REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 05-JAN-04 1S12 COMPND HYPOTHETICAL PROTEIN TM1457; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 2336; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: TOPO VECTOR; SOURCE 7 EXPRESSION_SYSTEM_VECTOR: E. COLI STRAIN B834(DE3)/PSJS1244 AUTHOR D.H.SHIN,Y.LOU,J.JANCARIK,H.YOKOTA,R.KIM,S.-H.KIM,BERKELEY AUTHOR 2 STRUCTURAL GENOMICS CENTER (BSGC) HET ACT A 500 4 HET ACT B 501 4 HET ACT A 502 4 HET ACT B 503 4 SSBOND 1 CYS A 62 CYS D 362 1555 1555 2.54 SSBOND 2 CYS B 162 CYS C 262 1555 1555 2.50 SITE 1 AC1 7 HIS A 32 VAL A 66 HOH A1016 HIS D 332 SITE 1 AC2 5 HIS B 132 VAL B 133 HOH B1024 HIS C 232 SITE 1 AC3 5 LYS A 65 ALA A 68 ARG A 72 HOH A1029 SITE 1 AC4 5 LYS B 165 ALA B 168 ARG B 172 HOH B1051 >MET.A 1 26.56 14.05 27.17 27.94 12.01 30.55 27.25 13.03 28.86 2 0 23.65 -999 ? OXT ACT A 500 >ILE^A 2 28.03 18.76 27.62 27.67 20.07 27.35 27.85 19.42 27.49 3 0 17.14 -999 ? OXT ACT A 500 >LYS^A 3 32.05 16.77 28.63 34.47 12.66 29.64 33.26 14.71 29.14 2 0 22.69 -999 ? OXT ACT A 500 >VAL^A 4 33.98 19.70 30.08 33.20 21.68 30.56 33.59 20.69 30.32 3 0 14.60 -999 ? OXT ACT A 500 >THR^A 5 37.65 19.24 30.91 38.84 17.62 30.11 38.24 18.43 30.51 2 0 18.69 -999 ? OXT ACT A 500 >VAL^A 6 39.62 21.78 32.92 38.46 23.32 33.91 39.04 22.55 33.42 3 0 12.87 -999 ? CH3 ACT A 502 >THR.A 7 43.39 21.64 33.46 44.02 20.60 31.67 43.71 21.12 32.57 2 0 16.10 -999 ? CH3 ACT A 502 >ASN.A 8 47.27 24.06 35.07 46.81 23.15 36.93 47.04 23.60 36.00 2 0 12.62 -999 ? CH3 ACT A 502 >SER.A 9 46.80 24.55 30.47 48.53 22.92 30.76 47.66 23.73 30.62 2 0 17.02 -999 ? CH3 ACT A 502 >PHE^A 10 43.55 22.35 27.59 43.47 19.54 27.76 43.51 20.94 27.67 3 0 18.46 -999 ? OXT ACT A 500 >PHE^A 11 38.08 25.84 29.07 36.68 28.00 27.92 37.38 26.92 28.50 3 0 10.24 -999 ? OXT ACT A 500 >GLU^A 12 38.38 19.50 25.08 39.62 17.77 25.03 39.00 18.63 25.05 2 0 20.10 -999 ? OXT ACT A 500 >VAL^A 13 34.24 21.08 25.60 32.81 22.68 26.03 33.52 21.88 25.82 3 0 14.81 -999 ? OXT ACT A 500 >THR^A 14 32.94 18.07 23.68 34.67 16.84 24.04 33.81 17.45 23.86 2 0 20.19 -999 ? OXT ACT A 500 >GLY.A 15 29.77 16.19 22.85 29.83 17.00 22.87 29.80 16.60 22.86 1 0 21.40 -999 ? OXT ACT A 500 >HIS.A 16 26.30 18.18 20.58 27.52 19.03 19.11 26.91 18.60 19.84 3 0 21.54 -999 ? OXT ACT A 500 >ALA.A 17 23.28 17.11 25.35 23.19 18.10 26.50 23.23 17.61 25.92 2 0 20.35 -999 ? OXT ACT A 500 >PRO.A 18 20.22 14.09 25.81 20.37 16.07 24.79 20.30 15.08 25.30 3 0 24.59 -999 ? OXT ACT A 500 >ASP~A 19 18.45 19.51 27.56 17.25 21.13 28.13 17.85 20.32 27.84 2 0 21.24 -999 ? OXT ACT A 500 >LYS~A 20 18.81 22.10 23.59 21.07 21.19 20.80 19.94 21.64 22.20 2 0 21.53 -999 ? OXT ACT A 500 >THR~A 21 18.67 24.76 26.29 16.88 24.51 27.51 17.77 24.63 26.90 2 0 19.64 -999 ? OXT ACT A 500 >LEU~A 22 21.57 21.62 28.71 23.09 20.95 30.12 22.33 21.29 29.41 3 0 17.52 -999 ? OXT ACT A 500 >CYH~A 23 23.61 22.88 24.92 23.53 20.53 23.35 23.57 21.70 24.14 2 0 19.45 -999 ? OXT ACT A 500 >ALA~A 24 23.07 26.57 24.17 21.72 27.18 23.77 22.39 26.88 23.97 2 0 16.05 -999 ? OXT ACT A 500 >SER~A 25 23.77 27.74 27.71 21.77 27.91 29.03 22.77 27.82 28.37 2 0 13.49 -999 ? OXT ACT A 500 >VAL~A 26 27.01 25.76 27.83 27.63 23.72 28.35 27.32 24.74 28.09 3 0 12.44 -999 ? OXT ACT A 500 >SER~A 27 28.11 26.81 24.31 26.03 26.96 23.08 27.07 26.89 23.70 2 0 14.06 -999 ? OXT ACT A 500 >LEU~A 28 26.09 31.14 25.31 25.64 33.26 25.22 25.87 32.20 25.26 3 0 10.30 -999 ? OXT ACT A 500 >LEU~A 29 28.63 29.73 29.72 29.31 30.02 31.75 28.97 29.88 30.73 3 0 6.62 -999 ? OXT ACT A 500 >THR~A 30 32.19 28.67 27.30 31.67 26.56 27.10 31.93 27.62 27.20 2 0 10.12 -999 ? OXT ACT A 500 >GLN~A 31 31.87 29.30 22.10 30.72 29.26 20.32 31.29 29.28 21.21 2 0 13.59 -999 ? OXT ACT A 500 >HIS~A 32 31.23 35.31 27.93 31.65 36.94 29.18 31.44 36.13 28.55 3 0 -4.17 -999 ? O ACT A 500s >VAL~A 33 35.12 32.98 28.42 35.37 31.96 30.35 35.24 32.47 29.39 3 0 4.79 -999 ? OXT ACT A 500 >ALA~A 34 37.11 31.82 25.34 36.65 30.72 24.37 36.88 31.27 24.86 2 0 10.01 -999 ? OXT ACT A 500 >ASN~A 35 34.95 35.59 23.15 34.04 34.51 21.55 34.50 35.05 22.35 2 0 11.00 -999 ? OXT ACT A 500 >PHE~A 36 37.51 37.30 29.19 38.93 38.15 31.44 38.22 37.73 30.32 3 0 6.26 -999 ? O ACT A 500 >LEU~A 37 40.81 33.76 27.22 40.86 32.97 29.26 40.84 33.37 28.24 3 0 9.35 -999 ? OXT ACT A 500 >LYS~A 38 41.52 35.62 23.18 42.53 32.92 18.72 42.02 34.27 20.95 2 0 17.04 -999 ? OXT ACT A 500 >ALA~A 39 40.75 39.36 23.20 39.49 39.97 23.82 40.12 39.67 23.51 2 0 11.50 -999 ? O ACT A 500 >GLU~A 40 