REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 30-JUN-08 3DMC COMPND NTF2-LIKE PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS ATCC 29413; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 ATCC: 29413; SOURCE 5 GENE: YP_322774.1, AVA_2261; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 2 8 HET MSE A 35 8 HET MSE A 46 8 HET MSE B 1 8 HET MSE B 2 8 HET MSE B 35 8 HET MSE B 46 8 HET ACT A 134 4 HET ACT B 134 4 SITE 1 AC1 5 HIS A 4 TYR A 5 ASP A 95 TYR A 104 SITE 1 AC2 5 HIS B 4 TYR B 5 ASP B 95 TYR B 104 >GLY.A 0 35.16 7.61 0.26 34.64 7.43 0.87 34.90 7.52 0.56 1 0 23.91 -999 ? CH3 ACT B 134 >MET?A 1 36.56 4.35 1.53 38.43 0.91 0.08 37.49 2.63 0.81 2 0 27.20 -999 ? CH3 ACT B 134 >MET?A 2 39.25 6.08 3.62 43.47 6.88 3.42 41.36 6.48 3.52 2 0 32.10 -999 ? CH3 ACT A 134 >THR.A 3 39.15 8.12 6.79 37.84 7.92 8.51 38.50 8.02 7.65 2 0 25.34 -999 ? CH3 ACT A 134 >HIS.A 4 43.87 10.57 9.16 45.61 11.32 10.07 44.74 10.94 9.62 3 0 -31.85 -999 ? CH3 ACT A 134s >TYR.A 5 43.71 12.03 13.49 46.32 12.88 12.95 45.01 12.46 13.22 3 0 -31.99 -999 ? CH3 ACT A 134s >SER.A 6 41.59 14.69 10.23 42.94 14.02 8.31 42.27 14.35 9.27 2 0 30.38 -999 ? CH3 ACT A 134 >ASP~A 7 37.70 12.40 8.53 36.14 12.23 7.15 36.92 12.32 7.84 2 0 23.80 -999 ? CH3 ACT A 134 >ASN~A 8 36.73 18.38 9.71 35.57 19.92 10.59 36.15 19.15 10.15 2 0 24.32 -999 ? CH3 ACT A 134 >THR~A 9 33.26 16.17 8.09 32.71 16.27 5.99 32.99 16.22 7.04 2 0 21.47 -999 ? CH3 ACT A 134 >LEU~A 10 33.59 11.61 9.79 32.95 9.70 9.01 33.27 10.65 9.40 3 0 20.50 -999 ? CH3 ACT A 134 >LYS~A 11 33.70 14.32 13.26 36.02 17.43 17.06 34.86 15.88 15.16 2 0 24.23 -999 ? CH3 ACT A 134 >VAL~A 12 31.32 17.27 13.04 31.49 19.34 12.36 31.40 18.30 12.70 3 0 19.75 -999 ? CH3 ACT A 134 >ALA~A 13 28.44 15.19 11.57 28.44 14.37 10.24 28.44 14.78 10.91 2 0 15.96 -999 ? CH3 ACT A 134 >HIS~A 14 30.04 10.42 13.88 29.99 8.58 12.87 30.01 9.50 13.37 3 0 17.04 -999 ? CH3 ACT A 134 >GLN~A 15 29.19 17.38 18.38 29.40 16.20 20.16 29.30 16.79 19.27 2 0 18.66 -999 ? CH3 ACT A 134 >GLY~A 16 25.51 16.68 15.22 25.71 15.94 15.51 25.61 16.31 15.36 1 0 13.90 -999 ? CH3 ACT A 134 >PHE~A 17 23.39 11.02 14.17 21.27 9.32 13.60 22.33 10.17 13.89 3 0 9.37 -999 ? CH3 ACT A 134 >GLU~A 18 26.95 12.09 19.56 26.58 10.45 20.84 26.77 11.27 20.20 2 0 15.74 -999 ? CH3 ACT A 134 >PHE~A 19 24.41 18.01 20.14 26.66 18.57 21.69 25.54 18.29 20.91 3 0 16.57 -999 ? CH3 ACT A 134 >PHE~A 20 19.15 14.12 14.90 17.05 13.12 13.34 18.10 13.62 14.12 3 0 5.83 -999 ? CH3 ACT A 134 >THR~A 21 19.72 11.74 19.10 20.90 9.91 19.33 20.31 10.83 19.21 2 0 10.25 -999 ? CH3 ACT A 134 >GLN~A 22 20.14 15.38 24.13 21.73 16.51 24.99 20.94 15.94 24.56 2 0 15.94 -999 ? CH3 ACT A 134 >GLY~A 23 16.75 16.04 20.74 16.75 15.21 20.79 16.75 15.63 20.77 1 0 10.10 -999 ? CH3 ACT A 134 >LEU~A 24 15.13 11.98 18.72 14.77 12.01 16.62 14.95 11.99 17.67 3 0 5.31 -999 ? CH3 ACT A 134 >ALA~A 25 14.91 11.38 23.04 16.16 10.69 23.60 15.53 11.04 23.32 2 0 11.23 -999 ? CH3 ACT A 134 >THR~A 26 14.37 14.46 25.19 16.46 14.87 25.63 15.42 14.66 25.41 2 0 13.82 -999 ? CH3 ACT A 134 >GLY~A 27 12.79 17.21 23.07 13.53 17.29 23.44 13.16 17.25 23.26 1 0 12.00 -999 ? CH3 ACT A 134 >GLU.A 28 15.61 19.30 26.46 14.70 21.14 26.89 15.16 20.22 26.68 2 0 17.43 -999 ? CH3 ACT A 134 >TRP~A 29 13.98 19.53 19.76 15.70 16.98 17.33 14.84 18.25 18.55 3 0 9.42 -999 ? CH3 ACT A 134 >GLN~A 30 19.86 25.98 22.72 18.81 27.05 21.20 19.34 26.52 21.96 2 0 19.00 -999 ? CH3 ACT A 134 >LYS~A 31 22.53 21.87 21.40 25.12 21.84 25.97 23.82 21.85 23.68 2 0 20.89 -999 ? CH3 ACT A 134 >PHE~A 32 20.55 19.39 16.02 20.64 18.71 13.32 20.60 19.05 14.67 3 0 11.19 -999 ? CH3 ACT A 134 >LEU~A 33 19.33 24.92 17.48 17.22 24.79 17.00 18.27 24.85 17.24 3 0 15.46 -999 ? CH3 ACT A 134 >ASP~A 34 24.17 25.65 19.58 23.03 26.79 20.97 23.60 26.22 20.28 2 0 20.39 -999 ? CH3 ACT A 134 >MET?A 35 25.61 23.67 15.66 26.97 19.94 16.64 26.29 21.80 16.15 2 0 16.98 -999 ? CH3 ACT A 134 >LEU^A 36 22.11 24.82 12.59 21.08 22.91 12.84 21.60 23.86 12.71 3 0 15.44 -999 ? CH3 ACT A 134 >THR^A 37 24.88 27.66 10.30 25.68 26.74 8.52 25.28 27.20 9.41 2 0 20.64 -999 ? CH3 ACT A 134 >GLU^A 38 24.16 32.64 11.25 23.00 32.22 12.98 23.58 32.43 12.12 2 0 23.44 -999 ? CH3 ACT A 134 >ASP^A 39 22.90 30.21 5.13 24.67 29.05 5.02 23.78 29.63 5.07 2 0 22.84 -999 ? CH3 ACT A 134 >PHE^A 40 20.14 24.61 9.13 19.21 21.98 9.50 19.68 23.30 9.31 3 0 14.40 -999 ? CH3 ACT A 134 >THR^A 41 18.34 24.70 5.20 19.06 25.00 3.19 18.70 24.85 4.19 2 0 18.02 -999 ? CH3 ACT A 134 >PHE^A 42 14.89 21.94 7.67 12.75 23.35 8.74 13.82 22.64 8.21 3 0 12.32 -999 ? OXT ACT A 134 >TRP^A 43 15.04 20.31 0.01 11.76 18.61 -1.33 13.40 19.46 -0.66 3 0 14.25 -999 ? OXT ACT B 134 >PHE^A 44 10.18 16.78 6.78 8.76 15.01 8.39 9.47 15.90 7.59 3 0 6.38 -999 ? OXT ACT A 134 >PRO.A 45 10.40 13.18 3.72 9.54 15.17 3.18 9.97 14.18 3.45 3 0 8.62 -999 ? OXT ACT A 134 >MET?A 46 5.64 15.94 3.58 3.91 12.20 4.93 4.78 14.07 4.25 2 0 9.75 -999 ? OXT ACT A 134 >GLY.A 47 3.18 18.02 5.46 3.76 18.38 4.98 3.47 18.20 5.22 1 0 12.11 -999 ? OXT ACT A 134 >GLU.A 48 3.89 23.33 8.60 3.75 23.77 10.68 3.82 23.55 9.64 2 0 14.70 -999 ? OXT ACT A 134 >PHE.A 49 7.92 21.75 8.87 7.38 23.30 11.14 7.65 22.52 10.00 3 0 12.05 -999 ? OXT ACT A 134 >HIS.A 50 6.53 19.16 0.69 7.13 18.70 -1.26 6.83 18.93 -0.28 3 0 14.57 -999 ? OXT ACT B 134 >GLY^A 51 10.22 20.76 0.78 10.34 20.77 1.56 10.28 20.77 1.17 1 0 14.42 -999 ? OXT ACT A 134 >LEU^A 52 13.68 24.01 0.13 15.66 24.87 0.17 14.67 24.44 0.15 3 0 17.84 -999 ? OXT ACT A 134 >ASN^A 53 12.53 24.41 5.81 10.72 23.33 5.51 11.62 23.87 5.66 2 0 13.62 -999 ? OXT ACT A 134 >VAL^A 54 15.29 28.09 5.24 15.90 29.34 3.51 15.59 28.71 4.37 3 0 19.52 -999 ? OXT ACT A 134 >GLY~A 55 16.89 29.31 8.45 16.59 28.62 8.48 16.74 28.96 8.47 1 0 19.21 -999 ? CH3 ACT A 134 >LYS~A 56 17.29 28.50 12.14 22.41 28.51 15.17 19.85 28.51 13.66 2 0 20.00 -999 ? CH3 ACT A 134 >ARG~A 58 9.78 27.17 8.97 7.03 26.14 8.06 8.41 26.65 8.51 2 0 15.97 -999 ? OXT ACT A 134 >ALA~A 59 14.44 24.85 12.07 15.95 24.86 12.07 15.19 24.86 12.07 2 0 14.19 -999 ? CH3 ACT A 134 >LYS~A 60 13.42 25.37 15.69 13.26 28.28 21.22 13.34 26.83 18.45 2 0 19.22 -999 ? CH3 ACT A 134 >GLU~A 61 9.19 27.65 13.99 8.36 28.92 12.52 8.78 28.29 13.25 2 0 18.11 -999 ? OXT ACT A 134 >PHE~A 62 11.42 20.47 11.27 11.65 17.82 10.47 11.53 19.14 