REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 25-JAN-07 2OOJ COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA ONEIDENSIS; SOURCE 3 ORGANISM_TAXID: 211586; SOURCE 4 STRAIN: MR-1; SOURCE 5 GENE: NP_717203.1, SO_1590; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 3 8 HET MSE A 32 13 HET MSE A 50 8 HET MSE A 54 8 HET MSE A 88 8 HET MSE A 115 8 HET MSE B 1 4 HET MSE B 3 8 HET MSE B 32 16 HET MSE B 50 8 HET MSE B 54 13 HET MSE B 88 8 HET MSE B 115 8 HET ACT A 141 4 HET ACT B 141 4 SITE 1 AC1 5 GLU A 49 ILE A 66 TYR B 20 ALA B 21 SITE 1 AC2 6 TYR A 20 ALA A 21 LEU A 51 GLY B 48 >GLU.A 2 61.79 3.96 -0.77 62.28 3.40 1.25 62.03 3.68 0.24 2 0 28.80 -999 ? CH3 ACT A 141 >MET?A 3 57.82 6.80 -2.82 56.74 5.80 0.17 57.28 6.30 -1.32 2 0 24.14 -999 ? CH3 ACT A 141 >THR^A 4 56.04 6.74 -6.17 55.66 5.26 -7.67 55.85 6.00 -6.92 2 0 26.41 -999 ? CH3 ACT A 141 >LYS^A 5 53.79 9.79 -6.36 58.04 13.22 -3.24 55.91 11.51 -4.80 2 0 28.90 -999 ? CH3 ACT A 141 >VAL^A 6 50.66 10.05 -8.57 50.22 7.92 -8.90 50.44 8.98 -8.73 3 0 24.13 -999 ? CH3 ACT A 141 >THR^A 7 47.71 12.44 -8.81 48.74 14.32 -9.27 48.22 13.38 -9.04 2 0 25.82 -999 ? CH3 ACT A 141 >GLY^A 8 44.29 12.21 -10.35 44.21 12.56 -9.60 44.25 12.38 -9.98 1 0 23.21 -999 ? CH3 ACT A 141 >LYS^A 9 40.59 12.94 -10.01 39.74 16.64 -15.01 40.16 14.79 -12.51 2 0 27.78 -999 ? OXT ACT A 141 >PHE^A 10 38.53 11.43 -5.36 38.62 12.91 -3.02 38.58 12.17 -4.19 3 0 16.74 -999 ? CH3 ACT A 141 >ASP^A 11 33.33 10.97 -8.40 33.58 11.98 -10.23 33.46 11.48 -9.32 2 0 20.12 -999 ? OXT ACT A 141 >VAL^A 12 32.66 10.97 -3.91 33.19 11.96 -2.05 32.92 11.47 -2.98 3 0 14.44 -999 ? OXT ACT A 141 >LEU^A 14 28.43 11.75 1.78 30.38 12.03 2.78 29.41 11.89 2.28 3 0 12.53 -999 ? OXT ACT A 141 >THR^A 15 24.95 9.08 2.14 23.96 7.47 1.14 24.45 8.27 1.64 2 0 11.85 -999 ? OXT ACT A 141 >PRO^A 16 21.85 11.15 4.47 23.74 10.04 4.84 22.79 10.60 4.66 3 0 12.69 -999 ? O ACT B 141 >GLU^A 17 24.66 5.73 6.84 26.23 4.36 6.91 25.44 5.04 6.88 2 0 6.98 -999 ? O ACT A 141 >ASN.A 18 20.74 6.57 12.29 20.10 7.24 14.22 20.42 6.91 13.25 2 0 8.36 -999 ? OXT ACT B 141 >ALA.A 19 24.73 7.75 14.38 25.42 9.06 14.69 25.08 8.40 14.53 2 0 3.89 -999 ? O ACT B 141 >TYR.A 20 25.39 3.71 19.10 24.94 2.29 21.49 25.16 3.00 20.29 3 0 -5.96 -999 ? OXT ACT B 141s >ALA.A 21 25.61 8.16 19.90 27.09 8.29 20.37 26.35 8.23 20.14 2 0 -3.41 -999 ? OXT ACT B 141s >THR.A 22 24.20 11.65 20.41 22.08 12.08 20.71 23.14 11.87 20.56 2 0 8.31 -999 ? OXT ACT B 141 >GLY.A 23 26.21 14.88 20.67 25.47 14.75 21.00 25.84 14.81 20.83 1 0 8.16 -999 ? CH3 ACT B 141 >VAL.A 24 25.91 17.10 23.74 25.87 15.56 25.32 25.89 16.33 24.53 3 0 11.48 -999 ? CH3 ACT B 141 >GLY.A 25 27.16 20.54 24.66 26.93 20.30 23.93 27.05 20.42 24.30 1 0 14.42 -999 ? CH3 ACT B 141 >GLY.A 26 26.84 21.81 21.15 27.05 21.03 21.24 26.94 21.42 21.19 1 0 14.19 -999 ? CH3 ACT B 141 >VAL.A 27 28.40 18.76 19.51 30.02 17.39 20.06 29.21 18.07 19.79 3 0 9.90 -999 ? CH3 ACT B 141 >ASN^A 28 26.05 18.10 15.52 24.34 17.33 14.53 25.19 17.71 15.03 2 0 10.75 -999 ? CH3 ACT B 141 >LEU^A 29 27.74 12.54 16.62 