42.78 38.96 27.76 42.78 39.16 29.86 42.78 39.06 28.81 2 0 10.87 -999 ? CH3 ACT A 500 >LYS.A 41 45.81 37.41 23.99 48.51 42.14 20.76 47.16 39.77 22.37 2 0 20.51 -999 ? O ACT A 500 >LYS.A 42 45.65 35.04 26.97 48.15 38.05 31.02 46.90 36.54 29.00 2 0 14.94 -999 ? CH3 ACT A 502 >ALA^A 43 44.35 32.08 24.97 43.01 31.72 25.64 43.68 31.90 25.30 2 0 12.83 -999 ? OXT ACT A 500 >LYS^A 44 44.31 30.28 21.64 49.93 30.47 20.57 47.12 30.38 21.10 2 0 21.46 -999 ? OXT ACT A 500 >ILE^A 45 39.80 29.78 20.32 39.58 30.02 21.13 39.69 29.90 20.72 3 0 14.62 -999 ? OXT ACT A 500 >LYS^A 46 40.52 25.58 18.59 45.61 22.07 20.30 43.06 23.82 19.45 2 0 22.02 -999 ? OXT ACT A 500 >LYS^A 47 36.87 25.55 17.53 31.98 27.53 17.33 34.42 26.54 17.43 2 0 16.91 -999 ? OXT ACT A 500 >GLU^A 48 36.30 20.36 14.76 37.90 18.99 15.03 37.10 19.67 14.89 2 0 24.30 -999 ? OXT ACT A 500 >SER.A 49 31.90 20.95 15.13 32.64 18.65 15.07 32.27 19.80 15.10 2 0 23.93 -999 ? OXT ACT A 500 >GLY.A 50 31.25 19.50 18.58 32.10 19.58 18.30 31.68 19.54 18.44 1 0 20.91 -999 ? OXT ACT A 500 >TYR^A 51 37.02 19.66 19.79 39.49 19.52 21.11 38.25 19.59 20.45 3 0 20.39 -999 ? OXT ACT A 500 >LEU^A 52 35.04 24.39 22.45 35.29 26.49 22.93 35.17 25.44 22.69 3 0 13.95 -999 ? OXT ACT A 500 >LYS^A 53 39.54 23.68 23.24 45.17 20.73 23.51 42.36 22.20 23.37 2 0 21.04 -999 ? OXT ACT A 500 >VAL^A 54 40.95 26.80 24.84 39.64 28.42 25.46 40.30 27.61 25.15 3 0 12.94 -999 ? OXT ACT A 500 >LYS^A 55 44.68 26.81 25.55 48.14 23.91 21.87 46.41 25.36 23.71 2 0 21.83 -999 ? OXT ACT A 500 >PHE^A 56 44.31 28.41 30.16 41.90 27.27 30.99 43.10 27.84 30.58 3 0 12.59 -999 ? CH3 ACT A 502 >GLU.A 57 49.01 31.13 25.61 49.31 31.97 23.69 49.16 31.55 24.65 2 0 19.07 -999 ? OXT ACT A 500 >GLU.A 58 51.95 34.71 29.37 52.61 36.39 28.28 52.28 35.55 28.82 2 0 19.23 -999 ? CH3 ACT A 502 >LEU.A 59 46.16 32.52 33.46 44.77 31.60 32.06 45.47 32.06 32.76 3 0 10.80 -999 ? CH3 ACT A 502 >GLU~A 60 48.32 38.07 34.40 48.54 40.04 33.64 48.43 39.05 34.02 2 0 14.40 -999 ? CH3 ACT A 502 >ASN~A 61 44.85 38.04 39.83 43.43 37.86 41.40 44.14 37.95 40.61 2 0 6.60 -999 ? O ACT A 502 >CSS~A 62 41.84 38.27 36.54 40.50 39.62 34.50 41.17 38.94 35.52 2 0 7.93 -999 ? CH3 ACT A 500 >GLU~A 63 43.70 35.36 33.06 44.01 37.45 32.88 43.85 36.41 32.97 2 0 10.85 -999 ? CH3 ACT A 500 >VAL~A 64 42.05 32.74 37.10 43.67 32.11 38.45 42.86 32.43 37.77 3 0 5.21 -999 ? CH3 ACT A 502 >LYS~A 65 38.96 34.20 38.77 39.95 39.37 41.82 39.45 36.79 40.29 2 0 -5.66 -999 ? O ACT A 502s >VAL~A 66 36.93 34.37 35.54 36.70 35.67 33.79 36.82 35.02 34.67 3 0 -3.71 -999 ? CH3 ACT A 500s >LEU~A 67 39.26 30.20 34.56 39.99 29.78 32.56 39.63 29.99 33.56 3 0 8.58 -999 ? CH3 ACT A 502 >ALA~A 68 37.02 29.64 38.45 37.64 30.17 39.72 37.33 29.90 39.09 2 0 -3.32 -999 ? OXT ACT A 502s >ALA~A 69 33.64 31.31 38.06 33.40 32.80 37.83 33.52 32.05 37.94 2 0 4.88 -999 ? CH3 ACT A 500 >MET~A 70 33.03 29.51 34.73 34.54 28.44 30.92 33.79 28.97 32.83 2 0 7.08 -999 ? OXT ACT A 500 >VAL~A 71 33.73 26.17 36.42 35.56 25.07 36.82 34.65 25.62 36.62 3 0 9.08 -999 ? OXT ACT A 502 >ARG~A 72 31.26 29.78 42.03 33.60 31.72 41.63 32.43 30.75 41.83 2 0 -3.95 -999 ? OXT ACT A 502s >SER~A 73 28.68 27.64 37.00 27.52 28.73 35.17 28.10 28.18 36.08 2 0 8.63 -999 ? OXT ACT A 500 >LEU~A 74 30.54 24.17 34.13 30.84 24.97 32.17 30.69 24.57 33.15 3 0 10.73 -999 ? OXT ACT A 500 >LYS~A 75 29.46 22.35 38.13 34.29 20.16 40.17 31.87 21.26 39.15 2 0 12.38 -999 ? OXT ACT A 502 >GLU~A 76 26.53 26.11 40.35 25.92 28.11 40.70 26.22 27.11 40.53 2 0 12.27 -999 ? OXT ACT A 502 >LEU~A 77 25.01 23.35 34.25 24.24 25.09 33.25 24.62 24.22 33.75 3 0 13.59 -999 ? OXT ACT A 500 >GLU~A 78 28.00 17.74 36.95 30.11 17.54 37.23 29.06 17.64 37.09 2 0 16.97 -999 ? OXT ACT A 502 >GLN~A 79 25.34 20.63 41.24 25.30 22.18 42.72 25.32 21.40 41.98 2 0 15.55 -999 ? OXT ACT A 502 >LYS~A 80 20.85 20.10 37.47 21.15 26.20 38.76 21.00 23.15 38.12 2 0 15.86 -999 ? OXT ACT A 500 >PHE~A 81 20.69 19.72 32.97 19.08 22.00 32.82 19.88 20.86 32.89 3 0 19.14 -999 ? OXT ACT A 500 >PRO.A 82 21.69 14.60 37.27 23.11 15.53 35.83 22.40 15.06 36.55 3 0 22.89 -999 ? OXT ACT A 500 >SER.A 83 23.10 12.70 32.96 20.75 12.63 32.36 21.93 12.66 32.66 2 0 25.43 -999 ? OXT ACT A 500 >GLN.A 84 21.17 15.60 30.01 19.60 16.84 29.34 20.39 16.22 29.67 2 0 22.66 -999 ? OXT ACT A 500 >ILE^A 85 26.67 18.66 31.47 26.89 19.98 31.89 26.78 19.32 31.68 3 0 16.86 -999 ? OXT ACT A 500 >ARG^A 86 32.44 13.01 32.93 32.12 10.51 31.19 32.28 11.76 32.06 2 0 24.63 -999 ? OXT ACT A 500 >VAL^A 87 32.74 18.60 