: 208964; SOURCE 4 STRAIN: PAO1, 1C, PRS 101, LMG 12228; SOURCE 5 ATCC: 15692; SOURCE 6 GENE: PA0076; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: P11 AUTHOR E.V.FILIPPOVA,M.CHRUSZCZ,T.SKARINA,O.KAGAN,M.CYMBOROWSKI, AUTHOR 2 A.SAVCHENKO,A.M.EDWARDS,A.JOACHIMIAK,W.MINOR,MIDWEST CENTER AUTHOR 3 FOR STRUCTURAL GENOMICS (MCSG) HET MLZ A 9 10 HET MSE A 37 8 HET MSE A 77 8 HET MSE A 196 8 HET MLZ B 9 10 HET MSE B 37 8 HET MSE B 77 8 HET MSE B 196 8 HET ACT A 227 4 HET ACT B 227 4 HET ACT A 228 4 HET PGE A 229 10 SITE 1 AC1 8 HIS A 182 LEU A 195 ARG A 197 HOH A 262 SITE 1 AC2 8 GLN A 150 SER A 160 ALA A 171 LEU A 172 SITE 1 AC3 2 LEU A 53 ALA B 189 SITE 1 AC4 4 VAL A 4 ALA A 137 LEU A 139 HOH A 231 >VAL.A 4 44.71 49.84 40.73 46.80 49.90 39.94 45.75 49.87 40.34 3 0 -4.70 -999 ? O1 PGE A 229s >GLY^A 5 43.41 46.25 41.17 43.96 46.35 40.46 43.69 46.30 40.81 1 0 6.34 -999 ? C3 PGE A 229 >PHE^A 6 45.17 41.64 41.68 44.66 40.34 44.13 44.92 40.99 42.90 3 0 8.24 -999 ? N MLZ A 9 >TYR^A 7 40.26 39.08 37.17 38.80 36.83 36.47 39.53 37.95 36.82 3 0 6.25 -999 ? N MLZ A 9 >GLY^A 8 43.22 36.40 37.32 43.23 36.42 38.15 43.23 36.41 37.74 1 0 2.41 -999 ? N MLZ A 9 >LEU.A 10 48.08 34.09 42.23 48.26 36.25 42.60 48.17 35.17 42.41 3 0 4.04 -999 ? C MLZ A 9 >ALA.A 11 50.30 30.11 41.59 51.78 29.93 41.31 51.04 30.02 41.45 2 0 6.43 -999 ? OXT ACT A 228 >GLY.A 12 49.74 30.35 45.33 49.15 30.41 44.80 49.45 30.38 45.07 1 0 7.77 -999 ? C MLZ A 9 >ARG.A 13 45.28 32.74 47.48 46.39 34.36 49.77 45.84 33.55 48.62 2 0 10.76 -999 ? C MLZ A 9 >GLY.A 14 43.51 27.60 43.61 43.33 28.40 43.62 43.42 28.00 43.61 1 0 6.20 -999 ? CE MLZ A 9 >ASP.A 15 39.47 30.14 43.40 37.63 30.31 42.31 38.55 30.22 42.86 2 0 6.01 -999 ? CE MLZ A 9 >PHE.A 16 39.10 33.00 38.40 39.17 31.94 35.87 39.14 32.47 37.14 3 0 3.89 -999 ? CE MLZ A 9 >VAL^A 17 41.48 36.12 42.62 43.47 35.38 43.18 42.48 35.75 42.90 3 0 5.61 -999 ? CA MLZ A 9 >SER^A 18 40.42 39.75 42.19 38.85 40.90 40.90 39.63 40.33 41.54 2 0 9.16 -999 ? N MLZ A 9 >ARG^A 19 40.94 41.75 46.92 40.82 38.81 47.81 40.88 40.28 47.37 2 0 11.55 -999 ? N MLZ A 9 >GLY.A 20 40.05 46.49 43.38 39.72 45.96 42.96 39.89 46.22 43.17 1 0 5.37 -999 ? C3 PGE A 229 >LEU.A 21 38.84 45.19 39.12 40.73 45.60 38.16 39.79 45.40 38.64 3 0 9.06 -999 ? C3 PGE A 229 >PRO~A 22 34.80 48.34 38.25 35.14 46.44 39.47 34.97 47.39 38.86 3 0 10.46 -999 ? C3 PGE A 229 >ASN~A 23 31.15 43.01 38.11 30.84 40.99 37.45 31.00 42.00 37.78 2 0 15.26 -999 ? N MLZ A 9 >THR~A 24 31.85 46.12 34.75 31.28 47.96 35.71 31.56 47.04 35.23 2 0 14.79 -999 ? O2 PGE A 229 >PHE~A 25 38.07 45.63 34.18 40.45 44.66 33.19 39.26 45.14 33.69 3 0 12.60 -999 ? N MLZ A 9 >VAL~A 26 36.13 41.95 35.22 36.76 41.13 37.20 36.44 41.54 36.21 3 0 10.92 -999 ? N MLZ A 9 >GLU~A 27 30.62 39.88 32.89 28.66 40.34 33.45 29.64 40.11 33.17 2 0 17.48 -999 ? CE MLZ A 9 >PRO~A 28 33.37 43.60 30.70 33.72 41.40 30.73 33.54 42.50 30.71 3 0 15.41 -999 ? N MLZ A 9 >TRP~A 29 40.62 40.92 32.60 42.51 42.57 29.63 41.56 41.74 31.12 3 0 10.31 -999 ? N MLZ A 9 >ASP~A 30 36.65 37.13 33.14 36.42 35.03 33.37 36.54 36.08 33.25 2 0 8.86 -999 ? CE MLZ A 9 >ALA~A 31 35.07 36.60 28.95 33.69 37.26 28.67 34.38 36.93 28.81 2 0 14.13 -999 ? CM MLZ A 9 >TRP~A 32 38.75 39.64 23.90 42.40 40.17 25.16 40.57 39.91 24.53 3 0 14.89 -999 ? N MLZ A 9 >LEU~A 33 41.10 36.49 29.31 42.80 37.62 29.84 41.95 37.05 29.57 3 0 9.02 -999 ? N MLZ A 9 >ALA~A 34 38.56 33.01 28.27 37.31 32.85 29.10 37.93 32.93 28.69 2 0 9.53 -999 ? CM MLZ A 9 >SER~A 35 37.52 33.06 24.61 35.41 34.11 24.50 36.47 33.59 24.56 2 0 14.53 -999 ? CM MLZ A 9 >GLY~A 36 40.99 33.95 23.50 40.79 33.34 24.08 40.89 33.64 23.79 1 0 14.17 -999 ? CM MLZ A 9 >MET?A 37 42.52 31.28 25.84 45.04 31.89 28.00 43.78 31.59 26.92 2 0 9.52 -999 ? CD MLZ A 9 >ARG~A 38 36.92 27.67 26.01 35.49 30.21 27.06 36.20 28.94 26.54 2 0 11.15 -999 ? CM MLZ A 9 >ALA~A 39 40.66 29.78 20.60 40.29 31.10 19.97 40.47 30.44 20.29 2 0 16.73 -999 ? CM MLZ A 9 >SER~A 40 44.44 29.85 20.93 45.21 30.59 23.15 44.83 30.22 22.04 2 0 13.12 -999 ? CH3 ACT A 228 >GLN~A 41 44.46 26.41 24.96 43.45 26.47 26.84 43.95 26.44 25.90 2 0 9.96 -999 ? CM MLZ A 9 >ASP~A 42 40.99 25.50 19.18 39.54 24.83 20.52 40.26 25.16 19.85 2 0 16.30 -999 ? CM MLZ A 9 >GLU~A 43 45.71 28.63 15.83 45.86 30.74 15.75 45.79 29.68 15.79 2 0 19.36 -999 ? CH3 ACT A 228 >LEU~A 44 48.82 26.69 19.54 49.51 28.64 18.85 49.17 27.66 19.20 3 0 15.34 -999 ? CH3 ACT A 228 >GLY~A 45 47.09 22.42 20.14 47.70 22.94 20.34 47.40 22.68 20.24 1 0 16.91 -999 ? CH3 ACT A 228 >ALA.A 46 50.15 20.52 21.36 50.73 19.27 20.63 50.44 19.90 20.99 2 0 17.47 -999 ? CH3 ACT A 228 >ALA~A 47 52.40 23.50 20.72 52.74 23.94 19.28 52.57 23.72 20.00 2 0 15.95 -999 ? CH3 ACT A 228 >TRP~A 48 47.53 27.91 23.46 47.67 27.73 27.38 47.60 27.82 25.42 3 0 10.27 -999 ? CH3 ACT A 228 >LEU~A 49 51.74 24.08 27.10 51.75 24.05 29.22 51.74 24.07 28.16 3 0 8.67 -999 ? CH3 ACT A 228 >ASP~A 50 55.99 25.12 24.22 57.33 23.68 25.07 56.66 24.40 24.64 2 0 11.45 -999 ? O ACT A 228 >ALA~A 51 54.09 29.16 23.41 53.13 29.19 22.20 53.61 29.17 22.81 2 0 11.67 -999 ? CH3 ACT A 228 >TYR~A 52 50.15 30.32 28.16 48.81 