28.92 12.42 18.42 28.33 12.48 17.52 3 0 4.27 -999 ? CH3 ACT B 141 >GLY^A 30 27.31 12.03 12.19 27.88 11.62 12.65 27.60 11.82 12.42 1 0 5.81 -999 ? O ACT B 141 >ARG^A 31 27.50 4.94 11.21 24.98 3.41 10.18 26.24 4.18 10.70 2 0 7.58 -999 ? O ACT B 141 >MET?A 32 27.88 8.56 6.62 29.12 12.52 6.09 28.50 10.54 6.36 2 0 10.57 -999 ? O ACT B 141 >ALA^A 33 28.36 5.85 4.00 27.24 4.97 3.43 27.80 5.41 3.71 2 0 7.19 -999 ? OXT ACT A 141 >LEU^A 34 32.55 6.78 1.99 33.40 8.22 3.33 32.97 7.50 2.66 3 0 8.09 -999 ? OXT ACT A 141 >ASP^A 35 29.85 5.38 -2.90 28.75 3.80 -2.04 29.30 4.59 -2.47 2 0 9.37 -999 ? OXT ACT A 141 >LYS^A 36 34.07 6.88 -4.31 37.71 9.35 0.22 35.89 8.11 -2.04 2 0 11.68 -999 ? CH3 ACT A 141 >THR^A 37 35.47 6.43 -7.80 34.26 5.83 -9.46 34.87 6.13 -8.63 2 0 16.61 -999 ? OXT ACT A 141 >PHE^A 38 40.07 6.68 -6.25 39.79 7.06 -3.51 39.93 6.87 -4.88 3 0 14.62 -999 ? CH3 ACT A 141 >TYR.A 39 38.03 8.97 -12.62 35.29 8.91 -12.18 36.66 8.94 -12.40 3 0 20.90 -999 ? OXT ACT A 141 >GLY.A 40 43.79 7.81 -13.56 43.55 7.13 -13.19 43.67 7.47 -13.38 1 0 23.79 -999 ? CH3 ACT A 141 >GLU.A 41 48.99 7.07 -12.86 49.73 5.57 -14.16 49.36 6.32 -13.51 2 0 26.70 -999 ? CH3 ACT A 141 >LEU^A 42 44.45 5.32 -7.95 43.72 4.22 -6.23 44.08 4.77 -7.09 3 0 17.70 -999 ? CH3 ACT A 141 >GLU^A 43 40.41 2.80 -13.51 40.71 2.00 -15.47 40.56 2.40 -14.49 2 0 23.25 -999 ? OXT ACT A 141 >ALA^A 44 39.24 2.20 -8.59 40.24 2.15 -7.42 39.74 2.17 -8.01 2 0 15.67 -999 ? CH3 ACT A 141 >SER^A 46 35.76 2.41 -2.87 36.31 4.62 -1.99 36.04 3.52 -2.43 2 0 10.07 -999 ? CH3 ACT A 141 >GLN^A 47 31.40 0.80 -1.55 29.75 -0.48 -1.54 30.57 0.16 -1.54 2 0 7.89 -999 ? OXT ACT A 141 >GLY^A 48 33.34 2.65 3.47 32.71 3.07 3.16 33.02 2.86 3.32 1 0 3.77 -999 ? OXT ACT A 141 >GLU^A 49 30.17 3.07 6.77 28.88 2.18 8.19 29.53 2.63 7.48 2 0 -3.50 -999 ? O ACT A 141s >MET?A 50 32.90 8.02 7.97 33.03 11.95 6.39 32.97 9.98 7.18 2 0 10.86 -999 ? O ACT B 141 >LEU^A 51 32.48 8.47 12.77 31.91 6.46 13.28 32.20 7.46 13.02 3 0 -4.04 -999 ? O ACT B 141s >SER^A 52 32.07 12.97 12.27 29.93 13.59 11.24 31.00 13.28 11.76 2 0 7.50 -999 ? O ACT B 141 >ALA^A 53 31.90 15.36 15.19 32.76 14.93 16.41 32.33 15.14 15.80 2 0 6.99 -999 ? CH3 ACT B 141 >MET?A 54 30.97 19.02 14.62 30.82 21.60 12.44 30.89 20.31 13.53 2 0 13.89 -999 ? CH3 ACT B 141 >THR^A 55 31.49 21.41 17.56 33.67 21.64 17.71 32.58 21.52 17.63 2 0 13.60 -999 ? CH3 ACT B 141 >ALA^A 56 29.79 24.72 18.42 29.17 24.99 19.78 29.48 24.85 19.10 2 0 16.66 -999 ? CH3 ACT B 141 >VAL^A 57 32.83 26.67 17.27 34.56 27.21 18.47 33.69 26.94 17.87 3 0 18.76 -999 ? CH3 ACT B 141 >GLY^A 59 35.56 25.55 11.59 35.32 25.33 12.32 35.44 25.44 11.95 1 0 18.72 -999 ? CH3 ACT B 141 >SER^A 60 36.20 23.12 14.43 37.56 24.41 15.98 36.88 23.76 15.20 2 0 17.60 -999 ? CH3 ACT B 141 >ALA^A 61 35.30 19.47 13.70 34.47 19.54 12.45 34.89 19.51 13.08 2 0 12.76 -999 ? CH3 ACT B 141 >GLY^A 62 36.70 15.94 13.49 35.91 16.01 13.17 36.31 15.98 13.33 1 0 10.63 -999 ? CH3 ACT B 141 >TYR^A 63 35.40 14.91 9.35 34.00 17.34 9.12 34.70 16.12 9.24 3 0 11.92 -999 ? CH3 ACT B 141 >VAL^A 64 37.43 9.56 