REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-MAR-09 3GRD COMPND UNCHARACTERIZED NTF2-SUPERFAMILY PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS ATCC 10987; SOURCE 3 ORGANISM_TAXID: 222523; SOURCE 4 ATCC: 10987; SOURCE 5 GENE: BCE_0917, NP_977240.1; 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 1 8 HET MSE A 53 8 HET MSE A 73 16 HET MSE A 88 24 HET MSE A 131 8 HET MSE B 53 8 HET MSE B 73 16 HET MSE B 88 24 HET MSE B 131 8 HET ACT A 134 8 HET NA A 135 1 HET ACT B 134 8 HET NA B 135 1 SITE 1 AC1 8 GLU A 36 VAL A 56 PHE A 57 TYR A 89 SITE 1 AC2 6 GLY A 61 TRP A 64 HOH A 158 HOH A 253 SITE 1 AC3 7 GLU B 36 VAL B 56 PHE B 57 TYR B 89 SITE 1 AC4 6 GLU A 14 HOH A 182 HOH A 222 VAL B 77 >MET?A 1 -16.37 23.95 -11.56 -17.11 19.86 -11.51 -16.74 21.90 -11.54 2 0 23.18 -999 ? NA NA B 135 >PRO.A 2 -15.10 25.31 -7.63 -14.21 24.11 -9.33 -14.66 24.71 -8.48 3 0 23.83 -999 ? CH3BACT A 134 >LYS.A 3 -10.88 21.34 -8.74 -8.60 20.50 -13.53 -9.74 20.92 -11.13 2 0 25.10 -999 ? CH3BACT A 134 >ALA~A 4 -11.37 18.72 -6.05 -11.13 17.21 -6.22 -11.25 17.96 -6.14 2 0 17.63 -999 ? NA NA B 135 >ASN~A 5 -11.48 19.39 -1.29 -13.26 20.53 -1.17 -12.37 19.96 -1.23 2 0 16.63 -999 ? NA NA B 135 >LEU~A 6 -8.06 15.49 -2.28 -8.07 14.05 -0.68 -8.06 14.77 -1.48 3 0 13.83 -999 ? NA NA B 135 >GLU~A 7 -6.00 18.69 -7.90 -6.82 18.38 -9.87 -6.41 18.53 -8.88 2 0 21.94 -999 ? CH3BACT A 134 >ILE~A 8 -7.45 22.63 -3.82 -8.40 23.68 -3.93 -7.92 23.15 -3.88 3 0 16.22 -999 ? CH3BACT A 134 >ILE~A 9 -5.50 20.29 0.43 -5.55 21.37 1.34 -5.52 20.83 0.88 3 0 12.29 -999 ? OXTAACT A 134 >ARG~A 10 -3.07 14.93 -2.98 -1.14 13.59 -5.07 -2.10 14.26 -4.03 2 0 18.43 -999 ? OXTBACT A 134 >SER~A 11 -0.98 21.28 -4.47 -2.60 23.03 -5.01 -1.79 22.15 -4.74 2 0 14.58 -999 ? CH3BACT A 134 >THR.A 12 0.06 23.32 -1.42 -1.70 23.76 -0.24 -0.82 23.54 -0.83 2 0 9.83 -999 ? CH3BACT A 134 >TYR.A 13 1.15 20.02 1.90 -0.44 20.50 4.12 0.36 20.26 3.01 3 0 7.92 -999 ? OXTBACT A 134 >GLU.A 14 1.82 16.57 -2.77 3.00 15.41 -1.47 2.41 15.99 -2.12 2 0 -14.07 -999 ? OXTBACT A 134s >GLY.A 15 5.71 20.80 -5.14 5.77 20.81 -4.32 5.74 20.80 -4.73 1 0 14.86 -999 ? OXTAACT