31.38 30.34 49.48 30.85 29.25 3 0 5.68 -999 ? CH3 ACT A 228 >LEU~A 53 55.15 28.40 29.45 54.25 27.12 30.92 54.70 27.76 30.19 3 0 -4.76 -999 ? O ACT A 228s >THR~A 54 57.40 31.77 27.06 58.40 30.23 25.91 57.90 31.00 26.48 2 0 8.53 -999 ? O ACT A 228 >SER~A 55 55.09 34.54 25.74 52.81 34.21 26.68 53.95 34.37 26.21 2 0 8.00 -999 ? CH3 ACT A 228 >PRO.A 56 55.64 38.52 24.21 55.49 37.64 26.29 55.56 38.08 25.25 3 0 11.29 -999 ? O ACT A 228 >LEU.A 57 54.53 41.00 30.59 55.38 39.95 32.22 54.96 40.48 31.41 3 0 10.02 -999 ? O ACT A 228 >TRP^A 58 51.08 39.93 25.63 52.82 41.52 22.48 51.95 40.72 24.05 3 0 13.29 -999 ? O ACT A 227 >ARG^A 59 54.56 48.02 28.77 57.51 48.39 29.40 56.03 48.20 29.09 2 0 15.40 -999 ? O ACT A 227 >PHE^A 60 46.14 46.25 28.54 45.14 45.57 31.09 45.64 45.91 29.81 3 0 13.93 -999 ? N MLZ A 9 >ALA^A 61 45.47 50.81 26.88 46.18 52.00 26.35 45.83 51.41 26.62 2 0 9.71 -999 ? O ACT A 227 >ILE^A 62 41.33 48.85 26.73 41.11 47.44 26.59 41.22 48.15 26.66 3 0 12.79 -999 ? O ACT A 227 >ALA.A 63 39.41 52.90 25.16 39.12 53.28 23.71 39.26 53.09 24.44 2 0 11.02 -999 ? OXT ACT A 227 >PRO.A 64 37.12 55.97 27.27 36.89 53.82 26.69 37.01 54.89 26.98 3 0 14.86 -999 ? OXT ACT A 227 >GLY.A 65 33.28 51.67 26.15 33.95 51.28 26.26 33.62 51.47 26.20 1 0 17.25 -999 ? OXT ACT A 227 >LEU.A 66 36.59 48.39 24.77 37.07 49.03 22.67 36.83 48.71 23.72 3 0 13.68 -999 ? OXT ACT A 227 >LEU.A 67 36.62 46.72 29.37 37.95 45.20 28.72 37.28 45.96 29.05 3 0 16.17 -999 ? N MLZ A 9 >GLY.A 68 32.66 49.30 30.64 33.14 49.49 29.96 32.90 49.39 30.30 1 0 17.18 -999 ? O2 PGE A 229 >GLY.A 69 32.53 53.11 30.46 33.15 52.73 30.73 32.84 52.92 30.59 1 0 16.90 -999 ? C1 PGE A 229 >GLU.A 70 35.42 53.85 34.41 33.79 52.46 34.76 34.60 53.15 34.58 2 0 13.04 -999 ? O2 PGE A 229 >ALA^A 71 39.22 53.61 29.97 40.12 54.77 29.57 39.67 54.19 29.77 2 0 14.02 -999 ? C1 PGE A 229 >VAL^A 72 41.60 50.84 31.17 40.56 48.98 31.72 41.08 49.91 31.44 3 0 12.42 -999 ? C1 PGE A 229 >THR^A 73 45.41 50.50 31.25 47.03 51.94 31.62 46.22 51.22 31.43 2 0 11.43 -999 ? O1 PGE A 229 >GLY^A 74 47.52 47.78 32.84 47.70 47.81 32.00 47.61 47.79 32.42 1 0 11.85 -999 ? O1 PGE A 229 >VAL^A 75 49.75 44.78 32.13 51.92 45.04 32.34 50.83 44.91 32.23 3 0 12.80 -999 ? O MLZ A 9 >VAL^A 76 48.71 41.12 31.55 47.31 40.22 30.09 48.01 40.67 30.82 3 0 9.87 -999 ? N MLZ A 9 >MET?A 77 51.08 38.14 32.15 53.95 37.39 35.22 52.51 37.77 33.69 2 0 6.91 -999 ? O ACT A 228 >PRO^A 78 52.20 34.80 29.54 50.83 35.07 31.34 51.52 34.93 30.44 3 0 5.68 -999 ? CH3 ACT A 228 >SER^A 79 49.92 32.67 34.72 49.67 33.54 37.07 49.80 33.10 35.90 2 0 2.68 -999 ? O MLZ A 9 >ILE^A 80 49.90 28.47 36.40 50.63 27.32 36.85 50.26 27.89 36.62 3 0 4.66 -999 ? OXT ACT A 228 >ASP^A 81 45.15 28.40 39.85 44.39 26.62 38.96 44.77 27.51 39.40 2 0 3.94 -999 ? NZ MLZ A 9 >ARG^A 82 49.48 25.93 45.08 51.20 23.38 44.93 50.34 24.65 45.01 2 0 11.81 -999 ? OXT ACT A 228 >VAL^A 83 46.35 23.25 40.81 44.40 22.31 40.85 45.37 22.78 40.83 3 0 7.80 -999 ? NZ MLZ A 9 >GLY^A 84 47.85 23.57 37.38 47.21 23.94 37.49 47.53 23.75 37.43 1 0 8.12 -999 ? CM MLZ A 9 >ARG^A 85 41.67 24.23 36.88 40.33 24.94 39.54 41.00 24.58 38.21 2 0 4.18 -999 ? NZ MLZ A 9 >TYR^A 86 48.26 26.95 32.16 50.46 25.24 32.65 49.36 26.10 32.40 3 0 5.85 -999 ? CH3 ACT A 228 >PHE^A 87 42.61 32.66 33.30 40.57 34.42 32.46 41.59 33.54 32.88 3 0 5.46 -999 ? CG MLZ A 9 >PRO^A 88 45.92 35.18 30.54 46.19 34.56 32.69 46.05 34.87 31.62 3 0 6.34 -999 ? N MLZ A 9 >LEU^A 89 48.31 37.26 36.70 48.16 37.84 38.78 48.24 37.55 37.74 3 0 3.53 -999 ? O MLZ A 9 >THR^A 90 46.24 41.11 35.04 44.83 41.59 33.45 45.54 41.35 34.24 2 0 8.29 -999 ? N MLZ A 9 >VAL^A 91 46.94 44.35 36.96 48.45 44.89 38.46 47.70 44.62 37.71 3 0 10.48 -999 ? O MLZ A 9 >ALA^A 92 44.60 47.09 35.77 43.44 46.51 35.09 44.02 46.80 35.43 2 0 10.56 -999 ? C1 PGE A 229 >CYH^A 93 43.78 50.70 36.46 44.56 53.27 37.10 44.17 51.98 36.78 2 0 5.69 -999 ? O1 PGE A 229 >LEU^A 94 39.08 51.86 36.09 38.07 49.97 35.53 38.57 50.92 35.81 3 0 9.28 -999 ? C1 PGE A 229 >LEU^A 95 41.78 55.97 33.13 43.88 55.93 33.56 42.83 55.95 33.35 3 0 9.89 -999 ? O1 PGE A 229 >PRO^A 96 39.25 59.85 34.88 38.71 58.10 33.54 38.98 58.97 34.21 3 0 11.47 -999 ? C1 PGE A 229 >ALA^A 97 36.55 58.52 29.78 35.03 58.59 29.57 35.79 58.56 29.68 2 0 15.86 -999 ? CH3 ACT B 227 >ASN^A 98 37.95 63.17 29.43 38.62 63.77 31.38 38.29 63.47 30.41 2 0 15.06 -999 ? CH3 ACT B 227 >ALA^A 99 41.78 60.20 29.87 42.01 58.85 30.49 41.90 59.53 30.18 2 0 13.58 -999 ? O1 PGE A 229 >ASP^A 100 45.86 61.97 28.16 47.36 62.28 26.73 46.61 62.13 27.45 2 0 11.71 -999 ? CH3 ACT B 227 >LEU^A 101 44.48 56.37 25.92 43.17 55.25 27.17 43.82 55.81 26.55 3 0 10.85 -999 ? OXT ACT A 227 >GLY^A 102 47.67 58.94 23.79 47.77 58.82 24.53 47.72 58.88 24.16 1 0 9.05 -999 ? OXT ACT A 227 >GLY^A 103 50.22 60.31 26.24 49.83 59.58 26.31 50.02 59.95 26.27 1 0 12.12 -999 ? OXT ACT A 227 >LEU^A 104 48.76 56.63 28.77 48.50 55.58 30.54 48.63 56.10 29.66 3 0 13.32 -999 ? OXT ACT A 227 >VAL^A 105 50.81 54.83 25.29 49.57 53.81 23.83 50.19 54.32 24.56 3 0 8.10 -999 ? O ACT A 227 >GLY^A 106 53.30 57.42 24.09 53.07 57.36 24.86 53.19 57.39 24.48 1 0 10.14 -999 ? O ACT A 227 >GLY^A 107 54.44 58.17 27.62 54.69 57.45 27.35 54.56 57.81 27.49 1 0 13.63 -999 ? O ACT A 227 >ASP^A 108 57.59 57.90 31.27 59.58 57.53 31.73 58.58 57.71 31.50 2 0 18.48 -999 ? O1 PGE A 229 >ASP^A 109 58.63 52.55 30.12 58.72 52.59 27.98 58.67 52.57 29.05 2 0 14.72 -999 ? O ACT A 227 >GLY^A 110 57.94 53.61 34.48 57.25 53.42 34.16 57.60 53.51 34.32 1 0 15.21 -999 ? O1 PGE A 229 >TRP^A 111 51.75 53.20 37.49 49.29 50.81 35.55 50.52 52.00 36.52 3 0 8.41 -999 ? O1 PGE A 229 >PHE^A 112 52.94 50.58 31.41 50.65 51.99 30.53 51.80 51.29 30.97 3 0 13.74 -999 ? O1 PGE A 229 >GLU^A 113 59.50 49.52 32.88 61.22 50.77 32.60 60.36 50.14 32.74 2 0 19.24 -999 ? O1 PGE A 229 >GLN^A 114 57.05 51.05 39.45 56.30 52.72 40.66 56.68 51.89 40.06 2 0 11.38 -999 ? O1 PGE A 229 >VAL^A 115 53.57 46.69 37.24 51.52 47.23 36.69 52.54 46.96 36.96 3 0 11.64 -999 ? O1 PGE A 229 >GLU^A 116 55.76 44.51 32.69 57.01 44.72 30.92 56.38 44.61 31.80 2 0 14.37 -999 ? O ACT A 228 >SER^A 117 58.00 43.73 38.34 59.80 44.26 39.92 58.90 43.99 39.13 2 0 15.48 -999 ? O ACT A 228 >LEU^A 118 53.83 43.99 40.93 53.69 45.35 42.61 53.76 44.67 41.77 3 0 12.63 -999 ? O1 PGE A 229 >LEU^A 119 53.02 40.87 36.84 51.02 41.45 36.13 52.02 41.16 36.49 3 0 8.58 -999 ? O MLZ A 9 >LEU^A 120 58.03 39.24 37.07 58.51 39.40 34.97 58.27 39.32 36.02 3 0 9.33 -999 ? O ACT A 228 >SER^A 121 57.35 38.50 41.44 55.86 39.99 42.73 56.60 39.25 42.08 2 0 11.21 -999 ? O MLZ A 9 >THR^A 122 54.24 36.34 41.77 52.49 37.29 40.80 53.37 36.81 41.28 2 0 6.50 -999 ? O MLZ A 9 >LEU^A 123 56.43 33.55 38.48 54.84 33.50 36.96 55.63 33.53 37.72 3 0 4.65 -999 ? OXT ACT A 228 >GLU^A 124 60.03 35.28 42.71 61.45 34.64 41.24 60.74 34.96 41.97 2 0 10.38 -999 ? OXT ACT A 228 >PRO^A 125 59.79 28.87 43.69 58.18 30.35 44.33 58.99 29.61 44.01 3 0 9.69 -999 ? OXT ACT A 228 >GLU^A 126 60.47 31.00 48.77 62.22 31.47 49.89 61.35 31.24 49.33 2 0 16.50 -999 ? OXT ACT A 228 >ALA^A 127 55.78 34.55 46.73 55.16 34.52 45.36 55.47 34.54 46.04 2 0 10.52 -999 ? O MLZ A 9 >GLU^A 128 54.70 35.89 51.45 53.85 34.59 52.88 54.28 35.24 52.16 2 0 15.66 -999 ? C MLZ A 9 >VAL^A 129 49.93 36.42 47.75 48.37 35.27 46.80 49.15 35.85 47.27 3 0 8.91 -999 ? C MLZ A 9 >GLU^A 130 47.62 37.67 52.33 45.70 38.30 51.57 46.66 37.98 51.95 2 0 13.40 -999 ? C MLZ A 9 >ALA^A 131 52.22 40.81 49.69 53.64 40.22 49.75 52.93 40.52 49.72 2 0 14.40 -999 ? O MLZ A 9 >PHE^A 132 50.45 40.24 43.78 49.42 40.94 41.33 49.93 40.59 42.56 3 0 8.12 -999 ? O MLZ A 9 >GLU^A 133 46.01 40.09 47.42 44.25 39.48 48.53 45.13 39.78 47.97 2 0 11.39 -999 ? C MLZ A 9 >GLN^A 134 49.04 44.14 51.46 48.30 45.56 52.83 48.67 44.85 52.15 2 0 9.62 -999 ? C4 PGE A 229 >ALA^A 135 51.64 46.20 46.63 52.69 45.40 45.94 52.16 45.80 46.28 2 0 10.76 -999 ? C4 PGE A 229 >VAL^A 136 48.83 46.51 44.07 47.91 45.18 42.63 48.37 45.84 43.35 3 0 7.70 -999 ? C4 PGE A 229 >ALA^A 137 46.51 48.14 46.63 45.99 47.46 47.88 46.25 47.80 47.25 2 0 -4.49 -999 ? C4 PGE A 229s >GLN^A 138 50.17 50.22 49.93 51.49 48.92 51.06 50.83 49.57 50.49 2 0 9.27 -999 ? O3 PGE A 229 >LEU^A 139 49.96 50.08 42.63 51.57 49.55 41.20 50.76 49.81 41.92 3 0 -6.96 -999 ? O1 PGE A 229s >PRO^A 140 51.82 54.72 42.02 49.74 54.11 42.50 50.78 54.42 42.26 3 0 5.65 -999 ? O1 PGE A 229 >ALA^A 141 47.51 55.23 38.95 46.31 56.17 38.74 46.91 55.70 38.84 2 0 4.74 -999 ? O1 PGE A 229 >PRO^A 142 48.26 54.84 34.67 49.27 55.73 36.45 48.77 55.28 35.56 3 0 8.14 -999 ? O1 PGE A 229 >PRO^A 143 52.88 59.10 35.64 50.62 58.97 35.40 51.75 59.04 35.52 3 0 11.04 -999 ? O1 PGE A 229 >CYH^A 144 47.67 60.26 32.93 45.88 59.03 31.23 46.77 59.64 32.08 2 0 12.62 -999 ? O1 PGE A 229 >GLY^A 145 46.08 63.68 32.45 45.88 63.08 31.95 45.98 63.38 32.20 1 0 14.23 -999 ? O1 PGE A 229 >PRO^A 146 43.35 67.06 31.64 43.59 64.86 31.05 43.47 65.96 31.35 3 0 14.75 -999 ? CH3 ACT B 227 >ARG^A 147 40.05 62.67 25.53 39.93 60.96 23.02 39.99 61.82 24.27 2 0 7.66 -999 ? CH3 ACT B 227 >ILE^A 148 43.22 68.03 23.27 44.11 69.20 23.25 43.66 68.62 23.26 3 0 7.74 -999 ? CH3 ACT B 227 >GLU^A 149 37.49 71.43 25.01 37.17 73.40 25.59 37.33 72.42 25.30 2 0 13.17 -999 ? CH3 ACT B 227 >GLN^A 150 37.37 66.52 20.01 38.47 64.73 19.65 37.92 65.63 19.83 2 0 -4.49 -999 ? CH3 ACT B 227s >SER^A 151 33.50 68.68 20.42 33.63 71.00 19.65 33.56 69.84 20.03 2 0 10.68 -999 ? CH3 ACT B 227 >LEU^A 152 30.67 65.82 17.92 30.13 64.44 16.39 30.40 65.13 17.15 3 0 11.49 -999 ? CH3 ACT B 227 >ILE^A 153 30.98 70.76 14.88 31.41 72.17 15.08 31.19 71.46 14.98 3 0 12.05 -999 ? O ACT B 227 >SER^A 154 26.97 68.84 13.14 26.55 71.10 12.39 26.76 69.97 12.76 2 0 16.38 -999 ? O ACT B 227 >GLY^A 155 27.39 65.13 13.26 28.01 65.58 13.12 27.70 65.35 13.19 1 0 14.69 -999 ? O ACT B 227 >ASN^A 156 30.31 64.68 9.82 29.57 66.34 8.78 29.94 65.51 9.30 2 0 13.76 -999 ? O ACT B 227 >LEU^A 157 33.21 68.80 12.07 34.69 70.44 12.12 33.95 69.62 12.09 3 0 9.15 -999 ? O ACT B 227 >LEU^A 158 36.51 65.59 15.71 35.96 63.80 16.77 36.23 64.70 16.24 3 0 5.67 -999 ? CH3 ACT B 227 >ARG^A 159 36.00 73.84 17.35 38.14 76.07 16.90 37.07 74.95 17.13 2 0 10.91 -999 ? O ACT B 227 >SER^A 160 39.85 70.10 18.96 40.50 67.83 18.17 40.18 68.97 