10.73 37.44 8.93 12.87 37.44 9.25 11.80 3 0 9.19 -999 ? CH3 ACT B 141 >ALA^A 65 36.84 6.94 8.09 36.52 7.72 6.76 36.68 7.33 7.43 2 0 7.62 -999 ? CH3 ACT A 141 >ILE^A 66 37.73 2.30 7.75 38.44 1.20 8.48 38.08 1.75 8.11 3 0 -4.26 -999 ? CH3 ACT A 141s >GLU^A 67 38.49 4.38 1.74 38.29 6.14 0.58 38.39 5.26 1.16 2 0 9.46 -999 ? CH3 ACT A 141 >GLN^A 68 37.55 -2.93 0.31 39.33 -3.87 0.92 38.44 -3.40 0.62 2 0 9.02 -999 ? CH3 ACT A 141 >VAL^A 69 39.36 0.30 -2.35 40.59 2.05 -2.76 39.97 1.17 -2.55 3 0 11.14 -999 ? CH3 ACT A 141 >VAL^A 70 39.17 -2.16 -5.28 38.07 -4.00 -5.03 38.62 -3.08 -5.16 3 0 13.36 -999 ? CH3 ACT A 141 >GLY^A 71 40.79 -1.55 -8.64 41.37 -1.86 -8.17 41.08 -1.71 -8.41 1 0 17.04 -999 ? CH3 ACT A 141 >LEU^A 73 47.49 1.18 -7.75 48.46 2.83 -6.70 47.97 2.00 -7.23 3 0 19.82 -999 ? CH3 ACT A 141 >CYH^A 74 49.54 1.79 -12.03 51.03 3.77 -10.63 50.28 2.78 -11.33 2 0 24.56 -999 ? CH3 ACT A 141 >GLY^A 75 48.14 -1.27 -13.86 48.16 -1.28 -13.08 48.15 -1.28 -13.47 1 0 25.10 -999 ? CH3 ACT A 141 >ARG^A 76 51.72 -2.95 -9.30 53.64 -4.34 -7.33 52.68 -3.65 -8.31 2 0 24.59 -999 ? CH3 ACT A 141 >GLN^A 77 42.83 -6.52 -10.51 41.33 -4.99 -10.53 42.08 -5.76 -10.52 2 0 19.64 -999 ? CH3 ACT A 141 >GLY^A 78 44.11 -5.48 -6.37 43.68 -4.85 -6.62 43.90 -5.17 -6.50 1 0 17.63 -999 ? CH3 ACT A 141 >SER^A 79 42.64 -3.95 -3.26 41.96 -6.00 -2.08 42.30 -4.97 -2.67 2 0 13.54 -999 ? CH3 ACT A 141 >PHE^A 80 44.76 0.00 -1.24 44.44 2.29 -2.77 44.60 1.15 -2.00 3 0 13.74 -999 ? CH3 ACT A 141 >VAL^A 81 42.12 -0.18 2.83 41.00 -1.20 4.46 41.56 -0.69 3.64 3 0 8.15 -999 ? CH3 ACT A 141 >LEU^A 82 42.18 4.58 2.44 43.43 5.26 0.80 42.81 4.92 1.62 3 0 11.06 -999 ? CH3 ACT A 141 >GLN^A 83 42.31 4.39 9.48 42.92 3.01 10.93 42.62 3.70 10.20 2 0 9.93 -999 ? CH3 ACT A 141 >HIS^A 84 39.94 8.73 5.51 39.50 8.35 3.49 39.72 8.54 4.50 3 0 10.09 -999 ? CH3 ACT A 141 >PHE^A 85 42.93 11.27 12.92 43.03 12.64 15.35 42.98 11.95 14.13 3 0 13.77 -999 ? CH3 ACT B 141 >GLY^A 86 40.99 14.64 10.20 40.76 14.33 10.95 40.88 14.49 10.58 1 0 14.36 -999 ? CH3 ACT B 141 >ILE^A 87 41.77 17.57 13.88 40.90 17.45 15.10 41.33 17.51 14.49 3 0 14.70 -999 ? CH3 ACT B 141 >MET?A 88 39.71 20.96 11.39 36.65 22.69 8.93 38.18 21.82 10.16 2 0 17.65 -999 ? CH3 ACT B 141 >THR^A 89 40.38 23.77 13.93 41.08 23.18 15.87 40.73 23.48 14.90 2 0 18.39 -999 ? CH3 ACT B 141 >ASP^A 90 40.31 28.10 12.04 42.36 27.79 11.53 41.34 27.94 11.78 2 0 23.55 -999 ? CH3 ACT B 141 >ARG^A 94 46.83 17.81 13.13 45.41 17.08 15.78 46.12 17.45 14.45 2 0 17.68 -999 ? CH3 ACT B 141 >LEU^A 95 43.60 15.50 6.27 41.97 14.16 5.48 42.78 14.83 5.87 3 0 16.77 -999 ? CH3 ACT A 141 >HIS^A 96 47.69 10.24 8.96 49.22 8.82 8.68 48.45 9.53 8.82 3 0 17.00 -999 ? CH3 ACT A 141 >LEU^A 97 44.35 9.81 3.90 42.62 8.93 2.96 43.48 9.37 3.43 3 0 13.34 -999 ? CH3 ACT A 141 >GLU^A 98 48.87 5.25 6.89 49.40 4.94 8.93 49.13 5.09 7.91 2 0 15.97 -999 ? CH3 ACT A 141 >VAL^A 99 47.02 2.55 3.69 47.69 1.63 1.84 47.35 2.09 2.76 3 0 13.90 -999 ? CH3 ACT A 141 >VAL^A 100 46.29 0.06 6.48 44.54 -0.49 7.63 45.42 -0.21 7.06 3 0 11.24 -999 ? CH3 ACT A 141 >PRO^A 101 