REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-AUG-07 2QWV COMPND UPF0217 PROTEIN VC_A1059; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE O1 BIOVAR ELTOR STR. SOURCE 3 N16961; SOURCE 4 ORGANISM_TAXID: 243277; SOURCE 5 STRAIN: EL TOR INABA N16961; SOURCE 6 ATCC: 39315; SOURCE 7 GENE: VC_A1059; SOURCE 8 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 10 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 11 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 12 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR C.CHANG,A.SATHER,S.MOY,L.FREEMAN,A.JOACHIMIAK,MIDWEST AUTHOR 2 CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 5 8 HET MSE A 39 8 HET MSE A 40 8 HET MSE A 101 8 HET MSE A 135 8 HET MSE A 136 8 HET MSE A 170 8 HET MSE A 184 8 HET MSE B 1 8 HET MSE B 5 8 HET MSE B 39 8 HET MSE B 40 8 HET MSE B 101 8 HET MSE B 135 8 HET MSE B 136 8 HET MSE B 170 8 HET MSE B 184 8 HET ACY A 301 4 HET ACY B 302 4 SITE 1 AC1 4 LYS A 138 SER A 179 LEU A 180 LYS A 183 SITE 1 AC2 4 MSE B 136 LEU B 180 LYS B 183 LEU B 185 >THR.A 4 37.65 71.94 31.69 38.68 71.93 33.62 38.16 71.94 32.66 2 0 21.32 -999 ? OXT ACY A 301 >MET?A 5 34.58 72.56 33.86 31.17 72.14 33.32 32.87 72.35 33.59 2 0 23.22 -999 ? OXT ACY A 301 >ARG^A 6 36.20 78.38 34.73 38.13 80.22 33.24 37.16 79.30 33.98 2 0 13.71 -999 ? O ACY B 302 >SER^A 7 31.84 75.48 39.18 31.20 73.25 38.51 31.52 74.36 38.84 2 0 19.14 -999 ? OXT ACY A 301 >PHE^A 8 31.61 79.65 40.80 33.51 80.55 39.00 32.56 80.10 39.90 3 0 13.73 -999 ? OXT ACY A 301 >ILE^A 9 28.84 76.05 46.17 28.32 74.70 46.74 28.58 75.37 46.46 3 0 15.88 -999 ? O ACY A 301 >LEU^A 10 26.48 81.29 46.24 26.35 83.34 46.88 26.41 82.31 46.56 3 0 13.55 -999 ? O ACY A 301 >ARG^A 11 26.42 77.44 53.80 24.75 77.71 56.37 25.59 77.58 55.09 2 0 17.87 -999 ? O ACY A 301 >ALA^A 12 23.10 82.05 50.69 22.28 82.46 49.49 22.69 82.26 50.09 2 0 16.95 -999 ? O ACY A 301 >ALA^A 15 18.23 83.86 51.47 19.08 83.58 50.24 18.66 83.72 50.85 2 0 19.81 -999 ? O ACY A 301 >PRO^A 16 14.40 85.40 50.81 15.12 83.39 51.50 14.76 84.40 51.15 3 0 23.99 -999 ? O ACY A 301 >THR.A 17 13.06 80.04 49.72 13.29 78.36 51.06 13.17 79.20 50.39 2 0 26.78 -999 ? O ACY A 301 >ASP~A 18 9.10 82.68 50.38 7.05 82.98 49.99 8.07 82.83 50.18 2 0 31.78 -999 ? O ACY A 301 >SER~A 19 9.45 84.04 45.99 9.05 82.74 44.00 9.25 83.39 45.00 2 0 30.46 -999 ? O ACY A 301 >GLN~A 20 6.09 88.66 48.49 6.22 89.92 46.77 6.15 89.29 47.63 2 0 32.63 -999 ? O ACY A 301 >LEU~A 22 13.37 86.10 47.00 15.18 85.33 46.08 14.27 85.72 46.54 3 0 24.59 -999 ? O ACY A 301 >LEU~A 23 10.72 90.26 45.25 10.61 89.67 43.14 10.67 89.97 44.19 3 0 28.65 -999 ? O ACY A 301 >ASP~A 24 10.48 91.72 50.42 8.51 91.44 49.70 9.49 91.58 50.06 2 0 30.35 -999 ? O ACY A 301 >GLU~A 25 15.00 89.44 51.97 15.27 90.59 53.75 15.13 90.01 52.86 2 0 23.82 -999 ? O ACY A 301 >ILE.A 26 15.86 93.65 45.86 16.59 92.98 44.76 16.22 93.32 45.31 3 0 23.66 -999 ? O ACY A 301 >GLY.A 27 18.81 95.55 49.27 18.30 94.99 49.57 18.55 95.27 49.42 1 0 21.47 -999 ? O ACY A 301 >GLY.A 28 17.29 94.15 52.46 18.08 94.01 52.27 17.69 94.08 52.36 1 0 22.50 -999 ? O ACY A 301 >CYH.A 30 19.83 89.78 53.63 17.81 88.18 54.76 18.82 88.98 54.19 2 0 21.29 -999 ? O ACY A 301 >HIS.A 31 22.57 93.17 51.39 22.53 94.84 52.65 22.55 94.01 52.02 3 0 17.51 -999 ? O ACY A 301 >THR~A 32 19.38 89.34 47.69 17.35 88.62 47.51 18.36 88.98 47.60 2 0 21.42 -999 ? O ACY A 301 >GLU~A 33 22.21 93.41 46.37 21.06 93.93 48.09 21.64 93.67 47.23 2 0 18.87 -999 ? O ACY A 301 >ILE~A 34 25.08 89.34 46.79 25.43 89.02 47.92 25.26 89.18 47.36 3 0 13.73 -999 ? O ACY A 301 >LEU~A 35 21.27 85.83 44.41 20.68 84.64 46.20 20.97 85.23 45.30 3 0 18.33 -999 ? O ACY A 301 >ALA~A 36 22.09 88.11 40.75 21.17 89.28 40.51 21.63 88.70 40.63 2 0 19.97 -999 ? O ACY A 301 >HIS~A 37 25.39 91.81 41.97 24.20 93.49 42.40 24.79 92.65 42.19 3 0 16.80 -999 ? O ACY A 301 >CYH~A 38 27.12 86.17 41.47 27.81 85.78 44.09 27.47 85.97 42.78 2 0 12.40 -999 ? O ACY A 301 >MET?A 39 25.20 84.78 38.49 21.05 84.19 39.57 23.12 84.48 39.03 2 0 20.66 -999 ? O ACY A 301 >MET?A 40 26.19 87.65 36.20 26.33 92.02 35.99 26.26 89.83 36.09 2 0 14.56 -999 ? CH3 ACY B 302 >ASN~A 41 30.52 87.81 38.33 30.47 89.92 38.56 30.50 88.87 38.44 2 0 13.43 -999 ? CH3 ACY B 302 >SER~A 42 30.03 83.53 36.89 28.04 82.51 37.86 29.03 83.02 37.38 2 0 16.81 -999 ? O ACY A 301 >LEU~A 43 26.54 83.02 33.75 25.70 81.52 35.10 26.12 82.27 34.42 3 0 17.97 -999 ? CH3 ACY B 302 >PHE~A 44 26.18 86.93 31.63 23.49 86.09 31.52 24.84 86.51 