REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 31-MAY-06 2H6L COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ARCHAEOGLOBUS FULGIDUS; SOURCE 3 ORGANISM_TAXID: 2234; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET21 AUTHOR A.P.KUZIN,M.ABASHIDZE,Y.FANG,C.CHEN,K.CUNNINGHAM,K.CONOVER, AUTHOR 2 L.C.MA,R.XIAO,T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT, AUTHOR 3 NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 1 8 HET MSE A 67 8 HET MSE A 81 8 HET MSE B 1 8 HET MSE B 67 8 HET MSE B 81 8 HET MSE C 1 8 HET MSE C 67 8 HET MSE C 81 8 HET ZN A 401 1 HET ZN B 402 1 HET ZN C 403 1 HET ACY A 301 4 HET ACY B 302 4 HET ACY C 303 4 SITE 1 AC1 5 TYR A 61 HIS A 89 HIS A 91 HIS A 104 SITE 1 AC2 4 HIS B 89 HIS B 91 HIS B 104 ACY B 302 SITE 1 AC3 5 TYR C 61 HIS C 89 HIS C 91 HIS C 104 SITE 1 AC4 8 TYR A 54 TYR A 61 HIS A 89 HIS A 91 SITE 1 AC5 8 GLY A 44 GLU A 71 TYR B 54 TYR B 61 SITE 1 AC6 7 GLU B 71 TYR C 54 TYR C 61 HIS C 89 >MET?A 1 62.09 -4.07 37.46 59.59 -0.79 38.63 60.84 -2.43 38.04 2 0 16.81 -999 ? CH3 ACY A 301 >LYS^A 2 64.61 -2.08 35.42 66.46 -6.28 32.71 65.53 -4.18 34.06 2 0 15.27 -999 ? CH3 ACY A 301 >VAL^A 3 64.98 1.62 36.23 64.33 2.40 38.16 64.66 2.01 37.19 3 0 18.26 -999 ? CH3 ACY A 301 >PHE^A 4 66.79 2.56 32.04 67.15 -0.12 31.32 66.97 1.22 31.68 3 0 15.63 -999 ? CH3 ACY A 301 >GLU^A 5 67.56 9.09 37.56 68.33 9.14 39.53 67.95 9.11 38.54 2 0 24.97 -999 ? CH3 ACY A 301 >PHE^A 6 67.01 9.35 31.49 67.11 6.85 30.22 67.06 8.10 30.85 3 0 18.67 -999 ? CH3 ACY A 301 >GLU^A 7 69.18 15.55 35.40 71.02 16.60 35.61 70.10 16.07 35.50 2 0 28.75 -999 ? ZN ZN A 401 >VAL.A 8 65.33 16.75 31.38 63.32 16.51 32.18 64.32 16.63 31.78 3 0 23.67 -999 ? ZN ZN A 401 >GLY.A 9 66.46 20.04 29.86 65.92 19.70 29.34 66.19 19.87 29.60 1 0 26.52 -999 ? ZN ZN A 401 >LYS^A 10 65.61 20.60 26.20 70.71 21.18 24.42 68.16 20.89 25.31 2 0 28.07 -999 ? CH3 ACY B 302 >GLY^A 11 62.34 20.24 24.35 62.96 20.62 23.85 62.65 20.43 24.10 1 0 20.74 -999 ? CH3 ACY B 302 >PHE^A 12 63.92 19.32 20.17 66.63 19.75 20.65 65.28 19.54 20.41 3 0 21.34 -999 ? CH3 ACY B 302 >LEU^A 13 57.51 21.75 18.81 55.91 21.85 20.26 56.71 21.80 19.53 3 0 13.83 -999 ? CH3 ACY B 302 >LEU^A 14 59.60 18.10 14.74 61.30 17.28 15.79 60.45 17.69 15.26 3 0 15.15 -999 ? CH3 ACY B 302 >ARG^A 15 55.45 22.60 9.31 54.04 23.95 6.91 54.74 23.27 8.11 2 0 11.80 -999 ? CH3 ACY B 302 >LEU.A 16 56.65 15.40 10.09 57.22 14.43 11.93 56.93 14.91 11.01 3 0 11.79 -999 ? CH3 ACY B 302 >ASP.A 17 58.64 16.58 5.15 60.17 17.95 5.61 59.41 17.26 5.38 2 0 16.08 -999 ? CH3 ACY B 302 >TYR.A 18 52.43 16.35 2.23 50.47 15.34 0.51 51.45 15.84 1.37 3 0 11.89 -999 ? OXT ACY B 302 >GLY.A 19 54.60 12.58 2.07 54.98 12.68 2.71 54.79 12.63 2.39 1 0 14.24 -999 ? OXT ACY B 302 >LYS.A 20 57.55 11.18 4.05 61.18 12.46 0.12 59.36 11.82 2.08 2 0 20.54 -999 ? CH3 ACY B 302 >ASP~A 21 58.44 7.11 6.61 57.86 5.72 8.10 58.15 6.42 7.36 2 0 14.88 -999 ? ZN ZN A 401 >LEU~A 22 55.35 9.15 10.84 54.66 9.98 12.71 55.00 9.57 11.77 3 0 12.52 -999 ? CH3 ACY B 302 >VAL~A 23 59.07 7.10 11.95 58.83 5.06 12.66 58.95 6.08 12.31 3 0 12.14 -999 ? ZN ZN A 401 >ARG~A 24 62.76 5.11 8.12 63.69 2.19 8.24 63.23 3.65 8.18 2 0 15.48 -999 ? ZN ZN A 401 >GLN~A 25 60.15 12.40 8.15 58.65 13.82 7.66 59.40 13.11 7.90 2 0 14.45 -999 ? CH3 ACY B 302 >ILE~A 26 60.89 10.66 14.62 59.93 10.73 15.74 60.41 10.69 15.18 3 0 14.78 -999 ? ZN ZN A 401 >GLU~A 27 63.72 6.66 13.47 64.18 4.59 13.38 63.95 5.62 13.43 2 0 13.22 -999 ? ZN ZN A 401 >GLU~A 28 66.17 10.80 8.77 65.31 11.47 6.96 65.74 11.14 7.87 2 0 21.41 -999 ? CH3 ACY B 302 >PHE~A 29 64.81 15.62 15.32 65.07 17.47 17.40 64.94 16.54 16.36 3 0 19.80 -999 ? CH3 ACY B 302 >LEU~A 30 66.79 10.74 17.05 64.94 10.58 18.16 65.86 10.66 17.60 3 0 16.84 -999 ? ZN ZN A 401 >GLU~A 31 70.04 8.97 13.32 71.47 7.49 13.83 70.75 8.23 13.58 2 0 19.97 -999 ? ZN ZN A 401 >GLU~A 32 70.59 17.10 13.00 69.24 18.23 11.84 69.91 17.66 12.42 2 0 23.67 -999 ? CH3 ACY B 302 >LYS~A 33 70.84 15.88 17.43 69.55 20.98 16.40 70.19 18.43 16.91 2 0 24.51 -999 ? CH3 ACY B 302 >GLY~A 34 72.44 12.77 18.85 71.69 13.06 19.05 72.07 12.91 18.95 1 0 22.78 -999 ? ZN ZN A 401 >ILE.A 35 68.01 12.53 20.89 67.91 13.58 21.91 67.96 13.06 21.40 3 0 19.79 -999 ? ZN ZN A 401 >HIS.A 36 72.19 8.13 21.94 73.90 8.44 20.77 73.04 8.29 21.36 3 0 20.61 -999 ? ZN ZN A 401 >ALA.A 37 66.89 8.41 24.94 67.45 8.14 26.34 67.17 8.28 25.64 2 0 16.96 -999 ? ZN ZN A 401 >ALA^A 38 63.61 10.33 24.87 63.76 11.21 23.63 63.68 10.77 24.25 2 0 16.10 -999 ? ZN ZN A 401 >HIS^A 39 57.70 10.80 26.58 55.61 10.71 26.69 56.66 10.75 26.63 3 0 14.31 -999 ? ZN ZN A 401 >ILE^A 40 58.14 10.05 20.93 58.75 9.76 19.70 58.44 9.90 20.31 3 0 12.42 -999 ? ZN ZN A 401 >SER^A 41 54.31 12.29 21.47 52.42 13.24 22.62 53.36 12.77 22.05 2 0 12.73 -999 ? ZN ZN B 402 >ALA^A 42 52.51 13.47 18.33 53.30 12.90 17.14 52.90 13.18 17.74 2 0 10.31 -999 ? CH3 ACY B 302 >ILE^A 43 48.28 15.32 17.61 48.01 16.30 18.60 48.15 15.81 18.11 3 0 6.01 -999 ? ZN ZN B 402 >GLY^A 44 48.03 15.21 13.26 47.66 14.49 13.52 47.85 14.85 13.39 1 0 -3.66 -999 ? CH3 ACY B 302s >ALA^A 45 47.03 13.07 10.30 45.94 13.80 9.51 46.49 13.44 9.90 2 0 3.78 -999 ? OXT ACY B 302 >VAL^A 46 48.53 10.49 7.94 48.91 8.92 9.41 48.72 9.71 8.68 3 0 8.77 -999 ? OXT ACY B 302 >ARG^A 47 49.63 11.88 1.94 49.27 11.52 -1.08 49.45 11.70 0.43 2 0 13.89 -999 ? OXT ACY B 302 >SER^A 48 48.39 5.75 5.13 50.25 5.43 3.62 49.32 5.59 4.38 2 0 14.78 -999 ? OXT ACY B 302 >ALA^A 49 50.10 3.47 7.60 49.58 4.01 8.93 49.84 3.74 8.27 2 0 14.10 -999 ? OXT ACY B 302 >VAL^A 50 51.27 0.06 8.69 52.51 -1.20 7.41 51.89 -0.57 8.05 3 0 12.98 -999 ? ZN ZN A 401 >ILE^A 51 49.27 -0.40 12.94 47.98 0.22 12.93 48.62 -0.09 12.93 3 0 10.26 -999 ? ZN ZN A 401 >GLY^A 52 50.35 -4.36 14.00 50.31 -3.81 14.60 50.33 -4.08 14.30 1 0 7.63 -999 ? O ACY A 301 >TYR^A 53 47.72 -7.82 16.76 46.50 -9.98 15.47 47.11 -8.90 16.11 3 0 9.63 -999 ? O ACY A 301 >TYR^A 54 54.30 -9.21 20.06 56.54 -10.87 20.40 55.42 -10.04 20.23 3 0 -4.41 -999 ? OXT ACY A 301s >ASP^A 55 50.96 -13.49 18.09 49.99 -15.26 18.68 50.47 -14.38 18.38 2 0 10.78 -999 ? OXT ACY A 301 >GLN.A 56 51.22 -11.07 23.88 50.25 -10.33 25.63 50.73 -10.70 24.76 2 0 7.26 -999 ? OXT ACY A 301 >GLU.A 57 50.07 -17.57 23.45 51.08 -17.83 25.29 50.57 -17.70 24.37 2 0 12.86 -999 ? OXT ACY A 301 >LYS.A 58 53.66 -17.37 18.74 50.12 -20.01 15.48 51.89 -18.69 17.11 2 0 15.98 -999 ? OXT ACY A 301 >LYS.A 59 55.96 -14.49 19.65 59.45 -15.66 23.43 57.70 -15.07 21.54 2 0 10.99 -999 ? OXT ACY A 301 >GLU^A 60 54.53 -14.28 14.81 54.92 -15.85 13.42 54.73 -15.07 14.12 2 0 12.90 -999 ? OXT ACY A 301 >TYR^A 61 55.35 -7.33 15.86 56.29 -5.83 18.03 55.82 -6.58 16.94 3 0 4.74 -999 ? O ACY A 301s >VAL^A 62 50.91 -9.41 12.95 49.35 -10.88 13.33 50.13 -10.15 13.14 3 0 10.41 -999 ? O ACY A 301 >LYS^A 63 50.64 -6.29 10.81 55.82 -5.21 8.34 53.23 -5.75 9.58 2 0 12.44 -999 ? O ACY A 301 >LYS^A 64 47.71 -4.46 9.28 42.59 -4.31 8.88 45.15 -4.38 9.08 2 0 16.47 -999 ? O ACY A 301 >GLU^A 65 49.65 -3.23 4.73 49.99 -4.10 2.83 49.82 -3.66 3.78 2 0 18.26 -999 ? O ACY A 301 >LEU^A 66 45.61 1.67 7.40 44.52 1.04 9.15 45.07 1.35 8.28 3 0 15.74 -999 ? OXT ACY B 302 >MET?A 67 45.72 2.74 2.74 47.59 0.06 -0.12 46.65 1.40 1.31 2 0 20.27 -999 ? OXT ACY B 302 >GLU.A 68 40.87 5.96 4.54 39.09 5.23 5.43 39.98 5.60 4.99 2 0 13.70 -999 ? OXT ACY B 302 >PRO.A 69 43.30 9.72 3.05 43.62 8.34 4.76 43.46 9.03 3.90 3 0 10.37 -999 ? OXT ACY B 302 >LEU^A 70 43.99 7.33 9.50 42.87 5.56 8.95 43.43 6.44 9.23 3 0 10.55 -999 ? OXT ACY B 302 >GLU^A 71 41.61 12.49 11.89 42.23 14.48 11.67 41.92 13.48 11.78 2 0 -3.20 -999 ? O ACY B 302s >ILE^A 72 47.95 11.14 14.47 49.40 11.08 14.35 48.67 11.11 14.41 3 0 7.64 -999 ? CH3 ACY B 302 >LEU^A 73 43.15 9.12 17.50 41.43 9.19 16.18 42.29 9.16 16.84 3 0 9.22 -999 ? O ACY B 302 >SER^A 74 47.15 9.28 19.67 47.47 8.28 21.86 47.31 8.78 20.76 2 0 12.92 -999 ? ZN ZN B 402 >LEU^A 75 51.41 9.47 17.89 53.30 9.25 16.85 52.36 9.36 17.37 3 0 11.91 -999 ? CH3 ACY B 302 >SER^A 76 53.17 7.94 22.01 53.16 7.64 24.41 53.16 7.79 23.21 2 0 10.70 -999 ? ZN ZN A 401 >GLY^A 77 56.50 6.25 22.52 56.60 6.98 22.84 56.55 6.62 22.68 1 0 8.68 -999 ? ZN ZN A 401 >ASN^A 78 60.37 5.62 24.71 60.23 3.51 24.46 60.30 4.56 24.59 2 0 8.48 -999 ? ZN ZN A 401 >VAL^A 79 63.65 6.49 22.00 64.47 8.09 20.79 64.06 7.29 21.39 3 0 12.90 -999 ? ZN ZN A 401 >SER^A 80 66.40 4.10 23.06 64.87 2.20 23.06 65.64 3.15 23.06 2 0 10.84 -999 ? ZN ZN A 401 >MET?A 81 69.45 2.33 21.65 71.70 4.78 20.67 70.57 3.56 21.16 2 0 17.82 -999 ? ZN ZN A 401 >LYS^A 82 69.17 -0.66 19.32 64.48 -4.27 16.93 66.82 -2.46 18.12 2 0 10.12 -999 ? ZN ZN A 401 >ASP.A 83 71.31 -2.01 15.69 70.15 -3.80 15.67 70.73 -2.90 15.68 2 0 15.74 -999 ? ZN ZN A 401 >SER.A 84 74.02 1.22 18.32 75.49 0.83 16.45 74.75 1.02 17.39 2 0 20.83 -999 ? ZN ZN A 401 >LYS^A 85 71.64 3.88 16.99 69.79 3.87 11.41 70.72 3.87 14.20 2 0 18.14 -999 ? ZN ZN A 401 >PRO^A 86 69.40 7.55 16.87 69.21 5.59 17.92 69.30 6.57 17.39 3 0 16.79 -999 ? ZN ZN A 401 >PHE^A 87 64.71 1.07 17.74 62.62 -0.63 16.98 63.67 0.22 17.36 3 0 9.26 -999 ? ZN ZN A 401 >CYH^A 88 61.88 4.51 18.06 62.04 7.10 16.88 61.96 5.80 17.47 2 0 11.98 -999 ? ZN ZN A 401 >HIS^A 89 58.50 0.57 21.34 57.19 -0.94 21.97 57.85 -0.18 21.66 3 0 3.42 -999 ? ZN ZN A 401s >ILE^A 90 55.86 5.00 17.87 56.03 6.27 17.35 55.95 5.63 17.61 3 0 8.28 -999 ? ZN ZN A 401 >HIS^A 91 52.38 0.96 21.11 53.01 -1.00 21.54 52.70 -0.02 21.33 3 0 3.41 -999 ? ZN ZN A 401s >VAL^A 92 49.33 4.73 17.87 50.31 4.99 15.94 49.82 4.86 16.91 3 0 9.54 -999 ? ZN ZN A 401 >LEU^A 93 44.86 5.57 18.76 44.19 4.43 20.46 44.52 5.00 19.61 3 0 12.90 -999 ? ZN ZN A 401 >LEU^A 94 45.38 5.64 12.86 47.53 5.61 13.02 46.46 5.62 12.94 3 0 11.74 -999 ? OXT ACY B 302 >GLY^A 95 41.07 6.69 12.61 41.37 7.43 12.74 41.22 7.06 12.68 1 0 10.81 -999 ? OXT ACY B 302 >LYS^A 96 38.09 8.98 12.28 39.19 8.25 6.59 38.64 8.62 9.43 2 0 10.71 -999 ? OXT ACY B 302 >ASP.A 97 33.79 9.31 13.50 33.52 11.25 12.72 33.66 10.28 13.11 2 0 11.51 -999 ? O ACY B 302 >GLY.A 98 33.99 5.68 15.37 34.47 5.80 14.73 34.23 5.74 15.05 1 0 15.15 -999 ? O ACY B 302 >GLU^A 99 37.18 3.35 10.58 37.52 4.01 