49.86 -0.90 8.81 48.83 -1.72 6.96 49.35 -1.31 7.88 3 0 15.28 -999 ? CH3 ACT A 141 >HIS^A 102 50.73 -6.67 6.40 52.76 -6.60 6.93 51.74 -6.63 6.66 3 0 18.93 -999 ? CH3 ACT A 141 >SER^A 103 45.56 -4.58 3.72 45.29 -2.18 3.38 45.43 -3.38 3.55 2 0 11.95 -999 ? CH3 ACT A 141 >GLY^A 104 47.01 -4.70 0.16 46.83 -5.37 0.69 46.92 -5.04 0.43 1 0 15.39 -999 ? CH3 ACT A 141 >ALA^A 105 45.92 -7.79 -1.77 44.56 -8.28 -1.35 45.24 -8.03 -1.56 2 0 15.89 -999 ? CH3 ACT A 141 >GLY^A 106 46.16 -9.19 -5.26 46.84 -8.90 -4.76 46.50 -9.04 -5.01 1 0 19.62 -999 ? CH3 ACT A 141 >GLU^A 107 48.52 -8.29 -9.55 48.61 -7.78 -11.60 48.57 -8.03 -10.58 2 0 24.88 -999 ? CH3 ACT A 141 >LEU^A 108 47.62 -3.78 -4.43 47.13 -2.33 -5.96 47.37 -3.05 -5.19 3 0 18.25 -999 ? CH3 ACT A 141 >THR^A 109 50.14 -7.03 -1.88 50.17 -9.18 -1.53 50.15 -8.11 -1.70 2 0 20.49 -999 ? CH3 ACT A 141 >GLY^A 110 52.84 -5.24 0.08 52.15 -4.84 -0.16 52.50 -5.04 -0.04 1 0 20.66 -999 ? CH3 ACT A 141 >LEU^A 111 50.00 -1.42 -1.21 49.39 0.32 -2.32 49.69 -0.55 -1.76 3 0 17.80 -999 ? CH3 ACT A 141 >GLY^A 113 51.43 4.70 1.55 50.98 4.47 2.12 51.21 4.58 1.83 1 0 18.55 -999 ? CH3 ACT A 141 >THR^A 114 49.53 7.84 2.25 51.16 8.81 3.33 50.34 8.33 2.79 2 0 19.25 -999 ? CH3 ACT A 141 >MET?A 115 47.11 9.96 0.25 43.45 8.90 -1.61 45.28 9.43 -0.68 2 0 15.17 -999 ? CH3 ACT A 141 >ALA^A 116 46.27 13.68 0.17 47.40 14.72 0.05 46.84 14.20 0.11 2 0 20.62 -999 ? CH3 ACT A 141 >ILE^A 117 42.01 14.93 -0.79 41.18 14.22 0.15 41.60 14.57 -0.32 3 0 17.51 -999 ? CH3 ACT A 141 >SER^A 118 42.13 18.82 -2.58 43.40 19.27 -4.63 42.77 19.05 -3.60 2 0 23.92 -999 ? CH3 ACT A 141 >ILE^A 119 37.90 20.59 -3.57 36.62 20.21 -3.11 37.26 20.40 -3.34 3 0 22.64 -999 ? CH3 ACT A 141 >GLU^A 120 42.35 22.59 -7.39 44.06 22.95 -8.69 43.21 22.77 -8.04 2 0 29.11 -999 ? CH3 ACT A 141 >GLY^A 122 34.34 21.57 -7.51 35.07 21.45 -7.74 34.70 21.51 -7.62 1 0 25.39 -999 ? OXT ACT A 141 >GLN^A 123 38.14 17.59 -10.36 36.82 16.05 -10.90 37.48 16.82 -10.63 2 0 23.66 -999 ? OXT ACT A 141 >HIS^A 124 36.27 15.95 -4.48 34.83 16.64 -3.11 35.55 16.29 -3.79 3 0 19.17 -999 ? OXT ACT A 141 >PHE^A 125 42.42 17.20 -8.41 41.92 18.39 -10.87 42.17 17.79 -9.64 3 0 25.27 -999 ? CH3 ACT A 141 >TYR^A 126 43.80 10.61 -6.05 44.27 9.17 -8.40 44.04 9.89 -7.23 3 0 19.66 -999 ? CH3 ACT A 141 >GLU^A 127 50.15 13.40 -4.26 51.07 12.12 -2.80 50.61 12.76 -3.53 2 0 22.71 -999 ? CH3 ACT A 141 >PHE^A 128 48.04 6.66 -3.54 47.74 4.26 -2.19 47.89 5.46 -2.87 3 0 17.57 -999 ? CH3 ACT A 141 >SER^A 129 52.52 8.42 -2.29 53.43 10.64 -1.74 52.98 9.53 -2.01 2 0 23.43 -999 ? CH3 ACT A 141 >PHE^A 130 52.01 4.04 -4.36 52.16 3.83 -7.11 52.09 3.94 -5.73 3 0 22.20 -999 ? CH3 ACT A 141 >CYH^A 131 55.57 1.87 -2.45 57.00 2.23 -0.12 56.28 2.05 -1.28 2 0 23.94 -999 ? CH3 ACT A 141 >PHE^A 132 54.29 -2.33 -4.07 52.06 -1.51 -5.48 53.18 -1.92 -4.77 3 0 22.43 -999 ? CH3 ACT A 141 >PRO^A 134 61.59 -4.77 0.63 59.63 -5.62 -0.09 60.61 -5.20 0.27 3 0 27.83 -999 ? CH3 ACT A 141 >MET?B 3 49.85 19.21 31.49 48.54 18.94 28.24 49.20 19.07 29.86 2 0 23.98 -999 ? CH3 ACT B 141 >THR^B 4 47.94 17.36 34.20 