31.58 3 0 15.97 -999 ? CH3 ACY B 302 >THR.A 45 31.57 88.16 30.01 32.95 86.71 29.18 32.26 87.43 29.60 2 0 9.09 -999 ? CH3 ACY B 302 >ALA.A 46 31.23 91.26 27.82 32.18 92.43 27.74 31.71 91.84 27.78 2 0 6.86 -999 ? CH3 ACY B 302 >SER.A 48 28.97 86.51 25.50 30.52 85.25 24.16 29.74 85.88 24.83 2 0 12.67 -999 ? CH3 ACY B 302 >HIS.A 49 26.77 81.86 27.04 26.75 80.23 25.72 26.76 81.04 26.38 3 0 17.60 -999 ? CH3 ACY B 302 >ARG.A 50 32.93 82.80 32.38 35.76 84.02 32.10 34.34 83.41 32.24 2 0 10.62 -999 ? CH3 ACY B 302 >GLU.A 51 32.28 78.30 25.79 30.91 77.67 24.30 31.60 77.98 25.05 2 0 18.35 -999 ? CH3 ACY B 302 >ASP.A 52 32.67 74.46 30.26 32.47 73.14 28.60 32.57 73.80 29.43 2 0 21.43 -999 ? CH3 ACY B 302 >VAL^A 53 30.35 76.97 33.84 30.94 79.07 34.22 30.65 78.02 34.03 3 0 18.39 -999 ? CH3 ACY B 302 >VAL^A 54 27.90 75.89 36.51 27.19 73.82 36.73 27.55 74.85 36.62 3 0 21.31 -999 ? OXT ACY A 301 >ILE^A 55 26.65 79.39 39.54 26.24 80.70 39.92 26.45 80.05 39.73 3 0 17.47 -999 ? O ACY A 301 >HIS^A 56 25.90 73.97 42.31 26.56 72.42 41.07 26.23 73.19 41.69 3 0 20.45 -999 ? O ACY A 301 >LEU^A 57 22.00 79.81 44.03 23.04 81.22 42.68 22.52 80.51 43.35 3 0 18.63 -999 ? O ACY A 301 >VAL^A 58 21.86 77.28 48.01 22.77 75.47 48.86 22.32 76.37 48.43 3 0 19.58 -999 ? O ACY A 301 >LEU^A 59 17.81 79.67 48.59 18.06 80.75 46.69 17.93 80.21 47.64 3 0 21.91 -999 ? O ACY A 301 >GLU^A 60 20.91 77.39 53.21 22.58 76.95 54.42 21.74 77.17 53.81 2 0 19.45 -999 ? O ACY A 301 >SER^A 61 16.02 80.65 54.91 14.86 82.71 55.48 15.44 81.68 55.19 2 0 24.71 -999 ? O ACY A 301 >THR.A 62 13.33 77.95 54.69 13.71 75.80 54.33 13.52 76.88 54.51 2 0 27.65 -999 ? O ACY A 301 >ASP.A 64 10.20 72.31 55.15 9.39 72.99 53.26 9.80 72.65 54.21 2 0 32.58 -999 ? O ACY A 301 >TYR.A 65 12.86 69.98 52.81 11.02 68.12 53.83 11.94 69.05 53.32 3 0 32.36 -999 ? O ACY A 301 >SER.A 66 16.45 74.60 51.49 18.77 73.80 51.83 17.61 74.20 51.66 2 0 23.95 -999 ? O ACY A 301 >ARG^A 67 13.13 74.72 47.59 10.55 74.09 49.20 11.84 74.41 48.40 2 0 30.93 -999 ? O ACY A 301 >THR^A 68 19.44 74.55 45.53 21.24 73.42 45.93 20.34 73.99 45.73 2 0 22.51 -999 ? O ACY A 301 >ILE^A 69 18.49 77.66 41.94 17.67 78.19 42.16 18.08 77.92 42.05 3 0 23.87 -999 ? O ACY A 301 >THR^A 70 21.77 75.01 39.65 22.87 73.17 39.63 22.32 74.09 39.64 2 0 23.50 -999 ? O ACY A 301 >VAL^A 71 22.31 77.18 36.57 21.75 79.30 36.59 22.03 78.24 36.58 3 0 23.15 -999 ? O ACY A 301 >GLU^A 72 23.82 73.38 34.40 22.46 71.84 33.84 23.14 72.61 34.12 2 0 27.55 -999 ? O ACY A 301 >ALA.A 73 25.95 78.38 31.31 27.39 78.92 31.40 26.67 78.65 31.36 2 0 18.82 -999 ? CH3 ACY B 302 >ASN.A 74 26.37 74.60 28.27 28.49 74.42 28.58 27.43 74.51 28.43 2 0 21.81 -999 ? CH3 ACY B 302 >GLU.A 75 22.15 73.20 29.50 22.28 72.27 27.62 22.22 72.74 28.56 2 0 27.04 -999 ? CH3 ACY B 302 >GLY.A 81 19.51 90.45 30.14 20.09 89.97 30.44 19.80 90.21 30.29 1 0 19.65 -999 ? CH3 ACY B 302 >PHE.A 82 24.08 91.55 31.62 24.89 93.98 30.46 24.48 92.76 31.04 3 0 14.59 -999 ? CH3 ACY B 302 >HIS~A 83 18.61 93.79 33.81 16.71 93.31 33.08 17.66 93.55 33.44 3 0 21.72 -999 ? CH3 ACY B 302 >GLU~A 84 20.00 92.83 41.04 20.47 94.42 42.38 20.23 93.62 41.71 2 0 20.97 -999 ? O ACY A 301 >ALA~A 85 15.86 91.95 37.72 14.91 93.11 37.30 15.39 92.53 37.51 2 0 25.44 -999 ? CH3 ACY B 302 >ALA~A 86 16.41 89.46 34.85 17.21 89.72 33.58 16.81 89.59 34.22 2 0 22.53 -999 ? CH3 ACY B 302 >LEU~A 87 20.06 87.21 37.11 21.65 87.06 35.61 20.86 87.14 36.36 3 0 20.59 -999 ? CH3 ACY B 302 >ILE~A 88 16.16 88.92 40.68 16.35 88.72 42.15 16.25 88.82 41.41 3 0 24.00 -999 ? O ACY A 301 >ALA~A 89 13.39 86.67 37.77 12.94 87.38 36.50 13.16 87.02 37.14 2 0 27.77 -999 ? CH3 ACY B 302 >LEU~A 90 16.59 83.31 36.42 17.15 82.49 34.50 16.87 82.90 35.46 3 0 25.36 -999 ? CH3 ACY B 302 >LEU~A 91 16.20 83.41 41.56 18.35 83.10 41.88 17.28 83.25 41.72 3 0 23.21 -999 ? O ACY A 301 >VAL~A 92 11.71 83.47 41.25 11.13 85.62 40.76 11.42 84.55 41.01 3 0 28.75 -999 ? O ACY A 301 >LYS~A 93 10.68 81.15 38.44 10.51 79.88 32.29 10.59 80.52 35.37 2 0 31.70 -999 ? CH3 ACY B 302 >ALA~A 94 12.86 78.45 40.03 14.37 78.52 40.17 13.61 78.48 40.10 2 0 27.54 -999 ? O ACY A 301 >LEU~A 95 11.63 80.06 44.48 13.77 80.05 44.90 12.70 80.06 44.69 3 0 27.37 -999 ? O ACY A 301 >ASP~A 96 7.39 79.78 41.20 7.02 81.63 42.11 7.21 80.71 41.66 2 0 33.01 -999 ? O ACY A 301 >ALA~A 97 8.77 75.46 40.48 9.88 75.27 39.46 9.32 75.37 39.97 2 0 32.83 -999 ? O ACY A 301 >SER~A 98 9.85 74.22 43.90 10.74 75.74 45.58 10.29 74.98 44.74 2 0 30.42 -999 ? O ACY A 301 >VAL.A 99 6.61 74.79 