8.59 37.35 3.68 9.58 2 0 14.59 -999 ? OXT ACY B 302 >VAL^A 100 39.47 3.43 15.13 39.58 4.51 17.01 39.53 3.97 16.07 3 0 14.28 -999 ? O ACY B 302 >TYR^A 101 42.10 1.09 12.14 40.23 0.91 10.07 41.16 1.00 11.11 3 0 16.15 -999 ? OXT ACY B 302 >GLY^A 102 45.48 0.88 17.02 45.45 0.19 16.59 45.47 0.53 16.81 1 0 10.61 -999 ? O ACY A 301 >GLY^A 103 48.78 -0.88 17.58 48.96 -0.11 17.51 48.87 -0.50 17.55 1 0 6.95 -999 ? O ACY A 301 >HIS^A 104 54.81 -2.11 17.24 56.89 -1.84 17.37 55.85 -1.97 17.30 3 0 3.24 -999 ? ZN ZN A 401s >LEU^A 105 53.61 3.04 14.83 53.37 4.61 13.38 53.49 3.82 14.10 3 0 8.89 -999 ? ZN ZN A 401 >PHE^A 106 55.37 -2.17 11.81 55.27 -4.43 13.45 55.32 -3.30 12.63 3 0 7.96 -999 ? ZN ZN A 401 >SER^A 107 55.32 3.10 9.15 54.69 1.91 7.12 55.01 2.51 8.13 2 0 13.97 -999 ? ZN ZN A 401 >ALA^A 108 53.09 6.05 8.29 52.55 6.61 9.60 52.82 6.33 8.95 2 0 13.36 -999 ? OXT ACY B 302 >GLU^A 109 52.90 9.19 2.98 52.05 8.73 1.11 52.47 8.96 2.05 2 0 14.86 -999 ? OXT ACY B 302 >VAL^A 110 52.72 11.98 6.88 53.97 13.12 8.24 53.35 12.55 7.56 3 0 10.54 -999 ? CH3 ACY B 302 >PHE^A 111 47.60 15.18 5.44 46.09 17.19 4.19 46.84 16.19 4.82 3 0 6.48 -999 ? OXT ACY B 302 >ALA^A 112 50.56 16.87 8.73 49.43 17.90 8.80 49.99 17.39 8.77 2 0 5.25 -999 ? CH3 ACY B 302 >CYH^A 113 52.37 15.89 11.92 53.44 13.65 13.24 52.90 14.77 12.58 2 0 8.92 -999 ? CH3 ACY B 302 >GLU^A 114 51.83 19.72 14.34 50.43 21.23 14.92 51.13 20.47 14.63 2 0 6.46 -999 ? CH3 ACY B 302 >VAL^A 115 55.81 15.92 17.21 56.86 14.19 16.36 56.34 15.06 16.78 3 0 11.94 -999 ? CH3 ACY B 302 >PHE^A 116 56.61 17.26 23.19 57.87 18.07 25.56 57.24 17.67 24.38 3 0 16.50 -999 ? ZN ZN B 402 >VAL^A 117 60.34 15.27 21.57 61.69 14.52 20.05 61.01 14.90 20.81 3 0 17.82 -999 ? CH3 ACY B 302 >LEU^A 118 60.57 15.00 26.28 60.48 15.93 28.23 60.52 15.47 27.26 3 0 19.54 -999 ? ZN ZN A 401 >PRO^A 119 65.73 16.48 24.74 64.62 14.57 25.08 65.17 15.52 24.91 3 0 20.69 -999 ? ZN ZN A 401 >LEU.A 120 65.66 11.05 28.62 63.57 10.92 29.18 64.62 10.98 28.90 3 0 18.14 -999 ? ZN ZN A 401 >SER.A 121 69.97 12.94 29.43 71.81 14.35 30.23 70.89 13.64 29.83 2 0 25.28 -999 ? ZN ZN A 401 >GLY.A 122 71.48 9.87 31.10 71.46 9.76 30.22 71.47 9.82 30.66 1 0 22.78 -999 ? ZN ZN A 401 >GLU.A 123 74.16 5.61 31.99 75.75 6.19 30.71 74.95 5.90 31.35 2 0 24.20 -999 ? CH3 ACY A 301 >ALA.A 124 70.29 5.28 27.27 70.58 5.67 25.82 70.44 5.47 26.55 2 0 17.98 -999 ? ZN ZN A 401 >PRO.A 125 66.52 3.06 27.47 68.70 2.62 27.53 67.61 2.84 27.50 3 0 14.86 -999 ? CH3 ACY A 301 >GLU.A 126 72.20 -0.14 25.28 74.15 -0.92 25.12 73.18 -0.53 25.20 2 0 19.30 -999 ? CH3 ACY A 301 >ARG^A 127 64.37 -1.43 21.66 61.97 -0.64 23.40 63.17 -1.03 22.53 2 0 7.46 -999 ? ZN ZN A 401 >ALA^A 128 68.46 -6.86 23.58 69.49 -7.18 24.67 68.97 -7.02 24.13 2 0 14.79 -999 ? CH3 ACY A 301 >PHE^A 129 65.97 -12.24 21.67 64.01 -14.20 21.28 64.99 -13.22 21.48 3 0 12.71 -999 ? OXT ACY A 301 >ASP.A 130 63.46 -10.22 26.32 62.59 -11.00 28.06 63.02 -10.61 27.19 2 0 11.41 -999 ? OXT ACY A 301 >GLU.A 131 63.96 -17.42 26.37 64.45 -18.26 24.49 64.20 -17.84 25.43 2 0 16.02 -999 ? OXT ACY A 301 >GLN.A 132 59.20 -14.06 30.08 59.42 -13.15 31.99 59.31 -13.60 31.04 2 0 13.45 -999 ? OXT ACY A 301 >THR.A 133 58.60 -12.25 25.41 58.84 -10.29 26.29 58.72 -11.27 25.85 2 0 7.61 -999 ? OXT ACY A 301 >GLY.A 134 60.53 -12.82 22.17 60.42 -12.05 22.56 60.48 -12.43 22.37 1 0 9.10 -999 ? OXT ACY A 301 >LEU.A 135 59.78 -8.26 22.93 57.94 -7.38 22.24 58.86 -7.82 22.58 3 0 4.77 -999 ? OXT ACY A 301 >PHE^A 136 65.00 -7.11 19.95 66.11 -8.97 18.18 65.56 -8.04 19.07 3 0 11.51 -999 ? OXT ACY A 301 >LEU^A 137 62.85 -6.01 26.75 60.76 -6.50 26.44 61.80 -6.26 26.60 3 0 8.04 -999 ? CH3 ACY A 301 >TRP^A 138 65.13 -0.40 26.12 62.25 1.81 27.64 63.69 0.71 26.88 3 0 10.48 -999 ? CH3 ACY A 301 >LEU.A 139 69.96 -5.14 28.49 70.78 -7.09 28.90 70.37 -6.12 28.70 3 0 16.46 -999 ? CH3 ACY A 301 >GLU.A 140 73.08 -2.77 30.82 74.55 -3.53 32.13 73.81 -3.15 31.48 2 0 21.52 -999 ? CH3 ACY A 301 >MET?B 1 61.24 19.49 8.32 62.53 16.59 11.20 61.88 18.04 9.76 2 0 17.03 -999 ? CH3 ACY B 302 >LYS^B 2 60.84 22.36 10.77 58.74 25.85 7.36 59.79 24.10 9.06 2 0 16.23 -999 ? CH3 ACY B 302 >VAL^B 3 62.52 22.16 14.17 64.22 20.83 14.48 63.37 21.50 14.33 3 0 18.27 -999 ? CH3 ACY B 302 >PHE^B 4 59.47 25.25 16.15 58.29 26.22 13.81 58.88 25.73 14.98 3 0 15.71 -999 ? CH3 ACY B 302 >GLU^B 5 66.37 23.61 20.97 68.43 23.69 20.46 67.40 23.65 20.71 2 0 24.94 -999 ? CH3 ACY B 302 >PHE^B 6 60.65 24.99 22.83 58.95 25.76 20.75 59.80 25.37 21.79 3 0 18.66 -999 ? CH3 ACY B 302 >GLU^B 7 66.42 25.30 27.84 67.55 26.78 28.86 66.98 26.04 28.35 2 0 28.82 -999 ? ZN ZN B 402 >VAL.B 8 61.74 22.92 29.99 61.69 20.79 29.55 61.71 21.86 29.77 3 0 23.63 -999 ? ZN ZN B 402 >GLY.B 9 61.55 24.13 33.57 60.81 23.81 33.39 61.18 23.97 33.48 1 0 26.55 -999 ? ZN ZN B 402 >LYS^B 10 58.07 24.38 35.08 59.03 29.18 37.10 58.55 26.78 36.09 2 0 28.26 -999 ? CH3 ACY C 303 >GLY^B 11 55.16 21.97 35.11 55.02 22.66 35.63 55.09 22.32 35.37 1 0 20.67 -999 ? CH3 ACY C 303 >PHE^B 12 51.65 24.90 35.32 53.05 27.30 35.64 52.35 26.10 35.48 3 0 21.34 -999 ? CH3 ACY C 303 >LEU^B 13 48.83 19.08 37.93 49.69 17.11 37.65 49.26 18.10 37.79 3 0 13.78 -999 ? CH3 ACY C 303 >LEU^B 14 44.91 22.59 35.34 46.18 24.06 34.40 45.54 23.32 34.87 3 0 15.15 -999 ? CH3 ACY C 303 >ARG^B 15 39.70 19.98 41.13 37.34 19.44 43.03 38.52 19.71 42.08 2 0 11.96 -999 ? CH3 ACY C 303 >LEU.B 16 39.10 21.47 33.98 40.81 21.56 32.67 39.95 21.52 33.32 3 0 11.82 -999 ? CH3 ACY C 303 >ASP.B 17 35.53 24.89 36.26 36.72 26.06 37.53 36.12 25.48 36.89 2 0 16.20 -999 ? CH3 ACY C 303 >TYR.B 18 30.77 19.99 36.91 28.31 18.77 36.40 29.54 19.38 36.65 3 0 11.67 -999 ? OXT ACY C 303 >GLY.B 19 30.39 22.39 33.27 31.13 22.55 33.22 30.76 22.47 33.25 1 0 14.10 -999 ? OXT ACY C 303 >LYS.B 20 32.87 24.61 31.42 30.53 28.97 33.72 31.70 26.79 32.57 2 0 20.17 -999 ? OXT ACY C 303 >ASP~B 21 34.50 24.99 26.84 35.41 24.13 25.15 34.96 24.56 25.99 2 0 14.94 -999 ? ZN ZN B 402 >LEU~B 22 37.89 20.61 27.79 39.58 19.29 27.58 38.73 19.95 27.68 3 0 12.73 -999 ? CH3 ACY C 303 >VAL~B 23 39.66 23.94 25.53 39.74 23.58 23.39 39.70 23.76 24.46 3 0 12.21 -999 ? ZN ZN B 402 >ARG~B 24 36.94 28.90 24.58 36.64 30.00 21.73 36.79 29.45 23.16 2 0 15.65 -999 ? ZN ZN B 402 >GLN~B 25 37.79 25.71 31.66 37.27 24.52 33.34 37.53 25.11 32.50 2 0 14.69 -999 ? CH3 ACY C 303 >ILE~B 26 43.55 24.48 28.30 44.23 23.21 28.07 43.89 23.84 28.18 3 0 14.81 -999 ? ZN ZN B 402 >GLU~B 27 42.54 27.88 24.67 42.09 28.54 22.71 42.31 28.21 23.69 2 0 13.30 -999 ? ZN ZN B 402 >GLU~B 28 39.86 31.21 29.93 38.16 30.99 31.20 39.01 31.10 30.57 2 0 21.42 -999 ? CH3 ACY C 303 >PHE~B 29 46.58 27.56 32.83 49.02 26.93 34.03 47.80 27.25 33.43 3 0 19.78 -999 ? CH3 ACY C 303 >LEU~B 30 47.67 29.29 27.68 48.05 27.22 27.17 47.86 28.25 27.42 3 0 16.78 -999 ? ZN ZN B 402 >GLU~B 31 45.01 33.76 26.91 45.36 35.34 25.54 45.18 34.55 26.22 2 0 20.36 -999 ? ZN ZN B 402 >GLU~B 32 46.58 33.76 34.92 45.19 32.98 36.31 45.89 33.37 35.61 2 0 23.96 -999 ? CH3 ACY C 303 >LYS~B 33 50.52 32.64 32.60 49.95 31.28 37.77 50.24 31.96 35.19 2 0 24.31 -999 ? CH3 ACY C 303 >GLY~B 34 51.74 33.92 29.25 51.70 33.12 29.48 51.72 33.52 29.37 1 0 22.84 -999 ? ZN ZN B 402 >ILE.B 35 51.92 29.11 28.43 53.01 28.56 29.24 52.46 28.83 28.83 3 0 19.70 -999 ? ZN ZN B 402 >HIS.B 36 53.39 33.12 23.94 52.98 35.10 24.49 53.18 34.11 24.21 3 0 20.69 -999 ? ZN ZN B 402 >ALA.B 37 54.39 27.13 23.57 55.78 27.22 22.95 55.08 27.18 23.26 2 0 17.00 -999 ? ZN ZN B 402 >ALA^B 38 53.73 23.89 25.41 52.85 24.34 26.58 53.29 24.11 26.00 2 0 16.14 -999 ? ZN ZN B 402 >HIS^B 39 53.45 17.74 25.37 52.77 15.76 25.32 53.11 16.75 25.35 3 0 14.24 -999 ? ZN ZN B 402 >ILE^B 40 48.23 19.92 26.08 47.18 20.90 26.14 47.70 20.41 26.11 3 0 12.39 -999 ? ZN ZN B 402 >SER^B 41 48.04 16.00 28.12 48.83 13.80 28.78 48.44 14.90 28.45 2 0 12.87 -999 ? ZN ZN C 403 >ALA^B 42 44.88 15.12 30.07 43.94 16.31 29.86 44.41 15.72 29.97 2 0 10.25 -999 ? CH3 ACY C 303 >ILE^B 43 43.24 11.25 32.06 44.28 10.62 32.81 43.76 10.93 32.44 3 0 6.01 -999 ? ZN ZN C 403 >GLY^B 44 39.13 12.47 33.01 39.09 12.09 32.25 39.11 12.28 32.63 1 0 3.70 -999 ? CH3 ACY C 303 >ALA^B 45 35.58 12.63 31.66 34.67 11.80 32.56 35.13 12.21 32.11 2 0 3.98 -999 ? OXT ACY C 303 >VAL^B 46 33.31 14.99 29.74 34.41 15.04 27.88 33.86 15.01 28.81 3 0 8.96 -999 ? OXT ACY C 303 >ARG^B 47 28.49 17.87 32.57 25.50 18.46 32.93 26.99 18.16 32.75 2 0 13.89 -999 ? OXT ACY C 303 >SER^B 48 29.50 16.20 25.91 28.74 18.50 25.96 29.12 17.35 25.94 2 0 14.96 -999 ? OXT ACY C 303 >ALA^B 49 31.90 17.11 23.14 33.05 16.11 23.34 32.47 16.61 23.24 2 0 14.22 -999 ? OXT ACY C 303 >VAL^B 50 32.47 18.12 19.55 31.32 19.75 18.69 31.89 18.93 19.12 3 0 13.05 -999 ? ZN ZN B 402 >ILE^B 51 35.72 15.04 18.00 35.51 13.77 18.63 35.61 14.41 18.31 3 0 9.97 -999 ? O ACY B 302 >GLY^B 52 35.95 15.87 13.89 36.63 15.64 14.28 36.29 15.75 14.09 1 0 7.59 -999 ? O ACY B 302 >TYR^B 53 36.93 12.87 9.88 34.77 12.28 8.20 35.85 12.57 9.04 3 0 9.42 -999 ? OXT ACY B 302 >TYR^B 54 41.73 18.17 7.62 42.33 20.32 5.92 42.03 19.25 6.77 3 0 -4.98 -999 ? OXT ACY B 302s >ASP^B 55 37.84 15.92 4.01 37.66 14.99 2.13 37.75 15.46 3.07 2 0 10.83 -999 ? OXT ACY B 302 >GLN.B 56 43.77 14.18 4.95 45.16 12.58 5.23 44.47 13.38 5.09 2 0 6.99 -999 ? OXT ACY B 302 >GLU.B 57 41.33 14.10 -1.89 42.92 13.19 -0.87 42.12 13.65 -1.38 2 0 12.14 -999 ? OXT ACY B 302 >LYS.B 58 38.40 18.61 0.11 33.62 16.88 -1.87 36.01 17.74 -0.88 2 0 16.30 -999 ? OXT ACY B 302 >LYS.B 59 40.64 20.22 2.71 44.73 22.75 0.21 42.69 21.49 1.46 2 0 11.98 -999 ? OXT ACY B 302 >GLU^B 60 35.68 20.35 4.27 33.99 21.21 3.31 34.83 20.78 3.79 2 0 13.20 -999 ? OXT ACY B 302 >TYR^B 61 38.72 20.32 10.54 41.35 20.58 11.48 40.04 20.45 11.01 3 0 -4.82 -999 ? O ACY B 302s >VAL^B 62 34.06 17.23 9.25 33.46 15.73 7.81 33.76 16.48 8.53 3 0 10.43 -999 ? O ACY B 302 >LYS^B 63 32.57 17.61 12.73 33.10 22.38 15.18 32.84 19.99 13.95 2 0 11.66 -999 ? O ACY B 302 >LYS^B 64 30.77 15.11 14.94 29.06 10.20 15.19 29.92 12.65 15.07 2 0 16.12 -999 ? O ACY B 302 >GLU^B 65 27.55 18.20 17.39 25.75 19.19 16.96 26.65 18.70 17.18 2 0 18.17 -999 ? O ACY B 302 >LEU^B 66 29.85 13.07 21.34 