46.52 18.01 35.71 47.23 17.69 34.95 2 0 26.60 -999 ? CH3 ACT B 141 >LYS^B 5 48.11 13.57 33.75 51.75 9.25 33.36 49.93 11.41 33.56 2 0 27.15 -999 ? CH3 ACT B 141 >VAL^B 6 45.50 11.43 35.44 43.72 12.76 35.44 44.61 12.09 35.44 3 0 23.69 -999 ? CH3 ACT B 141 >THR^B 7 45.22 7.63 35.35 47.03 6.44 35.08 46.13 7.04 35.22 2 0 24.83 -999 ? CH3 ACT B 141 >GLY^B 8 42.29 5.34 36.03 42.62 5.10 35.31 42.45 5.22 35.67 1 0 22.76 -999 ? CH3 ACT B 141 >LYS^B 9 40.25 2.29 34.99 40.94 -1.88 39.73 40.59 0.21 37.36 2 0 27.18 -999 ? CH3 ACT B 141 >PHE^B 10 38.70 2.61 29.92 40.29 1.81 27.76 39.49 2.21 28.84 3 0 16.36 -999 ? CH3 ACT B 141 >ASP^B 11 34.47 -1.39 31.81 35.36 -1.87 33.65 34.92 -1.63 32.73 2 0 20.25 -999 ? OXT ACT B 141 >VAL^B 12 34.15 -0.88 27.31 35.28 -0.88 25.45 34.72 -0.88 26.38 3 0 14.03 -999 ? CH3 ACT B 141 >LYS^B 13 31.30 -2.80 25.67 25.15 -4.29 26.06 28.22 -3.55 25.86 2 0 14.84 -999 ? OXT ACT B 141 >LEU^B 14 32.78 -3.77 21.28 34.64 -2.69 21.15 33.71 -3.23 21.21 3 0 12.67 -999 ? OXT ACT B 141 >THR^B 15 28.23 -4.13 20.15 26.32 -3.79 20.96 27.27 -3.96 20.55 2 0 11.81 -999 ? OXT ACT B 141 >PRO^B 16 29.14 -7.44 17.51 28.48 -5.33 17.29 28.81 -6.39 17.40 3 0 12.12 -999 ? O ACT A 141 >GLU^B 17 26.42 -1.40 15.44 26.68 0.74 15.63 26.55 -0.33 15.54 2 0 6.86 -999 ? OXT ACT B 141 >ASN^B 18 25.07 -4.01 9.43 25.30 -4.90 7.51 25.19 -4.46 8.47 2 0 8.53 -999 ? OXT ACT A 141 >ALA^B 19 29.31 -2.32 8.18 30.73 -2.86 8.13 30.02 -2.59 8.15 2 0 3.77 -999 ? O ACT A 141 >TYR^B 20 28.01 1.35 3.34 27.20 2.26 0.83 27.60 1.80 2.09 3 0 -6.07 -999 ? OXT ACT A 141s >ALA^B 21 31.38 -1.95 3.02 32.66 -1.13 2.93 32.02 -1.54 2.97 2 0 -3.42 -999 ? OXT ACT A 141s >THR^B 22 32.69 -5.49 2.54 31.50 -7.05 1.71 32.10 -6.27 2.13 2 0 8.44 -999 ? OXT ACT A 141 >GLY^B 23 36.31 -6.35 2.97 35.74 -6.78 2.53 36.02 -6.56 2.75 1 0 8.16 -999 ? CH3 ACT A 141 >VAL^B 24 38.12 -8.20 0.23 37.33 -7.03 -1.49 37.72 -7.62 -0.63 3 0 11.62 -999 ? CH3 ACT A 141 >GLY^B 25 41.55 -9.71 -0.11 41.06 -9.77 0.55 41.31 -9.74 0.22 1 0 14.40 -999 ? CH3 ACT A 141 >GLY^B 26 41.38 -11.16 3.38 41.07 -10.42 3.24 41.23 -10.79 3.31 1 0 14.12 -999 ? CH3 ACT A 141 >VAL^B 27 40.28 -7.91 5.02 40.72 -5.83 4.61 40.50 -6.87 4.82 3 0 9.90 -999 ? CH3 ACT A 141 >ASN^B 28 37.34 -9.07 8.53 37.25 -10.98 7.59 37.30 -10.02 8.06 2 0 11.86 -999 ? CH3 ACT A 141 >LEU^B 29 35.15 -3.84 6.86 36.37 -2.94 5.34 35.76 -3.39 6.10 3 0 4.24 -999 ? CH3 ACT A 141 >GLY^B 30 33.63 -3.87 11.13 33.88 -3.16 10.76 33.75 -3.51 10.94 1 0 5.69 -999 ? O ACT A 141 >ARG^B 31 28.88 1.40 11.65 25.86 0.79 11.85 27.37 1.10 11.75 2 0 7.23 -999 ? O ACT A 141 >MET?B 32 30.81 -1.43 16.46 33.85 -2.96 15.22 32.33 -2.20 15.84 2 0 8.21 -999 ? O ACT A 141 >ALA^B 33 28.73 0.63 18.90 27.26 0.42 19.28 28.00 0.52 19.09 2 0 7.21 -999 ? OXT ACT B 141 >LEU^B 34 32.01 2.62 21.60 33.87 2.22 20.66 32.94 2.42 21.13 3 0 7.89 -999 ? CH3 ACT B 141 >ASP^B 35 28.33 1.35 25.89 26.64 1.85 24.68 27.49 1.60 25.28 2 0 9.33 -999 ? OXT ACT B 141 >LYS^B 36 32.31 2.97 27.98 37.44 4.45 24.60 34.88 3.71 26.29 2 0 11.32 -999 ? CH3 ACT B 141 >THR^B 37 32.61 3.83 