34.45 32.31 20.67 35.00 32.53 19.63 34.72 3 0 15.36 -999 ? OXT ACT A 502 >GLU^A 88 36.00 14.51 34.56 36.50 12.91 33.28 36.25 13.71 33.92 2 0 21.15 -999 ? OXT ACT A 502 >VAL^A 89 38.93 19.09 36.58 38.75 20.80 37.92 38.84 19.94 37.25 3 0 13.15 -999 ? OXT ACT A 502 >ILE.A 90 42.67 16.69 34.62 42.15 16.06 34.33 42.41 16.38 34.48 3 0 17.74 -999 ? CH3 ACT A 502 >ASP.A 91 43.83 17.73 40.44 42.31 19.19 40.61 43.07 18.46 40.52 2 0 13.41 -999 ? CH3 ACT A 502 >ASN.A 92 48.24 15.65 37.01 49.87 14.29 37.14 49.05 14.97 37.08 2 0 21.23 -999 ? CH3 ACT A 502 >GLY.A 93 50.98 16.11 40.40 50.30 15.64 40.72 50.64 15.88 40.56 1 0 19.81 -999 ? CH3 ACT A 502 >SER.A 94 50.83 15.93 44.17 53.15 15.21 44.29 51.99 15.57 44.23 2 0 21.93 -999 ? CH3 ACT A 502 >MET.B 101 16.70 17.30 57.86 18.19 15.14 61.15 17.45 16.22 59.51 2 0 23.48 -999 ? O ACT B 501 >ILE^B 102 18.13 22.01 58.31 17.75 23.34 58.00 17.94 22.68 58.15 3 0 16.97 -999 ? O ACT B 501 >LYS^B 103 22.20 20.10 59.29 24.45 16.02 60.31 23.33 18.06 59.80 2 0 22.39 -999 ? O ACT B 501 >VAL^B 104 24.14 22.98 60.78 23.26 24.93 61.30 23.70 23.96 61.04 3 0 14.41 -999 ? O ACT B 501 >THR^B 105 27.76 22.57 61.79 28.97 20.93 61.10 28.37 21.75 61.45 2 0 18.50 -999 ? O ACT B 501 >VAL^B 106 29.73 25.08 63.84 28.69 26.72 64.85 29.21 25.90 64.34 3 0 13.01 -999 ? CH3 ACT B 503 >THR.B 107 33.47 24.90 64.50 34.28 24.01 62.69 33.87 24.45 63.60 2 0 16.31 -999 ? CH3 ACT B 503 >ASN.B 108 37.16 27.32 66.45 36.52 26.63 68.37 36.84 26.97 67.41 2 0 12.27 -999 ? CH3 ACT B 503 >SER.B 109 36.79 28.25 61.83 38.90 27.10 62.12 37.84 27.67 61.97 2 0 17.01 -999 ? CH3 ACT B 503 >PHE^B 110 33.76 25.82 58.79 33.83 23.00 58.91 33.79 24.41 58.85 3 0 18.30 -999 ? OXT ACT A 502 >PHE^B 111 28.13 29.16 60.11 26.60 31.22 58.99 27.36 30.19 59.55 3 0 10.10 -999 ? O ACT B 501 >GLU^B 112 28.33 22.89 56.14 29.57 21.17 56.13 28.95 22.03 56.13 2 0 19.00 -999 ? OXT ACT A 502 >VAL^B 113 24.37 24.52 56.55 22.89 26.05 57.08 23.63 25.28 56.82 3 0 14.52 -999 ? O ACT B 501 >THR^B 114 23.16 21.62 54.38 24.79 20.27 54.86 23.97 20.94 54.62 2 0 19.97 -999 ? O ACT B 501 >GLY.B 115 19.96 19.77 53.61 20.01 20.58 53.58 19.99 20.18 53.60 1 0 21.00 -999 ? O ACT B 501 >HIS.B 116 16.63 21.58 51.29 18.01 22.23 49.85 17.32 21.90 50.57 3 0 21.40 -999 ? O ACT B 501 >ALA.B 117 13.47 20.40 56.09 13.32 21.29 57.32 13.39 20.84 56.71 2 0 20.15 -999 ? O ACT B 501 >PRO.B 118 10.52 17.24 56.05 10.61 19.35 55.37 10.57 18.30 55.71 3 0 24.42 -999 ? O ACT B 501 >ASP~B 119 8.59 22.47 58.36 7.37 24.01 59.08 7.98 23.24 58.72 2 0 21.16 -999 ? O ACT B 501 >LYS~B 120 8.86 25.40 54.55 10.73 23.63 51.69 9.79 24.52 53.12 2 0 22.11 -999 ? O ACT B 501 >THR~B 121 8.63 27.96 57.36 6.88 27.53 58.55 7.75 27.74 57.95 2 0 19.53 -999 ? O ACT B 501 >LEU~B 122 11.56 24.83 59.69 13.07 24.02 61.01 12.32 24.43 60.35 3 0 17.35 -999 ? O ACT B 501 >CYH~B 123 13.62 26.18 55.95 13.56 23.90 54.27 13.59 25.04 55.11 2 0 19.18 -999 ? O ACT B 501 >ALA~B 124 13.05 29.83 55.11 11.69 30.42 54.72 12.37 30.12 54.92 2 0 15.95 -999 ? O ACT B 501 >SER~B 125 13.62 30.79 58.74 11.56 31.03 60.01 12.59 30.91 59.38 2 0 13.50 -999 ? O ACT B 501 >VAL~B 126 16.95 28.96 58.96 17.53 26.94 59.60 17.24 27.95 59.28 3 0 12.20 -999 ? O ACT B 501 >SER~B 127 18.15 30.19 55.55 16.15 29.91 54.20 17.15 30.05 54.88 2 0 13.97 -999 ? O ACT B 501 >LEU~B 128 15.99 34.45 56.54 15.57 36.57 56.35 15.78 35.51 56.44 3 0 10.14 -999 ? O ACT B 501 >LEU~B 129 18.50 33.00 60.87 19.16 33.30 62.91 18.83 33.15 61.89 3 0 6.39 -999 ? O ACT B 501 >THR~B 130 22.08 31.97 58.53 21.63 29.86 58.20 21.86 30.92 58.37 2 0 9.86 -999 ? O ACT B 501 >GLN~B 131 21.58 32.58 53.56 21.27 32.57 51.47 21.42 32.58 52.52 2 0 13.35 -999 ? O ACT B 501 >HIS~B 132 21.03 38.63 59.16 21.44 40.29 60.36 21.24 39.46 59.76 3 0 -4.07 -999 ? OXT ACT B 501s >VAL~B 133 24.97 36.30 59.58 25.13 35.23 61.50 25.05 35.76 60.54 3 0 -4.58 -999 ? O ACT B 501s >ALA~B 134 27.03 35.15 56.58 26.60 34.07 55.55 26.82 34.61 56.06 2 0 9.85 -999 ? O ACT B 501 >ASN~B 135 25.14 38.92 54.20 24.50 37.60 52.63 24.82 38.26 53.42 2 0 11.12 -999 ? O ACT B 501 >PHE~B 136 27.25 40.70 60.60 28.66 41.58 62.86 27.95 41.14 61.73 3 0 5.95 -999 ? OXT ACT B 501 >LEU~B 137 30.70 37.28 58.63 30.71 36.41 60.62 30.70 36.84 59.62 3 0 9.17 -999 ? O ACT B 501 >LYS~B 138 31.37 39.03 54.61 32.30 35.84 49.61 31.84 37.44 52.11 2 0 9.25 -999 ? O ACT A 502 >ALA~B 139 30.57 42.75 54.53 29.25 43.38 55.03 29.91 43.07 54.78 2 0 11.39 -999 ? OXT ACT B 501 >GLU~B 140 32.31 42.33 59.32 32.45 42.39 61.42 32.38 42.36 