45.86 4.69 75.86 45.43 5.65 75.33 45.64 3 0 35.26 -999 ? O ACY A 301 >GLY.A 100 5.38 71.51 47.31 6.19 71.55 47.20 5.79 71.53 47.25 1 0 36.79 -999 ? O ACY A 301 >MET?A 101 8.61 69.55 46.85 11.77 71.15 44.40 10.19 70.35 45.63 2 0 31.73 -999 ? O ACY A 301 >GLY.A 102 9.67 66.74 49.19 10.19 67.17 48.72 9.93 66.96 48.96 1 0 35.39 -999 ? O ACY A 301 >GLU.A 104 16.96 63.68 50.25 18.66 64.94 50.36 17.81 64.31 50.30 2 0 29.84 -999 ? O ACY A 301 >THR^A 106 14.85 67.31 41.86 16.69 66.73 40.84 15.77 67.02 41.35 2 0 31.33 -999 ? O ACY A 301 >ARG^A 107 9.51 70.27 41.56 6.89 70.23 43.22 8.20 70.25 42.39 2 0 36.57 -999 ? O ACY A 301 >VAL^A 108 13.74 70.81 36.09 14.50 69.67 34.39 14.12 70.24 35.24 3 0 33.24 -999 ? O ACY A 301 >VAL^A 109 12.71 74.45 35.71 12.74 76.07 37.18 12.73 75.26 36.44 3 0 31.56 -999 ? O ACY A 301 >GLN^A 110 14.89 77.38 32.29 14.56 79.43 31.81 14.72 78.40 32.05 2 0 28.30 -999 ? CH3 ACY B 302 >PRO.A 111 15.68 73.93 28.04 16.31 73.97 30.20 15.99 73.95 29.12 3 0 30.16 -999 ? CH3 ACY B 302 >GLY.A 112 19.97 74.40 32.34 19.19 74.53 32.55 19.58 74.46 32.45 1 0 27.18 -999 ? CH3 ACY B 302 >LEU^A 113 16.93 76.57 35.15 16.71 78.25 36.54 16.82 77.41 35.85 3 0 27.77 -999 ? O ACY A 301 >THR^A 114 17.24 73.00 38.19 18.08 70.99 37.98 17.66 72.00 38.08 2 0 28.78 -999 ? O ACY A 301 >VAL^A 115 15.87 73.24 41.74 13.92 73.99 42.56 14.90 73.61 42.15 3 0 28.41 -999 ? O ACY A 301 >ARG^A 116 19.68 68.93 42.69 21.64 66.77 43.66 20.66 67.85 43.17 2 0 27.28 -999 ? O ACY A 301 >THR.A 117 15.71 70.16 48.08 13.63 69.63 47.99 14.67 69.89 48.04 2 0 30.55 -999 ? O ACY A 301 >ILE.A 118 20.13 68.44 47.83 21.46 68.39 47.15 20.79 68.42 47.49 3 0 25.97 -999 ? O ACY A 301 >SER~A 119 21.29 70.39 51.86 22.35 70.25 54.06 21.82 70.32 52.96 2 0 23.76 -999 ? O ACY A 301 >PHE~A 120 26.34 74.08 52.15 28.88 75.07 51.47 27.61 74.58 51.81 3 0 16.77 -999 ? O ACY A 301 >GLU~A 121 25.67 69.41 55.33 25.67 71.47 55.79 25.67 70.44 55.56 2 0 21.05 -999 ? CH3 ACY A 301 >ALA~A 122 24.70 67.00 50.98 23.20 66.83 50.97 23.95 66.92 50.97 2 0 25.50 -999 ? O ACY A 301 >LEU~A 123 25.16 70.32 47.47 24.84 71.14 45.49 25.00 70.73 46.48 3 0 21.62 -999 ? O ACY A 301 >LEU~A 124 29.78 69.76 50.27 30.72 71.69 50.28 30.25 70.73 50.27 3 0 18.16 -999 ? OXT ACY A 301 >GLY~A 125 29.48 65.46 49.49 29.33 65.89 48.81 29.40 65.67 49.15 1 0 23.08 -999 ? OXT ACY A 301 >GLU~A 126 25.74 64.76 45.84 24.13 65.14 44.53 24.93 64.95 45.19 2 0 26.76 -999 ? OXT ACY A 301 >LEU~A 127 30.46 68.94 44.49 29.04 70.12 43.27 29.75 69.53 43.88 3 0 20.28 -999 ? OXT ACY A 301 >ALA~A 128 33.61 66.19 46.43 33.58 65.96 47.94 33.60 66.08 47.18 2 0 21.06 -999 ? OXT ACY A 301 >GLU~A 129 32.58 60.84 43.37 30.82 60.09 42.43 31.70 60.47 42.90 2 0 28.39 -999 ? OXT ACY A 301 >HIS.A 130 33.92 62.80 39.72 33.48 60.77 39.42 33.70 61.79 39.57 3 0 26.92 -999 ? OXT ACY A 301 >HIS.A 131 33.26 69.03 41.01 31.73 68.93 39.58 32.49 68.98 40.30 3 0 20.82 -999 ? OXT ACY A 301 >SER^A 132 38.60 69.97 43.22 40.36 69.66 41.56 39.48 69.82 42.39 2 0 18.12 -999 ? OXT ACY A 301 >LEU^A 133 36.40 70.96 47.35 34.60 69.76 47.23 35.50 70.36 47.29 3 0 16.39 -999 ? OXT ACY A 301 >TYR^A 134 39.87 75.28 45.23 41.85 74.04 43.74 40.86 74.66 44.49 3 0 12.36 -999 ? OXT ACY A 301 >MET?A 135 37.39 77.65 50.02 36.72 76.31 53.93 37.06 76.98 51.97 2 0 10.85 -999 ? CH3 ACY A 301 >MET?A 136 37.88 81.38 50.68 37.57 82.31 47.56 37.72 81.84 49.12 2 0 4.94 -999 ? OXT ACY A 301 >ASP^A 137 40.64 80.56 54.14 40.77 80.49 56.25 40.70 80.52 55.20 2 0 7.44 -999 ? CH3 ACY A 301 >LYS^A 138 42.28 85.04 54.26 39.75 86.65 58.79 41.02 85.84 56.53 2 0 -6.86 -999 ? CH3 ACY A 301s >LYS^A 139 44.92 82.66 55.69 45.19 83.22 60.07 45.06 82.94 57.88 2 0 10.23 -999 ? CH3 ACY A 301 >GLY^A 140 44.80 80.33 52.63 45.22 81.03 52.67 45.01 80.68 52.65 1 0 7.72 -999 ? OXT ACY A 301 >ASP^A 141 47.74 78.79 49.10 49.00 77.52 50.16 48.37 78.16 49.63 2 0 12.07 -999 ? OXT ACY A 301 >SER^A 142 47.29 82.81 47.29 47.98 84.49 45.77 47.64 83.65 46.53 2 0 8.75 -999 ? OXT ACY A 301 >ILE^A 143 43.98 82.06 43.80 42.98 82.42 42.85 43.48 82.24 43.33 3 0 7.99 -999 ? OXT ACY A 301 >ARG^A 144 48.18 86.82 41.79 47.42 89.65 40.86 47.80 88.24 41.33 2 0 11.98 -999 ? OXT ACY A 301 >ASP^A 145 51.25 80.70 45.02 52.01 82.62 45.39 51.63 81.66 45.21 2 0 12.91 -999 ? OXT ACY A 301 >ILE^A 146 47.59 76.83 44.23 46.49 76.94 45.06 47.04 76.89 44.65 3 0 12.31 -999 ? OXT ACY A 301 >LYS^A 147 47.92 75.44 40.08 50.01 71.57 35.54 48.97 73.50 37.81 2 0 22.34 -999 ? OXT ACY A 301 >ILE^A 148 43.17 