30.85 11.46 20.31 30.35 12.27 20.82 3 0 16.06 -999 ? OXT ACY C 303 >MET?B 67 25.83 14.60 23.52 23.20 17.50 21.62 24.51 16.05 22.57 2 0 20.49 -999 ? OXT ACY C 303 >GLU.B 68 26.52 9.21 26.25 26.64 7.31 25.34 26.58 8.26 25.80 2 0 14.04 -999 ? OXT ACY C 303 >PRO.B 69 26.93 11.69 30.23 28.27 11.54 28.48 27.60 11.61 29.35 3 0 10.59 -999 ? OXT ACY C 303 >LEU^B 70 32.54 10.48 26.38 31.26 9.74 24.78 31.90 10.11 25.58 3 0 10.86 -999 ? OXT ACY C 303 >GLU^B 71 35.16 7.04 30.76 35.68 7.45 32.75 35.42 7.24 31.75 2 0 -2.99 -999 ? O ACY C 303s >ILE^B 72 39.29 12.29 28.74 39.60 13.69 28.75 39.44 12.99 28.74 3 0 7.62 -999 ? CH3 ACY C 303 >LEU^B 73 39.99 6.93 26.06 38.21 5.74 26.42 39.10 6.33 26.24 3 0 9.30 -999 ? O ACY C 303 >SER^B 74 43.31 10.01 25.68 45.21 9.73 24.19 44.26 9.87 24.94 2 0 12.90 -999 ? ZN ZN C 403 >LEU^B 75 43.15 14.55 26.34 42.77 16.66 26.37 42.96 15.61 26.35 3 0 11.82 -999 ? CH3 ACY C 303 >SER^B 76 47.11 15.03 23.77 49.25 14.35 22.90 48.18 14.69 23.34 2 0 10.67 -999 ? ZN ZN B 402 >GLY^B 77 48.21 18.22 22.11 48.73 18.12 22.71 48.47 18.17 22.41 1 0 8.70 -999 ? ZN ZN B 402 >ASN^B 78 51.42 21.13 20.90 50.66 21.32 18.92 51.04 21.23 19.91 2 0 8.51 -999 ? ZN ZN B 402 >VAL^B 79 50.23 25.07 22.40 49.74 26.04 24.27 49.99 25.56 23.34 3 0 12.90 -999 ? ZN ZN B 402 >SER^B 80 51.56 27.57 19.87 50.58 26.42 17.96 51.07 27.00 18.91 2 0 10.98 -999 ? ZN ZN B 402 >MET?B 81 50.89 31.05 18.53 51.21 33.26 21.08 51.05 32.16 19.80 2 0 17.85 -999 ? ZN ZN B 402 >LYS^B 82 48.02 31.78 16.15 43.08 28.66 13.61 45.55 30.22 14.88 2 0 10.44 -999 ? ZN ZN B 402 >ASP.B 83 44.98 34.97 15.63 44.26 33.92 13.92 44.62 34.45 14.77 2 0 15.63 -999 ? ZN ZN B 402 >SER.B 84 48.92 36.52 18.25 47.53 38.50 18.36 48.23 37.51 18.30 2 0 20.86 -999 ? ZN ZN B 402 >LYS^B 85 47.60 34.43 21.14 41.90 34.69 22.49 44.75 34.56 21.82 2 0 18.38 -999 ? ZN ZN B 402 >PRO^B 86 47.73 32.10 24.71 48.09 31.68 22.54 47.91 31.89 23.62 3 0 16.84 -999 ? ZN ZN B 402 >PHE^B 87 45.43 27.88 18.15 43.61 26.34 16.68 44.52 27.11 17.42 3 0 9.31 -999 ? ZN ZN B 402 >CYH^B 88 45.54 24.85 21.44 45.10 25.09 24.24 45.32 24.97 22.84 2 0 11.95 -999 ? ZN ZN B 402 >HIS^B 89 46.57 20.91 16.86 46.38 19.61 15.23 46.47 20.26 16.04 3 0 3.48 -999 ? ZN ZN B 402s >ILE^B 90 43.55 19.19 22.01 43.46 19.38 23.40 43.51 19.29 22.71 3 0 8.33 -999 ? ZN ZN B 402 >HIS^B 91 44.40 15.19 17.32 44.57 15.82 15.32 44.49 15.51 16.32 3 0 3.39 -999 ? ZN ZN B 402s >VAL^B 92 41.31 13.01 21.74 39.91 14.51 22.46 40.61 13.76 22.10 3 0 9.54 -999 ? ZN ZN B 402 >LEU^B 93 40.79 8.46 22.27 41.86 7.41 20.72 41.32 7.94 21.49 3 0 12.83 -999 ? ZN ZN B 402 >LEU^B 94 35.60 10.84 23.91 36.53 12.79 23.88 36.06 11.81 23.90 3 0 11.96 -999 ? C ACY C 303 >GLY^B 95 34.27 6.74 25.00 34.65 6.92 25.67 34.46 6.83 25.33 1 0 10.73 -999 ? O ACY C 303 >LYS^B 96 33.66 3.75 27.22 28.17 6.68 27.78 30.91 5.22 27.50 2 0 11.41 -999 ? OXT ACY C 303 >ASP.B 97 33.12 -0.65 27.05 32.55 -0.73 29.07 32.83 -0.69 28.06 2 0 11.66 -999 ? O ACY C 303 >GLY.B 98 34.29 -0.76 23.14 33.86 -0.13 23.43 34.07 -0.44 23.28 1 0 15.21 -999 ? O ACY C 303 >GLU^B 99 30.48 4.06 22.21 28.89 4.88 23.34 29.68 4.47 22.77 2 0 14.86 -999 ? O ACY C 303 >VAL^B 100 35.35 4.69 21.19 37.37 4.14 21.79 36.36 4.42 21.49 3 0 14.21 -999 ? O ACY C 303 >TYR^B 101 32.89 8.29 19.62 30.31 7.20 19.81 31.60 7.74 19.71 3 0 16.51 -999 ? O ACY C 303 >GLY^B 102 38.39 9.98 18.21 37.81 10.15 17.66 38.10 10.06 17.94 1 0 10.43 -999 ? O ACY B 302 >GLY^B 103 39.55 13.04 16.35 39.72 13.18 17.11 39.64 13.11 16.73 1 0 6.78 -999 ? O ACY B 302 >HIS^B 104 40.92 18.93 15.21 41.72 20.86 15.40 41.32 19.89 15.31 3 0 3.29 -999 ? ZN ZN B 402s >LEU^B 105 39.63 18.13 20.80 38.64 18.22 22.69 39.13 18.17 21.75 3 0 8.81 -999 ? ZN ZN B 402 >PHE^B 106 36.17 21.19 16.50 37.11 20.86 13.89 36.64 21.02 15.19 3 0 7.95 -999 ? ZN ZN B 402 >SER^B 107 35.09 21.53 22.34 32.78 21.80 21.74 33.93 21.67 22.04 2 0 13.88 -999 ? ZN ZN B 402 >ALA^B 108 34.05 19.49 25.36 35.10 18.39 25.53 34.58 18.94 25.44 2 0 13.43 -999 ? OXT ACY C 303 >GLU^B 109 29.99 20.68 29.89 27.89 20.83 29.83 28.94 20.76 29.86 2 0 14.95 -999 ? OXT ACY C 303 >VAL^B 110 34.11 19.13 31.51 35.99 19.85 32.34 35.05 19.49 31.93 3 0 10.59 -999 ? OXT ACY C 303 >PHE^B 111 31.82 14.45 34.99 30.70 13.15 37.22 31.26 13.80 36.10 3 0 6.23 -999 ? OXT ACY C 303 >ALA^B 112 36.15 16.15 35.78 36.07 14.99 36.78 36.11 15.57 36.28 2 0 5.49 -999 ? OXT ACY C 303 >CYH^B 113 39.46 16.89 34.07 40.53 17.61 31.56 40.00 17.25 32.82 2 0 8.90 -999 ? CH3 ACY C 303 >GLU^B 114 42.43 15.31 37.10 42.89 13.72 38.44 42.66 14.51 37.77 2 0 6.50 -999 ? CH3 ACY C 303 >VAL^B 115 45.42 18.51 32.72 44.57 19.88 31.24 45.00 19.20 31.98 3 0 11.93 -999 ? CH3 ACY C 303 >PHE^B 116 51.50 17.22 32.50 54.28 17.62 32.65 52.89 17.42 32.58 3 0 16.53 -999 ? ZN ZN C 403 >VAL^B 117 50.83 21.36 31.02 49.63 23.12 30.64 50.23 22.24 30.83 3 0 17.74 -999 ? CH3 ACY C 303 >LEU^B 118 55.15 20.14 29.59 57.13 19.37 30.01 56.14 19.75 29.80 3 0 19.57 -999 ? ZN ZN B 402 >PRO^B 119 55.70 25.45 31.28 55.20 24.36 29.40 55.45 24.91 30.34 3 0 20.63 -999 ? ZN ZN B 402 >LEU.B 120 58.04 24.53 25.15 57.88 22.39 24.93 57.96 23.46 25.04 3 0 18.21 -999 ? ZN ZN B 402 >SER.B 121 60.59 28.19 26.77 62.17 29.65 27.92 61.38 28.92 27.35 2 0 25.25 -999 ? ZN ZN B 402 >GLY.B 122 61.85 29.33 23.38 61.04 29.60 23.50 61.44 29.46 23.44 1 0 22.74 -999 ? ZN ZN B 402 >GLU.B 123 62.61 31.94 19.05 62.02 33.79 19.91 62.32 32.87 19.48 2 0 24.15 -999 ? CH3 ACY B 302 >ALA.B 124 56.96 29.83 19.95 55.83 30.57 20.68 56.39 30.20 20.31 2 0 18.09 -999 ? ZN ZN B 402 >PRO.B 125 55.22 26.42 17.79 56.04 28.43 17.31 55.63 27.43 17.55 3 0 14.86 -999 ? CH3 ACY B 302 >GLU.B 126 54.23 32.79 15.23 54.62 34.71 14.44 54.42 33.75 14.83 2 0 19.30 -999 ? CH3 ACY B 302 >ARG^B 127 48.32 26.52 14.76 49.19 23.60 15.06 48.76 25.06 14.91 2 0 7.35 -999 ? CH3 ACY B 302 >ALA^B 128 50.12 30.16 9.07 51.36 30.82 8.47 50.74 30.49 8.77 2 0 14.78 -999 ? CH3 ACY B 302 >PHE^B 129 46.26 28.90 4.36 44.75 27.36 2.58 45.51 28.13 3.47 3 0 13.42 -999 ? OXT ACY B 302 >ASP.B 130 50.25 24.89 5.15 51.37 23.56 3.97 50.81 24.23 4.56 2 0 11.72 -999 ? CH3 ACY B 302 >GLU.B 131 48.78 25.83 -1.86 46.98 26.85 -2.31 47.88 26.34 -2.08 2 0 16.59 -999 ? OXT ACY B 302 >GLN.B 132 51.37 20.00 0.53 53.39 19.54 1.01 52.38 19.77 0.77 2 0 13.66 -999 ? OXT ACY B 302 >THR.B 133 47.32 20.70 3.42 48.70 20.49 5.07 48.01 20.60 4.24 2 0 8.09 -999 ? OXT ACY B 302 >GLY.B 134 44.85 23.56 3.83 45.38 23.32 4.45 45.12 23.44 4.14 1 0 9.56 -999 ? OXT ACY B 302 >LEU.B 135 46.21 22.47 8.36 44.90 20.78 8.05 45.56 21.62 8.20 3 0 5.53 -999 ? OXT ACY B 302 >PHE^B 136 45.59 28.19 9.75 43.79 29.82 8.35 44.69 29.00 9.05 3 0 11.73 -999 ? CH3 ACY B 302 >LEU^B 137 51.37 23.87 9.17 50.31 22.06 8.70 50.84 22.96 8.93 3 0 8.14 -999 ? CH3 ACY B 302 >TRP^B 138 52.80 25.63 14.77 53.87 22.26 16.49 53.34 23.95 15.63 3 0 10.42 -999 ? CH3 ACY B 302 >LEU.B 139 55.54 29.80 9.69 55.95 30.70 7.77 55.74 30.25 8.73 3 0 16.49 -999 ? CH3 ACY B 302 >GLU.B 140 60.87 31.59 12.06 62.00 32.57 10.56 61.43 32.08 11.31 2 0 22.16 -999 ? CH3 ACY B 302 >MET?C 1 39.98 26.30 38.44 42.25 26.54 34.82 41.11 26.42 36.63 2 0 16.98 -999 ? CH3 ACY C 303 >LYS^C 2 42.66 24.69 40.62 39.83 22.90 44.76 41.25 23.79 42.69 2 0 15.81 -999 ? CH3 ACY C 303 >VAL^C 3 46.28 25.27 39.63 46.78 26.91 38.29 46.53 26.09 38.96 3 0 18.33 -999 ? CH3 ACY C 303 >PHE^C 4 47.86 21.51 41.95 45.53 21.04 43.40 46.70 21.27 42.68 3 0 15.67 -999 ? CH3 ACY C 303 >GLU^C 5 54.25 26.55 39.30 54.44 28.65 39.37 54.34 27.60 39.34 2 0 24.91 -999 ? CH3 ACY C 303 >PHE^C 6 54.30 20.50 40.06 52.00 19.49 41.29 53.15 19.99 40.68 3 0 18.57 -999 ? CH3 ACY C 303 >GLU^C 7 60.85 24.30 39.13 62.51 24.90 40.29 61.68 24.60 39.71 2 0 28.78 -999 ? ZN ZN C 403 >VAL.C 8 60.78 19.39 36.25 59.86 19.72 34.31 60.32 19.56 35.28 3 0 23.67 -999 ? ZN ZN C 403 >GLY.C 9 64.27 17.93 36.57 63.76 17.32 36.34 64.01 17.62 36.46 1 0 26.55 -999 ? ZN ZN C 403 >LYS^C 10 64.45 14.14 36.62 66.66 13.45 41.48 65.56 13.79 39.05 2 0 27.97 -999 ? CH3 ACY A 301 >GLY^C 11 63.05 11.63 34.17 63.63 11.27 34.74 63.34 11.45 34.46 1 0 20.78 -999 ? CH3 ACY A 301 >PHE^C 12 62.74 8.00 36.93 64.01 9.03 39.19 63.38 8.51 38.06 3 0 21.33 -999 ? CH3 ACY A 301 >LEU^C 13 62.95 5.03 30.63 62.50 6.07 28.78 62.72 5.55 29.71 3 0 13.90 -999 ? CH3 ACY A 301 >LEU^C 14 60.03 1.85 34.62 59.89 3.15 36.35 59.96 2.50 35.49 3 0 15.04 -999 ? CH3 ACY A 301 >ARG^C 15 63.02 -4.68 30.71 63.91 -7.45 29.72 63.46 -6.06 30.21 2 0 11.76 -999 ? CH3 ACY A 301 >LEU.C 16 56.61 -3.13 34.03 55.93 -1.10 34.29 56.27 -2.11 34.16 3 0 11.66 -999 ? CH3 ACY A 301 >ASP.C 17 58.42 -7.59 36.68 60.23 -6.92 37.51 59.32 -7.25 37.10 2 0 15.97 -999 ? CH3 ACY A 301 >TYR.C 18 56.13 -11.86 31.84 54.52 -13.89 30.78 55.32 -12.87 31.31 3 0 11.84 -999 ? OXT ACY A 301 >GLY.C 19 53.29 -11.25 35.01 53.54 -10.55 35.18 53.41 -10.90 35.09 1 0 14.35 -999 ? OXT ACY A 301 >LYS.C 20 52.92 -8.50 37.63 55.04 -11.51 41.67 53.98 -10.00 39.65 2 0 20.50 -999 ? CH3 ACY A 301 >ASP~C 21 49.43 -5.41 39.14 47.95 -3.96 38.67 48.69 -4.69 38.91 2 0 14.87 -999 ? ZN ZN C 403 >LEU~C 22 50.41 -2.25 34.62 50.49 -0.48 33.38 50.45 -1.36 34.00 3 0 12.53 -999 ? CH3 ACY A 301 >VAL~C 23 49.65 -0.12 38.39 47.66 0.74 38.61 48.66 0.31 38.50 3 0 12.17 -999 ? ZN ZN C 403 >ARG~C 24 48.92 -2.75 43.31 46.40 -2.19 44.98 47.66 -2.47 44.14 2 0 15.35 -999 ? ZN ZN C 403 >GLN~C 25 55.11 -3.96 38.75 55.91 -4.92 37.03 55.51 -4.44 37.89 2 0 14.41 -999 ? CH3 ACY A 301 >ILE~C 26 53.55 2.65 38.24 53.28 3.47 37.07 53.41 3.06 37.66 3 0 14.75 -999 ? ZN ZN C 403 >GLU~C 27 50.72 2.65 42.41 48.87 2.60 43.46 49.79 2.63 42.94 2 0 13.20 -999 ? ZN ZN C 403 >GLU~C 28 55.44 -1.82 44.54 55.80 -3.84 44.03 55.62 -2.83 44.29 2 0 21.37 -999 ? CH3 ACY A 301 >PHE~C 29 59.51 3.83 40.10 61.31 5.80 39.22 60.41 4.81 39.66 3 0 19.74 -999 ? CH3 ACY A 301 >LEU~C 30 55.48 6.28 43.08 54.65 6.97 41.21 55.07 6.63 42.15 3 0 16.76 -999 ? ZN ZN C 403 >GLU~C 31 54.99 3.77 47.82 54.55 4.42 49.79 54.77 4.10 48.81 2 0 20.81 -999 ? ZN ZN C 403 >GLU~C 32 62.82 2.75 45.49 63.42 1.46 43.93 63.12 2.10 44.71 2 0 23.38 -999 ? CH3 ACY A 301 >LYS~C 33 61.75 7.32 45.07 66.00 5.34 42.38 63.87 