60.37 2 0 10.53 -999 ? OXT ACT B 501 >LYS.B 141 35.69 41.04 55.64 38.44 45.81 52.51 37.07 43.42 54.07 2 0 15.30 -999 ? O ACT A 502 >LYS.B 142 35.39 38.56 58.51 37.75 41.62 62.64 36.57 40.09 60.58 2 0 15.47 -999 ? CH3 ACT B 501 >ALA^B 143 34.25 35.61 56.40 32.90 35.20 57.01 33.58 35.40 56.70 2 0 12.62 -999 ? O ACT B 501 >LYS^B 144 34.43 34.13 52.93 40.10 34.42 52.04 37.26 34.28 52.49 2 0 9.55 -999 ? O ACT A 502 >ILE^B 145 29.96 33.28 51.51 29.72 33.66 52.22 29.84 33.47 51.87 3 0 12.12 -999 ? OXT ACT A 502 >LYS^B 146 30.79 29.24 49.76 35.83 25.79 51.61 33.31 27.51 50.69 2 0 11.04 -999 ? OXT ACT A 502 >LYS^B 147 27.19 29.18 48.53 22.08 30.78 48.81 24.64 29.98 48.67 2 0 16.48 -999 ? O ACT B 501 >GLU^B 148 26.87 24.16 45.48 28.33 22.67 45.78 27.60 23.42 45.63 2 0 13.36 -999 ? OXT ACT A 502 >SER.B 149 22.49 24.52 45.84 23.24 22.23 45.64 22.86 23.37 45.74 2 0 17.46 -999 ? OXT ACT A 502 >GLY.B 150 21.86 22.88 49.21 22.67 23.05 48.99 22.27 22.96 49.10 1 0 19.19 -999 ? OXT ACT A 502 >TYR^B 151 27.51 23.27 50.83 29.83 23.09 52.37 28.67 23.18 51.60 3 0 15.32 -999 ? OXT ACT A 502 >LEU^B 152 25.29 27.87 53.44 25.52 30.00 53.86 25.40 28.94 53.65 3 0 13.80 -999 ? O ACT B 501 >LYS^B 153 29.85 27.35 54.39 35.33 24.09 54.78 32.59 25.72 54.59 2 0 14.66 -999 ? OXT ACT A 502 >VAL^B 154 31.04 30.57 56.00 29.56 31.99 56.73 30.30 31.28 56.37 3 0 12.60 -999 ? O ACT B 501 >LYS^B 155 34.76 30.45 56.76 38.29 27.36 53.13 36.53 28.91 54.95 2 0 11.54 -999 ? OXT ACT A 502 >PHE^B 156 34.35 31.87 61.41 31.94 30.68 62.12 33.14 31.28 61.77 3 0 12.76 -999 ? O ACT B 501 >GLU.B 157 38.77 34.87 56.99 39.00 35.79 55.12 38.89 35.33 56.06 2 0 12.57 -999 ? O ACT A 502 >GLU.B 158 41.67 38.44 60.81 42.34 40.15 59.76 42.00 39.30 60.28 2 0 18.58 -999 ? O ACT A 502 >LEU.B 159 35.95 35.97 64.84 34.61 34.92 63.51 35.28 35.45 64.17 3 0 11.31 -999 ? CH3 ACT B 503 >GLU~B 160 37.97 41.61 66.09 38.13 43.66 65.65 38.05 42.64 65.87 2 0 14.86 -999 ? CH3 ACT B 503 >ASN~B 161 34.39 40.85 71.45 33.17 40.11 73.03 33.78 40.48 72.24 2 0 6.44 -999 ? O ACT B 503 >CSS~B 162 31.56 41.50 68.01 30.21 42.90 66.03 30.88 42.20 67.02 2 0 8.26 -999 ? CH3 ACT B 501 >GLU~B 163 33.50 38.79 64.47 33.66 40.90 64.46 33.58 39.85 64.46 2 0 11.09 -999 ? CH3 ACT B 501 >VAL~B 164 31.80 36.06 68.49 33.44 35.46 69.80 32.62 35.76 69.15 3 0 5.76 -999 ? CH3 ACT B 503 >LYS~B 165 28.69 37.28 70.37 29.82 42.59 73.15 29.25 39.94 71.76 2 0 -6.19 -999 ? O ACT B 503s >VAL~B 166 26.77 37.53 67.06 26.70 38.88 65.34 26.74 38.20 66.20 3 0 4.20 -999 ? CH3 ACT B 501 >LEU~B 167 29.12 33.52 65.67 29.93 33.26 63.67 29.52 33.39 64.67 3 0 8.51 -999 ? O ACT B 501 >ALA~B 168 26.88 32.86 69.53 27.47 33.44 70.80 27.17 33.15 70.16 2 0 -3.39 -999 ? OXT ACT B 503s >ALA~B 169 23.40 34.37 69.30 23.08 35.86 69.13 23.24 35.12 69.22 2 0 4.98 -999 ? CH3 ACT B 501 >MET~B 170 22.89 32.63 65.94 24.51 31.76 62.16 23.70 32.20 64.05 2 0 6.79 -999 ? O ACT B 501 >VAL~B 171 23.78 29.27 67.45 25.61 28.17 67.91 24.69 28.72 67.68 3 0 8.89 -999 ? OXT ACT B 503 >ARG~B 172 21.05 32.38 73.37 22.70 34.80 72.45 21.88 33.59 72.91 2 0 -4.48 -999 ? OXT ACT B 503s >SER~B 173 18.47 30.55 68.14 17.34 31.60 66.27 17.90 31.08 67.20 2 0 8.73 -999 ? O ACT B 501 >LEU~B 174 20.51 27.37 65.08 20.79 28.25 63.11 20.65 27.81 64.10 3 0 10.46 -999 ? O ACT B 501 >LYS~B 175 19.28 25.36 68.95 23.93 23.02 70.74 21.60 24.19 69.84 2 0 12.42 -999 ? OXT ACT B 503 >GLU~B 176 16.43 28.86 71.32 15.73 30.78 71.88 16.08 29.82 71.60 2 0 12.03 -999 ? OXT ACT B 503 >LEU~B 177 15.10 26.36 65.22 14.20 28.03 64.19 14.65 27.20 64.70 3 0 13.49 -999 ? O ACT B 501 >GLU~B 178 17.96 20.67 67.64 20.03 20.39 67.92 18.99 20.53 67.78 2 0 16.94 -999 ? OXT ACT B 503 >GLN~B 179 15.40 22.98 72.18 15.31 24.02 74.05 15.36 23.50 73.12 2 0 15.75 -999 ? OXT ACT B 503 >LYS~B 180 10.78 22.88 68.43 10.60 28.96 70.03 10.69 25.92 69.23 2 0 16.34 -999 ? O ACT B 501 >PHE~B 181 10.76 22.78 63.91 8.99 24.94 63.72 9.88 23.86 63.82 3 0 19.03 -999 ? O ACT B 501 >PRO.B 182 12.02 17.39 67.90 13.30 18.44 66.41 12.66 17.91 67.16 3 0 22.74 -999 ? O ACT B 501 >SER.B 183 13.29 15.70 63.45 10.88 15.63 62.92 12.08 15.66 63.19 2 0 25.30 -999 ? O ACT B 501 >GLN.B 184 11.41 18.60 60.35 9.89 19.90 59.64 10.65 19.25 59.99 2 0 22.49 -999 ? O ACT B 501 >ILE^B 185 16.83 21.77 62.20 17.04 23.02 62.72 16.94 22.40 62.46 3 0 16.69 -999 ? O ACT B 501 >ARG^B 186 22.61 16.07 63.77 22.04 13.67 61.94 22.32 14.87 62.86 2 0 24.48 -999 ? O ACT B 501 >VAL^B 187 22.81 21.65 65.26 22.31 23.72 65.78 22.56 22.68 65.52 3 0 