10.87 3 0 8.11 -999 ? OXT ACT A 134 >PHE~A 63 14.60 20.08 14.87 16.25 19.26 12.77 15.42 19.67 13.82 3 0 9.05 -999 ? CH3 ACT A 134 >THR~A 64 9.74 21.44 18.27 9.42 23.27 19.34 9.58 22.36 18.80 2 0 14.37 -999 ? CH3 ACT A 134 >TYR~A 65 5.70 19.83 13.85 3.74 18.38 12.48 4.72 19.11 13.17 3 0 10.42 -999 ? OXT ACT A 134 >VAL~A 66 8.70 16.78 15.69 10.43 15.93 14.68 9.56 16.35 15.19 3 0 6.68 -999 ? OXT ACT A 134 >SER~A 67 8.90 16.37 19.47 11.28 16.56 19.94 10.09 16.46 19.71 2 0 9.22 -999 ? CH3 ACT A 134 >GLU~A 68 3.88 18.36 18.49 2.57 19.83 17.72 3.22 19.10 18.10 2 0 13.77 -999 ? OXT ACT A 134 >SER~A 69 3.56 14.52 20.00 1.87 15.36 18.49 2.72 14.94 19.25 2 0 12.41 -999 ? OXT ACT A 134 >PHE.A 70 7.21 11.23 19.22 6.55 10.05 16.77 6.88 10.64 17.99 3 0 7.28 -999 ? O ACT A 134 >HIS.A 71 3.14 13.34 25.08 1.48 14.35 24.29 2.31 13.85 24.68 3 0 15.91 -999 ? O ACT A 134 >THR.A 72 8.39 10.43 26.00 7.28 8.85 26.88 7.84 9.64 26.44 2 0 14.97 -999 ? O ACT A 134 >GLY.A 73 10.49 10.94 22.88 9.98 10.36 22.90 10.23 10.65 22.89 1 0 10.39 -999 ? CH3 ACT A 134 >ILE^A 74 11.88 9.46 18.60 11.47 9.59 17.27 11.67 9.53 17.93 3 0 5.45 -999 ? O ACT A 134 >GLN^A 75 14.30 5.39 22.83 15.98 6.37 23.70 15.14 5.88 23.27 2 0 12.18 -999 ? CH3 ACT A 134 >ILE^A 76 18.46 6.28 17.47 19.15 7.01 16.33 18.81 6.64 16.90 3 0 8.29 -999 ? CH3 ACT A 134 >SER^A 77 17.06 1.63 18.02 14.62 1.36 17.91 15.84 1.50 17.96 2 0 10.05 -999 ? O ACT A 134 >SER^A 78 20.05 1.17 15.74 19.11 -0.15 13.92 19.58 0.51 14.83 2 0 12.19 -999 ? O ACT A 134 >LEU^A 79 23.39 4.29 14.29 24.18 5.99 13.15 23.78 5.14 13.72 3 0 12.26 -999 ? CH3 ACT A 134 >ASP^A 80 21.99 0.20 10.14 20.59 -0.43 11.58 21.29 -0.11 10.86 2 0 13.33 -999 ? O ACT A 134 >ARG^A 81 23.88 0.36 5.26 23.01 -2.52 5.93 23.45 -1.08 5.60 2 0 17.75 -999 ? O ACT A 134 >VAL^A 82 27.14 5.94 8.11 27.56 6.98 9.97 27.35 6.46 9.04 3 0 15.47 -999 ? CH3 ACT A 134 >THR^A 83 28.55 7.09 4.80 27.08 6.14 3.47 27.82 6.61 4.13 2 0 17.54 -999 ? CH3 ACT A 134 >SER^A 84 30.40 10.24 3.82 32.46 10.17 5.21 31.43 10.20 4.51 2 0 20.86 -999 ? CH3 ACT A 134 >ASN.A 85 31.62 12.53 -0.05 30.06 14.00 -0.09 30.84 13.27 -0.07 2 0 20.84 -999 ? CH3 ACT B 134 >GLU.A 86 35.97 15.66 -0.32 36.99 16.96 -1.64 36.48 16.31 -0.98 2 0 27.53 -999 ? CH3 ACT B 134 >THR.A 87 31.21 17.48 2.82 31.09 18.74 1.05 31.15 18.10 1.94 2 0 22.88 -999 ? CH3 ACT A 134 >THR^A 88 28.18 15.22 3.40 26.60 15.27 1.86 27.39 15.24 2.63 2 0 17.94 -999 ? CH3 ACT A 134 >VAL^A 89 27.38 12.47 5.89 28.64 12.25 7.64 28.01 12.36 6.76 3 0 16.19 -999 ? CH3 ACT A 134 >VAL^A 90 24.36 10.18 5.78 23.20 9.70 3.91 23.78 9.94 4.84 3 0 13.41 -999 ? CH3 ACT A 134 >PHE^A 91 24.03 9.83 10.49 26.27 11.25 11.31 25.15 10.54 10.90 3 0 12.26 -999 ? CH3 ACT A 134 >GLU^A 92 21.29 4.79 5.54 21.77 3.26 4.19 21.53 4.03 4.87 2 0 14.49 -999 ? CH3 ACT A 134 >PHE^A 93 18.45 6.69 12.19 16.89 8.99 12.05 17.67 7.84 12.12 3 0 5.64 -999 ? CH3 ACT A 134 >ARG^A 94 16.69 -1.11 11.91 15.79 -2.18 14.67 16.24 -1.64 13.29 2 0 12.39 -999 ? O ACT A 134 >ASP^A 95 13.92 6.03 15.16 12.65 6.91 13.72 13.29 6.47 14.44 2 0 -2.87 -999 ? O ACT A 134s >GLU^A 96 11.55 2.34 19.02 11.24 0.31 19.55 11.40 1.33 19.29 2 0 11.35 -999 ? O ACT A 134 >GLY^A 97 8.55 6.05 19.94 8.09 5.69 19.35 8.32 5.87 19.65 1 0 8.59 -999 ? O ACT A 134 >LEU^A 98 4.48 6.40 22.53 4.12 4.40 23.33 4.30 5.40 22.93 3 0 13.20 -999 ? O ACT A 134 >PHE^A 99 2.22 9.93 16.75 0.74 11.86 15.39 1.48 10.89 16.07 3 0 10.70 -999 ? OXT ACT A 134 >LEU.A 100 -0.85 10.80 20.55 -0.94 12.90 20.09 -0.90 11.85 20.32 3 0 14.83 -999 ? O ACT A 134 >GLY.A 101 0.54 6.67 22.89 0.66 6.74 22.10 0.60 6.70 22.50 1 0 15.27 -999 ? O ACT A 134 >LYS^A 102 0.63 4.90 19.56 -4.81 6.46 20.35 -2.09 5.68 19.95 2 0 18.24 -999 ? O ACT A 134 >PRO^A 103 2.14 1.00 18.47 2.97 3.09 18.58 2.56 2.05 18.53 3 0 12.90 -999 ? O ACT A 134 >TYR^A 104 6.73 6.71 14.57 8.42 7.72 12.53 7.58 7.22 13.55 3 0 -4.47 -999 ? O ACT A 134s >LYS^A 105 8.54 2.73 14.15 9.40 -2.89 16.14 8.97 -0.08 15.15 2 0 12.80 -999 ? O ACT A 134 >ASN^A 106 10.24 5.16 10.78 9.42 5.53 8.84 9.83 5.34 9.81 2 0 5.57 -999 ? O ACT A 134 >ARG^A 107 14.42 -0.01 7.43 16.47 -2.30 7.52 15.44 -1.16 7.47 2 0 13.51 -999 ? O ACT A 134 >VAL^A 108 15.18 6.85 8.22 14.31 8.41 9.52 14.74 7.63 8.87 3 0 5.16 -999 ? O ACT A 134 >ALA^A 109 18.06 8.37 6.41 18.44 7.98 4.99 18.25 8.17 5.70 2 0 9.97 -999 ? CH3 ACT A 134 >VAL^A 110 19.31 11.75 7.52 18.94 12.80 9.43 19.13 12.27 8.47 3 0 7.57 -999 ? CH3 ACT A 134 >SER^A 111 21.88 13.56 5.40 22.76 13.90 3.16 22.32 13.73 4.28 2 0 14.00 -999 ? CH3 ACT A 134 >PHE^A 112 23.79 16.00 9.29 22.27 15.23 11.49 23.03 15.61 10.39 3 0 11.25 -999 ? CH3 ACT A 134 >ASP^A 113 26.00 19.90 3.85 25.60 19.04 1.99 25.80 19.47 2.92 2 0 18.42 -999 ? CH3 ACT A 134 >VAL^A 114 29.19 20.15 7.05 30.30 18.96 8.53 29.75 19.55 7.79 3 0 19.42 -999 ? CH3 ACT A 134 >ARG^A 115 29.95 27.15 5.66 27.05 27.70 4.87 28.50 27.42 5.27 2 0 23.19 -999 ? CH3 ACT A 134 >GLY.A 116 33.67 24.05 9.33 33.05 23.47 9.34 33.36 23.76 9.33 1 0 24.65 -999 ? CH3 ACT A 134 >ASP.A 117 33.24 23.97 14.06 32.62 25.96 14.31 32.93 24.97 14.18 2 0 24.68 -999 ? CH3 ACT A 134 >LYS^A 118 28.94 23.42 11.82 28.39 29.21 14.30 28.67 26.32 13.06 2 0 23.86 -999 ? CH3 ACT A 134 >ILE^A 119 25.19 20.80 10.49 24.71 19.55 10.85 24.95 20.17 10.67 3 0 15.18 -999 ? CH3 ACT A 134 >CYH^A 120 24.68 23.88 6.89 26.52 23.27 4.81 25.60 23.57 5.85 2 0 19.90 -999 ? CH3 ACT A 134 >SER^A 121 21.93 21.60 5.62 22.92 20.74 3.60 22.43 21.17 4.61 2 0 16.65 -999 ? CH3 ACT A 134 >TYR^A 122 18.19 17.99 8.45 16.46 16.26 9.80 17.32 17.12 9.12 3 0 8.33 -999 ? CH3 ACT A 134 >ARG^A 123 19.67 16.84 1.03 22.28 17.57 2.36 20.97 17.20 1.69 2 0 15.41 -999 ? CH3 ACT A 134 >GLU^A 124 13.89 12.66 7.54 12.94 12.92 9.40 13.42 12.79 8.47 2 0 -3.29 -999 ? OXT ACT A 134s >TYR^A 125 16.00 10.76 2.04 17.57 12.50 0.46 16.78 11.63 1.25 3 0 11.32 -999 ? OXT ACT B 134 >PHE^A 126 9.56 9.33 5.49 8.55 11.71 6.60 9.05 10.52 6.04 3 0 5.77 -999 ? OXT ACT A 134 >GLY.A 127 12.52 4.09 4.54 11.86 4.20 4.96 12.19 4.14 4.75 1 0 9.53 -999 ? O ACT A 134 >SER.A 128 9.47 2.37 6.00 8.93 0.44 7.47 9.19 1.41 6.73 2 0 10.42 -999 ? O ACT A 134 >ASP.A 129 4.86 1.75 6.36 4.91 0.13 7.65 4.89 0.94 7.01 2 0 12.18 -999 ? O ACT A 134 >GLY.A 130 5.91 4.26 10.34 5.79 3.49 10.19 5.85 3.88 10.27 1 0 7.72 -999 ? O ACT A 134 >SER.A 132 7.72 -1.19 