76.13 39.16 42.23 76.96 40.07 42.70 76.54 39.61 3 0 13.93 -999 ? OXT ACY A 301 >GLY^A 149 43.17 71.51 39.92 42.75 72.12 39.54 42.96 71.82 39.73 1 0 17.60 -999 ? OXT ACY A 301 >PRO^A 150 41.98 67.77 38.00 41.52 69.97 37.78 41.75 68.87 37.89 3 0 20.73 -999 ? OXT ACY A 301 >ASN^A 151 36.62 69.11 37.27 34.52 69.21 37.09 35.57 69.16 37.18 2 0 21.65 -999 ? OXT ACY A 301 >PRO^A 152 38.16 74.57 38.63 37.39 72.73 39.60 37.77 73.65 39.12 3 0 16.34 -999 ? OXT ACY A 301 >CYH^A 153 34.50 74.07 42.54 31.99 73.57 43.53 33.24 73.82 43.03 2 0 16.05 -999 ? OXT ACY A 301 >PHE^A 154 36.34 78.20 42.98 38.53 77.68 41.29 37.44 77.94 42.13 3 0 11.30 -999 ? OXT ACY A 301 >ILE^A 155 32.89 76.70 49.10 32.71 75.64 49.94 32.80 76.17 49.52 3 0 12.23 -999 ? OXT ACY A 301 >LEU^A 156 31.21 81.90 47.28 32.62 82.31 45.59 31.91 82.11 46.43 3 0 9.13 -999 ? O ACY A 301 >ASP^A 158 26.14 85.31 53.04 24.67 84.94 51.57 25.40 85.12 52.30 2 0 14.15 -999 ? O ACY A 301 >MET?A 170 35.36 70.92 55.66 33.35 73.16 54.05 34.36 72.04 54.86 2 0 15.00 -999 ? CH3 ACY A 301 >GLY^A 174 39.25 67.57 51.54 38.69 68.12 51.57 38.97 67.85 51.56 1 0 18.41 -999 ? OXT ACY A 301 >VAL^A 175 38.47 71.17 50.56 36.96 72.60 51.32 37.71 71.89 50.94 3 0 14.25 -999 ? OXT ACY A 301 >GLU^A 176 42.82 72.99 48.25 44.51 72.06 47.35 43.66 72.52 47.80 2 0 14.62 -999 ? OXT ACY A 301 >LYS^A 177 41.83 77.02 51.51 41.34 76.51 57.81 41.59 76.76 54.66 2 0 11.67 -999 ? CH3 ACY A 301 >ILE^A 178 42.65 79.68 47.70 42.21 78.93 46.52 42.43 79.31 47.11 3 0 7.36 -999 ? OXT ACY A 301 >SER^A 179 42.99 83.71 49.45 43.86 85.71 50.52 43.43 84.71 49.99 2 0 -3.68 -999 ? OXT ACY A 301s >LEU^A 180 40.96 86.36 45.99 39.64 84.82 45.20 40.30 85.59 45.59 3 0 -4.10 -999 ? OXT ACY A 301s >GLY^A 181 44.13 88.89 48.28 43.69 88.50 48.83 43.91 88.69 48.56 1 0 5.10 -999 ? OXT ACY A 301 >PRO^A 182 46.03 92.20 49.98 44.43 90.81 50.70 45.23 91.50 50.34 3 0 7.49 -999 ? CH3 ACY A 301 >LYS^A 183 40.85 92.36 51.36 42.94 97.34 51.15 41.90 94.85 51.26 2 0 -11.12 -999 ? O ACY A 301s >MET?A 184 37.36 91.15 52.15 37.33 88.68 54.58 37.34 89.92 53.37 2 0 4.30 -999 ? CH3 ACY A 301 >LEU^A 185 36.02 90.34 47.69 37.96 91.07 46.93 36.99 90.71 47.31 3 0 4.78 -999 ? O ACY A 301 >PHE^A 186 30.45 92.54 47.70 29.62 94.97 48.80 30.04 93.76 48.25 3 0 10.93 -999 ? O ACY A 301 >ALA^A 187 31.02 86.81 46.92 29.79 86.01 47.24 30.40 86.41 47.08 2 0 9.30 -999 ? O ACY A 301 >SER^A 188 30.37 88.26 43.47 29.40 90.51 43.73 29.88 89.39 43.60 2 0 11.66 -999 ? O ACY A 301 >GLN^A 189 33.61 92.41 44.12 33.64 93.79 45.78 33.62 93.10 44.95 2 0 9.32 -999 ? O ACY A 301 >CYH^A 190 35.36 86.62 44.29 35.38 86.55 47.03 35.37 86.59 45.66 2 0 4.47 -999 ? O ACY A 301 >VAL^A 191 33.79 85.03 41.23 31.84 84.31 40.57 32.81 84.67 40.90 3 0 11.14 -999 ? O ACY A 301 >THR^A 192 35.40 87.63 38.97 35.08 89.62 38.32 35.24 88.63 38.65 2 0 11.04 -999 ? CH3 ACY B 302 >LEU^A 193 39.26 87.53 41.83 39.67 89.60 42.38 39.47 88.56 42.11 3 0 8.09 -999 ? OXT ACY A 301 >ILE^A 194 37.48 82.45 41.13 37.01 81.57 42.11 37.24 82.01 41.62 3 0 9.44 -999 ? OXT ACY A 301 >HIS^A 195 35.16 83.02 35.91 33.61 81.63 35.65 34.39 82.32 35.78 3 0 14.03 -999 ? CH3 ACY B 302 >ASN^A 196 40.47 87.06 36.38 42.02 88.12 35.47 41.25 87.59 35.92 2 0 7.86 -999 ? O ACY B 302 >GLU^A 197 44.36 82.51 39.46 46.14 83.50 38.77 45.25 83.01 39.12 2 0 12.62 -999 ? OXT ACY A 301 >ILE^A 198 40.51 79.54 35.62 40.40 78.46 36.59 40.46 79.00 36.11 3 0 15.22 -999 ? OXT ACY A 301 >ASP^A 199 41.11 83.74 32.33 39.03 83.56 32.08 40.07 83.65 32.21 2 0 10.07 -999 ? O ACY B 302 >HIS^A 200 46.04 85.58 34.20 45.99 87.68 34.01 46.02 86.63 34.10 3 0 9.34 -999 ? O ACY B 302 >GLN^A 201 46.84 79.80 36.61 46.50 78.78 38.45 46.67 79.29 37.53 2 0 14.67 -999 ? OXT ACY A 301 >GLU^A 202 43.07 77.20 31.94 41.03 76.89 31.68 42.05 77.05 31.81 2 0 16.32 -999 ? O ACY B 302 >ALA^A 203 46.38 80.83 28.42 45.76 82.21 28.20 46.07 81.52 28.31 2 0 11.87 -999 ? O ACY B 302 >GLY^A 204 49.87 80.48 29.92 49.45 81.17 29.94 49.66 80.83 29.93 1 0 15.33 -999 ? O ACY B 302 >TRP^A 205 48.18 84.93 28.82 46.85 88.66 28.99 47.51 86.79 28.91 3 0 8.97 -999 ? O ACY B 302 >SER^B -2 61.66 102.77 42.24 60.64 100.65 42.87 61.15 101.71 42.56 2 0 24.90 -999 ? O ACY B 302 >ASN^B -1 59.97 105.66 45.82 61.41 107.23 45.46 60.69 106.45 45.64 2 0 29.44 -999 ? OXT ACY B 302 >ALA^B 0 58.67 102.42 48.39 59.28 101.96 49.70 58.97 102.19 49.04 2 0 24.89 -999 ? CH3 ACY A 301 >MET?B 1 55.17 103.83 47.78 55.84 105.36 45.04 55.50 104.59 46.41 2 0 24.71 -999 ? OXT ACY B 302 >ARG^B 