15.26 -999 ? OXT ACT B 503 >GLU^B 188 25.71 18.02 64.93 26.53 16.28 64.02 26.12 17.15 64.47 2 0 20.87 -999 ? OXT ACT B 503 >VAL^B 189 29.04 22.40 67.55 28.88 24.13 68.89 28.96 23.27 68.22 3 0 12.88 -999 ? CH3 ACT B 503 >ILE.B 190 32.88 20.09 65.56 32.39 19.56 65.15 32.64 19.82 65.36 3 0 17.59 -999 ? CH3 ACT B 503 >ASP.B 191 33.86 20.32 71.49 32.01 21.21 72.00 32.94 20.76 71.75 2 0 14.09 -999 ? CH3 ACT B 503 >ASN.B 192 38.01 19.31 67.66 39.64 17.95 67.64 38.82 18.63 67.65 2 0 20.81 -999 ? CH3 ACT B 503 >GLY.B 193 41.36 20.67 70.25 40.88 19.89 70.59 41.12 20.28 70.42 1 0 19.03 -999 ? CH3 ACT B 503 >SER.B 194 40.93 17.42 72.13 42.24 18.37 73.95 41.58 17.89 73.04 2 0 21.05 -999 ? CH3 ACT B 503 >MET.C 201 1.65 43.24 54.09 2.39 46.29 51.31 2.02 44.77 52.70 2 0 24.16 -999 ? OXT ACT B 501 >ILE^C 202 5.76 42.46 56.68 6.47 41.43 57.48 6.12 41.94 57.08 3 0 17.55 -999 ? OXT ACT B 501 >LYS^C 203 5.84 47.04 57.17 3.62 51.42 56.02 4.73 49.23 56.59 2 0 23.01 -999 ? OXT ACT B 501 >VAL^C 204 9.40 47.58 58.42 10.83 45.95 58.54 10.12 46.76 58.48 3 0 14.71 -999 ? OXT ACT B 501 >THR^C 205 10.62 51.03 59.40 9.35 52.76 59.60 9.99 51.90 59.50 2 0 18.38 -999 ? OXT ACT B 501 >VAL^C 206 14.32 51.49 60.17 15.68 49.83 59.79 15.00 50.66 59.98 3 0 13.14 -999 ? OXT ACT B 501 >THR.C 207 15.71 54.84 61.37 14.08 55.65 62.55 14.89 55.24 61.96 2 0 17.40 -999 ? OXT ACT B 501 >ASN.C 208 19.53 57.30 63.10 20.15 57.74 61.13 19.84 57.52 62.12 2 0 17.67 -999 ? OXT ACT B 501 >SER.C 209 16.85 55.78 66.50 16.53 58.18 66.35 16.69 56.98 66.43 2 0 18.93 -999 ? OXT ACT B 501 >PHE^C 210 12.37 53.70 65.87 10.52 54.93 64.16 11.45 54.32 65.01 3 0 17.75 -999 ? OXT ACT B 501 >PHE^C 211 14.27 47.67 64.10 14.64 45.15 65.26 14.45 46.41 64.68 3 0 10.00 -999 ? OXT ACT B 501 >GLU^C 212 7.26 50.05 64.35 6.18 51.88 64.27 6.72 50.97 64.31 2 0 19.85 -999 ? OXT ACT B 501 >VAL^C 213 7.68 45.98 62.43 8.82 44.15 61.97 8.25 45.07 62.20 3 0 14.92 -999 ? OXT ACT B 501 >THR^C 214 3.93 45.88 61.92 3.62 48.03 61.92 3.78 46.95 61.92 2 0 20.30 -999 ? OXT ACT B 501 >GLY.C 215 1.46 43.89 59.82 1.94 43.51 60.28 1.70 43.70 60.05 1 0 21.51 -999 ? OXT ACT B 501 >HIS.C 216 0.21 39.74 60.54 -0.03 40.23 62.56 0.09 39.98 61.55 3 0 22.35 -999 ? OXT ACT B 501 >ALA.C 217 2.07 38.79 54.98 3.50 38.61 54.49 2.79 38.70 54.74 2 0 21.00 -999 ? OXT ACT B 501 >PRO.C 218 -0.78 37.84 51.83 0.24 36.75 53.48 -0.27 37.29 52.65 3 0 25.27 -999 ? O ACT B 501 >ASP~C 219 4.12 34.40 52.04 5.32 32.77 51.47 4.72 33.58 51.75 2 0 21.69 -999 ? O ACT B 501 >LYS~C 220 3.34 32.25 56.29 1.03 34.27 58.54 2.19 33.26 57.42 2 0 22.39 -999 ? O ACT B 501 >THR~C 221 6.98 31.44 55.52 7.06 30.41 53.60 7.02 30.92 54.56 2 0 19.93 -999 ? O ACT B 501 >LEU~C 222 7.18 35.99 53.78 8.17 37.83 53.11 7.67 36.91 53.45 3 0 18.00 -999 ? O ACT B 501 >CYH~C 223 5.90 35.99 58.03 3.54 37.06 59.08 4.72 36.53 58.55 2 0 19.52 -999 ? O ACT B 501 >ALA~C 224 7.82 33.45 60.16 7.73 31.94 60.02 7.77 32.70 60.09 2 0 16.40 -999 ? O ACT B 501 >SER~C 225 11.20 34.42 58.64 11.45 33.09 56.64 11.33 33.75 57.64 2 0 13.98 -999 ? O ACT B 501 >VAL~C 226 10.81 38.14 59.21 10.04 39.79 57.97 10.42 38.96 58.59 3 0 13.00 -999 ? OXT ACT B 501 >SER~C 227 9.56 37.83 62.78 8.06 35.89 62.88 8.81 36.86 62.83 2 0 14.63 -999 ? O ACT B 501 >LEU~C 228 12.70 34.14 62.94 14.03 32.67 63.80 13.36 33.41 63.37 3 0 10.28 -999 ? O ACT B 501 >LEU~C 229 15.31 38.11 60.65 17.07 38.95 59.70 16.19 38.53 60.18 3 0 7.19 -999 ? O ACT B 501 >THR~C 230 13.64 41.02 63.52 11.78 41.43 62.42 12.71 41.22 62.97 2 0 10.68 -999 ? OXT ACT B 501 >GLN~C 231 10.60 38.92 67.21 9.26 37.50 68.07 9.93 38.21 67.64 2 0 13.83 -999 ? CH3 ACT B 501 >HIS~C 232 18.38 36.51 66.16 20.31 35.75 66.45 19.34 36.13 66.31 3 0 -4.63 -999 ? O ACT B 501s >VAL~C 233 18.12 41.42 66.17 18.57 42.62 64.39 18.35 42.02 65.28 3 0 4.65 -999 ? OXT ACT B 501 >ALA~C 234 15.87 43.09 68.75 14.35 42.99 68.82 15.11 43.04 68.78 2 0 9.67 -999 ? CH3 ACT B 501 >ASN~C 235 16.57 39.01 71.29 14.49 38.65 71.56 15.53 38.83 71.42 2 0 10.19 -999 ? CH3 ACT B 501 >PHE~C 236 22.80 40.74 69.16 25.60 41.10 69.25 24.20 40.92 69.21 3 0 4.15 -999 ? CH3 ACT B 501 >LEU~C 237 19.72 45.55 70.10 20.38 46.40 68.23 20.05 45.98 69.16 3 0 7.95 -999 ? CH3 ACT B 501 >LYS~C 238 18.54 44.27 74.17 13.21 43.88 77.33 15.87 44.07 75.75 2 0 15.74 -999 ? CH3 ACT B 501 >ALA~C 239 20.99 41.57 75.38 21.48 40.41 74.51 21.23 40.99 74.94 2 0 7.22 -999 ? O ACT B 503 >GLU~C 240 24.63 44.38 73.01 26.25 44.09 71.68 25.44 44.23 72.34 2 0 7.74 -999 ? O ACT B 503 >LYS.C 241 21.75 