6.33 43.73 2 0 24.25 -999 ? CH3 ACY A 301 >GLY~C 34 59.34 9.31 47.21 59.37 9.29 46.37 59.36 9.30 46.79 1 0 22.83 -999 ? ZN ZN C 403 >ILE.C 35 57.65 10.17 42.74 58.51 11.12 42.02 58.08 10.64 42.38 3 0 19.77 -999 ? ZN ZN C 403 >HIS.C 36 54.91 12.61 47.65 55.79 11.89 49.41 55.35 12.25 48.53 3 0 20.70 -999 ? ZN ZN C 403 >ALA.C 37 53.39 14.17 41.97 53.32 15.68 42.22 53.35 14.93 42.10 2 0 16.96 -999 ? ZN ZN C 403 >ALA^C 38 54.13 13.22 38.37 55.01 11.98 38.52 54.57 12.60 38.44 2 0 16.11 -999 ? ZN ZN C 403 >HIS^C 39 52.62 13.48 32.40 51.91 13.01 30.48 52.26 13.24 31.44 3 0 14.30 -999 ? ZN ZN C 403 >ILE^C 40 52.14 8.16 34.43 52.17 7.09 35.37 52.16 7.63 34.90 3 0 12.53 -999 ? ZN ZN C 403 >SER^C 41 52.91 7.61 30.06 53.21 8.26 27.75 53.06 7.94 28.90 2 0 12.81 -999 ? ZN ZN A 401 >ALA^C 42 53.45 4.08 28.70 53.24 3.17 29.91 53.35 3.63 29.31 2 0 10.25 -999 ? CH3 ACY A 301 >ILE^C 43 53.79 2.15 24.48 54.64 2.99 23.68 54.21 2.57 24.08 3 0 5.98 -999 ? ZN ZN A 401 >GLY^C 44 53.65 -2.11 25.41 52.85 -1.89 25.23 53.25 -2.00 25.32 1 0 -3.58 -999 ? CH3 ACY A 301s >ALA^C 45 51.30 -5.04 25.95 51.66 -6.13 24.93 51.48 -5.59 25.44 2 0 4.32 -999 ? OXT ACY A 301 >VAL^C 46 49.35 -6.75 28.73 47.95 -5.12 29.15 48.65 -5.93 28.94 3 0 9.32 -999 ? OXT ACY A 301 >ARG^C 47 50.98 -12.41 30.84 50.62 -15.39 31.43 50.80 -13.90 31.13 2 0 14.09 -999 ? OXT ACY A 301 >SER^C 48 44.80 -9.14 30.77 44.97 -10.17 32.96 44.88 -9.66 31.86 2 0 15.36 -999 ? OXT ACY A 301 >ALA^C 49 43.28 -6.14 32.46 43.64 -5.00 31.52 43.46 -5.57 31.99 2 0 14.25 -999 ? ZN ZN C 403 >VAL^C 50 40.40 -4.53 34.29 39.63 -5.40 36.14 40.02 -4.97 35.21 3 0 13.00 -999 ? ZN ZN C 403 >ILE^C 51 39.29 -0.81 31.58 39.45 -1.14 30.21 39.37 -0.97 30.89 3 0 10.16 -999 ? O ACY C 303 >GLY^C 52 35.89 0.76 33.53 36.42 1.29 33.18 36.15 1.02 33.35 1 0 7.54 -999 ? O ACY C 303 >TYR^C 53 31.81 3.19 31.64 29.39 1.79 31.55 30.60 2.49 31.59 3 0 9.37 -999 ? O ACY C 303 >TYR^C 54 32.62 8.02 37.24 31.77 8.98 39.73 32.20 8.50 38.48 3 0 -4.75 -999 ? OXT ACY C 303s >ASP^C 55 27.52 5.68 36.09 25.50 6.12 35.67 26.51 5.90 35.88 2 0 10.93 -999 ? OXT ACY C 303 >GLN.C 56 29.78 11.14 34.03 30.20 12.58 32.50 29.99 11.86 33.26 2 0 7.14 -999 ? OXT ACY C 303 >GLU.C 57 22.75 10.91 35.62 24.04 12.25 34.65 23.40 11.58 35.14 2 0 12.15 -999 ? OXT ACY C 303 >LYS.C 58 24.77 7.22 39.61 20.92 3.92 37.89 22.85 5.57 38.75 2 0 16.14 -999 ? OXT ACY C 303 >LYS.C 59 28.23 8.45 40.58 27.48 12.45 44.96 27.86 10.45 42.77 2 0 12.83 -999 ? OXT ACY C 303 >GLU^C 60 27.88 3.38 40.10 26.65 1.93 41.05 27.27 2.65 40.57 2 0 13.14 -999 ? OXT ACY C 303 >TYR^C 61 34.72 4.00 38.62 36.47 6.19 38.49 35.59 5.10 38.55 3 0 4.72 -999 ? O ACY C 303s >VAL^C 62 31.31 0.28 35.98 29.42 0.28 34.89 30.37 0.28 35.43 3 0 10.35 -999 ? O ACY C 303 >LYS^C 63 34.17 -2.10 35.26 36.18 -4.48 40.82 35.17 -3.29 38.04 2 0 13.71 -999 ? O ACY C 303 >LYS^C 64 34.92 -4.52 32.46 33.39 -5.91 27.59 34.15 -5.21 30.03 2 0 16.31 -999 ? O ACY C 303 >GLU^C 65 36.42 -8.50 34.81 35.78 -10.20 35.87 36.10 -9.35 35.34 2 0 18.25 -999 ? O ACY C 303 >LEU^C 66 40.00 -7.16 28.90 38.97 -5.68 27.70 39.49 -6.42 28.30 3 0 16.13 -999 ? O ACY C 303 >MET?C 67 41.08 -11.78 29.82 39.26 -13.98 33.05 40.17 -12.88 31.44 2 0 20.65 -999 ? OXT ACY A 301 >GLU.C 68 42.50 -11.45 23.92 41.22 -10.98 22.30 41.86 -11.21 23.11 2 0 14.25 -999 ? OXT ACY A 301 >PRO.C 69 46.89 -12.56 25.42 45.64 -10.73 25.60 46.27 -11.65 25.51 3 0 10.73 -999 ? OXT ACY A 301 >LEU^C 70 44.90 -5.86 24.82 43.10 -7.05 24.79 44.00 -6.45 24.80 3 0 11.00 -999 ? OXT ACY A 301 >GLU^C 71 49.01 -4.61 20.68 51.06 -5.05 20.70 50.03 -4.83 20.69 2 0 -3.23 -999 ? O ACY A 301s >ILE^C 72 49.75 -0.61 26.38 50.19 -0.48 27.74 49.97 -0.54 27.06 3 0 7.58 -999 ? CH3 ACY A 301 >LEU^C 73 46.22 1.38 21.87 45.61 -0.28 20.64 45.92 0.55 21.25 3 0 9.47 -999 ? O ACY A 301 >SER^C 74 47.72 4.39 24.89 46.92 6.69 24.96 47.32 5.54 24.92 2 0 12.92 -999 ? ZN ZN A 401 >LEU^C 75 49.29 3.68 29.16 49.69 3.22 31.24 49.49 3.45 30.20 3 0 11.93 -999 ? CH3 ACY A 301 >SER^C 76 48.45 8.23 30.24 48.25 10.58 29.70 48.35 9.41 29.97 2 0 10.80 -999 ? ZN ZN C 403 >GLY^C 77 47.89 9.66 33.69 48.62 9.93 33.47 48.25 9.79 33.58 1 0 8.64 -999 ? ZN ZN C 403 >ASN^C 78 48.61 12.71 36.89 46.56 12.61 37.49 47.59 12.66 37.19 2 0 8.48 -999 ? ZN ZN C 403 >VAL^C 79 50.50 10.81 40.31 52.28 9.68 40.83 51.39 10.25 40.57 3 0 12.90 -999 ? ZN ZN C 403 >SER^C 80 49.18 12.65 43.35 46.85 12.44 42.68 48.02 12.54 43.02 2 0 10.95 -999 ? ZN ZN C 403 >MET?C 81 48.54 12.12 47.06 51.56 11.44 48.46 50.05 11.78 47.76 2 0 17.78 -999 ? ZN ZN C 403 >LYS^C 82 45.66 10.03 48.38 40.81 6.64 45.98 43.23 8.33 47.18 2 0 10.43 -999 ? ZN ZN C 403 >ASP.C 83 44.86 7.08 51.60 42.80 7.11 51.11 43.83 7.09 51.35 2 0 15.74 -999 ? ZN ZN C 403 >SER.C 84 48.98 9.60 52.68 50.46 9.19 54.56 49.72 9.40 53.62 2 0 21.76 -999 ? ZN ZN C 403 >LYS^C 85 50.70 7.96 49.70 50.59 2.14 50.48 50.64 5.05 50.09 2 0 19.29 -999 ? ZN ZN C 403 >PRO^C 86 53.41 7.14 46.50 51.46 8.20 46.67 52.43 7.67 46.58 3 0 16.78 -999 ? ZN ZN C 403 >PHE^C 87 45.72 7.37 43.99 43.42 6.32 42.79 44.57 6.84 