2 52.51 107.10 53.58 55.37 107.24 54.79 53.94 107.17 54.18 2 0 26.04 -999 ? CH3 ACY A 301 >ASN^B 3 47.98 103.49 50.67 48.49 101.49 51.22 48.23 102.49 50.94 2 0 17.30 -999 ? CH3 ACY A 301 >THR^B 4 47.48 106.60 47.25 49.24 106.81 46.03 48.36 106.71 46.64 2 0 22.73 -999 ? O ACY A 301 >MET?B 5 44.12 107.68 45.79 41.01 109.50 46.47 42.57 108.59 46.13 2 0 22.76 -999 ? O ACY A 301 >ARG^B 6 42.84 101.80 44.67 43.59 99.22 46.13 43.22 100.51 45.40 2 0 13.65 -999 ? O ACY A 301 >SER^B 7 40.39 106.84 40.53 41.12 109.01 41.21 40.76 107.92 40.87 2 0 18.93 -999 ? OXT ACY B 302 >PHE^B 8 38.00 103.24 38.97 39.28 101.26 40.45 38.64 102.25 39.71 3 0 13.54 -999 ? OXT ACY B 302 >ILE^B 9 37.36 108.00 33.81 37.86 109.18 33.29 37.61 108.59 33.55 3 0 14.82 -999 ? OXT ACY B 302 >LEU^B 10 32.40 104.74 33.87 31.37 102.99 33.00 31.88 103.86 33.44 3 0 13.27 -999 ? CH3 ACY B 302 >ARG^B 11 35.00 108.22 26.70 33.72 107.95 23.93 34.36 108.09 25.31 2 0 15.38 -999 ? OXT ACY B 302 >ALA^B 12 29.27 106.01 29.25 28.35 105.95 30.44 28.81 105.98 29.84 2 0 16.31 -999 ? CH3 ACY B 302 >ARG^B 13 30.66 107.67 22.30 32.84 105.96 20.94 31.75 106.81 21.62 2 0 15.43 -999 ? OXT ACY B 302 >SER^B 14 25.40 105.45 25.14 25.46 103.17 26.08 25.43 104.31 25.61 2 0 16.68 -999 ? CH3 ACY B 302 >ALA^B 15 24.17 106.78 28.52 24.99 106.67 29.78 24.58 106.72 29.15 2 0 19.09 -999 ? CH3 ACY B 302 >PRO^B 16 20.07 107.39 29.27 21.73 108.74 28.59 20.90 108.06 28.93 3 0 23.06 -999 ? CH3 ACY B 302 >THR^B 17 21.98 112.58 30.54 23.06 113.96 29.26 22.52 113.27 29.90 2 0 25.78 -999 ? CH3 ACY B 302 >ASP^B 18 17.24 112.63 29.74 15.21 112.66 30.29 16.22 112.64 30.01 2 0 30.42 -999 ? CH3 ACY B 302 >SER^B 19 17.21 111.41 34.40 16.42 111.60 36.68 16.81 111.50 35.54 2 0 29.84 -999 ? CH3 ACY B 302 >GLN^B 20 11.69 108.95 32.35 11.24 107.40 33.78 11.47 108.18 33.07 2 0 31.29 -999 ? CH3 ACY B 302 >LEU^B 22 19.16 107.51 33.40 21.21 107.25 34.09 20.18 107.38 33.75 3 0 23.74 -999 ? CH3 ACY B 302 >LEU^B 23 15.05 105.04 35.53 15.16 106.24 37.37 15.11 105.64 36.45 3 0 27.73 -999 ? CH3 ACY B 302 >ASP^B 24 13.95 104.36 30.13 12.01 105.12 30.56 12.98 104.74 30.35 2 0 29.28 -999 ? CH3 ACY B 302 >GLU^B 25 18.50 103.63 28.13 17.57 102.48 26.61 18.04 103.05 27.37 2 0 23.17 -999 ? CH3 ACY B 302 >ILE^B 26 17.50 99.47 34.21 18.49 99.59 35.42 17.99 99.53 34.82 3 0 22.53 -999 ? CH3 ACY B 302 >GLY^B 27 18.24 96.20 30.84 18.26 96.93 30.51 18.25 96.57 30.67 1 0 20.89 -999 ? CH3 ACY B 302 >GLY^B 28 17.76 98.23 27.61 18.51 98.04 27.91 18.13 98.13 27.76 1 0 21.64 -999 ? CH3 ACY B 302 >CYH^B 30 22.13 101.32 26.44 21.00 103.69 25.34 21.57 102.51 25.89 2 0 20.79 -999 ? CH3 ACY B 302 >HIS^B 31 22.90 96.69 28.22 21.88 95.04 27.40 22.39 95.86 27.81 3 0 16.65 -999 ? CH3 ACY B 302 >THR^B 32 22.42 101.39 32.21 21.19 103.17 32.53 21.80 102.28 32.37 2 0 20.45 -999 ? CH3 ACY B 302 >GLU^B 33 21.39 96.96 34.09 21.76 96.67 32.02 21.58 96.82 33.05 2 0 17.68 -999 ? CH3 ACY B 302 >ILE^B 34 27.48 98.71 32.88 27.27 98.75 31.33 27.38 98.73 32.10 3 0 13.02 -999 ? CH3 ACY B 302 >LEU^B 35 26.31 103.58 35.59 26.36 104.82 33.75 26.33 104.20 34.67 3 0 17.45 -999 ? CH3 ACY B 302 >ALA^B 36 25.64 100.99 39.12 24.19 100.56 39.35 24.91 100.77 39.23 2 0 19.39 -999 ? CH3 ACY B 302 >HIS^B 37 26.42 96.05 37.94 24.58 95.16 37.46 25.50 95.60 37.70 3 0 16.21 -999 ? CH3 ACY B 302 >CYH^B 38 30.87 99.99 38.44 31.48 99.94 35.78 31.17 99.97 37.11 2 0 12.00 -999 ? CH3 ACY B 302 >MET?B 39 30.00 102.16 41.41 26.81 104.95 40.45 28.40 103.55 40.93 2 0 20.27 -999 ? CH3 ACY B 302 >MET?B 40 29.51 99.12 43.61 27.61 95.18 43.58 28.56 97.15 43.60 2 0 15.05 -999 ? O ACY A 301 >ASN^B 41 32.97 96.75 41.31 31.90 94.93 41.08 32.44 95.84 41.19 2 0 13.65 -999 ? O ACY A 301 >SER^B 42 34.77 100.63 42.80 33.74 102.47 41.57 34.25 101.55 42.18 2 0 16.41 -999 ? CH3 ACY B 302 >LEU^B 43 32.68 102.88 46.35 32.44 104.73 45.34 32.56 103.80 45.84 3 0 18.19 -999 ? O ACY A 301 >PHE^B 44 30.20 99.54 48.31 28.47 101.72 48.62 29.34 100.63 48.46 3 0 16.40 -999 ? O ACY A 301 >THR^B 45 34.23 95.64 49.77 36.25 96.19 50.34 35.24 95.91 50.06 2 0 9.32 -999 ? O ACY A 301 >ALA^B 46 32.47 93.12 52.08 32.87 91.67 52.35 32.67 92.39 52.22 2 0 7.59 -999 ? O ACY A 301 >GLN^B 47 34.98 93.28 56.82 37.02 92.76 57.28 36.00 93.02 57.05 2 0 8.74 -999 ? CH3 ACY A 301 >SER^B 48 33.72 98.46 54.48 35.53 98.48 56.11 34.62 98.47 55.29 2 0 13.16 -999 ? O ACY A 301 >HIS^B 49 33.61 103.48 52.70 34.69 104.95 53.74 34.15 104.22 53.22 3 0 17.88 -999 ? O ACY A 301 >ARG^B 50 38.13 99.67 47.25 