46.86 76.76 24.18 45.69 82.53 22.97 46.28 79.65 2 0 12.89 -999 ? O ACT B 503 >LYS.C 242 21.64 48.69 73.43 27.01 49.70 73.16 24.33 49.20 73.29 2 0 12.92 -999 ? O ACT B 503 >ALA^C 243 17.85 48.77 73.07 17.58 48.07 71.72 17.72 48.42 72.39 2 0 11.79 -999 ? CH3 ACT B 501 >LYS^C 244 14.52 48.64 74.81 14.66 53.48 78.46 14.59 51.06 76.64 2 0 20.71 -999 ? CH3 ACT B 501 >ILE^C 245 11.94 45.10 73.02 12.64 44.82 72.63 12.29 44.96 72.82 3 0 13.86 -999 ? CH3 ACT B 501 >LYS^C 246 7.95 47.26 72.90 8.12 53.54 71.64 8.03 50.40 72.27 2 0 20.99 -999 ? OXT ACT B 501 >LYS^C 247 6.31 43.98 71.84 6.90 38.76 70.39 6.61 41.37 71.11 2 0 16.55 -999 ? CH3 ACT B 501 >GLU^C 248 0.57 44.95 71.75 -0.09 46.96 71.85 0.24 45.96 71.80 2 0 24.80 -999 ? OXT ACT B 501 >SER.C 249 0.41 41.19 68.94 -0.98 42.98 68.09 -0.28 42.09 68.51 2 0 23.90 -999 ? OXT ACT B 501 >GLY.C 250 1.48 42.38 65.49 1.55 42.95 66.11 1.52 42.67 65.80 1 0 21.05 -999 ? OXT ACT B 501 >TYR^C 251 3.54 47.61 67.57 4.70 50.17 67.76 4.12 48.89 67.66 3 0 20.53 -999 ? OXT ACT B 501 >LEU^C 252 8.15 44.29 66.79 10.03 43.45 67.45 9.09 43.87 67.12 3 0 14.16 -999 ? OXT ACT B 501 >LYS^C 253 9.28 48.69 68.12 8.26 54.93 68.40 8.77 51.81 68.26 2 0 20.82 -999 ? OXT ACT B 501 >VAL^C 254 12.99 48.56 69.00 14.19 46.80 68.58 13.59 47.68 68.79 3 0 12.54 -999 ? OXT ACT B 501 >LYS^C 255 14.45 51.74 70.48 10.52 55.44 72.58 12.49 53.59 71.53 2 0 21.16 -999 ? OXT ACT B 501 >PHE^C 256 18.41 51.74 67.58 17.35 50.50 65.29 17.88 51.12 66.44 3 0 11.98 -999 ? OXT ACT B 501 >GLU.C 257 18.68 52.71 74.63 18.23 52.23 76.64 18.46 52.47 75.63 2 0 17.50 -999 ? CH3 ACT B 501 >GLU.C 258 24.38 54.65 75.14 24.66 54.00 77.13 24.52 54.33 76.14 2 0 17.75 -999 ? O ACT B 503 >LEU.C 259 24.03 52.14 68.18 22.16 51.12 67.90 23.09 51.63 68.04 3 0 12.13 -999 ? OXT ACT B 501 >GLU~C 260 28.90 51.13 71.11 30.14 50.43 72.67 29.52 50.78 71.89 2 0 13.88 -999 ? O ACT B 503 >ASN~C 261 31.94 49.52 65.83 32.77 48.75 64.03 32.36 49.13 64.93 2 0 13.38 -999 ? OXT ACT B 501 >CSS~C 262 29.08 46.32 66.33 28.49 43.90 67.56 28.78 45.11 66.94 2 0 7.56 -999 ? CH3 ACT B 501 >GLU~C 263 25.52 48.50 68.70 26.83 47.30 69.83 26.17 47.90 69.27 2 0 9.85 -999 ? CH3 ACT B 501 >VAL~C 264 25.46 49.48 63.58 26.00 51.56 63.14 25.73 50.52 63.36 3 0 10.70 -999 ? OXT ACT B 501 >LYS~C 265 26.86 46.73 61.35 32.92 46.28 62.13 29.89 46.51 61.74 2 0 12.20 -999 ? OXT ACT B 501 >VAL~C 266 24.24 44.36 62.75 23.94 43.25 64.62 24.09 43.81 63.69 3 0 -3.85 -999 ? OXT ACT B 501s >LEU~C 267 21.20 48.15 62.50 19.98 48.65 64.23 20.59 48.40 63.37 3 0 8.22 -999 ? OXT ACT B 501 >ALA~C 268 22.82 47.41 58.44 24.20 47.97 58.16 23.51 47.69 58.30 2 0 9.51 -999 ? OXT ACT B 501 >ALA~C 269 22.90 43.66 57.81 23.74 42.62 58.55 23.32 43.14 58.18 2 0 5.68 -999 ? OXT ACT B 501 >MET~C 270 19.28 43.26 58.95 16.42 44.03 62.02 17.85 43.65 60.48 2 0 7.13 -999 ? OXT ACT B 501 >VAL~C 271 18.32 45.99 56.48 18.36 48.19 56.33 18.34 47.09 56.40 3 0 10.61 -999 ? OXT ACT B 501 >ARG~C 272 23.96 43.49 52.55 25.27 44.32 55.19 24.61 43.91 53.87 2 0 9.72 -999 ? OXT ACT B 501 >SER~C 273 18.55 40.90 54.51 19.86 39.35 55.87 19.21 40.13 55.19 2 0 8.16 -999 ? OXT ACT B 501 >LEU~C 274 14.57 43.47 55.61 13.84 42.90 57.55 14.20 43.18 56.58 3 0 11.10 -999 ? OXT ACT B 501 >LYS~C 275 15.39 44.43 51.31 14.11 49.30 51.40 14.75 46.86 51.36 2 0 17.19 -999 ? OXT ACT B 501 >GLU~C 276 18.96 40.53 50.09 20.23 38.91 50.61 19.59 39.72 50.35 2 0 13.18 -999 ? O ACT B 501 >LEU~C 277 12.67 39.51 52.07 13.17 37.77 53.24 12.92 38.64 52.65 3 0 14.53 -999 ? OXT ACT B 501 >GLU~C 278 10.77 45.50 49.57 11.28 47.43 50.30 11.03 46.47 49.93 2 0 18.67 -999 ? OXT ACT B 501 >GLN~C 279 14.95 43.29 45.97 16.91 43.08 45.18 15.93 43.18 45.57 2 0 19.37 -999 ? OXT ACT B 501 >LYS~C 280 11.26 38.70 46.04 16.50 36.18 48.41 13.88 37.44 47.23 2 0 16.42 -999 ? O ACT B 501 >PHE~C 281 8.34 37.42 49.01 9.57 34.90 48.91 8.95 36.16 48.96 3 0 20.02 -999 ? O ACT B 501 >PRO.C 282 7.34 42.39 44.54 7.45 42.48 46.77 7.40 42.43 45.65 3 0 23.43 -999 ? OXT ACT B 501 >SER.C 283 3.55 42.83 47.57 2.47 40.80 46.84 3.01 41.82 47.20 2 0 25.98 -999 ? OXT ACT B 501 >GLN.C 284 3.41 39.06 50.03 3.47 36.96 50.35 3.44 38.01 50.19 2 0 23.21 -999 ? O ACT B 501 >ILE^C 285 7.85 42.44 53.29 9.18 42.14 53.65 8.52 42.29 53.47 3 0 17.24 -999 ? OXT ACT B 501 >ARG^C 286 6.05 50.35 51.75 3.30 49.64 52.91 4.67 50.00 52.33 2 0 23.71 -999 ? OXT ACT B 501 >VAL^C 287 11.10 48.16 54.11 12.71 46.76 54.54 11.90 47.46 54.33 3 0 15.65 -999 ? OXT ACT B 501 >GLU^C 288 9.15 52.54 54.08 7.45 