31.64 31.19 3.20 33.14 31.90 3.51 32.39 2 0 16.77 -999 ? OXT ACT B 141 >PHE^B 38 36.33 6.97 31.00 36.90 6.87 28.27 36.62 6.92 29.63 3 0 14.23 -999 ? CH3 ACT B 141 >TYR^B 39 35.44 3.26 37.00 33.31 1.59 36.35 34.38 2.42 36.68 3 0 20.94 -999 ? CH3 ACT B 141 >GLY^B 40 38.54 7.78 39.01 37.95 8.16 38.55 38.25 7.97 38.78 1 0 23.49 -999 ? CH3 ACT B 141 >GLU^B 41 42.00 11.46 39.06 41.88 13.10 40.40 41.94 12.28 39.73 2 0 26.51 -999 ? CH3 ACT B 141 >LEU^B 42 38.31 10.62 33.47 37.36 11.23 31.59 37.84 10.92 32.53 3 0 17.43 -999 ? CH3 ACT B 141 >GLU^B 43 33.00 8.98 38.19 31.99 9.74 39.92 32.50 9.36 39.06 2 0 22.90 -999 ? CH3 ACT B 141 >ALA^B 44 32.19 9.42 33.06 32.94 10.43 32.11 32.57 9.93 32.58 2 0 15.37 -999 ? CH3 ACT B 141 >SER^B 46 30.65 7.57 26.79 32.68 6.49 26.13 31.67 7.03 26.46 2 0 9.60 -999 ? CH3 ACT B 141 >GLN^B 47 26.63 5.82 24.60 24.56 5.57 24.08 25.60 5.69 24.34 2 0 7.83 -999 ? OXT ACT B 141 >GLY^B 48 30.14 6.29 20.07 29.97 5.51 20.32 30.06 5.90 20.19 1 0 -3.70 -999 ? CH3 ACT B 141s >GLU^B 49 28.83 4.16 16.34 27.64 4.12 14.61 28.23 4.14 15.48 2 0 -3.56 -999 ? O ACT B 141s >MET?B 50 34.30 2.40 15.88 36.92 -0.61 17.55 35.61 0.90 16.72 2 0 10.73 -999 ? O ACT A 141 >LEU^B 51 35.14 2.27 11.23 33.38 3.33 10.59 34.26 2.80 10.91 3 0 -4.17 -999 ? O ACT A 141s >SER^B 52 37.82 -1.45 11.98 36.65 -3.34 12.83 37.24 -2.39 12.41 2 0 7.43 -999 ? CH3 ACT A 141 >ALA^B 53 39.77 -3.25 9.29 40.34 -2.42 8.15 40.06 -2.84 8.72 2 0 6.90 -999 ? CH3 ACT A 141 >MET?B 54 41.46 -6.51 10.29 39.69 -8.24 13.76 40.58 -7.38 12.03 2 0 12.35 -999 ? CH3 ACT A 141 >THR^B 55 43.79 -7.88 7.63 45.53 -6.64 7.75 44.66 -7.26 7.69 2 0 13.40 -999 ? CH3 ACT A 141 >ALA^B 56 44.84 -11.42 6.73 44.90 -11.96 5.29 44.87 -11.69 6.01 2 0 16.48 -999 ? CH3 ACT A 141 >VAL^B 57 48.16 -10.88 8.52 50.01 -10.20 7.62 49.08 -10.54 8.07 3 0 18.55 -999 ? CH3 ACT A 141 >LYS^B 58 48.22 -11.51 12.24 44.62 -14.42 14.86 46.42 -12.96 13.55 2 0 19.82 -999 ? CH3 ACT A 141 >GLY^B 59 48.88 -8.38 14.20 48.57 -8.31 13.46 48.73 -8.34 13.83 1 0 18.62 -999 ? CH3 ACT A 141 >SER^B 60 48.05 -5.96 11.34 50.13 -6.15 10.11 49.09 -6.05 10.73 2 0 17.54 -999 ? CH3 ACT A 141 >ALA^B 61 44.84 -3.97 11.52 44.03 -4.63 12.60 44.43 -4.30 12.06 2 0 12.44 -999 ? CH3 ACT A 141 >GLY^B 62 43.46 -0.41 11.81 42.88 -1.04 11.95 43.17 -0.73 11.88 1 0 10.51 -999 ? CH3 ACT A 141 >TYR^B 63 40.64 1.07 16.23 41.32 2.28 18.65 40.98 1.67 17.44 3 0 12.56 -999 ? CH3 ACT A 141 >VAL^B 64 39.05 4.65 14.13 38.90 5.30 12.03 38.98 4.98 13.08 3 0 9.00 -999 ? CH3 ACT A 141 >ALA^B 65 36.32 5.79 16.55 36.50 4.95 17.81 36.41 5.37 17.18 2 0 7.48 -999 ? CH3 ACT B 141 >ILE^B 66 33.86 9.85 16.77 33.84 11.20 16.09 33.85 10.53 16.43 3 0 -4.40 -999 ? CH3 ACT B 141s >GLU^B 67 34.76 8.28 22.80 35.62 6.79 24.09 35.19 7.53 23.45 2 0 9.11 -999 ? CH3 ACT B 141 >GLN^B 68 28.92 13.02 23.68 29.74 14.91 23.45 29.33 13.96 23.56 2 0 8.95 -999 ? CH3 ACT B 141 >VAL^B 69 32.06 11.56 26.88 34.08 11.01 27.51 33.07 11.28 27.20 3 0 10.86 -999 ? CH3 ACT B 141 >VAL^B 70 29.88 12.95 29.67 27.84 13.47 29.11 28.86 13.21 29.39 3 0 13.14 -999 ? CH3 