39.92 97.22 47.11 39.02 98.44 47.18 2 0 10.57 -999 ? O ACY A 301 >GLU^B 51 39.53 104.48 53.99 41.14 104.21 55.33 40.34 104.34 54.66 2 0 18.01 -999 ? O ACY A 301 >ASP^B 52 41.83 107.05 49.37 42.28 108.23 51.05 42.05 107.64 50.21 2 0 21.41 -999 ? O ACY A 301 >VAL^B 53 38.58 106.19 45.82 38.19 104.09 45.46 38.39 105.14 45.64 3 0 18.52 -999 ? O ACY A 301 >VAL^B 54 36.97 108.53 43.32 37.52 110.67 43.17 37.24 109.60 43.25 3 0 21.06 -999 ? OXT ACY B 302 >ILE^B 55 33.93 106.16 40.35 32.77 105.34 39.98 33.35 105.75 40.17 3 0 17.51 -999 ? OXT ACY B 302 >HIS^B 56 36.09 111.28 37.84 37.37 112.26 39.19 36.73 111.77 38.51 3 0 19.94 -999 ? OXT ACY B 302 >LEU^B 57 29.74 108.39 35.99 29.42 106.86 37.52 29.58 107.63 36.75 3 0 18.63 -999 ? CH3 ACY B 302 >VAL^B 58 30.88 110.76 32.11 32.64 111.65 31.22 31.76 111.21 31.66 3 0 18.77 -999 ? OXT ACY B 302 >LEU^B 59 26.12 110.79 31.67 25.79 109.69 33.50 25.96 110.24 32.59 3 0 21.41 -999 ? CH3 ACY B 302 >GLU^B 60 30.10 111.29 26.88 31.72 110.61 25.71 30.91 110.95 26.30 2 0 18.20 -999 ? OXT ACY B 302 >SER^B 61 24.29 110.91 25.29 22.41 109.64 24.36 23.35 110.27 24.83 2 0 23.39 -999 ? CH3 ACY B 302 >THR^B 62 22.92 114.47 25.29 24.23 116.08 25.99 23.58 115.28 25.64 2 0 26.85 -999 ? OXT ACY B 302 >ASP^B 64 23.47 120.92 25.73 23.00 120.39 27.74 23.23 120.65 26.74 2 0 30.96 -999 ? OXT ACY B 302 >TYR^B 65 27.22 121.40 27.78 26.98 123.95 26.70 27.10 122.68 27.24 3 0 30.85 -999 ? OXT ACY B 302 >SER^B 66 27.82 115.69 28.95 30.20 115.37 28.38 29.01 115.53 28.67 2 0 22.91 -999 ? OXT ACY B 302 >ARG^B 67 25.13 117.34 32.53 23.17 119.49 31.49 24.15 118.42 32.01 2 0 30.26 -999 ? OXT ACY B 302 >THR^B 68 30.51 114.33 34.65 32.62 114.54 34.14 31.57 114.44 34.40 2 0 21.88 -999 ? OXT ACY B 302 >ILE^B 69 28.03 111.96 37.99 26.70 111.72 38.05 27.36 111.84 38.02 3 0 23.47 -999 ? CH3 ACY B 302 >THR^B 70 32.10 112.58 40.57 33.97 113.66 40.50 33.03 113.12 40.53 2 0 23.19 -999 ? OXT ACY B 302 >VAL^B 71 31.53 110.26 43.55 29.93 108.78 43.53 30.73 109.52 43.54 3 0 23.18 -999 ? OXT ACY B 302 >GLU^B 72 34.94 112.52 45.81 35.51 114.39 46.53 35.23 113.45 46.17 2 0 26.99 -999 ? OXT ACY B 302 >ALA^B 73 34.23 107.33 48.84 35.06 106.08 48.73 34.65 106.71 48.79 2 0 19.28 -999 ? O ACY A 301 >ASN^B 74 36.87 110.46 51.43 38.61 109.29 51.07 37.74 109.88 51.25 2 0 22.14 -999 ? O ACY A 301 >GLU^B 75 33.63 114.45 52.19 35.63 114.30 51.55 34.63 114.37 51.87 2 0 27.33 -999 ? O ACY A 301 >ILE^B 76 29.69 109.28 49.21 29.11 109.27 48.61 29.40 109.28 48.91 3 0 23.96 -999 ? O ACY A 301 >GLY^B 81 22.89 100.34 49.76 22.88 100.89 49.16 22.88 100.61 49.46 1 0 20.47 -999 ? O ACY A 301 >PHE^B 82 25.92 96.67 48.09 25.50 94.29 49.53 25.71 95.48 48.81 3 0 15.36 -999 ? O ACY A 301 >HIS^B 83 19.97 97.79 46.21 18.80 99.23 47.19 19.38 98.51 46.70 3 0 22.54 -999 ? O ACY A 301 >GLU^B 84 21.65 96.71 39.66 21.14 96.06 37.72 21.39 96.38 38.69 2 0 20.02 -999 ? CH3 ACY B 302 >ALA^B 85 18.30 100.85 42.33 16.94 100.36 42.81 17.62 100.60 42.57 2 0 26.36 -999 ? O ACY A 301 >ALA^B 86 20.02 102.65 45.27 20.44 101.98 46.56 20.23 102.32 45.91 2 0 23.68 -999 ? O ACY A 301 >LEU^B 87 24.35 102.69 43.00 25.87 101.88 44.33 25.11 102.28 43.66 3 0 21.23 -999 ? O ACY A 301 >ILE^B 88 20.35 103.45 39.33 20.52 103.56 37.80 20.43 103.51 38.57 3 0 23.11 -999 ? CH3 ACY B 302 >ALA^B 89 19.28 106.72 42.47 18.56 106.27 43.76 18.92 106.49 43.12 2 0 28.25 -999 ? CH3 ACY B 302 >LEU^B 90 23.70 107.92 43.95 24.47 108.16 45.95 24.08 108.04 44.95 3 0 25.92 -999 ? O ACY A 301 >LEU^B 91 23.10 108.23 38.73 25.12 107.45 38.20 24.11 107.84 38.46 3 0 22.69 -999 ? CH3 ACY B 302 >VAL^B 92 19.28 110.50 39.09 17.62 109.05 39.63 18.45 109.77 39.36 3 0 28.12 -999 ? CH3 ACY B 302 >LYS^B 93 19.66 112.85 42.05 20.26 113.44 48.25 19.96 113.15 45.15 2 0 32.08 -999 ? O ACY A 301 >ALA^B 94 22.81 114.39 40.57 24.17 113.72 40.55 23.49 114.06 40.56 2 0 27.56 -999 ? CH3 ACY B 302 >LEU^B 95 20.80 113.18 36.37 22.15 112.40 34.86 21.48 112.79 35.62 3 0 26.79 -999 ? CH3 ACY B 302 >ASP^B 96 17.25 115.86 39.50 16.04 114.19 38.97 16.64 115.02 39.23 2 0 32.39 -999 ? CH3 ACY B 302 >ALA^B 97 20.52 118.87 39.99 21.36 118.61 41.23 20.94 118.74 40.61 2 0 32.98 -999 ? CH3 ACY B 302 >SER^B 98 22.34 119.39 36.71 22.20 117.46 35.29 22.27 118.43 36.00 2 0 29.83 -999 ? CH3 ACY B 302 >VAL^B 99 19.38 120.55 34.64 17.19 120.66 34.94 18.28 120.60 34.79 3 0 34.48 -999 ? CH3 ACY B 302 >GLY^B 100 19.93 123.95 33.01 20.53 123.52 33.23 20.23 123.73 33.12 1 0 35.91 -999 ? OXT ACY B 302 >MET?B 101 23.72 124.05 