REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-09 3KVP COMPND UNCHARACTERIZED PROTEIN YMZC; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 GENE: BSU17350, YMZC; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,Y.CHEN,J.SEETHARAMAN,P.AFONINE,F.FANG,R.XIAO, AUTHOR 2 K.CUNNINGHAM,L.MA,C.X.CHEN,J.K.EVERETT,R.NAIR,T.B.ACTON, AUTHOR 3 B.ROST,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 4 GENOMICS CONSORTIUM (NESG) HET MSE A 35 8 HET MSE B 35 8 HET MSE C 35 8 HET MSE D 35 8 HET MSE E 35 8 HET MSE F 35 8 HET ACY B 73 4 HET ACY B 74 4 SITE 1 AC1 3 GLU B 62 TYR C 39 LEU E 54 SITE 1 AC2 5 LEU B 27 ASN B 30 HIS B 31 PRO F 26 >PRO.A 20 14.36 49.90 85.19 13.51 49.06 83.30 13.94 49.48 84.25 3 0 25.61 -999 ? OXT ACY B 74 >GLN.A 21 13.15 48.31 77.36 12.42 46.74 78.61 12.78 47.53 77.98 2 0 24.97 -999 ? OXT ACY B 74 >PRO.A 22 17.75 47.64 77.09 17.41 49.61 78.09 17.58 48.63 77.59 3 0 21.04 -999 ? CH3 ACY B 74 >THR^A 23 18.72 52.67 75.39 18.67 54.78 75.73 18.69 53.72 75.56 2 0 14.89 -999 ? OXT ACY B 74 >SER^A 24 21.83 53.10 73.23 21.34 51.53 71.52 21.59 52.31 72.38 2 0 14.56 -999 ? CH3 ACY B 74 >PHE^A 25 24.35 56.78 73.37 25.66 56.43 75.81 25.01 56.60 74.59 3 0 11.56 -999 ? CH3 ACY B 74 >PRO^A 26 25.39 57.30 67.44 25.97 55.92 69.11 25.68 56.61 68.27 3 0 8.11 -999 ? CH3 ACY B 74 >LEU.A 27 30.60 57.05 70.77 29.96 57.59 72.77 30.28 57.32 71.77 3 0 10.33 -999 ? CH3 ACY B 74 >GLU.A 28 33.54 60.63 67.67 35.02 62.09 68.08 34.28 61.36 67.88 2 0 10.11 -999 ? CH3 ACY B 74 >HIS.A 29 37.49 56.86 66.70 38.46 58.64 66.15 37.98 57.75 66.42 3 0 14.25 -999 ? CH3 ACY B 74 >ASN.A 30 33.55 51.54 65.31 32.30 50.74 63.78 32.93 51.14 64.54 2 0 15.49 -999 ? CH3 ACY B 74 >HIS^A 31 34.40 53.69 70.99 36.45 53.28 71.08 35.42 53.48 71.03 3 0 15.64 -999 ? CH3 ACY B 74 >PHE^A 32 28.10 50.65 70.63 28.40 47.90 70.96 28.25 49.28 70.80 3 0 16.11 -999 ? CH3 ACY B 74 >GLY^A 33 26.96 53.35 74.46 26.51 52.97 73.87 26.74 53.16 74.17 1 0 13.97 -999 ? CH3 ACY B 74 >VAL^A 34 24.38 51.31 76.26 23.93 49.24 75.75 24.15 50.27 76.00 3 0 17.32 -999 ? CH3 ACY B 74 >MET?A 35 22.60 52.80 79.21 20.83 55.81 81.17 21.71 54.31 80.19 2 0 17.49 -999 ? OXT ACY B 74 >GLU^A 36 19.59 48.01 81.18 19.60 46.10 80.28 19.60 47.05 80.73 2 0 23.88 -999 ? CH3 ACY B 74 >ASP.A 37 19.29 49.02 85.61 20.84 47.58 85.35 20.07 48.30 85.48 2 0 25.97 -999 ? OXT ACY B 74 >GLY.A 38 21.89 53.09 86.60 22.11 52.65 85.97 22.00 52.87 86.29 1 0 23.35 -999 ? OXT ACY B 74 >TYR^A 39 25.93 50.56 85.89 27.11 50.23 88.38 26.52 50.40 87.13 3 0 25.32 -999 ? CH3 ACY B 74 >ILE^A 40 26.58 54.94 80.80 26.28 56.21 80.19 26.43 55.58 80.49 3 0 16.94 -999 ? CH3 ACY B 74 >LYS^A 41 28.59 51.06 79.28 26.64 45.69 81.83 27.62 48.37 80.56 2 0 24.50 -999 ? CH3 ACY B 74 >ILE^A 42 31.80 53.29 76.50 31.07 54.42 75.98 31.43 53.85 76.24 3 0 15.85 -999 ? CH3 ACY B 74 >TYR^A 43 29.95 47.92 74.53 28.33 46.79 76.50 29.14 47.35 75.52 3 0 19.85 -999 ? CH3 ACY B 74 >GLU^A 44 36.08 49.46 69.41 38.05 50.22 69.36 37.06 49.84 69.38 2 0 19.30 -999 ? CH3 ACY B 74 >TYR^A 45 31.99 46.27 65.71 31.96 44.45 63.60 31.98 45.36 64.65 3 0 20.21 -999 ? CH3 ACY B 74 >ASN^A 46 37.74 45.85 66.36 39.40 45.94 65.03 38.57 45.89 65.70 2 0 23.21 -999 ? CH3 ACY B 74 >GLU.A 47 34.39 46.10 59.91 33.80 47.54 58.49 34.09 46.82 59.20 2 0 20.32 -999 ? CH3 ACY B 74 >SER.A 48 38.67 44.32 61.08 40.06 46.07 62.04 39.36 45.20 61.56 2 0 23.83 -999 ? CH3 ACY B 74 >ARG.A 49 41.72 42.16 66.40 40.88 44.43 68.28 41.30 43.30 67.34 2 0 25.37 -999 ? CH3 ACY B 74 >ASN.A 50 34.68 40.37 63.09 32.58 40.06 63.04 33.63 40.21 63.07 2 0 25.57 -999 ? CH3 ACY B 74 >GLU^A 51 37.15 40.42 68.24 39.00 40.29 69.27 38.08 40.36 68.76 2 0 27.88 -999 ? CH3 ACY B 74 >VAL^A 52 33.22 43.78 70.44 31.16 44.35 70.49 32.19 44.06 70.46 3 0 21.90 -999 ? CH3 ACY B 74 >LYS^A 53 35.00 44.94 73.57 39.75 41.88 74.09 37.38 43.41 73.83 2 0 27.90 -999 ? CH3 ACY B 74 >LEU^A 54 32.99 45.94 77.88 32.09 47.10 79.47 32.54 46.52 78.67 3 0 23.02 -999 ? CH3 ACY B 74 >LYS^A 55 35.75 49.67 77.18 38.54 51.60 73.76 37.14 50.63 75.47 2 0 19.90 -999 ? CH3 ACY B 74 >LYS^A 56 34.33 51.59 80.11 36.40 54.38 83.84 35.36 52.99 81.98 2 0 23.18 -999 ? CH3 ACY B 74 >GLU^A 57 31.70 48.73 82.94 31.23 47.07 84.16 31.47 47.90 83.55 2 0 25.72 -999 ? CH3 ACY B 74 >TYR^A 58 29.52 56.74 83.93 28.56 59.19 84.86 29.04 57.97 84.40 3 0 19.74 -999 ? OXT ACY B 74 >ALA^A 59 27.67 54.50 87.32 28.07 54.28 88.73 27.87 54.39 88.03 2 0 24.91 -999 ? OXT ACY B 74 >ASP.A 60 24.05 56.74 85.14 22.93 58.46 84.58 23.49 57.60 84.86 2 0 18.96 -999 ? OXT ACY B 74 >ASP.A 61 24.45 57.22 90.86 26.41 56.66 91.48 25.43 56.94 91.17 2 0 26.17 -999 ? OXT ACY B 74 >GLU.A 62 28.40 61.40 88.58 29.88 62.46 87.44 29.14 61.93 88.01 2 0 21.51 -999 ? OXT ACY B 74 >PRO.B 20 1.59 58.41 76.83 3.32 57.19 77.57 2.46 57.80 77.20 3 0 23.09 -999 ? OXT ACY B 73 >GLN.B 21 7.63 54.41 77.19 7.90 52.41 76.48 7.76 53.41 76.84 2 0 22.72 -999 ? OXT ACY B 74 >PRO.B 22 10.73 59.38 77.07 9.53 58.80 75.25 10.13 59.09 76.16 3 0 17.60 -999 ? OXT ACY B 74 >THR^B 23 12.05 58.81 71.75 11.60 58.07 69.75 11.82 58.44 70.75 2 0 14.59 -999 ? OXT ACY B 74 >SER^B 24 14.76 61.20 70.62 16.46 60.49 72.18 15.61 60.84 71.40 2 0 10.29 -999 ? OXT ACY B 74 >PHE^B 25 15.03 62.76 66.28 13.27 64.90 66.06 14.15 63.83 66.17 3 0 9.75 -999 ? OXT ACY B 74 >PRO^B 26 20.67 61.87 65.47 19.44 63.37 66.56 20.05 62.62 66.01 3 0 4.97 -999 ? OXT ACY B 74 >LEU.B 27 18.92 67.86 64.28 16.78 67.58 64.14 17.85 67.72 64.21 3 0 -6.74 -999 ? OXT ACY B 74s >GLU.B 28 22.36 68.73 60.07 22.53 69.60 58.15 22.45 69.17 59.11 2 0 8.31 -999 ? O ACY B 74 >HIS.B 29 24.49 73.16 62.53 25.14 73.48 60.56 24.82 73.32 61.55 3 0 7.73 -999 ? O ACY B 74 >ASN.B 30 25.20 70.58 68.76 26.50 69.28 69.84 25.85 69.93 69.30 2 0 -5.20 -999 ? OXT ACY B 74s >HIS^B 31 19.83 72.25 66.53 20.37 74.26 66.30 20.10 73.26 66.41 3 0 -8.21 -999 ? OXT ACY B 74s >PHE^B 32 18.85 67.03 71.12 18.79 68.13 73.67 18.82 67.58 72.40 3 0 7.33 -999 ? OXT ACY B 74 >GLY^B 33 14.61 66.35 69.02 15.07 65.78 69.37 14.84 66.06 69.19 1 0 9.23 -999 ? OXT ACY B 74 >VAL^B 34 12.30 64.54 71.36 12.76 64.47 73.46 12.53 64.51 72.41 3 0 12.37 -999 ? OXT ACY B 74 >MET?B 35 8.97 62.94 70.57 5.86 62.23 69.21 7.41 62.58 69.89 2 0 14.83 -999 ? OXT ACY B 73 >GLU^B 36 7.16 62.03 76.17 8.19 62.79 77.86 7.67 62.41 77.02 2 0 19.06 -999 ? OXT ACY B 74 >ASP^B 37 2.80 62.50 75.86 3.49 64.48 76.13 3.15 63.49 75.99 2 0 20.31 -999 ? OXT ACY B 73 >GLY^B 38 2.11 63.30 71.04 2.62 63.64 71.59 2.36 63.47 71.32 1 0 15.41 -999 ? OXT ACY B 73 >TYR^B 39 3.65 68.07 72.68 2.11 70.35 73.14 2.88 69.21 72.91 3 0 16.97 -999 ? OXT ACY B 73 >ILE^B 40 7.70 67.21 67.64 8.39 66.31 66.51 8.04 66.76 67.07 3 0 13.07 -999 ? OXT ACY B 73 >LYS^B 41 10.27 69.42 70.87 8.16 70.82 76.71 9.22 70.12 73.79 2 0 18.85 -999 ? OXT ACY B 74 >ILE^B 42 13.54 70.99 67.79 13.45 70.44 67.16 13.50 70.72 67.48 3 0 11.24 -999 ? OXT ACY B 74 >TYR^B 43 15.59 70.27 73.44 13.39 69.54 75.00 14.49 69.91 74.22 3 0 12.25 -999 ? OXT ACY B 74 >GLU^B 44 21.50 74.87 70.38 22.48 75.62 68.66 21.99 75.25 69.52 2 0 9.78 -999 ? O ACY B 74 >TYR^B 45 24.66 70.58 74.04 26.75 70.55 75.86 25.70 70.57 74.95 3 0 9.34 -999 ? OXT ACY B 74 >ASN^B 46 25.57 76.22 73.00 27.28 77.49 72.68 26.43 76.86 72.84 2 0 13.13 -999 ? O ACY B 74 >GLU^B 47 31.02 71.41 73.58 32.13 70.22 72.23 31.57 70.82 72.91 2 0 10.37 -999 ? O ACY B 74 >SER^B 48 30.87 76.19 74.38 32.05 76.91 72.40 31.46 76.55 73.39 2 0 14.16 -999 ? O ACY B 74 >ARG^B 49 26.64 80.74 75.65 24.02 79.61 74.48 25.33 80.18 75.06 2 0 15.58 -999 ? OXT ACY B 74 >ASN^B 50 28.41 73.78 79.33 27.81 71.98 80.27 28.11 72.88 79.80 2 0 15.07 -999 ? OXT ACY B 74 >GLU^B 51 24.37 77.04 78.98 24.09 79.14 79.10 24.23 78.09 79.04 2 0 17.87 -999 ? OXT ACY B 74 >VAL^B 52 20.63 73.50 76.34 19.95 71.46 76.55 20.29 72.48 76.44 3 0 11.89 -999 ? OXT ACY B 74 >LYS^B 53 18.06 75.86 74.83 17.36 79.82 77.39 17.71 77.84 76.11 2 0 18.40 -999 ? OXT ACY B 74 >LEU^B 54 13.35 74.60 74.56 11.54 73.54 73.92 12.45 74.07 74.24 3 0 15.57 -999 ? OXT ACY B 74 >LYS^B 55 14.19 76.11 70.25 17.80 76.98 67.31 15.99 76.54 68.78 2 0 12.54 -999 ? OXT ACY B 74 >LYS^B 56 10.78 74.98 68.98 8.37 76.76 64.57 9.57 75.87 66.78 2 0 14.78 -999 ? OXT ACY B 73 >GLU^B 57 6.53 72.51 72.30 6.18 73.35 74.21 6.36 72.93 73.26 2 0 19.78 -999 ? OXT ACY B 73 >TYR^B 58 5.75 71.93 65.85 6.99 73.63 64.03 6.37 72.78 64.94 3 0 11.76 -999 ? OXT ACY B 73 >ALA^B 59 1.55 70.00 69.32 0.22 70.71 69.43 0.89 70.36 69.38 2 0 13.72 -999 ? OXT ACY B 73 >ASP^B 60 0.87 65.47 67.80 2.80 64.74 68.27 1.84 65.10 68.03 2 0 12.49 -999 ? OXT ACY B 73 >ASP^B 61 -1.24 69.19 64.23 -0.32 70.90 65.03 -0.78 70.04 64.63 2 0 9.65 -999 ? OXT ACY B 73 >GLU^B 62 -0.60 68.12 58.97 -1.05 66.15 59.62 -0.83 67.14 59.30 2 0 -4.06 -999 ? OXT ACY B 73s >GLN^C 21 7.11 45.80 70.89 6.11 43.94 71.04 6.61 44.87 70.96 2 0 27.55 -999 ? CH3 ACY B 73 >PRO^C 22 7.98 49.61 68.24 9.90 48.58 68.82 8.94 49.10 68.53 3 0 22.35 -999 ? OXT ACY B 74 >THR^C 23 13.68 50.29 67.73 15.61 49.50 68.33 14.64 49.89 68.03 2 0 17.98 -999 ? CH3 ACY B 74 >SER^C 24 15.17 52.02 64.70 14.18 54.22 64.77 14.68 53.12 64.73 2 0 15.20 -999 ? OXT ACY B 74 >PHE^C 25 19.29 50.52 63.03 18.80 48.16 61.58 19.05 49.34 62.31 3 0 16.78 -999 ? CH3 ACY B 74 >PRO^C 26 21.34 56.01 62.28 19.90 54.66 61.17 20.62 55.34 61.72 3 0 11.14 -999 ? CH3 ACY B 74 >LEU^C 27 21.53 52.46 56.86 21.12 50.51 57.69 21.32 51.49 57.27 3 0 16.16 -999 ? CH3 ACY B 74 >GLU^C 28 26.45 54.26 54.82 28.01 53.23 53.80 27.23 53.75 54.31 2 0 16.81 -999 ? CH3 ACY B 74 >HIS^C 29 23.97 55.74 50.24 26.00 55.75 49.74 24.98 55.75 49.99 3 0 18.28 -999 ? CH3 ACY B 