A 134 >SER~A 16 8.71 22.98 -4.44 8.83 24.61 -6.20 8.77 23.79 -5.32 2 0 13.32 -999 ? NA NA A 135 >ALA~A 17 8.32 25.79 -1.98 9.44 26.44 -1.12 8.88 26.11 -1.55 2 0 8.37 -999 ? NA NA A 135 >SER~A 18 7.78 28.22 -4.84 9.97 29.07 -5.40 8.88 28.64 -5.12 2 0 11.07 -999 ? NA NA A 135 >SER~A 19 4.93 26.34 -6.52 5.30 23.96 -6.76 5.11 25.15 -6.64 2 0 15.52 -999 ? CH3BACT A 134 >ASN~A 20 4.10 24.78 -1.99 4.55 22.71 -2.15 4.32 23.75 -2.07 2 0 11.33 -999 ? OXTAACT A 134 >ALA~A 21 3.25 29.10 -2.33 4.42 30.03 -2.04 3.84 29.57 -2.18 2 0 10.84 -999 ? CH3BACT A 134 >LYS~A 22 1.69 30.04 -5.66 4.58 32.84 -10.56 3.14 31.44 -8.11 2 0 18.41 -999 ? NA NA A 135 >HIS~A 23 -0.06 25.34 -6.63 0.85 24.59 -8.36 0.39 24.96 -7.50 3 0 15.88 -999 ? CH3BACT A 134 >LEU~A 24 -0.79 28.31 -0.57 -1.43 28.31 1.54 -1.11 28.31 0.48 3 0 8.47 -999 ? CH3BACT A 134 >ALA~A 25 -2.11 31.99 -2.66 -0.99 32.89 -3.19 -1.55 32.44 -2.92 2 0 13.15 -999 ? CH3AACT A 134 >GLU~A 26 -5.24 30.04 -7.77 -6.11 31.82 -8.48 -5.68 30.93 -8.13 2 0 19.22 -999 ? CH3AACT A 134 >ALA~A 27 -6.62 28.93 -3.30 -6.20 27.48 -2.98 -6.41 28.21 -3.14 2 0 13.98 -999 ? CH3BACT A 134 >LEU^A 28 -5.89 31.92 0.48 -4.45 31.24 1.95 -5.17 31.58 1.22 3 0 11.03 -999 ? CH3AACT A 134 >SER^A 29 -10.32 32.77 0.28 -12.54 33.12 1.26 -11.43 32.95 0.77 2 0 17.28 -999 ? CH3AACT A 134 >GLU^A 30 -11.12 37.60 -1.37 -9.18 37.99 -2.07 -10.15 37.79 -1.72 2 0 18.71 -999 ? CH3AACT A 134 >LYS^A 31 -12.07 35.67 4.24 -17.53 32.44 3.79 -14.80 34.06 4.01 2 0 20.81 -999 ? CH3AACT A 134 >VAL^A 32 -9.67 32.88 5.30 -7.59 32.29 4.74 -8.63 32.59 5.02 3 0 12.44 -999 ? CH3AACT A 134 >GLU^A 33 -9.92 32.42 11.45 -11.42 31.77 12.80 -10.67 32.10 12.13 2 0 14.34 -999 ? O BACT A 134 >TRP^A 34 -2.45 30.15 9.57 -2.17 28.35 6.08 -2.31 29.25 7.82 3 0 4.88 -999 ? CH3AACT A 134 >THR^A 35 -4.76 29.43 13.20 -6.23 29.22 14.77 -5.50 29.33 13.99 2 0 9.53 -999 ? O BACT A 134 >GLU^A 36 0.34 29.79 12.61 1.22 28.20 11.56 0.78 29.00 12.08 2 0 -2.76 -999 ? O AACT A 134s >ALA.A 37 -0.94 26.52 17.45 -0.24 25.17 17.57 -0.59 25.85 17.51 2 0 7.69 -999 ? O BACT A 134 >GLU.A 38 -1.11 29.56 22.88 -2.33 29.43 24.61 -1.72 29.50 23.75 