ACT B 141 >GLY^B 71 30.93 13.15 33.28 31.15 13.84 32.92 31.04 13.50 33.10 1 0 16.80 -999 ? CH3 ACT B 141 >LYS^B 72 33.40 14.71 35.61 29.95 15.57 40.84 31.68 15.14 38.22 2 0 24.71 -999 ? CH3 ACT B 141 >LEU^B 73 37.58 15.94 33.82 39.48 15.51 32.92 38.53 15.73 33.37 3 0 19.69 -999 ? CH3 ACT B 141 >CYH^B 74 38.82 16.26 38.46 41.43 16.31 37.59 40.13 16.29 38.02 2 0 24.68 -999 ? CH3 ACT B 141 >GLY^B 75 35.44 16.99 39.93 35.56 17.17 39.18 35.50 17.08 39.55 1 0 24.90 -999 ? CH3 ACT B 141 >ARG^B 76 36.96 21.92 36.78 37.41 23.94 34.50 37.19 22.93 35.64 2 0 24.35 -999 ? CH3 ACT B 141 >GLN^B 77 28.58 17.90 34.96 28.51 15.77 34.74 28.54 16.84 34.85 2 0 19.07 -999 ? CH3 ACT B 141 >GLY^B 78 31.06 18.51 31.44 31.07 17.70 31.62 31.07 18.11 31.53 1 0 17.45 -999 ? CH3 ACT B 141 >SER^B 79 31.42 16.70 28.18 29.72 17.95 26.93 30.57 17.33 27.56 2 0 13.56 -999 ? CH3 ACT B 141 >PHE^B 80 35.85 15.50 26.79 36.79 13.51 28.48 36.32 14.50 27.63 3 0 13.62 -999 ? CH3 ACT B 141 >VAL^B 81 34.56 14.16 22.29 33.45 14.17 20.36 34.00 14.17 21.33 3 0 8.07 -999 ? CH3 ACT B 141 >LEU^B 82 37.69 10.62 22.94 38.78 10.75 24.80 38.23 10.68 23.87 3 0 10.85 -999 ? CH3 ACT B 141 >GLN^B 83 38.81 11.51 15.95 38.58 13.15 14.63 38.70 12.33 15.29 2 0 10.07 -999 ? CH3 ACT B 141 >HIS^B 84 39.54 6.35 19.71 38.57 6.18 21.57 39.05 6.26 20.64 3 0 9.99 -999 ? CH3 ACT B 141 >PHE^B 85 44.33 7.20 12.95 45.64 6.60 10.55 44.99 6.90 11.75 3 0 13.46 -999 ? CH3 ACT A 141 >GLY^B 86 44.93 3.25 15.65 44.66 3.35 14.84 44.80 3.30 15.25 1 0 14.11 -999 ? CH3 ACT A 141 >ILE^B 87 48.09 2.19 12.29 47.63 1.83 10.82 47.86 2.01 11.55 3 0 14.51 -999 ? CH3 ACT A 141 >MET?B 88 48.64 -1.97 14.44 47.04 -5.22 16.53 47.84 -3.59 15.48 2 0 17.01 -999 ? CH3 ACT A 141 >THR^B 89 51.57 -3.76 12.83 52.44 -2.72 11.20 52.01 -3.24 12.02 2 0 19.01 -999 ? CH3 ACT A 141 >ASP^B 90 54.64 -6.65 14.41 55.55 -6.34 12.53 55.09 -6.49 13.47 2 0 23.10 -999 ? CH3 ACT A 141 >GLY^B 91 50.69 -6.71 17.21 51.08 -6.05 16.97 50.89 -6.38 17.09 1 0 20.71 -999 ? CH3 ACT A 141 >GLN^B 92 53.46 -1.37 18.66 55.43 -0.88 19.18 54.45 -1.12 18.92 2 0 24.55 -999 ? CH3 ACT A 141 >ASN^B 93 47.72 -0.71 18.88 46.24 0.65 18.09 46.98 -0.03 18.49 2 0 16.42 -999 ? CH3 ACT A 141 >LEU^B 95 46.54 4.36 20.05 44.38 4.59 20.41 45.46 4.48 20.23 3 0 16.30 -999 ? CH3 ACT B 141 >HIS^B 96 46.51 10.86 17.42 46.41 12.90 17.90 46.46 11.88 17.66 3 0 16.81 -999 ? CH3 ACT B 141 >LEU^B 97 43.44 8.53 21.80 41.60 7.89 22.75 42.52 8.21 22.28 3 0 13.55 -999 ? CH3 ACT B 141 >GLU^B 98 42.81 14.48 19.07 43.89 15.85 17.88 43.35 15.16 18.47 2 0 15.71 -999 ? CH3 ACT B 141 >VAL^B 99 40.02 15.50 22.51 39.48 16.49 24.39 39.75 16.00 23.45 3 0 13.80 -999 ? CH3 ACT B 141 >VAL^B 100 38.41 17.13 19.47 37.06 16.43 17.89 37.74 16.78 18.68 3 0 11.40 -999 ? CH3 ACT B 141 >PRO^B 101 41.03 20.37 18.39 39.16 20.15 19.58 40.10 20.26 18.98 3 0 15.57 -999 ? CH3 ACT B 141 >HIS^B 102 37.08 25.02 19.82 38.61 26.40 19.46 37.84 25.71 19.64 3 0 19.03 -999 ? CH3 ACT B 141 >SER^B 103 34.23 19.79 21.84 35.63 17.77 22.22 34.93 18.78 22.03 2 0 11.94 -999 ? CH3 ACT B 141 >GLY^B 