74 >ASN^C 30 18.38 58.59 52.67 17.81 60.39 53.64 18.10 59.49 53.16 2 0 15.10 -999 ? CH3 ACY B 74 >HIS^C 31 19.09 52.60 52.57 19.26 52.44 50.49 19.17 52.52 51.53 3 0 19.79 -999 ? CH3 ACY B 74 >PHE^C 32 14.92 54.34 57.95 12.26 54.44 57.12 13.59 54.39 57.54 3 0 16.55 -999 ? CH3 ACY B 73 >GLY^C 33 16.24 50.05 59.82 16.03 50.73 60.20 16.13 50.39 60.01 1 0 18.14 -999 ? CH3 ACY B 74 >VAL^C 34 13.38 49.11 62.06 11.44 50.07 61.99 12.41 49.59 62.03 3 0 20.12 -999 ? CH3 ACY B 74 >MET?C 35 13.89 46.25 64.46 15.14 43.32 66.10 14.51 44.78 65.28 2 0 23.45 -999 ? CH3 ACY B 74 >GLU^C 36 8.31 46.09 65.81 7.11 47.51 64.84 7.71 46.80 65.32 2 0 21.47 -999 ? CH3 ACY B 73 >ASP^C 37 7.88 41.65 66.86 6.66 40.92 68.43 7.27 41.29 67.64 2 0 28.71 -999 ? CH3 ACY B 73 >GLY^C 38 12.22 39.52 65.94 11.90 40.15 65.56 12.06 39.84 65.75 1 0 28.16 -999 ? CH3 ACY B 74 >TYR^C 39 9.76 39.82 61.88 8.58 37.29 61.85 9.17 38.55 61.86 3 0 -28.96 -999 ? CH3 ACY B 73s >ILE^C 40 15.79 43.21 60.83 17.15 43.44 61.25 16.47 43.32 61.04 3 0 23.44 -999 ? CH3 ACY B 74 >LYS^C 41 12.90 45.59 58.04 7.88 46.15 60.81 10.39 45.87 59.42 2 0 21.30 -999 ? CH3 ACY B 73 >ILE^C 42 16.37 47.39 55.52 17.50 47.01 55.58 16.94 47.20 55.55 3 0 21.88 -999 ? CH3 ACY B 74 >TYR^C 43 11.88 51.03 55.80 10.08 49.38 57.12 10.98 50.20 56.46 3 0 18.02 -999 ? CH3 ACY B 73 >GLU^C 44 16.37 54.53 49.94 16.69 54.10 47.88 16.53 54.31 48.91 2 0 19.97 -999 ? CH3 ACY B 73 >TYR^C 45 13.05 59.69 52.91 11.93 62.22 52.52 12.49 60.96 52.72 3 0 11.81 -999 ? CH3 ACY B 73 >ASN^C 46 13.67 58.55 47.23 14.60 59.40 45.52 14.14 58.97 46.37 2 0 16.86 -999 ? CH3 ACY B 73 >GLU^C 47 15.21 65.06 50.08 16.73 66.05 51.16 15.97 65.55 50.62 2 0 15.17 -999 ? O ACY B 73 >SER^C 48 14.04 63.62 45.77 14.65 63.65 43.46 14.35 63.63 44.62 2 0 17.11 -999 ? CH3 ACY B 73 >ARG^C 49 11.00 58.67 42.67 8.39 57.99 41.16 9.70 58.33 41.91 2 0 16.75 -999 ? CH3 ACY B 73 >ASN^C 50 8.97 63.57 48.83 8.02 63.70 50.74 8.50 63.63 49.79 2 0 7.56 -999 ? CH3 ACY B 73 >GLU^C 51 9.15 57.82 47.00 8.20 57.05 45.27 8.67 57.43 46.14 2 0 14.15 -999 ? CH3 ACY B 73 >VAL^C 52 9.93 55.67 51.41 9.17 55.65 53.47 9.55 55.66 52.44 3 0 12.78 -999 ? CH3 ACY B 73 >LYS^C 53 10.09 52.02 50.42 13.05 55.15 47.76 11.57 53.58 49.09 2 0 16.80 -999 ? CH3 ACY B 73 >LEU^C 54 9.54 47.78 52.63 9.62 46.23 54.13 9.58 47.01 53.38 3 0 20.18 -999 ? CH3 ACY B 73 >LYS^C 55 13.68 47.11 50.75 15.37 49.38 46.97 14.52 48.25 48.86 2 0 22.46 -999 ? CH3 ACY B 73 >LYS^C 56 14.40 43.98 52.78 15.94 39.30 51.56 15.17 41.64 52.17 2 0 30.00 -999 ? CH3 ACY B 73 >GLU^C 57 10.43 42.99 55.53 8.46 42.57 56.26 9.44 42.78 55.89 2 0 24.02 -999 ? CH3 ACY B 73 >TYR^C 58 16.67 39.57 56.79 18.22 39.53 54.47 17.44 39.55 55.63 3 0 28.12 -999 ? CH3 ACY B 74 >ALA^C 59 13.53 37.21 60.89 12.81 35.89 60.91 13.17 36.55 60.90 2 0 31.60 -999 ? CH3 ACY B 74 >ASP^C 60 16.18 37.88 64.89 18.05 38.33 65.78 17.12 38.11 65.33 2 0 27.10 -999 ? CH3 ACY B 74 >ASP^C 61 15.29 32.66 63.85 14.77 32.89 65.88 15.03 32.78 64.87 2 0 33.26 -999 ? CH3 ACY B 74 >GLU^C 62 14.72 34.12 58.55 13.83 34.82 56.78 14.28 34.47 57.66 2 0 33.10 -999 ? CH3 ACY B 74 >LEU^C 63 20.06 37.14 60.71 19.30 38.77 59.47 19.68 37.95 60.09 3 0 27.72 -999 ? CH3 ACY B 