53.65 54.64 8.30 53.10 54.36 2 0 21.87 -999 ? OXT ACT B 501 >VAL^C 289 14.92 53.17 55.83 16.78 52.10 55.62 15.85 52.63 55.73 3 0 15.94 -999 ? OXT ACT B 501 >ILE.C 290 13.24 57.02 58.26 12.42 57.03 58.11 12.83 57.02 58.18 3 0 19.92 -999 ? OXT ACT B 501 >ASP.C 291 17.80 58.85 58.81 18.98 60.58 58.74 18.39 59.71 58.77 2 0 21.04 -999 ? OXT ACT B 501 >MET.D 301 12.11 40.38 22.33 13.10 43.28 19.45 12.60 41.83 20.89 2 0 23.95 -999 ? O ACT A 500 >ILE^D 302 16.16 39.38 24.91 16.84 38.36 25.65 16.50 38.87 25.28 3 0 17.45 -999 ? O ACT A 500 >LYS^D 303 16.50 43.97 25.25 14.76 48.27 24.43 15.63 46.12 24.84 2 0 22.18 -999 ? O ACT A 500 >VAL^D 304 20.00 44.48 26.63 21.43 42.83 26.83 20.71 43.65 26.73 3 0 14.39 -999 ? O ACT A 500 >THR^D 305 21.22 47.95 27.48 19.87 49.63 27.67 20.55 48.79 27.57 2 0 18.13 -999 ? O ACT A 500 >VAL^D 306 24.85 48.35 28.41 26.20 46.65 28.13 25.52 47.50 28.27 3 0 12.91 -999 ? O ACT A 500 >THR.D 307 26.35 51.64 29.64 24.66 52.44 30.70 25.50 52.04 30.17 2 0 17.01 -999 ? O ACT A 500 >ASN.D 308 30.05 54.14 31.55 30.62 54.66 29.58 30.33 54.40 30.57 2 0 17.61 -999 ? O ACT A 500 >SER.D 309 27.27 52.67 34.87 27.03 55.08 34.78 27.15 53.88 34.83 2 0 18.65 -999 ? O ACT A 500 >PHE^D 310 22.91 50.66 34.28 21.32 52.06 32.44 22.12 51.36 33.36 3 0 17.36 -999 ? O ACT A 500 >PHE^D 311 24.66 44.51 32.45 24.95 42.05 33.75 24.81 43.28 33.10 3 0 9.60 -999 ? O ACT A 500 >GLU^D 312 17.74 47.09 32.40 16.63 48.91 32.30 17.18 48.00 32.35 2 0 19.49 -999 ? O ACT A 500 >VAL^D 313 18.18 42.94 30.51 19.33 41.10 30.30 18.76 42.02 30.40 3 0 14.50 -999 ? O ACT A 500 >THR^D 314 14.42 42.96 29.82 14.16 45.10 29.88 14.29 44.03 29.85 2 0 19.92 -999 ? O ACT A 500 >GLY.D 315 11.82 40.99 27.89 12.35 40.63 28.34 12.09 40.81 28.11 1 0 21.33 -999 ? O ACT A 500 >HIS.D 316 10.75 36.65 28.77 10.77 36.94 30.85 10.76 36.80 29.81 3 0 21.74 -999 ? O ACT A 500 >ALA.D 317 12.42 35.75 23.27 13.85 35.55 22.81 13.14 35.65 23.04 2 0 20.92 -999 ? O ACT A 500 >PRO.D 318 9.66 34.81 20.09 10.58 33.70 21.78 10.12 34.26 20.93 3 0 25.21 -999 ? O ACT A 500 >ASP~D 319 14.47 31.26 20.65 15.73 29.63 20.25 15.10 30.44 20.45 2 0 21.57 -999 ? OXT ACT A 500 >LYS~D 320 13.48 29.25 24.92 10.82 31.49 26.81 12.15 30.37 25.86 2 0 22.85 -999 ? OXT ACT A 500 >THR~D 321 17.13 28.25 24.35 17.22 27.09 22.52 17.17 27.67 23.43 2 0 20.03 -999 ? OXT ACT A 500 >LEU~D 322 17.55 32.63 22.22 18.42 34.54 21.61 17.98 33.59 21.92 3 0 18.13 -999 ? OXT ACT A 500 >CYH~D 323 16.17 32.96 26.37 13.95 34.21 27.45 15.06 33.58 26.91 2 0 19.31 -999 ? O ACT A 500 >ALA~D 324 17.76 30.48 28.80 17.55 28.98 28.81 17.66 29.73 28.81 2 0 16.70 -999 ? OXT ACT A 500 >SER~D 325 21.23 31.12 27.32 22.64 30.12 25.62 21.93 30.62 26.47 2 0 13.11 -999 ? OXT ACT A 500 >VAL~D 326 21.10 34.90 27.71 20.44 36.55 26.39 20.77 35.73 27.05 3 0 12.86 -999 ? O ACT A 500 >SER~D 327 19.68 34.70 31.23 18.19 32.76 31.20 18.94 33.73 31.22 2 0 14.71 -999 ? OXT ACT A 500 >LEU~D 328 22.84 31.03 31.59 24.15 29.62 32.59 23.50 30.33 32.09 3 0 10.34 -999 ? OXT ACT A 500 >LEU~D 329 25.48 34.91 29.23 27.33 35.69 28.39 26.41 35.30 28.81 3 0 7.24 -999 ? OXT ACT A 500 >THR~D 330 23.96 37.87 32.05 22.22 38.41 30.91 23.09 38.14 31.48 2 0 10.28 -999 ? O ACT A 500 >GLN~D 331 20.75 35.93 36.06 19.43 34.23 36.01 20.09 35.08 36.03 2 0 13.73 -999 ? OXT ACT A 500 >HIS~D 332 28.51 33.43 34.72 30.44 32.69 35.07 29.48 33.06 34.89 3 0 -4.51 -999 ? OXT ACT A 500s >VAL~D 333 28.45 38.22 34.83 29.00 39.26 32.98 28.73 38.74 33.90 3 0 -4.13 -999 ? O ACT A 500s >ALA~D 334 26.15 39.99 37.30 24.63 39.93 37.29 25.39 39.96 37.30 2 0 9.46 -999 ? O ACT A 500 >ASN~D 335 26.52 36.08 40.12 24.40 35.87 40.07 25.46 35.98 40.10 2 0 10.60 -999 ? CH3 ACT A 500 >PHE~D 336 32.82 37.58 37.74 35.62 37.93 37.70 34.22 37.75 37.72 3 0 -3.80 -999 ? CH3 ACT A 500s >LEU~D 337 29.94 42.44 38.73 30.73 43.02 36.81 30.33 42.73 37.77 3 0 7.83 -999 ? O ACT A 500 >LYS~D 338 28.60 41.15 42.85 23.70 42.08 45.13 26.15 41.61 43.99 2 0 15.59 -999 ? CH3 ACT A 500 >ALA~D 339 30.88 38.39 44.21 31.29 37.12 43.44 31.08 37.76 43.83 2 0 7.58 -999 ? O ACT A 502 >GLU~D 340 34.43 41.13 41.67 36.05 41.26 40.30 35.24 41.20 40.98 2 0 7.87 -999 ? O ACT A 502 >LYS.D 341 31.90 43.76 45.54 34.41 42.49 51.26 33.15 43.13 48.40 2 0 12.59 -999 ? O ACT A 502 >LYS.D 342 31.88 45.47 42.14 37.29 46.53 41.81 34.58 46.00 41.98 2 0 12.53 -999 ? O ACT A 502 >ALA^D 343 28.12 45.73 41.66 27.90 45.09 40.28 28.01 45.41 40.97 2 0 11.87 -999 ? O ACT A 500 >LYS^D 344 24.68 45.82 43.24 24.65 50.82 46.57 24.66 