11.22 7.31 -1.68 8.88 7.52 -1.44 10.05 2 0 12.20 -999 ? O ACT A 134 >ASN.A 133 12.00 -0.05 11.64 12.23 -0.65 13.67 12.12 -0.35 12.66 2 0 9.96 -999 ? O ACT A 134 >GLY.B 0 35.16 8.68 4.55 34.62 8.93 3.96 34.89 8.81 4.26 1 0 23.71 -999 ? CH3 ACT A 134 >MET?B 1 36.56 11.95 3.28 38.45 15.46 4.70 37.50 13.71 3.99 2 0 27.03 -999 ? CH3 ACT A 134 >MET?B 2 39.23 10.23 1.19 43.50 9.32 1.43 41.37 9.77 1.31 2 0 32.32 -999 ? CH3 ACT B 134 >THR.B 3 39.05 8.24 -2.00 37.67 8.32 -3.71 38.36 8.28 -2.85 2 0 25.35 -999 ? CH3 ACT B 134 >HIS.B 4 43.77 5.80 -4.34 45.50 5.09 -5.28 44.63 5.44 -4.81 3 0 -31.93 -999 ? CH3 ACT B 134s >TYR.B 5 43.68 4.41 -8.68 46.29 3.59 -8.14 44.99 4.00 -8.41 3 0 -32.15 -999 ? CH3 ACT B 134s >SER.B 6 41.52 1.70 -5.49 42.88 2.30 -3.57 42.20 2.00 -4.53 2 0 30.50 -999 ? CH3 ACT B 134 >ASP~B 7 37.67 3.93 -3.68 36.11 4.07 -2.28 36.89 4.00 -2.98 2 0 23.98 -999 ? CH3 ACT B 134 >ASN~B 8 36.75 -2.07 -4.95 35.51 -3.62 -5.82 36.13 -2.84 -5.39 2 0 24.46 -999 ? CH3 ACT B 134 >THR~B 9 33.24 0.14 -3.28 32.74 0.01 -1.15 32.99 0.07 -2.22 2 0 21.72 -999 ? CH3 ACT B 134 >LEU~B 10 33.56 4.76 -4.97 32.92 6.69 -4.26 33.24 5.72 -4.62 3 0 20.67 -999 ? CH3 ACT B 134 >LYS~B 11 33.61 2.06 -8.46 36.00 -1.11 -11.84 34.80 0.47 -10.15 2 0 24.30 -999 ? CH3 ACT B 134 >VAL~B 12 31.27 -0.94 -8.24 31.47 -3.00 -7.59 31.37 -1.97 -7.91 3 0 19.90 -999 ? CH3 ACT B 134 >ALA~B 13 28.43 1.20 -6.77 28.49 1.98 -5.45 28.46 1.59 -6.11 2 0 16.20 -999 ? CH3 ACT B 134 >HIS~B 14 30.01 5.88 -9.10 29.93 7.73 -8.13 29.97 6.80 -8.61 3 0 17.16 -999 ? CH3 ACT B 134 >GLN~B 15 29.15 -1.09 -13.54 29.24 0.05 -15.37 29.20 -0.52 -14.46 2 0 18.69 -999 ? CH3 ACT B 134 >GLY~B 16 25.48 -0.27 -10.44 25.65 0.46 -10.73 25.57 0.10 -10.58 1 0 14.00 -999 ? CH3 ACT B 134 >PHE~B 17 23.32 5.37 -9.36 21.26 7.18 -8.91 22.29 6.28 -9.14 3 0 9.52 -999 ? CH3 ACT B 134 >GLU~B 18 26.90 4.34 -14.80 26.44 5.99 -16.02 26.67 5.16 -15.41 2 0 15.73 -999 ? CH3 ACT B 134 >PHE~B 19 24.33 -1.57 -15.38 26.55 -2.24 -16.92 25.44 -1.91 -16.15 3 0 16.60 -999 ? CH3 ACT B 134 >PHE~B 20 19.13 2.31 -10.10 17.00 3.15 -8.48 18.06 2.73 -9.28 3 0 5.94 -999 ? CH3 ACT B 134 >THR~B 21 19.59 4.69 -14.25 20.78 6.50 -14.40 20.19 5.59 -14.32 2 0 10.18 -999 ? CH3 ACT B 134 >GLN~B 22 20.08 1.10 -19.32 21.69 -0.02 -20.11 20.88 0.54 -19.71 2 0 15.85 -999 ? CH3 ACT B 134 >GLY~B 23 16.67 0.38 -15.90 16.69 1.21 -15.97 16.68 0.79 -15.94 1 0 10.01 -999 ? CH3 ACT B 134 >LEU~B 24 15.04 4.47 -13.88 14.76 4.50 -11.73 14.90 4.49 -12.80 3 0 5.21 -999 ? CH3 ACT B 134 >ALA~B 25 14.83 5.06 -18.24 16.09 5.75 -18.80 15.46 5.40 -18.52 2 0 11.19 -999 ? CH3 ACT B 134 >THR~B 26 14.26 1.98 -20.43 16.36 1.59 -20.83 15.31 1.79 -20.63 2 0 13.73 -999 ? CH3 ACT B 134 >GLY~B 27 12.59 -0.72 -18.35 13.34 -0.79 -18.69 12.97 -0.76 -18.52 1 0 11.93 -999 ? CH3 ACT B 134 >GLU.B 28 15.52 -2.78 -21.66 14.62 -4.61 -22.18 15.07 -3.69 -21.92 2 0 17.35 -999 ? CH3 ACT B 134 >TRP~B 29 13.87 -3.06 -14.96 15.61 -0.51 -12.54 14.74 -1.79 -13.75 3 0 9.30 -999 ? CH3 ACT B 134 >GLN~B 30 19.65 -9.51 -17.96 18.67 -10.61 -16.42 19.16 -10.06 -17.19 2 0 18.92 -999 ? CH3 ACT B 134 >LYS~B 31 22.46 -5.38 -16.68 25.00 -4.99 -21.16 23.73 -5.18 -18.92 2 0 20.62 -999 ? CH3 ACT B 134 >PHE~B 32 20.49 -2.98 -11.25 20.62 -2.27 -8.52 20.55 -2.63 -9.88 3 0 11.23 -999 ? CH3 ACT B 134 >LEU~B 33 19.26 -8.50 -12.67 17.08 -8.37 -12.30 18.17 -8.44 -12.48 3 0 15.42 -999 ? CH3 ACT B 134 >ASP~B 34 24.12 -9.16 -14.81 22.98 -10.29 -16.20 23.55 -9.72 -15.50 2 0 20.32 -999 ? CH3 ACT B 134 >MET?B 35 25.54 -7.21 -10.85 26.91 -3.61 -11.88 26.22 -5.41 -11.37 2 0 17.08 -999 ? CH3 ACT B 134 >LEU^B 36 22.06 -8.36 -7.78 20.99 -6.51 -8.04 21.52 -7.43 -7.91 3 0 15.44 -999 ? CH3 ACT B 134 >THR^B 37 24.74 -11.26 -5.58 25.50 -10.43 -3.73 25.12 -10.84 -4.65 2 0 20.68 -999 ? CH3 ACT B 134 >GLU^B 38 24.12 -16.18 -6.62 22.89 -15.85 -8.32 23.50 -16.01 -7.47 2 0 23.46 -999 ? CH3 ACT B 134 >ASP^B 39 22.87 -13.88 -0.47 24.63 -12.69 -0.32 23.75 -13.29 -0.39 2 0 22.90 -999 ? CH3 ACT B 134 >PHE^B 40 20.07 -8.19 -4.31 19.11 -5.62 -4.70 19.59 -6.90 -4.51 3 0 14.44 -999 ? CH3 ACT B 134 >THR^B 41 18.35 -8.32 -0.39 19.10 -8.72 1.61 18.72 -8.52 0.61 2 0 18.20 -999 ? CH3 ACT B 134 >PHE^B 42 14.88 -5.47 -2.80 12.77 -6.80 -4.00 13.83 -6.13 -3.40 3 0 12.28 -999 ? O ACT B 134 >TRP^B 43 15.09 -3.95 4.83 11.80 -2.25 6.20 13.44 -3.10 5.51 3 0 14.30 -999 ? O ACT A 134 >PHE^B 44 10.16 -0.39 -1.93 8.83 1.48 -3.54 9.49 0.54 -2.74 3 0 6.37 -999 ? O ACT B 134 >PRO.B 45 10.34 3.28 1.15 9.54 1.23 1.66 9.94 2.25 1.41 3 0 8.65 -999 ? O ACT B 134 >MET?B 46 5.61 0.48 1.25 3.91 4.19 -0.22 4.76 2.33 0.51 2 0 9.61 -999 ? O ACT B 134 >GLY.B 47 3.16 -1.68 -0.61 3.74 -2.00 -0.12 3.45 -1.84 -0.36 1 0 12.14 -999 ? O ACT B 134 >GLU.B 48 3.87 -7.04 -3.75 3.32 -7.55 -5.74 3.60 -7.29 -4.74 2 0 15.07 -999 ? O ACT B 134 >PHE.B 49 7.96 -5.25 -4.07 7.44 -6.88 -6.27 7.70 -6.06 -5.17 3 0 12.01 -999 ? O ACT B 134 >HIS.B 50 6.58 -2.80 4.18 7.21 -2.33 6.13 6.90 -2.57 5.15 3 0 14.60 -999 ? O ACT A 134 >GLY^B 51 10.20 -4.27 4.11 10.27 -4.29 3.32 10.24 -4.28 3.72 1 0 14.43 -999 ? O ACT B 134 >LEU^B 52 13.61 -7.59 4.66 15.53 -8.62 4.57 14.57 -8.11 4.62 3 0 17.89 -999 ? O ACT B 134 >ASN^B 53 12.53 -7.97 -0.98 10.78 -6.78 -0.73 11.66 -7.37 -0.85 2 0 13.51 -999 ? O ACT B 134 >VAL^B 54 15.19 -11.69 -0.50 15.82 -12.83 1.21 15.50 -12.26 0.36 3 0 19.49 -999 ? O ACT B 134 >GLY~B 55 16.83 -12.90 -3.70 16.52 -12.17 -3.74 16.67 -12.53 -3.72 1 0 19.19 -999 ? CH3 ACT B 134 >LYS~B 56 17.26 -12.01 -7.36 22.35 -12.14 -10.46 19.81 -12.07 -8.91 2 0 20.04 -999 ? CH3 ACT B 134 >ARG~B 58 9.78 -10.54 -4.22 7.03 -9.65 -3.15 8.41 -10.10 -3.68 2 0 15.94 -999 ? O ACT B 134 >ALA~B 59 14.34 -8.32 -7.28 15.87 -8.28 -7.26 15.11 -8.30 -7.27 2 0 14.00 -999 ? CH3 ACT B 134 >LYS~B 60 13.39 -8.84 -10.92 12.04 -11.20 -15.77 12.71 -10.02 -13.35 2 0 18.28 -999 ? CH3 ACT B 134 >GLU~B 61 9.01 -11.16 -9.07 8.40 -12.39 -7.45 8.71 -11.78 -8.26 2 0 17.99 -999 ? O ACT B 134 >PHE~B 62 11.39 -3.91 -6.44 11.73 -1.26 -5.68 11.56 -2.59 -6.06 3 0 8.01 -999 ? O ACT B 134 >PHE~B 63 14.54 -3.61 -10.05 16.20 -2.79 -7.97 15.37 -3.20 -9.01 3 0 8.97 -999 ? CH3 ACT B 134 >THR~B 64 9.69 -4.93 -13.48 9.38 -6.78 -14.56 9.54 -5.86 -14.02 2 0 14.19 -999 ? CH3 ACT B 134 >TYR~B 65 5.53 -3.38 -9.18 3.64 -1.85 -7.81 4.59 -2.62 -8.49 3 0 10.45 -999 ? O ACT B 134 >VAL~B 