74 >GLU^C 64 20.91 33.67 65.60 22.24 32.34 66.58 21.57 33.01 66.09 2 0 32.23 -999 ? CH3 ACY B 74 >LEU^C 65 21.78 31.08 58.98 23.32 32.42 58.18 22.55 31.75 58.58 3 0 33.63 -999 ? CH3 ACY B 74 >GLN^D 21 12.35 42.99 76.10 12.09 41.93 77.95 12.22 42.46 77.02 2 0 28.70 -999 ? CH3 ACY B 74 >PRO^D 22 13.90 45.25 70.73 14.89 45.66 72.70 14.39 45.46 71.71 3 0 22.63 -999 ? CH3 ACY B 74 >THR^D 23 17.52 48.90 71.49 18.79 50.06 72.80 18.15 49.48 72.14 2 0 17.16 -999 ? CH3 ACY B 74 >SER^D 24 19.64 49.58 68.39 18.06 50.26 66.68 18.85 49.92 67.54 2 0 15.95 -999 ? CH3 ACY B 74 >PHE^D 25 24.10 50.69 68.77 25.34 48.27 69.36 24.72 49.48 69.06 3 0 15.24 -999 ? CH3 ACY B 74 >PRO^D 26 24.05 54.82 64.61 24.05 52.58 64.64 24.05 53.70 64.62 3 0 10.89 -999 ? CH3 ACY B 74 >LEU^D 27 28.44 50.25 63.73 28.48 49.29 65.65 28.46 49.77 64.69 3 0 15.02 -999 ? CH3 ACY B 74 >GLU^D 28 32.53 53.73 61.56 34.66 53.70 61.84 33.59 53.72 61.70 2 0 14.78 -999 ? CH3 ACY B 74 >HIS^D 29 32.82 50.71 57.03 34.62 51.79 57.00 33.72 51.25 57.02 3 0 18.02 -999 ? CH3 ACY B 74 >ASN^D 30 26.16 49.89 55.80 24.63 51.12 54.97 25.39 50.50 55.39 2 0 17.34 -999 ? CH3 ACY B 74 >HIS^D 31 29.10 46.76 60.09 30.40 45.75 58.80 29.75 46.25 59.45 3 0 19.82 -999 ? CH3 ACY B 74 >PHE^D 32 22.38 47.44 62.04 21.01 45.31 60.80 21.69 46.38 61.42 3 0 18.99 -999 ? CH3 ACY B 74 >GLY^D 33 23.99 46.66 66.50 23.36 47.15 66.32 23.67 46.91 66.41 1 0 17.81 -999 ? CH3 ACY B 74 >VAL^D 34 21.11 45.45 68.58 19.29 44.72 67.70 20.20 45.08 68.14 3 0 20.12 -999 ? CH3 ACY B 74 >MET?D 35 21.11 44.94 72.30 22.23 44.75 75.77 21.67 44.84 74.03 2 0 22.15 -999 ? CH3 ACY B 74 >GLU^D 36 16.07 41.92 72.71 15.01 41.12 71.07 15.54 41.52 71.89 2 0 25.98 -999 ? CH3 ACY B 74 >ASP^D 37 18.08 39.19 76.37 16.07 38.54 76.33 17.07 38.87 76.35 2 0 29.35 -999 ? CH3 ACY B 74 >GLY^D 38 21.83 40.19 77.72 21.58 40.07 76.94 21.71 40.13 77.33 1 0 27.11 -999 ? CH3 ACY B 74 >TYR^D 39 22.16 37.38 74.03 22.00 34.97 75.41 22.08 36.18 74.72 3 0 29.71 -999 ? CH3 ACY B 74 >ILE^D 40 25.99 42.95 72.14 26.74 44.17 72.40 26.37 43.56 72.27 3 0 21.77 -999 ? CH3 ACY B 74 >LYS^D 41 24.36 41.36 68.13 18.59 39.44 69.05 21.48 40.40 68.59 2 0 26.05 -999 ? CH3 ACY B 74 >ILE^D 42 27.78 43.47 65.46 28.16 44.00 66.05 27.97 43.74 65.75 3 0 20.84 -999 ? CH3 ACY B 74 >TYR^D 43 22.58 42.67 62.64 20.95 41.14 64.30 21.77 41.91 63.47 3 0 22.94 -999 ? CH3 ACY B 74 >GLU^D 44 27.70 44.86 56.65 29.48 44.15 55.71 28.59 44.51 56.18 2 0 23.12 -999 ? CH3 ACY B 74 >TYR^D 45 21.72 47.10 54.64 20.20 47.48 52.34 20.96 47.29 53.49 3 0 21.71 -999 ? CH3 ACY B 74 >ASN^D 46 25.62 44.08 51.69 26.81 44.33 49.94 26.22 44.21 50.82 2 0 25.80 -999 ? CH3 ACY B 74 >GLU^D 47 22.55 50.22 49.19 22.97 52.31 49.23 22.76 51.27 49.21 2 0 20.88 -999 ? CH3 ACY B 74 >SER^D 48 24.81 46.50 46.91 26.56 45.19 45.86 25.68 45.84 46.38 2 0 27.92 -999 ? CH3 ACY B 74 >ARG^D 49 26.34 40.47 48.07 25.14 37.86 46.94 25.74 39.16 47.51 2 0 32.73 -999 ? CH3 ACY B 74 >ASN^D 50 19.41 44.67 48.42 17.60 45.01 49.48 18.51 44.84 48.95 2 0 26.44 -999 ? CH3 ACY B 73 >GLU^D 51 22.77 40.41 51.82 23.27 38.78 50.57 23.02 39.59 51.19 2 0 30.04 -999 ? CH3 ACY B 74 >VAL^D 52 21.89 41.98 55.96 20.37 42.35 57.46 21.13 42.16 56.71 3 