18.57 2 0 -3.57 -999 ? CH3 ACT B 227s >GLU^A 161 38.90 73.54 22.21 38.20 74.68 20.54 38.55 74.11 21.38 2 0 11.04 -999 ? O ACT B 227 >ALA^A 162 44.66 72.50 19.90 44.97 71.18 19.30 44.82 71.84 19.60 2 0 7.48 -999 ? O ACT B 227 >VAL^A 163 46.59 75.68 18.97 45.45 77.05 20.34 46.02 76.37 19.65 3 0 12.10 -999 ? O ACT B 227 >THR^A 164 50.27 74.67 19.13 50.72 74.75 21.25 50.50 74.71 20.19 2 0 13.93 -999 ? O ACT B 227 >PRO^A 165 53.64 73.55 16.57 51.96 72.48 17.66 52.80 73.02 17.12 3 0 13.07 -999 ? O ACT B 227 >ALA^A 166 52.40 69.82 20.74 53.10 70.27 22.05 52.75 70.04 21.40 2 0 13.55 -999 ? CH3 ACT B 227 >GLN^A 167 48.41 72.12 22.92 47.45 74.00 23.31 47.93 73.06 23.11 2 0 12.56 -999 ? CH3 ACT B 227 >ARG^A 168 47.47 71.58 14.85 49.82 73.59 14.91 48.64 72.59 14.88 2 0 10.86 -999 ? O ACT B 227 >LEU^A 169 51.61 66.01 18.39 53.12 64.66 17.56 52.37 65.33 17.97 3 0 10.20 -999 ? OXT ACT B 227 >ALA^A 170 48.56 65.12 21.41 48.61 66.02 22.64 48.59 65.57 22.03 2 0 9.03 -999 ? CH3 ACT B 227 >ALA^A 171 45.07 65.44 20.00 44.42 66.71 19.48 44.75 66.08 19.74 2 0 -4.18 -999 ? CH3 ACT B 227s >LEU^A 172 46.79 63.37 15.90 46.65 64.86 14.35 46.72 64.12 15.12 3 0 -3.95 -999 ? OXT ACT B 227s >ALA^A 173 47.39 60.50 19.22 48.63 60.64 20.03 48.01 60.57 19.63 2 0 8.09 -999 ? OXT ACT A 227 >GLN^A 174 45.02 62.31 23.44 45.01 64.33 24.07 45.01 63.32 23.76 2 0 8.01 -999 ? CH3 ACT B 227 >HIS^A 175 40.82 60.67 16.58 39.27 60.03 15.32 40.05 60.35 15.95 3 0 4.76 -999 ? OXT ACT B 227 >ALA^A 176 43.96 57.18 17.52 45.40 57.15 17.12 44.68 57.17 17.32 2 0 4.41 -999 ? OXT ACT A 227 >CYH^A 177 43.18 55.49 20.90 45.50 55.84 22.21 44.34 55.66 21.56 2 0 6.43 -999 ? OXT ACT A 227 >ASP^A 178 38.70 57.19 20.07 38.98 58.97 21.24 38.84 58.08 20.65 2 0 7.98 -999 ? CH3 ACT B 227 >GLY^A 179 37.38 52.82 20.03 38.14 52.84 20.23 37.76 52.83 20.13 1 0 10.77 -999 ? OXT ACT A 227 >ALA^A 180 40.61 50.80 20.12 41.75 51.56 19.38 41.18 51.18 19.75 2 0 6.69 -999 ? OXT ACT A 227 >SER^A 181 42.88 48.63 22.18 42.29 46.33 21.53 42.59 47.48 21.85 2 0 9.58 -999 ? O ACT A 227 >HIS^A 182 46.86 51.43 21.01 46.25 52.72 19.47 46.55 52.07 20.24 3 0 -3.93 -999 ? OXT ACT A 227s >TRP^A 183 46.22 45.34 21.81 44.85 43.66 25.09 45.53 44.50 23.45 3 0 10.14 -999 ? O ACT A 227 >TRP^A 184 54.31 49.55 25.17 50.78 50.67 26.39 52.54 50.11 25.78 3 0 9.58 -999 ? O ACT A 227 >GLY^A 185 55.92 45.74 25.43 56.11 45.56 24.61 56.01 45.65 25.02 1 0 12.41 -999 ? O ACT A 227 >ARG^A 186 61.56 44.68 28.55 60.99 46.05 31.26 61.27 45.36 29.91 2 0 16.53 -999 ? O ACT A 228 >GLY^A 187 58.22 40.97 23.56 58.58 40.98 24.33 58.40 40.98 23.94 1 0 14.79 -999 ? O ACT A 228 >SER^A 188 60.29 37.82 24.06 58.57 36.26 23.29 59.43 37.04 23.67 2 0 12.34 -999 ? O ACT A 228 >ALA^A 189 62.70 35.63 22.13 63.61 34.63 22.75 63.16 35.13 22.44 2 0 14.40 -999 ? O ACT A 228 >ARG^A 190 57.13 31.68 19.79 57.38 29.10 21.47 57.26 30.39 20.63 2 0 12.65 -999 ? O ACT A 228 >ILE^A 191 56.65 38.16 20.33 55.16 38.23 20.37 55.90 38.19 20.35 3 0 15.41 -999 ? O ACT A 228 >SER^A 192 59.72 41.34 18.76 61.02 40.83 16.83 60.37 41.09 17.80 2 0 16.21 -999 ? O ACT A 227 >ALA^A 193 58.95 44.43 20.93 59.99 45.28 21.70 59.47 44.85 21.32 2 0 13.58 -999 ? O ACT A 227 >GLY^A 194 56.44 46.58 19.09 56.10 46.37 19.87 56.27 46.48 19.48 1 0 9.28 -999 ? O ACT A 227 >LEU^A 195 52.80 49.48 19.02 51.41 50.96 19.77 52.10 50.22 19.40 3 0 -4.20 -999 ? O ACT A 227s >MET?A 196 49.63 46.35 18.08 50.04 42.19 18.69 49.83 44.27 18.39 2 0 9.62 -999 ? O ACT A 227 >ARG^A 197 44.93 51.49 16.06 42.03 52.32 15.62 43.48 51.90 15.84 2 0 -5.76 -999 ? OXT ACT A 227s >TYR^A 198 43.48 44.01 17.77 45.24 41.86 17.19 44.36 42.93 17.48 3 0 9.80 -999 ? O ACT A 227 >GLN^A 199 37.59 49.09 15.24 36.80 49.43 13.24 37.20 49.26 14.24 2 0 11.99 -999 ? OXT ACT A 227 >GLY^A 200 37.76 47.05 19.58 38.65 47.01 19.50 38.21 47.03 19.54 1 0 12.04 -999 ? OXT ACT A 227 >LEU^A 201 38.34 43.38 22.69 38.01 44.06 24.67 38.18 43.72 23.68 3 0 14.88 -999 ? O ACT A 227 >PRO^A 202 43.02 42.19 21.00 40.91 42.06 20.17 41.96 42.12 20.59 3 0 12.27 -999 ? O ACT A 227 >PRO^A 203 39.39 39.87 16.04 39.33 39.40 18.24 39.36 39.63 17.14 3 0 15.31 -999 ? O ACT A 227 >ALA^A 204 39.30 35.39 19.87 38.22 34.44 20.25 38.76 34.91 20.06 2 0 17.60 -999 ? CM MLZ A 9 >PRO^A 205 39.11 33.93 15.77 40.71 34.23 17.32 39.91 34.08 16.54 3 0 19.71 -999 ? O ACT A 227 >ALA^A 206 43.77 36.79 17.10 43.42 38.23 16.88 43.59 37.51 16.99 2 0 14.46 -999 ? O ACT A 227 >PHE^A 207 44.16 35.26 23.18 45.10 35.38 25.81 44.63 35.32 24.49 3 0 13.31 -999 ? CH3 ACT A 228 >GLY^A 208 47.47 33.47 19.65 47.42 34.26 19.49 47.44 33.86 19.57 1 0 15.42 -999 ? CH3 ACT A 228 >ARG^A 209 47.64 36.96 15.11 45.28 38.40 13.71 46.46 37.68 14.41 2 0 14.09 -999 ? O ACT A 227 >PHE^A 210 48.10 38.77 22.74 46.41 41.00 22.32 47.25 39.89 22.53 3 0 13.04 -999 ? O ACT A 227 >LEU^A 211 50.88 32.79 22.56 49.41 32.78 24.17 50.14 32.78 23.36 3 0 11.01 -999 ? CH3 ACT A 228 >THR^A 212 53.51 33.23 18.96 52.32 31.53 18.28 52.92 32.38 18.62 2 0 15.56 -999 ? CH3 ACT A 228 >GLY^A 213 55.31 35.47 16.57 55.19 34.66 16.34 55.25 35.06 16.46 1 0 17.36 -999 ? O ACT A 227 >GLU^A 214 54.55 