104 34.60 20.56 25.56 34.09 20.94 24.99 34.35 20.75 25.28 1 0 15.36 -999 ? CH3 ACT B 141 >ALA^B 105 31.35 21.74 27.16 30.13 21.21 26.44 30.74 21.48 26.80 2 0 15.70 -999 ? CH3 ACT B 141 >GLY^B 106 29.99 22.78 30.55 30.73 22.93 30.18 30.36 22.85 30.37 1 0 19.54 -999 ? CH3 ACT B 141 >GLU^B 107 31.54 23.06 35.33 31.76 22.64 37.38 31.65 22.85 36.35 2 0 24.71 -999 ? CH3 ACT B 141 >LEU^B 108 35.01 19.74 30.36 35.34 18.28 31.99 35.17 19.01 31.17 3 0 18.24 -999 ? CH3 ACT B 141 >THR^B 109 34.78 24.10 28.11 33.35 25.66 27.67 34.07 24.88 27.89 2 0 20.36 -999 ? CH3 ACT B 141 >GLY^B 110 38.29 24.69 26.68 38.05 23.97 26.88 38.17 24.33 26.78 1 0 20.50 -999 ? CH3 ACT B 141 >LEU^B 111 38.65 19.97 27.70 39.24 18.22 28.80 38.95 19.09 28.25 3 0 17.74 -999 ? CH3 ACT B 141 >TYR^B 112 44.92 20.58 24.47 47.08 19.68 22.93 46.00 20.13 23.70 3 0 20.82 -999 ? CH3 ACT B 141 >GLY^B 113 44.17 16.64 25.69 43.92 16.62 24.97 44.05 16.63 25.33 1 0 18.43 -999 ? CH3 ACT B 141 >THR^B 114 45.53 13.30 24.56 47.43 14.01 23.79 46.48 13.66 24.18 2 0 19.45 -999 ? CH3 ACT B 141 >MET?B 115 44.94 9.90 26.04 41.23 8.18 27.24 43.09 9.04 26.64 2 0 15.11 -999 ? CH3 ACT B 141 >ALA^B 116 46.92 6.69 26.11 48.33 6.71 26.58 47.62 6.70 26.34 2 0 20.71 -999 ? CH3 ACT B 141 >ILE^B 117 44.42 2.80 25.77 43.03 2.90 26.33 43.73 2.85 26.05 3 0 17.34 -999 ? CH3 ACT B 141 >SER^B 118 47.10 0.52 28.80 47.55 1.47 31.02 47.32 1.00 29.91 2 0 23.48 -999 ? CH3 ACT B 141 >ILE^B 119 45.75 -3.79 29.24 45.54 -4.95 28.61 45.65 -4.37 28.92 3 0 23.48 -999 ? CH3 ACT B 141 >GLU^B 120 48.57 -3.89 35.66 48.76 -2.60 37.34 48.66 -3.25 36.50 2 0 29.74 -999 ? CH3 ACT B 141 >ASN^B 121 45.95 -7.67 36.37 45.26 -9.45 37.38 45.60 -8.56 36.88 2 0 31.10 -999 ? CH3 ACT B 141 >GLY^B 122 43.13 -7.80 32.29 43.33 -7.13 32.65 43.23 -7.46 32.47 1 0 25.88 -999 ? CH3 ACT B 141 >GLN^B 123 41.37 -2.52 35.07 39.27 -2.50 34.76 40.32 -2.51 34.91 2 0 22.78 -999 ? CH3 ACT B 141 >HIS^B 124 41.14 -1.99 28.59 41.45 -3.31 26.99 41.30 -2.65 27.79 3 0 19.15 -999 ? CH3 ACT B 141 >PHE^B 125 44.65 0.98 34.15 44.36 -0.55 36.42 44.51 0.22 35.28 3 0 24.69 -999 ? CH3 ACT B 141 >TYR^B 126 41.66 6.77 31.80 40.67 7.77 34.19 41.17 7.27 33.00 3 0 19.44 -999 ? CH3 ACT B 141 >GLU^B 127 48.24 6.24 31.64 47.80 4.29 30.83 48.02 5.27 31.23 2 0 22.86 -999 ? CH3 ACT B 141 >PHE^B 128 42.59 12.47 29.82 41.08 14.37 28.46 41.84 13.42 29.14 3 0 17.55 -999 ? CH3 ACT B 141 >SER^B 129 47.10 14.37 29.74 49.03 13.02 29.44 48.07 13.69 29.59 2 0 23.10 -999 ? CH3 ACT B 141 >PHE^B 130 43.30 17.13 31.41 42.74 17.24 34.12 43.02 17.18 32.76 3 0 22.09 -999 ? CH3 ACT B 141 >CYH^B 131 44.85 21.21 30.12 46.50 22.15 28.14 45.68 21.68 29.13 2 0 24.05 -999 ? CH3 ACT B 141 >PHE^B 132 40.79 23.45 31.03 39.19 21.42 32.06 39.99 22.44 31.54 3 0 22.36 -999 ? CH3 ACT B 141 >GLU^B 133 42.39 25.17 24.55 44.31 24.95 23.75 43.35 25.06 24.15 2 0 22.75 -999 ? CH3 ACT B 141 >PRO^B 134 44.07 30.87 25.99 42.64 29.74 27.31 43.36 30.31 26.65 3 0 27.24 -999 ? CH3 ACT B 141 >ALA^B 135 38.83 31.47 28.15 38.13 31.55 29.52 38.48 31.51 28.83 2 0 27.35 -999 ? CH3 ACT B 141