0 24.51 -999 ? CH3 ACY B 74 >LYS^D 53 24.16 39.53 57.74 27.70 36.99 53.11 25.93 38.26 55.42 2 0 30.42 -999 ? CH3 ACY B 74 >LEU^D 54 23.78 37.74 62.21 23.62 37.91 64.37 23.70 37.82 63.29 3 0 26.79 -999 ? CH3 ACY B 74 >LYS^D 55 28.28 39.29 61.84 31.57 40.60 58.90 29.92 39.94 60.37 2 0 25.63 -999 ? CH3 ACY B 74 >LYS^D 56 28.85 38.69 65.57 31.47 35.84 67.44 30.16 37.26 66.51 2 0 29.24 -999 ? CH3 ACY B 74 >GLU^D 57 24.55 37.21 68.38 22.95 35.76 68.42 23.75 36.48 68.40 2 0 28.85 -999 ? CH3 ACY B 74 >TYR^D 58 30.26 39.38 71.95 32.72 39.49 70.60 31.49 39.43 71.27 3 0 26.23 -999 ? CH3 ACY B 74 >ALA^D 59 26.44 37.54 75.75 26.38 36.25 76.54 26.41 36.89 76.15 2 0 30.06 -999 ? CH3 ACY B 74 >ASP^D 60 25.88 41.76 78.11 26.60 43.38 79.24 26.24 42.57 78.67 2 0 24.84 -999 ? CH3 ACY B 74 >ASP^D 61 27.49 37.67 81.36 27.10 36.12 80.01 27.30 36.89 80.69 2 0 31.59 -999 ? CH3 ACY B 74 >GLU^D 62 30.68 36.89 76.28 30.91 35.46 74.70 30.80 36.17 75.49 2 0 30.71 -999 ? CH3 ACY B 74 >LEU^D 63 30.99 41.91 76.95 31.00 42.13 74.80 30.99 42.02 75.88 3 0 25.08 -999 ? CH3 ACY B 74 >GLU^D 64 30.17 43.26 82.88 28.41 43.91 81.94 29.29 43.59 82.41 2 0 26.09 -999 ? CH3 ACY B 74 >LEU^D 65 33.81 37.77 82.10 32.83 36.77 83.80 33.32 37.27 82.95 3 0 32.93 -999 ? CH3 ACY B 74 >GLU^D 66 36.99 41.42 77.31 35.85 43.27 77.18 36.42 42.34 77.25 2 0 26.07 -999 ? CH3 ACY B 74 >HIS^D 67 35.77 46.05 81.08 36.16 48.02 81.70 35.97 47.04 81.39 3 0 25.46 -999 ? CH3 ACY B 74 >HIS^D 68 34.88 43.02 85.46 32.93 43.79 85.42 33.91 43.40 85.44 3 0 29.81 -999 ? CH3 ACY B 74 >HIS^D 69 42.22 42.97 83.76 42.95 44.90 83.37 42.59 43.93 83.57 3 0 31.95 -999 ? CH3 ACY B 74 >GLN^E 21 6.22 50.58 72.54 5.66 48.60 72.01 5.94 49.59 72.27 2 0 24.67 -999 ? CH3 ACY B 73 >PRO^E 22 6.55 57.09 70.92 7.17 55.14 69.97 6.86 56.12 70.44 3 0 19.05 -999 ? OXT ACY B 73 >THR^E 23 10.90 55.03 67.78 11.85 53.47 66.58 11.37 54.25 67.18 2 0 17.12 -999 ? OXT ACY B 74 >SER^E 24 12.81 57.64 65.81 13.39 59.44 67.33 13.10 58.54 66.57 2 0 12.10 -999 ? OXT ACY B 74 >PHE^E 25 14.77 56.55 61.79 12.58 56.37 60.06 13.67 56.46 60.93 3 0 15.06 -999 ? OXT ACY B 74 >PRO^E 26 19.67 59.74 62.66 17.49 60.12 62.11 18.58 59.93 62.38 3 0 8.95 -999 ? CH3 ACY B 74 >LEU^E 27 16.56 61.10 57.18 15.13 59.49 56.94 15.84 60.30 57.06 3 0 13.76 -999 ? CH3 ACY B 74 >GLU^E 28 21.12 61.69 54.11 21.94 61.33 52.19 21.53 61.51 53.15 2 0 14.64 -999 ? CH3 ACY B 74 >HIS^E 29 19.79 67.01 52.96 21.26 66.77 51.49 20.53 66.89 52.23 3 0 14.05 -999 ? O ACY B 74 >ASN^E 30 17.92 69.01 59.08 19.06 69.81 60.70 18.49 69.41 59.89 2 0 8.28 -999 ? O ACY B 74 >HIS^E 31 14.55 65.32 55.67 14.27 66.70 54.11 14.41 66.01 54.89 3 0 12.54 -999 ? O ACY B 73 >PHE^E 32 13.26 64.03 62.46 11.38 65.90 63.26 12.32 64.96 62.86 3 0 12.13 -999 ? OXT ACY B 74 >GLY^E 33 11.59 59.62 60.88 11.95 59.85 61.59 11.77 59.73 61.23 1 0 13.11 -999 ? CH3 ACY B 73 >VAL^E 34 9.31 58.45 63.65 8.67 59.78 65.25 8.99 59.11 64.45 3 0 13.85 -999 ? CH3 ACY B 73 >MET?E 35 7.72 55.00 63.60 7.58 51.14 62.21 7.65 53.07 62.91 2 0 17.35 -999 ? CH3 ACY B 73 >GLU^E 36 4.33 56.69 67.27 3.23 56.04 68.96 3.78 56.37 68.12 2 0 17.15 -999 ? OXT ACY B 73 >ASP^E 37 1.33 51.54 66.71 -0.28 52.64 65.89 0.52 52.09 66.30 2 