48.32 44.90 2 0 20.09 -999 ? OXT ACT B 501 >ILE^D 345 22.15 42.30 41.36 22.84 42.09 40.93 22.50 42.19 41.15 3 0 14.00 -999 ? O ACT A 500 >LYS^D 346 18.15 44.29 41.02 18.06 50.59 40.39 18.10 47.44 40.71 2 0 21.02 -999 ? O ACT A 500 >LYS^D 347 16.56 40.95 40.13 16.69 35.84 38.87 16.62 38.40 39.50 2 0 16.98 -999 ? O ACT A 500 >GLU^D 348 10.75 42.11 39.72 10.09 44.12 39.91 10.42 43.12 39.81 2 0 24.42 -999 ? O ACT A 500 >SER.D 349 10.69 38.30 37.21 9.23 40.00 36.28 9.96 39.15 36.75 2 0 23.57 -999 ? O ACT A 500 >GLY.D 350 11.84 39.17 33.70 11.86 39.78 34.29 11.85 39.47 33.99 1 0 20.62 -999 ? O ACT A 500 >TYR^D 351 13.98 44.41 35.52 15.26 46.87 35.90 14.61 45.64 35.71 3 0 19.83 -999 ? O ACT A 500 >LEU^D 352 18.71 41.26 35.06 20.36 40.37 36.14 19.53 40.82 35.60 3 0 13.63 -999 ? O ACT A 500 >LYS^D 353 19.75 45.63 36.24 18.64 51.84 36.18 19.19 48.74 36.21 2 0 20.28 -999 ? O ACT A 500 >VAL^D 354 23.39 45.55 37.40 24.62 43.79 37.00 24.00 44.67 37.20 3 0 12.06 -999 ? O ACT A 500 >LYS^D 355 24.89 48.73 38.89 21.01 52.03 41.55 22.95 50.38 40.22 2 0 20.65 -999 ? O ACT A 500 >PHE^D 356 28.89 48.52 36.16 27.82 47.26 33.88 28.35 47.89 35.02 3 0 11.55 -999 ? O ACT A 500 >GLU.D 357 28.85 50.10 43.07 28.07 49.54 44.95 28.46 49.82 44.01 2 0 17.80 -999 ? CH3 ACT A 500 >GLU.D 358 34.42 50.99 43.88 34.55 50.05 45.76 34.49 50.52 44.82 2 0 16.67 -999 ? O ACT A 502 >LEU.D 359 34.43 48.85 36.83 32.57 47.78 36.50 33.50 48.32 36.67 3 0 11.80 -999 ? O ACT A 500 >GLU~D 360 39.82 47.77 39.78 41.09 46.71 41.11 40.46 47.24 40.45 2 0 13.07 -999 ? O ACT A 502 >ASN~D 361 42.23 46.33 34.20 42.88 45.30 32.44 42.55 45.82 33.32 2 0 13.20 -999 ? O ACT A 500 >CSS~D 362 39.35 42.99 34.99 38.81 40.53 36.16 39.08 41.76 35.58 2 0 7.20 -999 ? CH3 ACT A 500 >GLU~D 363 35.88 45.32 37.26 36.95 44.08 38.61 36.42 44.70 37.94 2 0 9.65 -999 ? CH3 ACT A 500 >VAL~D 364 35.79 46.19 32.13 36.31 48.25 31.67 36.05 47.22 31.90 3 0 10.55 -999 ? O ACT A 500 >LYS~D 365 37.17 43.40 29.95 43.30 42.90 30.27 40.24 43.15 30.11 2 0 12.47 -999 ? O ACT A 500 >VAL~D 366 34.50 41.02 31.25 34.10 39.94 33.11 34.30 40.48 32.18 3 0 -3.69 -999 ? O ACT A 500s >LEU~D 367 31.61 44.90 31.00 30.77 45.29 32.96 31.19 45.09 31.98 3 0 7.83 -999 ? O ACT A 500 >ALA~D 368 33.24 44.02 26.95 34.63 44.58 26.64 33.94 44.30 26.80 2 0 9.54 -999 ? O ACT A 500 >ALA~D 369 33.32 40.27 26.37 34.17 39.26 27.12 33.74 39.76 26.74 2 0 5.94 -999 ? O ACT A 500 >MET~D 370 29.70 40.08 27.49 26.64 40.87 30.36 28.17 40.47 28.93 2 0 7.00 -999 ? O ACT A 500 >VAL~D 371 28.72 42.66 24.85 28.72 44.85 24.66 28.72 43.75 24.76 3 0 10.62 -999 ? O ACT A 500 >ARG~D 372 34.44 39.79 21.57 35.96 41.52 23.60 35.20 40.66 22.58 2 0 10.41 -999 ? O ACT A 500 >SER~D 373 29.01 37.53 23.11 28.73 35.53 24.49 28.87 36.53 23.80 2 0 8.88 -999 ? OXT ACT A 500 >LEU~D 374 24.94 40.02 24.00 24.26 39.35 25.95 24.60 39.69 24.98 3 0 10.99 -999 ? O ACT A 500 >LYS~D 375 26.07 40.87 19.67 25.89 45.90 19.94 25.98 43.38 19.81 2 0 16.45 -999 ? O ACT A 500 >GLU~D 376 29.44 37.01 18.63 30.78 35.49 19.33 30.11 36.25 18.98 2 0 13.25 -999 ? OXT ACT A 500 >LEU~D 377 23.12 36.18 20.60 23.38 34.37 21.78 23.25 35.27 21.19 3 0 14.61 -999 ? O ACT A 500 >GLU~D 378 21.58 42.12 17.69 22.15 44.07 18.26 21.87 43.09 17.98 2 0 18.70 -999 ? O ACT A 500 >GLN~D 379 25.78 39.96 14.79 27.88 39.67 14.57 26.83 39.81 14.68 2 0 18.55 -999 ? O ACT A 500 >LYS~D 380 21.94 35.42 14.68 26.84 31.61 16.26 24.39 33.51 15.47 2 0 17.55 -999 ? OXT ACT A 500 >PHE~D 381 18.76 34.25 17.59 19.64 31.60 17.72 19.20 32.92 17.65 3 0 20.12 -999 ? OXT ACT A 500 >PRO.D 382 18.21 39.15 12.95 18.22 39.28 15.17 18.21 39.22 14.06 3 0 23.25 -999 ? O ACT A 500 >SER.D 383 14.29 39.74 15.77 13.46 37.64 14.93 13.88 38.69 15.35 2 0 25.75 -999 ? O ACT A 500 >GLN.D 384 13.76 35.92 18.47 13.92 33.81 18.67 13.84 34.87 18.57 2 0 23.26 -999 ? O ACT A 500 >ILE^D 385 18.56 39.21 21.47 19.91 38.94 21.83 19.24 39.07 21.65 3 0 17.05 -999 ? O ACT A 500 >ARG^D 386 16.69 47.02 20.14 13.70 46.90 20.81 15.20 46.96 20.47 2 0 23.94 -999 ? O ACT A 500 >VAL^D 387 21.91 44.86 22.16 23.57 43.48 22.50 22.74 44.17 22.33 3 0 15.51 -999 ? O ACT A 500 >GLU^D 388 19.97 49.26 21.71 18.09 50.16 22.06 19.03 49.71 21.88 2 0 21.78 -999 ? O ACT A 500 >VAL^D 389 25.57 49.87 24.05 27.44 48.73 24.02 26.50 49.30 24.04 3 0 15.72 -999 ? O ACT A 500 >ILE.D 390 24.04 54.02 25.96 23.28 53.81 25.71 23.66 53.92 25.84 3 0 19.82 -999 ? O ACT A 500 >ASP.D 391 28.87 56.47 24.36 29.30 54.79 23.16 29.09 55.63 23.76 2 0 19.98 -999 ? O ACT A 500