36.39 11.90 53.92 37.45 10.17 54.24 36.92 11.04 2 0 16.51 -999 ? O ACT A 227 >SER^B 3 57.97 70.29 -5.48 58.41 69.08 -3.43 58.19 69.68 -4.46 2 0 20.24 -999 ? N MLZ B 9 >VAL^B 4 55.44 72.94 -4.26 55.53 73.92 -2.34 55.48 73.43 -3.30 3 0 15.56 -999 ? N MLZ B 9 >GLY^B 5 52.83 74.46 -6.57 52.55 74.44 -5.78 52.69 74.45 -6.17 1 0 12.13 -999 ? N MLZ B 9 >PHE^B 6 50.34 78.67 -7.44 50.88 80.10 -9.75 50.61 79.38 -8.59 3 0 8.02 -999 ? N MLZ B 9 >TYR^B 7 44.24 75.02 -8.91 41.87 75.04 -10.30 43.05 75.03 -9.61 3 0 6.37 -999 ? N MLZ B 9 >GLY^B 8 43.23 78.81 -7.93 43.77 79.08 -8.51 43.50 78.94 -8.22 1 0 2.40 -999 ? N MLZ B 9 >LEU^B 10 46.09 85.42 -7.39 47.68 84.93 -8.65 46.88 85.18 -8.02 3 0 3.82 -999 ? C MLZ B 9 >ALA^B 11 43.88 89.33 -8.22 44.14 90.35 -7.12 44.01 89.84 -7.67 2 0 6.90 -999 ? C MLZ B 9 >GLY^B 12 46.67 89.75 -10.81 46.19 89.17 -10.88 46.43 89.46 -10.84 1 0 7.68 -999 ? C MLZ B 9 >ARG^B 13 48.19 85.72 -14.54 50.53 87.75 -14.57 49.36 86.73 -14.56 2 0 10.74 -999 ? C MLZ B 9 >GLY^B 14 42.02 86.94 -15.07 42.42 86.29 -14.91 42.22 86.61 -14.99 1 0 6.64 -999 ? NZ MLZ B 9 >ASP^B 15 42.04 82.52 -16.76 44.11 82.68 -17.36 43.08 82.60 -17.06 2 0 7.87 -999 ? NZ MLZ B 9 >PHE^B 16 40.45 78.59 -12.73 37.93 78.41 -11.58 39.19 78.50 -12.16 3 0 3.82 -999 ? CE MLZ B 9 >VAL^B 17 46.16 79.73 -12.58 46.54 81.73 -11.82 46.35 80.73 -12.20 3 0 5.52 -999 ? CA MLZ B 9 >SER^B 18 47.98 76.45 -11.86 47.46 74.00 -12.10 47.72 75.23 -11.98 2 0 9.50 -999 ? N MLZ B 9 >ARG^B 19 52.74 78.55 -13.39 51.58 79.55 -16.06 52.16 79.05 -14.73 2 0 12.05 -999 ? N MLZ B 9 >GLY^B 20 53.78 72.72 -10.34 53.00 72.63 -10.45 53.39 72.68 -10.40 1 0 14.05 -999 ? N MLZ B 9 >LEU^B 21 49.57 71.31 -8.89 49.79 72.22 -6.85 49.68 71.77 -7.87 3 0 11.65 -999 ? N MLZ B 9 >PRO^B 22 50.29 66.17 -9.67 49.82 67.94 -11.01 50.05 67.06 -10.34 3 0 16.04 -999 ? N MLZ B 9 >ASN^B 23 45.46 66.87 -14.10 43.33 66.98 -14.39 44.40 66.93 -14.24 2 0 15.60 -999 ? N MLZ B 9 >THR^B 24 45.60 64.04 -10.44 47.56 63.02 -10.28 46.58 63.53 -10.36 2 0 18.91 -999 ? N MLZ B 9 >PHE^B 25 46.25 68.33 -6.14 45.37 70.24 -4.36 45.81 69.29 -5.25 3 0 12.56 -999 ? N MLZ B 9 >VAL^B 26 43.89 69.60 -9.47 44.78 71.27 -10.64 44.33 70.43 -10.06 3 0 11.05 -999 ? N MLZ B 9 >GLU^B 27 40.46 66.87 -13.45 40.09 65.05 -14.60 40.28 65.96 -14.03 2 0 17.40 -999 ? CE MLZ B 9 >PRO^B 28 41.51 65.20 -7.61 39.92 66.65 -8.32 40.72 65.93 -7.96 3 0 15.40 -999 ? N MLZ B 9 >TRP^B 29 42.62 72.53 -5.12 42.11 71.89 -1.27 42.37 72.21 -3.20 3 0 10.16 -999 ? N MLZ B 9 >ASP^B 30 39.17 72.05 -9.52 37.80 73.36 -10.56 38.49 72.70 -10.03 2 0 8.55 -999 ? CE MLZ B 9 >ALA^B 31 35.69 69.81 -8.01 35.60 68.42 -8.54 35.65 69.11 -8.28 2 0 13.91 -999 ? CE MLZ B 9 >TRP^B 32 35.51 68.58 -1.07 37.76 71.36 0.56 36.63 69.97 -0.25 3 0 14.94 -999 ? N MLZ B 9 >LEU^B 33 37.37 74.36 -4.32 39.10 74.84 -3.21 38.23 74.60 -3.77 3 0 9.05 -999 ? N MLZ B 9 >ALA^B 34 33.60 74.19 -6.45 33.67 73.76 -7.90 33.64 73.98 -7.17 2 0 9.76 -999 ? CE MLZ B 9 >SER^B 35 30.99 71.91 -4.74 31.62 69.66 -5.57 31.31 70.78 -5.15 2 0 14.84 -999 ? CE MLZ B 9 >GLY^B 36 31.79 73.53 -1.43 31.57 73.91 -2.15 31.68 73.72 -1.79 1 0 14.04 -999 ? CE MLZ B 9 >MET?B 37 31.58 77.05 -2.87 34.39 79.26 -2.62 32.99 78.15 -2.74 2 0 9.17 -999 ? CD MLZ B 9 >ARG^B 38 26.25 76.55 -7.01 25.42 79.35 -5.97 25.83 77.95 -6.49 2 0 13.80 -999 ? CM MLZ B 9 >ALA^B 39 26.77 74.68 -1.30 27.15 73.34 -0.65 26.96 74.01 -0.97 2 0 17.26 -999 ? CE MLZ B 9 >SER^B 40 28.10 77.46 1.05 30.12 78.24 0.04 29.11 77.85 0.55 2 0 13.95 -999 ? CE MLZ B 9 >GLN^B 41 28.38 80.89 -2.95 29.35 80.83 -4.86 28.86 80.86 -3.91 2 0 10.73 -999 ? CE MLZ B 9 >ASP^B 42 22.83 76.86 -1.79 22.93 76.52 -3.83 22.88 76.69 -2.81 2 0 17.68 -999 ? CE MLZ B 9 >GLU^B 43 23.74 75.60 3.29 25.37 74.19 3.29 24.56 74.90 3.29 2 0 20.52 -999 ? CE MLZ B 9 >LEU^B 44 25.93 81.72 3.30 27.21 81.15 4.96 26.57 81.43 4.13 3 0 18.67 -999 ? CD MLZ B 9 >GLY^B 45 22.68 83.48 0.54 23.42 83.64 0.93 23.05 83.56 0.73 1 0 19.30 -999 ? CE MLZ B 9 >ALA^B 46 23.25 87.26 0.92 22.19 88.28 1.31 22.72 87.77 1.12 2 0 20.88 -999 ? CD MLZ B 9 >ALA^B 47 25.50 86.53 3.91 25.00 85.81 5.16 25.25 86.17 4.54 2 0 20.67 -999 ? CD MLZ B 9 >TRP^B 48 29.15 81.69 0.50 31.61 83.32 -2.08 30.38 82.50 -0.79 3 0 12.43 -999 ? CD MLZ B 9 >LEU^B 49 29.98 88.21 -0.46 31.35 89.24 -1.76 30.67 88.72 -1.11 3 0 13.38 -999 ? CD MLZ B 9 >ASP^B 50 29.85 89.30 4.83 28.96 91.10 4.00 29.41 90.20 4.42 2 0 18.92 -999 ? CD MLZ B 9 >ALA^B 51 31.72 85.34 5.50 30.71 84.17 5.54 31.21 84.76 5.52 2 0 17.41 -999 ? CD MLZ B 9 >TYR^B 52 34.61 83.87 0.13 36.51 83.23 -1.88 35.56 83.55 -0.87 3 0 9.50 -999 ? CD MLZ B 9 >LEU^B 53 35.39 88.87 2.30 34.77 89.29 0.26 35.08 89.08 1.28 3 0 12.74 -999 ? O MLZ B 9 >THR^B 54 36.86 87.50 6.21 35.27 88.65 7.02 36.06 88.08 6.61 2 0 16.62 -999 ? O MLZ B 9 >SER^B 55 37.23 83.75 6.67 37.05 82.79 4.46 37.14 83.27 5.57 2 0 12.70 -999 ? O MLZ B 9 >PRO^B 56 39.23 81.35 9.61 39.84 82.32 7.72 39.53 81.84 8.66 3 0 15.72 -999 ? O MLZ B 9 >LEU^B 57 44.84 81.45 5.85 45.24 83.34 4.84 45.04 82.39 5.35 3 0 11.96 -999 ? O MLZ B 9 >TRP^B 58 39.92 77.70 6.33 39.53 76.86 10.12 39.73 77.28 8.23 3 0 13.13 -999 ? O ACT B 227 >ARG^B 59 48.58 76.51 9.48 50.00 78.53 11.32 49.29 77.52 10.40 2 0 15.18 -999 ? O ACT B 227 >PHE^B 60 45.09 71.57 3.37 45.96 72.18 0.80 45.53 71.87 2.08 3 0 13.95 -999 ? N MLZ B 9 >ALA^B 61 46.94 67.76 5.60 47.81 67.30 6.68 47.37 67.53 6.14 2 0 9.99 -999 ? OXT ACT B 227 >ILE^B 62 44.41 65.95 2.26 43.36 66.54 1.56 43.89 66.24 1.91 3 0 12.95 -999 ? O ACT B 227 >ALA^B 63 45.46 61.52 3.37 44.57 60.51 4.11 45.02 61.02 3.74 2 0 11.28 -999 ? OXT ACT B 227 >PRO^B 64 48.35 58.90 1.45 46.41 59.92 0.87 47.38 59.41 1.16 3 0 15.01 -999 ? OXT ACT B 227 >GLY^B 65 43.55 58.64 -2.06 43.50 59.31 -1.66 43.53 58.98 -1.86 1 0 17.60 -999 ? OXT ACT B 227 >LEU^B 66 41.10 62.06 0.35 40.44 61.32 2.23 40.77 61.69 1.29 3 0 13.75 -999 ? OXT ACT B 227 >LEU^B 67 42.94 64.68 -3.67 41.97 66.41 -2.64 42.46 65.54 -3.16 3 0 16.36 -999 ? N MLZ B 9 >GLY^B 68 44.72 61.61 -6.03 44.70 61.70 -5.18 44.71 61.65 -5.60 1 0 19.76 -999 ? N MLZ B 9 >GLY^B 69 47.02 58.94 -4.65 47.30 59.69 -4.63 47.16 59.32 -4.64 1 0 20.43 -999 ? OXT ACT B 227 >GLU^B 70 51.64 61.71 -4.49 51.18 61.07 -6.46 51.41 61.39 -5.47 2 0 21.83 -999 ? N MLZ B 9 >ALA^B 71 49.10 62.84 0.29 49.82 62.52 1.56 49.46 62.68 0.93 2 0 14.95 -999 ? OXT ACT B 227 >VAL^B 72 48.75 66.60 0.23 47.15 67.51 -1.07 47.95 67.05 -0.42 3 0 16.24 -999 ? OXT ACT B 227 >THR^B 73 49.60 69.40 2.60 51.31 69.67 3.85 50.46 69.54 3.23 2 0 14.76 -999 ? O ACT B 227 >GLY^B 74 49.27 73.16 2.21 48.86 72.98 2.87 49.06 73.07 2.54 1 0 14.47 -999 ? N MLZ B 9 >VAL^B 75 47.31 76.29 2.90 48.17 77.71 4.34 47.74 77.00 3.62 3 0 12.71 -999 ? O MLZ B 9 >VAL^B 76 44.16 77.60 1.23 42.11 76.74 1.06 43.13 77.17 1.14 3 0 9.88 -999 ? O MLZ B 9 >MET?B 77 42.92 81.24 1.30 45.19 84.99 1.14 44.05 83.11 1.22 2 0 7.93 -999 ? O MLZ B 9 >PRO^B 78 39.01 83.06 2.26 40.28 82.69 0.45 39.65 82.87 1.35 3 0 8.73 -999 ? O MLZ B 9 >SER^B 79 40.76 84.81 -3.23 42.82 84.90 -4.55 41.79 84.85 -3.89 2 0 2.49 -999 ? O MLZ B 9 >ILE^B 80 39.09 87.87 -5.87 38.86 89.36 -6.06 38.97 88.61 -5.96 3 0 6.48 -999 ? CB MLZ B 9 >ASP^B 81 40.17 85.98 -11.17 38.13 86.39 -11.87 39.15 86.19 -11.52 2 0 4.09 -999 ? NZ MLZ B 9 >ARG^B 82 43.09 92.66 -13.14 41.96 94.77 -15.15 42.53 93.71 -14.14 2 0 13.34 -999 ? NZ MLZ B 9 >VAL^B 83 37.85 90.56 -13.12 37.83 89.62 -15.12 37.84 90.09 -14.12 3 0 7.97 -999 ? CM MLZ B 9 >GLY^B 84 36.15 90.11 -9.73 36.25 89.45 -10.10 36.20 89.78 -9.91 1 0 7.88 -999 ? CD MLZ B 9 >ARG^B 85 34.60 85.73 -13.44 36.62 84.89 -15.58 35.61 85.31 -14.51 2 0 3.91 -999 ? CM MLZ B 9 >TYR^B 86 34.30 86.11 -5.02 33.88 88.81 -4.63 34.09 87.46 -4.82 3 0 8.37 -999 ? CD MLZ B 9 >PHE^B 87 38.03 79.24 -7.28 37.87 76.47 -7.30 37.95 77.85 -7.29 3 0 5.25 -999 ? CE MLZ B 9 >PRO^B 88 38.58 78.90 -2.32 39.65 80.26 -3.71 39.12 79.58 -3.02 3 0 6.37 -999 ? N MLZ B 9 >LEU^B 89 44.78 81.54 -3.85 46.61 81.99 -4.90 45.70 81.76 -4.37 3 0 3.47 -999 ? O MLZ B 9 >THR^B 90 45.84 77.20 -2.66 44.68 75.36 -2.39 45.26 76.28 -2.53 2 0 8.26 -999 ? N MLZ B 9 >VAL^B 91 49.51 76.47 -2.26 51.21 77.78 -1.94 50.36 77.12 -2.10 3 0 10.31 -999 ? O MLZ B 9 >ALA^B 92 49.99 72.65 -2.05 48.88 71.96 -2.77 49.44 72.31 -2.41 2 0 12.19 -999 ? N MLZ B 9 >CYH^B 93 52.84 70.20 -1.65 55.20 69.33 -0.81 54.02 69.76 -1.23 2 0 18.57 -999 ? N MLZ B 9 >LEU^B 94 52.02 66.31 -4.31 50.29 66.31 -5.57 51.16 66.31 -4.94 3 0 17.31 -999 ? N MLZ B 9 >LEU^B 95 53.70 64.15 0.87 54.23 65.72 2.22 53.96 64.94 1.54 3 0 17.27 -999 ? OXT ACT B 227 >PRO^B 96 56.83 60.78 -0.76 54.62 60.99 -0.92 55.72 60.89 -0.84 3 0 18.90 -999 ? CH3 ACT A 227 >ALA^B 97 51.54 58.15 -0.10 50.88 57.09 -0.98 51.21 57.62 -0.54 2 0 16.62 -999 ? CH3 ACT A 227 >ASN^B 98 54.74 55.79 2.65 56.58 56.47 1.90 55.66 56.13 2.28 2 0 15.45 -999 ? CH3 ACT A 227 >ALA^B 99 54.62 60.28 4.26 54.60 61.61 3.53 54.61 60.94 3.90 2 0 15.36 -999 ? CH3 ACT A 227 >ASP^B 100 55.26 60.79 8.97 54.83 61.36 11.00 55.04 61.08 9.99 2 0 10.88 -999 ? CH3 ACT A 227 >LEU^B 101 49.92 63.19 7.52 49.55 63.53 5.44 49.73 63.36 6.48 3 0 10.76 -999 ? OXT ACT B 227 >GLY^B 102 51.18 63.09 11.92 51.76 63.53 11.44 51.47 63.31 11.68 1 0 8.87 -999 ? OXT ACT B 227 >GLY^B 103 54.49 64.84 12.48 53.92 65.10 11.93 54.20 64.97 12.20 1 0 11.92 -999 ? OXT ACT B 227 >LEU^B 104 53.16 67.16 8.64 53.56 68.08 6.77 53.36 67.62 7.71 3 0 13.16 -999 ? OXT ACT B 227 >VAL^B 105 50.08 68.34 11.58 48.06 67.55 11.39 49.07 67.95 11.49 3 0 8.02 -999 ? O ACT B 227 >GLY^B 106 51.85 68.03 14.91 52.29 68.15 14.29 52.07 68.09 14.60 1 0 9.89 -999 ? OXT ACT B 227 >GLY^B 107 55.09 69.65 13.89 54.48 70.18 13.83 54.78 69.92 13.86 1 0 13.54 -999 ? OXT ACT B 227 >ASP^B 108 58.26 73.18 13.12 58.81 75.24 13.07 58.53 74.21 13.09 2 0 19.23 -999 ? O ACT B 227 >ASP^B 109 53.98 76.90 13.05 52.52 76.17 14.38 53.25 76.54 13.71 2 0 14.59 -999 ? O ACT B 227 >GLY^B 110 57.37 77.44 10.08 56.81 76.99 9.78 57.09 77.22 9.93 1 0 19.68 -999 ? O ACT B 227 >TRP^B 111 57.49 74.42 3.81 53.84 73.46 2.66 55.67 73.94 3.23 3 0 18.24 -999 ? O MLZ B 9 >PHE^B 112 51.89 74.67 7.72 51.60 71.91 7.08 51.74 73.29 7.40 3 0 14.17 -999 ? O ACT B 227 >GLU^B 113 53.63 80.46 10.68 54.69 80.52 12.50 54.16 80.49 11.59 2 0 19.36 -999 ? O ACT B 227 >GLN^B 114 58.26 80.00 5.76 60.00 78.81 5.19 59.13 79.40 5.48 2 0 20.73 -999 ? O MLZ B 9 >VAL^B 115 53.23 79.61 2.87 52.47 77.73 2.08 52.85 78.67 2.47 3 0 13.79 -999 ? O MLZ B 9 >GLU^B 116 49.40 80.74 6.45 48.94 80.90 8.52 49.17 80.82 7.49 2 0 16.15 -999 ? O MLZ B 9 >SER^B 117 52.94 84.92 3.99 55.05 86.04 3.85 54.00 85.48 3.92 2 0 15.70 -999 ? O MLZ B 9 >LEU^B 118 53.76 82.85 -0.38 55.84 82.70 -0.87 54.80 82.77 -0.63 3 0 12.73 -999 ? O MLZ B 9 >LEU^B 119 48.50 82.85 0.58 47.89 80.78 0.06 48.19 81.81 0.32 3 0 8.41 -999 ? O MLZ B 9 >LEU^B 120 49.34 87.32 3.26 48.09 86.60 4.94 48.71 86.96 4.10 3 0 12.29 -999 ? O MLZ B 9 >SER^B 121 51.44 88.82 -0.53 52.76 87.27 -1.93 52.10 88.04 -1.23 2 0 11.00 -999 ? O MLZ B 9 >THR^B 122 48.97 88.38 -3.42 48.45 86.24 -3.72 48.71 87.31 -3.57 2 0 6.31 -999 ? O MLZ B 9 >LEU^B 123 45.82 90.46 -0.38 44.47 89.00 0.41 45.15 89.73 0.01 3 0 9.16 -999 ? O MLZ B 9 >GLU^B 124 50.50 93.02 -0.01 52.49 92.29 0.63 51.49 92.65 0.31 2 0 14.46 -999 ? O MLZ B 9 >PRO^B 125 46.60 97.33 -3.26 48.01 95.76 -4.04 47.31 96.54 -3.65 3 0 13.92 -999 ? O MLZ B 9 >GLU^B 126 48.25 96.19 -7.95 47.67 97.74 -9.31 47.96 96.97 -8.63 2 0 14.94 -999 ? C MLZ B 9 >ALA^B 127 52.28 92.39 -6.08 51.92 91.31 -5.14 52.10 91.85 -5.61 2 0 11.58 -999 ? O MLZ B 9 >GLU^B 128 55.35 92.65 -10.38 57.20 93.10 -11.37 56.28 92.88 -10.88 2 0 17.15 -999 ? C MLZ B 9 >VAL^B 129 52.40 87.54 -10.02 50.57 86.92 -11.10 51.48 87.23 -10.56 3 0 9.30 -999 ? C MLZ B 9 >GLU^B 130 56.18 88.04 -13.57 57.45 89.73 -14.30 56.81 88.89 -13.93 2 0 16.67 -999 ? C MLZ B 9 >ALA^B 131 57.35 86.94 -7.92 57.43 88.30 -7.20 57.39 87.62 -7.56 2 0 14.77 -999 ? O MLZ B 9 >PHE^B 132 52.34 83.94 -5.82 50.79 81.85 -4.87 51.57 82.90 -5.34 3 0 8.17 -999 ? O MLZ B 9 >GLU^B 133 53.49 82.32 -10.66 53.21 82.70 -12.75 53.35 82.51 -11.71 2 0 11.01 -999 ? C MLZ B 9 >GLN^B 134 60.07 83.61 -10.12 60.75 85.57 -10.77 60.41 84.59 -10.45 2 0 17.67 -999 ? C MLZ B 9 >ALA^B 135 58.64 82.16 -4.56 57.96 83.22 -3.67 58.30 82.69 -4.11 2 0 14.73 -999 ? O MLZ B 9 >VAL^B 136 56.31 79.12 -4.59 54.15 78.73 -4.89 55.23 78.93 -4.74 3 0 12.70 -999 ? O MLZ B 9 >ALA^B 137 58.67 77.29 -7.02 58.95 77.73 -8.45 58.81 77.51 -7.73 2 0 16.50 -999 ? N MLZ B 9 >GLN^B 138 62.84 80.05 -5.94 64.04 81.87 -5.64 63.44 80.96 -5.79 2 0 20.62 -999 ? O MLZ B 9 >LEU^B 139 58.35 77.03 -1.51 57.13 78.10 -0.03 57.74 77.56 -0.77 3 0 16.43 -999 ? O MLZ B 9 >PRO^B 140 61.47 74.93 1.99 60.98 74.29 -0.11 61.22 74.61 0.94 3 0 21.15 -999 ? O MLZ B 9 >ALA^B 141 59.03 70.61 0.94 59.33 69.10 0.68 59.18 69.85 0.81 2 0 22.20 -999 ? N MLZ B 9 >PRO^B 142 55.73 69.84 3.68 57.83 70.60 3.82 56.78 70.22 3.75 3 0 18.80 -999 ? OXT ACT B 227 >PRO^B 143 60.60 70.99 7.83 59.49 69.29 6.79 60.04 70.14 7.31 3 0 19.73 -999 ? OXT ACT B 227 >CYH^B 144 57.49 65.71 7.72 57.87 65.61 4.94 57.68 65.66 6.33 2 0 18.01 -999 ? OXT ACT B 227 >PRO^B 146 59.79 60.48 7.40 57.99 59.51 6.37 58.89 60.00 6.89 3 0 14.46 -999 ? CH3 ACT A 227 >ARG^B 147 52.83 55.39 6.91 49.98 55.73 8.12 51.41 55.56 7.51 2 0 7.49 -999 ? CH3 ACT A 227 >ILE^B 148 56.22 54.35 12.82 57.39 54.35 13.83 56.80 54.35 13.32 3 0 7.86 -999 ? CH3 ACT A 227 >GLU^B 149 57.93 48.85 9.01 59.50 47.45 9.38 58.71 48.15 9.19 2 0 12.91 -999 ? CH3 ACT A 227 >GLN^B 150 52.62 51.36 11.05 50.94 52.65 11.19 51.78 52.00 11.12 2 0 -4.20 -999 ? CH3 ACT A 227s >SER^B 151 51.88 46.07 8.48 53.39 44.51 9.63 52.64 45.29 9.05 2 0 10.82 -999 ? CH3 ACT A 227 >LEU^B 152 47.72 44.00 7.97 46.40 45.68 7.47 47.06 44.84 7.72 3 0 11.12 -999 ? CH3 ACT A 227 >ILE^B 153 47.92 39.83 11.61 48.79 39.72 11.93 48.35 39.78 11.77 3 0 12.96 -999 ? O ACT A 227 >ASN^B 156 41.49 42.56 12.56 42.60 40.73 12.33 42.04 41.64 12.44 2 0 13.43 -999 ? O ACT A 227 >LEU^B 157 46.33 42.85 13.98 48.03 42.83 15.34 47.18 42.84 14.66 3 0 9.25 -999 ? O ACT A 227 >LEU^B 158 47.37 48.38 12.86 47.89 50.02 11.53 47.63 49.20 12.19 3 0 4.96 -999 ? CH3 ACT A 227 >ARG^B 159 54.23 43.50 14.81 56.31 43.76 17.09 55.27 43.63 15.95 2 0 10.78 -999 ? O ACT A 227 >SER^B 160 53.75 49.25 14.25 51.98 50.91 14.57 52.86 50.08 14.41 2 0 -3.42 -999 ? CH3 ACT A 227s >GLU^B 161 57.94 47.42 12.59 57.80 45.68 13.86 57.87 46.55 13.22 2 0 11.14 -999 ? O ACT A 227 >ALA^B 162 57.58 51.27 17.52 56.28 52.16 17.62 56.93 51.72 17.57 2 0 7.42 -999 ? O ACT A 227 >VAL^B 163 59.69 50.31 20.48 61.43 49.30 19.49 60.56 49.80 19.98 3 0 12.15 -999 ? O ACT A 227 >THR^B 164 60.09 53.63 22.30 61.75 54.55 21.23 60.92 54.09 21.77 2 0 13.83 -999 ? O ACT A 227 >PRO^B 165 58.62 55.71 25.83 58.04 55.53 23.66 58.33 55.62 24.75 3 0 12.81 -999 ? O ACT A 227 >ALA^B 166 58.45 58.52 21.08 59.92 59.12 20.83 59.18 58.82 20.95 2 0 13.62 -999 ? CH3 ACT A 227 >GLN^B 167 60.08 54.96 17.33 60.97 53.13 16.87 60.52 54.05 17.10 2 0 11.85 -999 ? CH3 ACT A 227 >ARG^B 168 54.43 52.01 22.37 56.43 52.43 24.70 55.43 52.22 23.53 2 0 10.76 -999 ? O ACT A 227 >LEU^B 169 54.09 59.68 20.81 53.03 61.41 21.67 53.56 60.55 21.24 3 0 10.40 -999 ? OXT ACT A 227 >ALA^B 170 54.43 59.17 16.39 55.83 59.19 15.75 55.13 59.18 16.07 2 0 9.10 -999 ? CH3 ACT A 227 >ALA^B 171 52.66 55.92 15.34 52.97 54.51 15.86 52.81 55.22 15.60 