0 17.33 -999 ? CH3 ACY B 73 >GLY^E 38 2.78 50.65 62.04 2.89 51.44 62.24 2.84 51.04 62.14 1 0 16.73 -999 ? CH3 ACY B 73 >TYR^E 39 0.44 54.38 61.20 -2.01 53.04 61.35 -0.78 53.71 61.27 3 0 13.87 -999 ? CH3 ACY B 73 >ILE^E 40 7.05 55.34 58.41 8.41 54.81 58.91 7.73 55.07 58.66 3 0 12.76 -999 ? CH3 ACY B 73 >LYS^E 41 6.20 59.66 59.44 3.26 58.18 63.66 4.73 58.92 61.55 2 0 11.83 -999 ? CH3 ACY B 73 >ILE^E 42 9.55 61.28 56.42 10.71 60.46 56.59 10.13 60.87 56.50 3 0 9.79 -999 ? CH3 ACY B 73 >TYR^E 43 8.42 64.82 61.11 6.23 63.64 62.35 7.33 64.23 61.73 3 0 9.05 -999 ? OXT ACY B 73 >GLU^E 44 13.43 69.54 56.67 13.05 70.88 55.07 13.24 70.21 55.87 2 0 11.44 -999 ? O ACY B 73 >TYR^E 45 14.76 71.42 62.77 15.44 73.64 64.31 15.10 72.53 63.54 3 0 11.41 -999 ? OXT ACY B 74 >ASN^E 46 13.67 74.51 57.96 14.68 75.93 56.75 14.18 75.22 57.35 2 0 15.17 -999 ? O ACY B 73 >GLU^E 47 19.33 75.28 62.63 21.26 74.40 62.62 20.29 74.84 62.62 2 0 9.05 -999 ? O ACY B 74 >SER^E 48 17.31 78.58 59.64 16.60 78.86 57.35 16.95 78.72 58.49 2 0 16.90 -999 ? O ACY B 74 >ARG^E 49 11.62 79.30 56.38 11.38 76.37 55.53 11.50 77.83 55.95 2 0 12.67 -999 ? O ACY B 73 >ASN^E 50 13.36 78.35 64.15 13.53 77.51 66.10 13.45 77.93 65.12 2 0 15.45 -999 ? OXT ACY B 74 >GLU^E 51 9.79 77.42 60.37 8.90 78.21 58.59 9.34 77.81 59.48 2 0 13.08 -999 ? O ACY B 73 >VAL^E 52 9.44 71.60 61.51 9.86 70.04 63.00 9.65 70.82 62.25 3 0 11.29 -999 ? OXT ACY B 73 >LYS^E 53 6.99 70.06 59.03 10.55 72.68 58.40 8.77 71.37 58.71 2 0 10.56 -999 ? O ACY B 73 >LEU^E 54 4.28 66.16 58.38 3.81 64.06 58.58 4.05 65.11 58.48 3 0 -4.48 -999 ? OXT ACY B 73s >LYS^E 55 7.14 65.58 54.69 11.46 67.08 51.97 9.30 66.33 53.33 2 0 9.78 -999 ? O ACY B 73 >LYS^E 56 5.54 62.13 54.28 5.73 57.32 50.19 5.63 59.72 52.24 2 0 10.14 -999 ? CH3 ACY B 73 >GLU^E 57 2.02 61.61 57.06 0.06 62.41 57.33 1.04 62.01 57.20 2 0 4.55 -999 ? CH3 ACY B 73 >TYR^E 58 5.19 54.36 54.28 6.01 51.83 53.46 5.60 53.09 53.87 3 0 13.07 -999 ? CH3 ACY B 73 >ALA^E 59 1.88 52.68 56.74 0.36 52.58 56.76 1.12 52.63 56.75 2 0 13.26 -999 ? CH3 ACY B 73 >ASP^E 60 4.01 48.53 58.16 5.84 47.46 58.03 4.93 47.99 58.10 2 0 18.90 -999 ? CH3 ACY B 73 >ASP^E 61 -0.20 48.47 54.19 -1.46 47.91 55.79 -0.83 48.19 54.99 2 0 18.00 -999 ? CH3 ACY B 73 >GLU^E 62 6.26 46.77 51.13 6.83 48.52 50.08 6.54 47.65 50.61 2 0 18.35 -999 ? CH3 ACY B 73 >LEU^E 63 4.18 45.69 47.31 5.85 47.06 47.14 5.02 46.37 47.22 3 0 20.81 -999 ? CH3 ACY B 73 >PRO^F 20 8.88 56.28 85.63 9.13 56.91 83.49 9.01 56.59 84.56 3 0 24.57 -999 ? OXT ACY B 74 >GLN^F 21 10.87 53.77 78.68 11.45 51.92 79.56 11.16 52.85 79.12 2 0 22.30 -999 ? OXT ACY B 74 >PRO^F 22 15.96 54.46 79.84 14.52 56.11 79.40 15.24 55.29 79.62 3 0 18.39 -999 ? OXT ACY B 74 >THR^F 23 15.98 57.54 75.57 14.90 58.86 74.28 15.44 58.20 74.92 2 0 13.29 -999 ? OXT ACY B 74 >SER^F 24 19.41 58.76 74.41 20.56 56.68 74.11 19.98 57.72 74.26 2 0 11.95 -999 ? OXT ACY B 74 >PHE^F 25 19.93 62.77 72.09 20.05 64.92 73.89 19.99 63.84 72.99 3 0 7.19 -999 ? OXT ACY B 74 >PRO^F 26 23.50 60.67 67.93 23.59 61.26 70.09 23.55 60.96 69.01 3 0 -4.89 -999 ? CH3 ACY B 74s >LEU^F 27 25.77 65.74 71.20 23.96 66.59 72.12 24.87 66.17 71.66 3 0 -4.69 -999 ? OXT ACY B 74s >GLU^F 28 28.32 