43.39 3 0 9.19 -999 ? ZN ZN C 403 >CYH^C 88 48.08 6.63 40.29 50.58 5.35 39.82 49.33 5.99 40.06 2 0 11.97 -999 ? ZN ZN C 403 >HIS^C 89 43.29 9.40 37.66 41.41 9.82 36.82 42.35 9.61 37.24 3 0 3.48 -999 ? ZN ZN C 403s >ILE^C 90 46.60 5.07 34.71 47.84 4.48 34.61 47.22 4.77 34.66 3 0 8.30 -999 ? ZN ZN C 403 >HIS^C 91 41.65 7.70 31.96 40.04 8.46 33.08 40.84 8.08 32.52 3 0 3.40 -999 ? ZN ZN C 403s >VAL^C 92 44.15 3.51 28.78 44.67 1.80 30.05 44.41 2.66 29.42 3 0 9.54 -999 ? ZN ZN C 403 >LEU^C 93 43.44 3.27 24.24 42.15 4.92 23.71 42.79 4.09 23.98 3 0 12.76 -999 ? ZN ZN C 403 >LEU^C 94 43.78 -2.37 26.11 44.43 -1.51 27.98 44.10 -1.94 27.05 3 0 12.10 -999 ? CH3 ACY A 301 >GLY^C 95 43.31 -3.65 21.89 44.11 -3.51 21.91 43.71 -3.58 21.90 1 0 10.92 -999 ? O ACY A 301 >LYS^C 96 44.52 -4.76 18.49 43.85 -10.32 21.25 44.19 -7.54 19.87 2 0 11.55 -999 ? OXT ACY A 301 >ASP.C 97 43.11 -5.01 14.30 44.76 -6.12 13.61 43.93 -5.56 13.96 2 0 11.88 -999 ? O ACY A 301 >GLY.C 98 39.93 -2.54 15.04 40.21 -3.08 15.59 40.07 -2.81 15.32 1 0 15.34 -999 ? O ACY A 301 >GLU^C 99 38.96 -6.11 20.06 39.16 -8.21 20.34 39.06 -7.16 20.20 2 0 15.53 -999 ? O ACY A 301 >VAL^C 100 39.71 -1.27 20.88 40.76 0.51 20.19 40.23 -0.38 20.54 3 0 14.39 -999 ? O ACY A 301 >TYR^C 101 38.35 -3.39 24.76 37.52 -5.80 23.60 37.93 -4.60 24.18 3 0 16.60 -999 ? O ACY A 301 >GLY^C 102 39.20 2.19 26.66 38.55 1.80 26.97 38.88 1.99 26.82 1 0 10.51 -999 ? O ACY C 303 >GLY^C 103 38.64 3.59 30.12 39.42 3.52 30.06 39.03 3.55 30.09 1 0 6.86 -999 ? O ACY C 303 >HIS^C 104 39.46 4.80 36.11 40.34 5.36 37.93 39.90 5.08 37.02 3 0 3.23 -999 ? ZN ZN C 403s >LEU^C 105 43.97 1.73 33.99 45.35 0.11 33.64 44.66 0.92 33.81 3 0 8.89 -999 ? ZN ZN C 403 >PHE^C 106 39.61 -0.36 38.01 37.47 1.41 38.39 38.54 0.53 38.20 3 0 7.97 -999 ? ZN ZN C 403 >SER^C 107 44.60 -3.36 36.92 43.25 -5.34 37.30 43.92 -4.35 37.11 2 0 13.92 -999 ? ZN ZN C 403 >ALA^C 108 46.61 -5.02 34.18 46.88 -3.94 33.12 46.75 -4.48 33.65 2 0 13.37 -999 ? CH3 ACY A 301 >GLU^C 109 49.63 -10.41 34.24 48.91 -12.39 34.28 49.27 -11.40 34.26 2 0 15.19 -999 ? OXT ACY A 301 >VAL^C 110 52.13 -6.89 32.22 53.65 -5.40 32.69 52.89 -6.14 32.45 3 0 10.33 -999 ? CH3 ACY A 301 >PHE^C 111 53.52 -9.79 26.86 54.96 -11.49 25.15 54.24 -10.64 26.01 3 0 6.35 -999 ? OXT ACY A 301 >ALA^C 112 56.05 -6.06 28.31 56.69 -6.32 26.96 56.37 -6.19 27.63 2 0 5.18 -999 ? CH3 ACY A 301 >CYH^C 113 55.69 -2.47 29.46 53.96 -0.74 30.85 54.82 -1.60 30.15 2 0 8.82 -999 ? CH3 ACY A 301 >GLU^C 114 59.12 -0.53 27.20 60.07 -0.37 25.31 59.60 -0.45 26.25 2 0 6.50 -999 ? CH3 ACY A 301 >VAL^C 115 56.83 3.48 31.34 55.50 3.05 33.02 56.16 3.26 32.18 3 0 11.89 -999 ? CH3 ACY A 301 >PHE^C 116 58.38 9.37 30.19 59.44 11.94 30.59 58.91 10.65 30.39 3 0 16.55 -999 ? ZN ZN A 401 >VAL^C 117 57.69 8.94 34.51 57.31 7.84 36.34 57.50 8.39 35.42 3 0 17.79 -999 ? CH3 ACY A 301 >LEU^C 118 57.56 13.56 33.73 58.40 15.35 32.87 57.98 14.46 33.30 3 0 19.57 -999 ? ZN ZN C 403 >PRO^C 119 60.61 13.20 38.39 58.45 13.35 37.87 59.53 13.27 38.13 3 0 20.70 -999 ? ZN ZN C 403 >LEU.C 120 55.45 17.27 39.08 54.66 17.40 37.07 55.05 17.33 38.08 3 0 18.15 -999 ? ZN ZN C 403 >SER.C 121 58.70 18.93 42.18 60.65 19.91 43.26 59.68 19.42 42.72 2 0 25.28 -999 ? ZN ZN C 403 >GLY.C 122 56.21 21.07 44.09 56.11 20.24 44.32 56.16 20.65 44.21 1 0 22.66 -999 ? CH3 ACY C 303 >GLU.C 123 53.01 22.94 47.63 54.03 22.05 49.27 53.52 22.50 48.45 2 0 24.01 -999 ? CH3 ACY C 303 >ALA.C 124 51.56 17.43 45.49 52.03 16.10 46.06 51.80 16.77 45.78 2 0 18.05 -999 ? ZN ZN C 403 >PRO.C 125 48.14 17.03 42.76 48.52 17.64 44.87 48.33 17.33 43.82 3 0 14.84 -999 ? CH3 ACY C 303 >GLU.C 126 46.95 16.53 49.59 46.76 17.24 51.58 46.85 16.88 50.59 2 0 19.40 -999 ? CH3 ACY C 303 >ARG^C 127 43.29 11.26 43.60 43.27 12.28 40.70 43.28 11.77 42.15 2 0 7.42 -999 ? CH3 ACY C 303 >ALA^C 128 39.48 14.55 48.55 39.48 15.87 49.33 39.48 15.21 48.94 2 0 14.89 -999 ? CH3 ACY C 303 >PHE^C 129 33.64 12.35 48.42 31.27 11.44 47.24 32.46 11.89 47.83 3 0 12.83 -999 ? OXT ACY C 303 >ASP.C 130 34.67 16.24 44.35 33.67 17.79 43.36 34.17 17.01 43.85 2 0 11.43 -999 ? OXT ACY C 303 >GLU.C 131 28.01 17.09 47.00 27.32 15.50 48.22 27.67 16.30 47.61 2 0 16.27 -999 ? OXT ACY C 303 >GLN.C 132 29.71 19.16 40.73 30.61 21.04 40.26 30.16 20.10 40.50 2 0 13.38 -999 ? OXT ACY C 303 >THR.C 133 31.17 14.44 40.73 33.10 15.22 40.14 32.13 14.83 40.43 2 0 7.68 -999 ? OXT ACY C 303 >GLY.C 134 31.36 11.79 43.43 32.05 12.10 43.04 31.70 11.94 43.23 1 0 9.22 -999 ? OXT ACY C 303 >LEU.C 135 35.69 11.73 41.28 34.68 10.63 39.72 35.18 11.18 40.50 3 0 5.11 -999 ? OXT ACY C 303 >PHE^C 136 38.21 10.34 46.46 36.78 9.26 48.61 37.49 9.80 47.54 3 0 11.88 -999 ? CH3 ACY C 303 >LEU^C 137 38.50 16.22 42.33 37.29 15.51 40.67 37.89 15.87 41.50 3 0 8.24 -999 ? CH3 ACY C 303 >TRP^C 138 44.51 15.58 42.76 45.72 16.29 39.08 45.12 15.94 40.92 3 0 10.43 -999 ? CH3 ACY C 303 >LEU.C 139 41.42 19.43 48.03 39.91 20.33 49.27 40.67 19.88 48.65 3 0 16.45 -999 ? CH3 ACY C 303 >GLU.C 140 45.76 23.49 49.34 45.00 24.83 50.79 45.38 24.16 50.07 2 0 22.18 -999 ? CH3 ACY C 303