33.50 25.66 121.15 36.08 24.69 122.60 34.79 2 0 31.11 -999 ? OXT ACY B 302 >GLY^B 102 25.79 125.79 30.83 26.11 125.29 31.45 25.95 125.54 31.14 1 0 34.28 -999 ? OXT ACY B 302 >GLU^B 104 34.10 125.03 30.19 35.94 124.00 30.68 35.02 124.51 30.44 2 0 29.45 -999 ? OXT ACY B 302 >GLN^B 105 28.70 126.30 34.36 26.79 127.25 34.64 27.74 126.78 34.50 2 0 35.65 -999 ? OXT ACY B 302 >THR^B 106 30.29 122.81 38.67 32.30 122.52 39.41 31.29 122.67 39.04 2 0 30.78 -999 ? OXT ACY B 302 >ARG^B 107 24.13 122.94 39.16 21.99 124.27 37.37 23.06 123.60 38.27 2 0 35.86 -999 ? OXT ACY B 302 >VAL^B 108 27.80 120.39 44.52 28.72 120.99 46.40 28.26 120.69 45.46 3 0 33.21 -999 ? OXT ACY B 302 >VAL^B 109 24.98 117.90 44.91 24.13 116.49 43.53 24.55 117.20 44.22 3 0 31.64 -999 ? CH3 ACY B 302 >GLN^B 110 25.04 114.12 47.99 24.22 112.36 48.88 24.63 113.24 48.44 2 0 29.01 -999 ? O ACY A 301 >PRO^B 111 27.63 116.08 52.33 28.21 115.88 50.17 27.92 115.98 51.25 3 0 30.73 -999 ? O ACY A 301 >GLY^B 112 31.32 114.05 47.87 30.59 114.27 47.71 30.95 114.16 47.79 1 0 27.93 -999 ? O ACY A 301 >LEU^B 113 27.44 113.53 45.21 26.25 112.34 43.82 26.85 112.94 44.52 3 0 27.69 -999 ? CH3 ACY B 302 >THR^B 114 29.41 116.64 42.19 31.05 118.02 42.53 30.23 117.33 42.36 2 0 28.65 -999 ? OXT ACY B 302 >VAL^B 115 28.18 117.24 38.65 26.14 117.53 37.81 27.16 117.39 38.23 3 0 27.92 -999 ? OXT ACY B 302 >ARG^B 116 33.58 119.03 37.86 36.36 119.73 36.72 34.97 119.38 37.29 2 0 26.41 -999 ? OXT ACY B 302 >THR^B 117 29.64 120.12 32.40 28.22 121.71 32.42 28.93 120.91 32.41 2 0 29.73 -999 ? OXT ACY B 302 >ILE^B 118 34.23 119.02 32.69 35.35 118.59 33.35 34.79 118.80 33.02 3 0 24.93 -999 ? OXT ACY B 302 >SER^B 119 34.17 117.18 28.45 35.10 116.93 26.24 34.64 117.05 27.34 2 0 22.72 -999 ? OXT ACY B 302 >PHE^B 120 36.33 111.41 28.05 38.10 109.26 28.29 37.22 110.34 28.17 3 0 15.71 -999 ? OXT ACY B 302 >GLU^B 121 37.63 115.84 24.90 36.51 114.11 24.33 37.07 114.97 24.62 2 0 19.97 -999 ? OXT ACY B 302 >ALA^B 122 38.90 118.20 29.26 37.83 119.28 29.33 38.37 118.74 29.29 2 0 24.45 -999 ? OXT ACY B 302 >LEU^B 123 37.38 115.13 32.70 36.97 113.95 34.47 37.17 114.54 33.58 3 0 20.49 -999 ? OXT ACY B 302 >LEU^B 124 41.63 113.15 29.95 41.36 111.00 30.04 41.49 112.08 30.00 3 0 17.14 -999 ? OXT ACY B 302 >GLY^B 125 43.41 117.15 30.82 43.12 116.76 31.48 43.27 116.95 31.15 1 0 22.41 -999 ? OXT ACY B 302 >GLU^B 126 40.89 119.38 34.45 39.22 120.09 35.54 40.05 119.74 34.99 2 0 26.10 -999 ? OXT ACY B 302 >LEU^B 127 42.79 113.16 35.61 40.77 112.83 36.43 41.78 113.00 36.02 3 0 19.53 -999 ? OXT ACY B 302 >ALA^B 128 46.73 114.11 33.47 46.77 114.53 32.03 46.75 114.32 32.75 2 0 20.74 -999 ? OXT ACY B 302 >GLU^B 129 47.67 118.80 35.14 49.28 119.25 33.82 48.48 119.02 34.48 2 0 26.25 -999 ? OXT ACY B 302 >HIS^B 130 49.77 115.01 41.31 51.13 114.42 42.81 50.45 114.72 42.06 3 0 25.84 -999 ? OXT ACY B 302 >HIS^B 131 45.26 111.72 38.88 44.11 112.50 40.46 44.68 112.11 39.67 3 0 20.82 -999 ? OXT ACY B 302 >SER^B 132 49.03 108.13 36.29 50.40 107.39 38.21 49.72 107.76 37.25 2 0 18.49 -999 ? OXT ACY B 302 >LEU^B 133 46.25 108.60 32.44 45.55 110.59 33.20 45.90 109.60 32.82 3 0 16.07 -999 ? OXT ACY B 302 >TYR^B 134 47.17 102.94 33.96 49.59 102.97 35.43 48.38 102.96 34.69 3 0 12.67 -999 ? OXT ACY B 302 >MET?B 135 43.35 102.64 29.55 44.01 104.23 25.61 43.68 103.44 27.58 2 0 10.19 -999 ? OXT ACY B 302 >MET?B 136 42.22 99.14 28.68 41.56 98.31 31.83 41.89 98.72 30.26 2 0 -4.79 -999 ? OXT ACY B 302s >ASP^B 137 44.93 98.24 25.18 44.93 98.28 23.06 44.93 98.26 24.12 2 0 7.57 -999 ? OXT ACY B 302 >LYS^B 139 47.18 94.26 23.48 46.88 94.10 18.65 47.03 94.18 21.06 2 0 11.62 -999 ? OXT ACY B 302 >GLY^B 140 48.55 96.39 26.33 48.47 95.53 26.29 48.51 95.96 26.31 1 0 8.22 -999 ? OXT ACY B 302 >ASP^B 141 52.13 95.65 29.52 53.24 96.79 28.15 52.68 96.22 28.84 2 0 12.65 -999 ? OXT ACY B 302 >SER^B 142 49.48 92.68 31.58 49.61 90.99 33.26 49.54 91.83 32.42 2 0 9.55 -999 ? O ACY B 302 >ILE^B 143 47.35 95.10 35.26 46.46 95.33 36.53 46.90 95.21 35.89 3 0 8.95 -999 ? O ACY B 302 >ARG^B 144 48.63 88.97 37.35 46.47 86.85 37.94 47.55 87.91 37.65 2 0 11.82 -999 ? O ACY B 302 >ASP^B 145 53.96 92.49 33.31 53.83 90.41 33.17 53.90 91.45 33.24 2 0 13.53 -999 ? O ACY B 302 >ILE^B 146 52.99 97.72 34.58 51.87 98.18 33.91 52.43 97.95 34.25 3 0 13.25 -999 ? O ACY B 302 >ILE^B 148 49.96 100.25 39.40 48.68 99.76 39.45 49.32 100.01 39.43 3 0 14.69 -999 ? O ACY B 302 >GLY^B 149 51.92 104.48 39.12 51.40 104.02 39.52 51.66 104.25 39.32 1 0 18.13 -999 ? OXT ACY B 302 >PRO^B 150 52.87 107.89 41.73 51.30 106.26 41.61 52.08 107.07 41.67 3 0 21.19 -999 ? OXT ACY B 302 >ASN^B 151 47.60 109.72 42.16 48.64 110.43 43.90 48.12 110.07 43.03 2 0 23.21 -999 ? OXT ACY B 302 >PRO^B 152 46.44 104.06 40.84 46.63 106.12 39.93 46.54 105.09 40.39 3 0 16.66 -999 ? OXT ACY B 302 >CYH^B 153 43.36 106.60 37.15 41.65 108.57 36.27 42.50 107.59 36.71 2 0 15.67 -999 ? OXT ACY B 302 >PHE^B 154 42.65 102.19 36.47 44.85 101.44 38.05 43.75 101.82 37.26 3 0 11.53 -999 ? OXT ACY B 302 >ILE^B 155 40.28 105.47 30.63 40.55 106.59 29.87 40.42 106.03 30.25 3 0 11.16 -999 ? OXT ACY B 302 >LEU^B 156 36.29 101.54 32.44 37.44 100.32 33.89 36.86 100.93 33.16 3 0 8.48 -999 ? OXT ACY B 302 >THR^B 157 34.55 102.48 28.33 34.60 102.45 26.17 34.57 102.47 27.25 2 0 9.90 -999 ? OXT ACY B 302 >ASP^B 158 29.66 101.85 28.47 29.18 103.22 26.84 29.42 102.54 27.66 2 0 13.78 -999 ? CH3 ACY B 302 >HIS^B 159 31.77 101.86 23.75 30.36 103.40 23.52 31.06 102.63 23.64 3 0 12.98 -999 ? CH3 ACY B 302 >MET?B 170 45.64 109.91 24.52 42.63 108.56 25.97 44.14 109.23 25.25 2 0 13.89 -999 ? OXT ACY B 302 >LYS^B 171 49.39 109.44 24.06 51.21 106.71 19.57 50.30 108.08 21.81 2 0 18.04 -999 ? OXT ACY B 302 >ARG^B 172 48.96 116.66 23.29 48.99 119.71 23.23 48.98 118.19 23.26 2 0 26.56 -999 ? OXT ACY B 302 >LEU^B 173 46.83 112.90 28.05 45.35 114.50 27.92 46.09 113.70 27.98 3 0 19.44 -999 ? OXT ACY B 302 >GLY^B 174 50.60 110.12 28.92 49.83 110.01 28.71 50.21 110.07 28.81 1 0 18.05 -999 ? OXT ACY B 302 >VAL^B 175 47.89 107.43 28.74 45.73 107.62 28.49 46.81 107.53 28.62 3 0 13.91 -999 ? OXT ACY B 302 >GLU^B 176 51.39 104.71 30.56 52.90 105.33 29.14 52.15 105.02 29.85 2 0 15.97 -999 ? OXT ACY B 302 >LYS^B 177 47.64 100.86 27.68 46.09 102.19 22.80 46.86 101.52 25.24 2 0 10.58 -999 ? OXT ACY B 302 >ILE^B 178 47.43 97.92 31.51 47.23 99.17 32.16 47.33 98.55 31.84 3 0 8.22 -999 ? OXT ACY B 302 >SER^B 179 45.49 94.41 29.86 45.19 92.39 28.50 45.34 93.40 29.18 2 0 4.24 -999 ? O ACY B 302 >LEU^B 180 42.51 92.96 33.40 42.16 94.92 34.32 42.33 93.94 33.86 3 0 -4.68 -999 ? O ACY B 302s >GLY^B 181 43.58 89.16 30.89 43.37 89.72 30.35 43.48 89.44 30.62 1 0 4.84 -999 ? O ACY B 302 >PRO^B 182 43.62 85.33 29.22 42.91 87.34 28.46 43.27 86.33 28.84 3 0 7.08 -999 ? O ACY B 302 >LYS^B 183 38.94 87.67 27.95 38.23 82.20 28.53 38.59 84.93 28.24 2 0 -11.27 -999 ? O ACY B 302s >MET?B 184 36.71 90.67 27.23 38.00 92.81 24.96 37.35 91.74 26.10 2 0 3.96 -999 ? CH3 ACY B 302 >LEU^B 185 36.04 91.87 31.62 36.87 90.05 32.47 36.46 90.96 32.04 3 0 -4.86 -999 ? CH3 ACY B 302s >PHE^B 186 30.19 92.97 32.03 28.15 91.41 30.93 29.17 92.19 31.48 3 0 10.17 -999 ? CH3 ACY B 302 >ALA^B 187 33.72 97.54 32.89 33.12 98.89 32.56 33.42 98.22 32.72 2 0 8.69 -999 ? CH3 ACY B 302 >SER^B 188 32.34 96.53 36.29 30.59 94.80 36.39 31.47 95.67 36.34 2 0 11.33 -999 ? CH3 ACY B 302 >GLN^B 189 32.97 91.63 35.32 32.91 89.74 34.33 32.94 90.68 34.82 2 0 9.03 -999 ? CH3 ACY B 302 >CYH^B 190 37.59 95.47 35.21 37.52 95.51 32.53 37.56 95.49 33.87 2 0 4.44 -999 ? CH3 ACY B 302 >VAL^B 191 37.10 97.55 38.35 35.78 99.14 39.14 36.44 98.34 38.75 3 0 11.33 -999 ? CH3 ACY B 302 >THR^B 192 37.40 94.53 40.71 36.06 92.97 41.42 36.73 93.75 41.06 2 0 10.75 -999 ? O ACY A 301 >LEU^B 193 40.50 92.86 37.40 39.92 90.81 36.71 40.21 91.83 37.06 3 0 7.78 -999 ? O ACY B 302 >ILE^B 194 41.59 98.05 38.45 42.23 98.76 37.34 41.91 98.40 37.89 3 0 10.05 -999 ? O ACY B 302 >HIS^B 195 39.48 98.44 43.58 38.86 100.39 44.04 39.17 99.42 43.81 3 0 13.79 -999 ? O ACY A 301 >ASN^B 196 42.15 92.36 42.75 42.95 90.63 43.70 42.55 91.50 43.22 2 0 8.12 -999 ? OXT ACY A 301 >GLU^B 197 47.70 94.46 39.69 48.81 92.67 40.14 48.25 93.56 39.91 2 0 13.20 -999 ? O ACY B 302 >ILE^B 198 45.90 98.74 43.43 45.69 100.13 43.14 45.80 99.43 43.28 3 0 15.79 -999 ? O ACY A 301 >ASP^B 199 44.38 94.87 46.96 42.64 96.12 47.18 43.51 95.50 47.07 2 0 10.27 -999 ? O ACY A 301 >HIS^B 200 47.63 90.91 44.73 46.66 89.07 44.97 47.14 89.99 44.85 3 0 9.36 -999 ? OXT ACY A 301 >GLN^B 201 51.18 95.51 42.28 51.37 96.55 40.38 51.28 96.03 41.33 2 0 15.41 -999 ? O ACY B 302 >GLU^B 202 48.83 99.52 47.54 47.09 100.57 48.15 47.96 100.05 47.85 2 0 16.01 -999 ? O ACY A 301 >ALA^B 203 50.44 94.53 50.28 49.35 93.51 50.36 49.89 94.02 50.32 2 0 11.87 -999 ? CH3 ACY A 301 >GLY^B 204 53.59 93.25 48.55 52.91 92.82 48.54 53.25 93.03 48.54 1 0 15.27 -999 ? OXT ACY A 301 >TRP^B 205 50.48 90.06 50.90 47.34 87.89 49.88 48.91 88.97 50.39 3 0 9.20 -999 ? OXT ACY A 301