2 0 -4.11 -999 ? CH3 ACT A 227s >LEU^B 172 49.23 57.08 18.51 49.19 55.47 19.89 49.21 56.28 19.20 3 0 -4.19 -999 ? OXT ACT A 227s >ALA^B 173 49.46 60.41 15.50 50.51 61.51 15.79 49.99 60.96 15.64 2 0 8.19 -999 ? OXT ACT B 227 >GLN^B 174 52.36 57.92 12.13 53.89 56.58 11.30 53.12 57.25 11.71 2 0 6.98 -999 ? CH3 ACT A 227 >HIS^B 175 45.78 54.68 13.19 43.92 53.72 12.90 44.85 54.20 13.05 3 0 4.62 -999 ? OXT ACT A 227 >ALA^B 176 44.79 59.48 13.19 44.81 60.46 14.39 44.80 59.97 13.79 2 0 4.10 -999 ? OXT ACT B 227 >CYH^B 177 45.58 60.93 9.76 47.46 62.81 10.50 46.52 61.87 10.13 2 0 6.38 -999 ? OXT ACT B 227 >ASP^B 178 45.04 56.49 8.02 47.15 56.19 8.26 46.10 56.34 8.14 2 0 7.80 -999 ? CH3 ACT A 227 >GLY^B 179 41.59 58.25 5.59 41.97 58.85 5.97 41.78 58.55 5.78 1 0 10.84 -999 ? OXT ACT B 227 >ALA^B 180 41.22 61.83 6.92 41.51 61.85 8.43 41.36 61.84 7.68 2 0 6.74 -999 ? OXT ACT B 227 >SER^B 181 41.62 65.53 6.30 39.50 66.39 5.54 40.56 65.96 5.92 2 0 9.51 -999 ? O ACT B 227 >HIS^B 182 43.93 66.26 10.74 43.62 64.48 11.80 43.78 65.37 11.27 3 0 -3.80 -999 ? OXT ACT B 227s >TRP^B 183 40.02 69.74 7.44 40.69 70.97 3.77 40.35 70.35 5.60 3 0 10.19 -999 ? O ACT B 227 >TRP^B 184 47.32 74.02 12.16 48.03 71.31 9.44 47.67 72.66 10.80 3 0 9.54 -999 ? O ACT B 227 >GLY^B 185 45.22 77.62 11.75 44.73 77.50 12.37 44.98 77.56 12.06 1 0 12.34 -999 ? O ACT B 227 >ARG^B 186 48.18 83.25 12.45 51.17 82.82 11.94 49.67 83.03 12.19 2 0 19.29 -999 ? O ACT B 227 >GLY^B 187 41.35 81.58 12.84 41.93 82.06 12.51 41.64 81.82 12.68 1 0 15.61 -999 ? O ACT B 227 >SER^B 188 39.66 84.96 12.38 37.48 84.25 11.61 38.57 84.60 11.99 2 0 18.96 -999 ? O ACT B 227 >ALA^B 189 37.65 87.40 14.45 37.14 88.74 13.95 37.39 88.07 14.20 2 0 -22.02 -999 ? O MLZ B 9s >ARG^B 190 32.11 86.54 11.94 30.56 85.42 9.46 31.33 85.98 10.70 2 0 20.61 -999 ? O MLZ B 9 >ILE^B 191 36.61 80.76 12.88 36.16 79.81 11.83 36.39 80.29 12.36 3 0 15.44 -999 ? O ACT B 227 >SER^B 192 38.80 80.54 17.09 37.74 80.85 19.18 38.27 80.69 18.14 2 0 15.99 -999 ? O ACT B 227 >ALA^B 193 42.16 79.04 16.34 43.48 79.56 16.91 42.82 79.30 16.62 2 0 13.73 -999 ? O ACT B 227 >GLY^B 194 42.00 75.28 16.49 42.22 75.49 15.70 42.11 75.39 16.09 1 0 9.36 -999 ? O ACT B 227 >LEU^B 195 43.07 71.03 15.32 44.11 69.29 14.47 43.59 70.16 14.89 3 0 -4.38 -999 ? O ACT B 227s >MET?B 196 39.33 70.30 12.60 37.68 73.71 10.54 38.50 72.01 11.57 2 0 9.70 -999 ? O ACT B 227 >ARG^B 197 40.19 63.17 12.85 39.64 60.56 11.34 39.91 61.86 12.10 2 0 -5.76 -999 ? OXT ACT B 227s >TYR^B 198 35.59 67.10 7.86 34.16 69.52 8.43 34.87 68.31 8.14 3 0 9.93 -999 ? O ACT B 227 >GLN^B 199 36.00 58.99 8.31 37.65 58.29 9.50 36.83 58.64 8.91 2 0 9.29 -999 ? OXT ACT B 227 >GLY^B 200 37.47 61.91 4.29 37.57 62.47 4.88 37.52 62.19 4.58 1 0 11.87 -999 ? OXT ACT B 227 >LEU^B 201 36.92 65.59 1.09 38.58 65.54 -0.32 37.75 65.57 0.39 3 0 14.95 -999 ? O ACT B 227 >PRO^B 202 36.53 69.17 4.43 35.25 67.43 3.87 35.89 68.30 4.15 3 0 12.39 -999 ? O ACT B 227 >PRO^B 203 30.47 66.50 4.75 31.78 67.11 3.06 31.12 66.81 3.90 3 0 15.34 -999 ? O ACT B 227 >ALA^B 204 30.05 70.02 0.40 29.41 69.90 -0.93 29.73 69.96 -0.27 2 0 17.82 -999 ? CE MLZ B 9 >PRO^B 205 26.10 69.24 2.11 27.77 70.75 2.43 26.93 69.99 2.27 3 0 19.91 -999 ? O ACT B 227 >ALA^B 206 30.22 71.35 5.48 31.01 70.13 6.01 30.61 70.74 5.74 2 0 14.57 -999 ? O ACT B 227 >PHE^B 207 33.25 74.90 1.34 35.37 76.37 0.31 34.31 75.63 0.83 3 0 13.42 -999 ? N MLZ B 9 >GLY^B 208 30.40 76.73 5.05 30.92 76.27 5.32 30.66 76.50 5.19 1 0 18.13 -999 ? CD MLZ B 9 >ARG^B 209 29.73 72.91 9.04 29.51 69.78 9.37 29.62 71.35 9.20 2 0 14.06 -999 ? O ACT B 227 >PHE^B 210 36.47 75.18 5.78 37.38 72.51 5.70 36.93 73.84 5.74 3 0 12.89 -999 ? O ACT B 227 >LEU^B 211 32.91 80.82 5.27 33.33 80.22 3.17 33.12 80.52 4.22 3 0 15.18 -999 ? O MLZ B 9 >THR^B 212 31.53 80.87 9.57 29.65 80.24 8.76 30.59 80.55 9.17 2 0 19.69 -999 ? O ACT B 227 >GLY^B 213 32.63 78.37 12.20 31.90 78.53 11.90 32.26 78.45 12.05 1 0 15.64 -999 ? O ACT B 227 >GLU^B 214 28.07 80.12 12.23 26.62 81.25 11.16 27.34 80.68 11.69 2 0 21.87 -999 ? O ACT B 227 >GLY^B 215 27.51 74.42 13.78 27.32 74.95 14.38 27.42 74.69 14.08 1 0 16.71 -999 ? O ACT B 227 >GLU^B 216 23.59 71.74 14.69 22.31 73.23 15.44 22.95 72.49 15.07 2 0 20.94 -999 ? O ACT B 227 >VAL^B 217 28.22 71.70 18.93 29.87 73.17 19.42 29.05 72.43 19.17 3 0 15.08 -999 ? O ACT B 227 >ILE^B 218 27.64 67.24 20.73 26.66 66.15 20.72 27.15 66.70 20.73 3 0 15.37 -999 ? CH3 ACT B 227 >PRO^B 219 29.30 70.32 25.11 30.09 68.88 23.49 29.70 69.60 24.30 3 0 15.10 -999 ? CH3 ACT B 227 >LEU^B 220 33.61 65.02 22.84 32.81 64.03 21.08 33.21 64.53 21.96 3 0 10.13 -999 ? CH3 ACT B 227 >PHE^B 221 36.88 64.11 25.10 36.33 61.60 24.00 36.60 62.85 24.55 3 0 9.65 -999 ? CH3 ACT B 227 >PRO^B 222 36.12 67.60 30.39 36.23 68.51 28.28 36.17 68.05 29.34 3 0 14.20 -999 ? CH3 ACT B 227 >GLY^B 223 38.94 71.87 28.85 38.50 71.43 29.47 38.72 71.65 29.16 1 0 14.31 -999 ? CH3 ACT B 227 >ILE^B 224 42.43 71.36 32.10 43.39 70.44 32.03 42.91 70.90 32.06 3 0 16.51 -999 ? CH3 ACT B 227 >PRO^B 225 40.00 73.58 36.01 40.79 74.43 34.08 40.39 74.01 35.04 3 0 20.52 -999 ? CH3 ACT B 227