66 8.57 -0.33 -10.94 10.35 0.53 -9.96 9.46 0.10 -10.45 3 0 6.70 -999 ? CH3 ACT B 134 >SER~B 67 8.81 0.10 -14.70 11.16 -0.29 -15.12 9.98 -0.09 -14.91 2 0 9.18 -999 ? CH3 ACT B 134 >GLU~B 68 3.61 -1.81 -13.67 2.55 -3.32 -12.61 3.08 -2.57 -13.14 2 0 13.57 -999 ? O ACT B 134 >SER~B 69 3.52 1.99 -15.15 1.86 1.19 -13.55 2.69 1.59 -14.35 2 0 12.25 -999 ? O ACT B 134 >PHE.B 70 7.14 5.28 -14.37 6.47 6.40 -11.91 6.80 5.84 -13.14 3 0 7.26 -999 ? OXT ACT B 134 >HIS.B 71 3.03 3.19 -20.24 1.37 2.16 -19.49 2.20 2.67 -19.86 3 0 15.92 -999 ? OXT ACT B 134 >THR.B 72 8.34 6.03 -21.17 7.26 7.60 -22.06 7.80 6.82 -21.61 2 0 14.96 -999 ? OXT ACT B 134 >GLY.B 73 10.45 5.54 -18.05 9.93 6.10 -18.07 10.19 5.82 -18.06 1 0 10.25 -999 ? CH3 ACT B 134 >ILE^B 74 11.77 6.95 -13.74 11.29 6.82 -12.39 11.53 6.89 -13.07 3 0 5.37 -999 ? CH3 ACT B 134 >GLN^B 75 14.20 11.12 -17.95 15.83 10.04 -18.83 15.02 10.58 -18.39 2 0 12.08 -999 ? CH3 ACT B 134 >ILE^B 76 18.51 10.23 -12.72 18.34 9.75 -11.36 18.42 9.99 -12.04 3 0 8.24 -999 ? CH3 ACT B 134 >SER^B 77 17.02 14.81 -13.13 14.60 15.11 -12.99 15.81 14.96 -13.06 2 0 10.03 -999 ? OXT ACT B 134 >SER^B 78 20.02 15.26 -10.83 19.07 16.62 -8.98 19.54 15.94 -9.91 2 0 12.20 -999 ? OXT ACT B 134 >LEU^B 79 23.30 12.06 -9.51 24.15 10.37 -8.40 23.72 11.21 -8.95 3 0 12.36 -999 ? CH3 ACT B 134 >ASP^B 80 21.98 16.13 -5.41 20.58 16.67 -6.85 21.28 16.40 -6.13 2 0 13.20 -999 ? OXT ACT B 134 >ARG^B 81 23.90 15.91 -0.43 22.97 18.81 -0.95 23.44 17.36 -0.69 2 0 17.71 -999 ? OXT ACT B 134 >VAL^B 82 27.10 10.36 -3.30 27.56 9.27 -5.13 27.33 9.81 -4.21 3 0 15.62 -999 ? CH3 ACT B 134 >THR^B 83 28.55 9.24 0.02 27.11 10.23 1.39 27.83 9.73 0.71 2 0 17.78 -999 ? CH3 ACT B 134 >SER^B 84 30.37 6.08 1.00 32.42 6.12 -0.34 31.39 6.10 0.33 2 0 21.05 -999 ? CH3 ACT B 134 >ASN.B 85 31.66 3.78 4.83 30.09 2.36 4.90 30.88 3.07 4.87 2 0 20.67 -999 ? CH3 ACT A 134 >GLU.B 86 35.82 0.62 5.15 36.84 -0.64 6.51 36.33 -0.01 5.83 2 0 27.22 -999 ? CH3 ACT A 134 >THR.B 87 31.16 -1.20 2.01 31.03 -2.27 3.89 31.10 -1.73 2.95 2 0 23.05 -999 ? CH3 ACT B 134 >THR^B 88 28.17 1.09 1.44 26.55 0.98 2.93 27.36 1.04 2.19 2 0 18.11 -999 ? CH3 ACT B 134 >VAL^B 89 27.34 3.88 -1.00 28.63 4.08 -2.77 27.99 3.98 -1.88 3 0 16.40 -999 ? CH3 ACT B 134 >VAL^B 90 24.36 6.22 -0.91 23.18 6.63 0.92 23.77 6.42 0.00 3 0 13.62 -999 ? CH3 ACT B 134 >PHE^B 91 24.01 6.53 -5.66 26.22 5.03 -6.49 25.11 5.78 -6.08 3 0 12.41 -999 ? CH3 ACT B 134 >GLU^B 92 21.22 11.60 -0.72 21.76 13.12 0.60 21.49 12.36 -0.06 2 0 14.52 -999 ? OXT ACT B 134 >PHE^B 93 18.48 9.68 -7.33 16.94 7.39 -7.19 17.71 8.54 -7.26 3 0 5.85 -999 ? CH3 ACT B 134 >ARG^B 94 16.67 17.44 -7.09 15.78 18.56 -9.82 16.22 18.00 -8.45 2 0 12.34 -999 ? OXT ACT B 134 >ASP^B 95 13.83 10.37 -10.37 12.59 9.49 -8.86 13.21 9.93 -9.61 2 0 -2.82 -999 ? OXT ACT B 134s >GLU^B 96 11.63 14.13 -14.15 11.77 16.24 -14.29 11.70 15.19 -14.22 2 0 11.19 -999 ? OXT ACT B 134 >GLY^B 97 8.48 10.40 -15.07 8.02 10.78 -14.50 8.25 10.59 -14.78 1 0 8.55 -999 ? OXT ACT B 134 >LEU^B 98 4.41 10.12 -17.65 4.09 12.07 -18.50 4.25 11.09 -18.08 3 0 13.19 -999 ? OXT ACT B 134 >PHE^B 99 2.12 6.60 -11.85 0.74 4.63 -10.46 1.43 5.61 -11.15 3 0 10.63 -999 ? O ACT B 134 >LEU.B 100 -0.88 5.69 -15.73 -1.00 3.55 -15.38 -0.94 4.62 -15.56 3 0 14.86 -999 ? OXT ACT B 134 >GLY.B 101 0.63 9.79 -18.05 0.69 9.71 -17.27 0.66 9.75 -17.66 1 0 15.16 -999 ? OXT ACT B 134 >LYS^B 102 0.61 11.65 -14.75 -4.59 9.81 -15.68 -1.99 10.73 -15.22 2 0 18.05 -999 ? OXT ACT B 134 >PRO^B 103 2.19 15.55 -13.51 2.96 13.42 -13.73 2.57 14.48 -13.62 3 0 12.87 -999 ? OXT ACT B 134 >TYR^B 104 6.66 9.79 -9.77 8.33 8.75 -7.73 7.49 9.27 -8.75 3 0 -4.53 -999 ? OXT ACT B 134s >LYS^B 105 8.51 13.68 -9.31 9.43 19.36 -11.32 8.97 16.52 -10.31 2 0 12.81 -999 ? OXT ACT B 134 >ASN^B 106 10.24 11.30 -5.95 9.38 10.89 -4.04 9.81 11.09 -4.99 2 0 5.54 -999 ? OXT ACT B 134 >ARG^B 107 14.41 16.45 -2.54 16.63 18.58 -2.64 15.52 17.52 -2.59 2 0 13.48 -999 ? OXT ACT B 134 >VAL^B 108 15.16 9.57 -3.41 14.28 8.01 -4.72 14.72 8.79 -4.06 3 0 5.16 -999 ? OXT ACT B 134 >ALA^B 109 18.06 8.00 -1.55 18.47 8.38 -0.11 18.26 8.19 -0.83 2 0 10.21 -999 ? CH3 ACT B 134 >VAL^B 110 19.24 4.57 -2.66 18.70 3.49 -4.48 18.97 4.03 -3.57 3 0 7.71 -999 ? CH3 ACT B 134 >SER^B 111 21.84 2.81 -0.55 22.81 2.45 1.66 22.33 2.63 0.55 2 0 14.22 -999 ? CH3 ACT B 134 >PHE^B 112 23.76 0.41 -4.47 22.23 1.06 -6.71 23.00 0.74 -5.59 3 0 11.41 -999 ? CH3 ACT B 134 >ASP^B 113 25.97 -3.50 0.94 25.56 -2.60 2.79 25.77 -3.05 1.87 2 0 18.51 -999 ? CH3 ACT B 134 >VAL^B 114 29.10 -3.84 -2.24 30.22 -2.64 -3.70 29.66 -3.24 -2.97 3 0 19.55 -999 ? CH3 ACT B 134 >ARG^B 115 29.96 -10.90 -1.02 27.10 -11.56 -0.24 28.53 -11.23 -0.63 2 0 23.47 -999 ? CH3 ACT B 134 >GLY.B 116 33.65 -7.66 -4.45 32.99 -7.13 -4.49 33.32 -7.40 -4.47 1 0 24.79 -999 ? CH3 ACT B 134 >ASP.B 117 33.19 -7.58 -9.17 32.54 -9.56 -9.43 32.87 -8.57 -9.30 2 0 24.72 -999 ? CH3 ACT B 134 >LYS^B 118 28.80 -7.02 -7.08 28.66 -10.73 -10.74 28.73 -8.87 -8.91 2 0 22.69 -999 ? CH3 ACT B 134 >ILE^B 119 25.12 -4.36 -5.68 24.69 -3.15 -6.03 24.90 -3.75 -5.86 3 0 15.26 -999 ? CH3 ACT B 134 >CYH^B 120 24.60 -7.54 -2.15 26.44 -7.04 -0.09 25.52 -7.29 -1.12 2 0 20.05 -999 ? CH3 ACT B 134 >SER^B 121 21.94 -5.22 -0.75 23.02 -4.36 1.26 22.48 -4.79 0.25 2 0 16.88 -999 ? CH3 ACT B 134 >TYR^B 122 18.14 -1.53 -3.61 16.39 0.20 -4.99 17.27 -0.66 -4.30 3 0 8.37 -999 ? CH3 ACT B 134 >ARG^B 123 19.60 -0.44 3.82 22.23 -1.26 2.52 20.92 -0.85 3.17 2 0 15.62 -999 ? CH3 ACT B 134 >GLU^B 124 13.91 3.81 -2.65 12.88 3.52 -4.44 13.39 3.66 -3.55 2 0 -3.39 -999 ? O ACT B 134s >TYR^B 125 16.01 5.62 2.81 17.58 3.86 4.41 16.80 4.74 3.61 3 0 11.31 -999 ? O ACT A 134 >PHE^B 126 9.55 7.10 -0.62 8.51 4.83 -1.87 9.03 5.97 -1.24 3 0 5.73 -999 ? O ACT B 134 >GLY.B 127 12.50 12.31 0.32 11.86 12.20 -0.12 12.18 12.26 0.10 1 0 9.55 -999 ? OXT ACT B 134 >SER.B 128 9.49 14.01 -1.20 8.95 15.98 -2.61 9.22 14.99 -1.90 2 0 10.40 -999 ? OXT ACT B 134 >ASP.B 129 4.87 14.63 -1.58 4.99 16.28 -2.86 4.93 15.45 -2.22 2 0 12.08 -999 ? OXT ACT B 134 >GLY.B 130 5.91 12.14 -5.55 5.78 12.90 -5.37 5.84 12.52 -5.46 1 0 7.66 -999 ? OXT ACT B 134 >SER.B 132 7.68 17.54 -6.39 7.22 18.14 -4.05 7.45 17.84 -5.22 2 0 12.23 -999 ? OXT ACT B 134 >ASN.B 133 12.00 16.42 -6.80 12.35 17.03 -8.83 12.18 16.73 -7.81 2 0 9.91 -999 ? OXT ACT B 134