68.20 66.83 28.71 70.17 66.07 28.52 69.18 66.45 2 0 5.08 -999 ? O ACY B 74 >HIS^F 29 33.27 67.92 69.44 33.43 69.39 67.96 33.35 68.66 68.70 3 0 9.12 -999 ? O ACY B 74 >ASN^F 30 32.99 61.78 72.01 33.42 59.97 70.99 33.20 60.88 71.50 2 0 10.41 -999 ? CH3 ACY B 74 >HIS^F 31 29.79 66.32 74.33 31.47 67.42 74.94 30.63 66.87 74.64 3 0 10.30 -999 ? OXT ACY B 74 >PHE^F 32 26.30 60.31 75.31 27.14 59.16 77.73 26.72 59.73 76.52 3 0 11.52 -999 ? CH3 ACY B 74 >GLY^F 33 22.46 63.00 75.90 22.44 62.23 75.57 22.45 62.62 75.74 1 0 9.30 -999 ? OXT ACY B 74 >VAL^F 34 19.71 61.10 77.63 20.44 59.91 79.31 20.08 60.51 78.47 3 0 13.04 -999 ? OXT ACY B 74 >MET?F 35 16.12 61.93 78.55 13.77 64.60 78.48 14.95 63.26 78.52 2 0 15.09 -999 ? OXT ACY B 74 >GLU^F 36 15.61 58.18 82.82 17.36 57.21 83.54 16.49 57.70 83.18 2 0 19.58 -999 ? OXT ACY B 74 >ASP^F 37 11.49 60.77 84.65 9.87 61.38 85.89 10.68 61.08 85.27 2 0 23.69 -999 ? OXT ACY B 74 >GLY^F 38 11.37 65.17 82.46 12.03 64.75 82.50 11.70 64.96 82.48 1 0 19.64 -999 ? OXT ACY B 74 >TYR^F 39 15.20 65.39 85.43 14.23 66.49 87.81 14.71 65.94 86.62 3 0 21.43 -999 ? OXT ACY B 74 >ILE^F 40 17.51 67.00 79.05 17.00 67.11 77.57 17.25 67.06 78.31 3 0 12.92 -999 ? OXT ACY B 74 >LYS^F 41 21.32 64.92 80.97 19.78 60.90 83.43 20.55 62.91 82.20 2 0 17.47 -999 ? OXT ACY B 74 >ILE^F 42 24.54 67.15 78.18 23.98 67.28 77.50 24.26 67.22 77.84 3 0 10.80 -999 ? OXT ACY B 74 >TYR^F 43 26.29 61.83 80.13 24.42 61.01 82.00 25.36 61.42 81.06 3 0 14.72 -999 ? OXT ACY B 74 >GLU^F 44 33.13 64.08 76.52 34.61 65.56 76.45 33.87 64.82 76.48 2 0 13.93 -999 ? CH3 ACY B 74 >TYR^F 45 33.49 57.98 75.72 35.46 55.97 75.67 34.47 56.98 75.69 3 0 15.18 -999 ? CH3 ACY B 74 >ASN^F 46 37.22 62.01 77.36 38.97 62.95 76.64 38.10 62.48 77.00 2 0 17.27 -999 ? CH3 ACY B 74 >GLU^F 47 38.76 56.91 72.39 38.58 56.55 70.28 38.67 56.73 71.33 2 0 15.92 -999 ? CH3 ACY B 74 >SER^F 48 41.52 59.44 75.11 43.39 60.94 74.98 42.45 60.19 75.04 2 0 20.38 -999 ? CH3 ACY B 74 >ARG^F 49 41.43 62.71 80.79 39.44 64.66 79.52 40.43 63.68 80.15 2 0 19.44 -999 ? CH3 ACY B 74 >ASN^F 50 39.24 55.17 78.76 37.91 53.50 78.68 38.57 54.34 78.72 2 0 20.85 -999 ? CH3 ACY B 74 >GLU^F 51 36.77 60.58 81.89 38.23 61.58 83.07 37.50 61.08 82.48 2 0 21.48 -999 ? CH3 ACY B 74 >VAL^F 52 32.51 59.36 80.83 30.80 58.20 80.24 31.65 58.78 80.53 3 0 16.73 -999 ? CH3 ACY B 74 >LYS^F 53 31.47 62.54 82.61 35.45 65.36 82.11 33.46 63.95 82.36 2 0 18.95 -999 ? CH3 ACY B 74 >LEU^F 54 27.32 64.06 84.58 25.24 64.61 84.48 26.28 64.33 84.53 3 0 17.66 -999 ? OXT ACY B 74 >LYS^F 55 28.33 67.68 81.89 31.57 69.74 77.38 29.95 68.71 79.64 2 0 13.52 -999 ? OXT ACY B 74 >LYS^F 56 24.93 69.36 82.39 25.42 74.98 82.69 25.18 72.17 82.54 2 0 18.10 -999 ? OXT ACY B 74 >GLU^F 57 20.03 66.97 84.90 19.93 65.71 86.61 19.98 66.34 85.75 2 0 19.81 -999 ? OXT ACY B 74 >TYR^F 58 18.97 71.93 81.25 20.94 73.82 80.66 19.95 72.88 80.95 3 0 15.91 -999 ? OXT ACY B 74 >ALA^F 59 14.30 69.60 83.40 13.85 69.47 84.84 14.07 69.54 84.12 2 0 20.54 -999 ? OXT ACY B 74 >ASP^F 60 11.38 73.02 83.49 9.65 71.86 83.72 10.52 72.44 83.60 2 0 22.50 -999 ? OXT ACY B 74 >ASP^F 61 13.87 74.25 78.25 15.45 73.12 79.17 14.66 73.68 78.71 2 0 16.25 -999 ? OXT ACY B 74