2 0 15.42 -999 ? O BACT A 134 >GLY.A 39 2.72 27.03 21.58 2.54 27.18 20.79 2.63 27.10 21.19 1 0 11.23 -999 ? O AACT A 134 >PHE.A 40 4.30 26.80 15.56 5.79 26.54 13.23 5.04 26.67 14.39 3 0 4.50 -999 ? O AACT A 134 >PRO.A 41 7.78 29.16 16.31 6.13 29.77 17.69 6.96 29.47 17.00 3 0 8.25 -999 ? O AACT A 134 >TYR.A 42 5.66 31.89 13.44 8.39 31.72 12.95 7.02 31.81 13.20 3 0 7.20 -999 ? O AACT A 134 >GLY.A 43 0.83 31.04 17.31 1.06 31.75 17.01 0.95 31.40 17.16 1 0 8.58 -999 ? O AACT A 134 >GLY^A 44 -2.31 33.06 16.76 -2.30 32.37 16.25 -2.30 32.72 16.50 1 0 10.49 -999 ? O BACT A 134 >THR^A 45 -5.23 33.50 14.41 -7.23 32.73 14.69 -6.23 33.11 14.55 2 0 11.93 -999 ? O BACT A 134 >TYR^A 46 -2.25 35.10 11.62 -0.38 34.87 13.63 -1.32 34.98 12.62 3 0 9.52 -999 ? CH3AACT A 134 >ILE.A 47 -8.69 37.47 9.50 -9.72 36.44 9.63 -9.20 36.95 9.57 3 0 14.97 -999 ? CH3AACT A 134 >GLY~A 48 -6.63 37.15 5.28 -6.14 36.76 5.76 -6.38 36.95 5.52 1 0 13.55 -999 ? CH3AACT A 134 >VAL~A 49 -3.59 36.29 3.20 -3.04 36.47 1.06 -3.31 36.38 2.13 3 0 12.28 -999 ? CH3AACT A 134 >GLU~A 50 -0.90 41.87 4.20 -1.46 43.88 4.05 -1.18 42.88 4.13 2 0 17.54 -999 ? CH3AACT A 134 >ALA~A 51 -1.66 38.65 7.75 -2.91 38.75 8.66 -2.28 38.70 8.20 2 0 12.56 -999 ? CH3AACT A 134 >ILE~A 52 -1.73 34.03 6.26 -2.58 32.93 6.02 -2.16 33.48 6.14 3 0 7.86 -999 ? CH3AACT A 134 >MET?A 53 2.16 35.84 5.01 2.06 33.91 2.31 2.11 34.87 3.66 2 0 8.94 -999 ? CH3AACT A 134 >GLU~A 54 3.53 40.61 8.78 2.63 42.44 9.38 3.08 41.53 9.08 2 0 15.24 -999 ? CH3AACT A 134 >ASN~A 55 1.76 36.58 11.43 1.34 38.62 11.85 1.55 37.60 11.64 2 0 11.95 -999 ? CH3AACT A 134 >VAL~A 56 3.53 32.87 9.36 1.87 31.50 9.73 2.70 32.18 9.55 3 0 -5.14 -999 ? CH3AACT A 134s >PHE~A 57 3.45 30.69 4.67 1.71 28.55 4.86 2.58 29.62 4.77 3 0 -4.26 -999 ? CH3AACT A 134s >SER~A 58 7.41 35.10 5.78 8.17 37.41 5.96 7.79 36.25 5.87 2 0 9.92 -999 ? NA NA A 135 >ARG~A 59 7.28 35.97 12.08 8.25 36.12 15.01 7.77 36.05 13.54 2 0 11.87 -999 ? O AACT A 134 >LEU~A 60 8.03 29.44 7.78 6.68 28.25 9.02 7.35 28.85 8.40 3 0 5.27 -999 ? O AACT A 134 >GLY~A 61 11.18 31.57 5.32 11.26 31.79 6.11 11.22 31.68 5.71 1 0 -3.74 -999 ? NA NA A 135s >SER~A 62 13.29 34.17 7.07 11.94 35.71 8.41 12.62 34.94 7.74 2 0 7.40 -999 ? NA NA A 135 >GLU~A 63 12.54 34.20 11.73 11.31 34.55 13.41 11.93 34.38 12.57 2 0 10.38 -999 ? NA NA A 135 >TRP^A 64 11.76 29.30 10.84 12.35 26.77 13.75 12.06 28.03 12.29 3 0 -8.14 -999 ? NA NA A 135s >ASN^A 65 18.24 26.73 6.78 19.54 28.36 7.22 18.89 27.55 7.00 2 0 5.88 -999 ? NA NA A 135 >ASP^A 66 15.82 23.59 4.41 17.39 24.23 3.21 16.61 23.91 3.81 2 0 6.49 -999 ? NA NA A 135 >TYR^A 67 9.88 25.48 8.31 8.13 24.62 10.32 9.00 25.05 9.32 3 0 6.14 -999 ? OXTBACT A 134 >ALA^A 69 6.12 20.27 5.77 4.85 21.16 5.82 5.48 20.72 5.79 2 0 5.24 -999 ? OXTBACT A 134 >SER^A 70 6.04 16.72 4.47 7.08 14.70 3.73 6.56 15.71 4.10 2 0 12.17 -999 ? OXTBACT A 134 >VAL^A 71 2.67 14.98 4.43 0.75 15.85 3.88 1.71 15.41 4.16 3 0 10.66 -999 ? OXTBACT A 134 >ASN^A 72 3.27 10.56 6.33 2.46 11.05 8.20 2.87 10.81 7.26 2 0 13.85 -999 ? OXTBACT A 134 >MET?A 73 -1.22 10.97 4.87 -2.67 7.72 4.98 -1.94 9.34 4.92 2 0 12.35 -999 ? NA NA B 135 >TYR^A 74 -2.93 14.36 1.53 -0.84 15.99 0.77 -1.88 15.17 1.15 3 0 13.32 -999 ? OXTBACT A 134 >HIS^A 75 -6.79 11.42 6.84 -5.47 10.07 7.74 -6.13 10.75 7.29 3 0 9.78 -999 ? NA NA B 135 >GLU.A 76 -10.51 13.07 0.59 -11.43 12.30 -1.18 -10.97 12.69 -0.29 2 0 10.78 -999 ? NA NA B 135 >VAL.A 77 -13.79 13.84 5.65 -13.90 14.89 7.53 -13.85 14.36 6.59 3 0 8.29 -999 ? NA NA B 135 >SER.A 78 -16.91 12.03 4.38 -16.59 9.61 4.76 -16.75 10.82 4.57 2 0 4.54 -999 ? NA NA B 135 >GLY.A 79 -19.64 14.44 3.32 -18.92 14.68 3.56 -19.28 14.56 3.44 1 0 10.33 -999 ? NA NA B 135 >ASP.A 81 -15.87 21.37 2.05 -17.22 21.06 0.48 -16.55 21.21 1.26 2 0 16.48 -999 ? NA NA B 135 >VAL^A 82 -12.57 19.26 5.12 -13.02 19.42 7.27 -12.79 19.34 6.19 3 0 13.37 -999 ? NA NA B 135 >ILE^A 83 -8.37 18.32 3.08 -8.48 17.23 2.16 -8.43 17.77 2.62 3 0 13.96 -999 ? NA NA B 135 >ILE^A 84 -7.56 15.92 8.38 -8.14 15.87 9.66 -7.85 15.89 9.02 3 0 12.12 -999 ? NA NA B 135 >ALA^A 85 -3.15 16.15 6.61 -2.41 17.16 5.76 -2.78 16.66 6.18 2 0 9.87 -999 ? OXTBACT A 134 >GLU^A 86 -2.33 12.48 10.11 -2.39 10.45 10.67 -2.36 11.46 10.39 2 0 13.58 -999 ? NA NA B 135 >GLY^A 87 2.84 15.00 8.44 2.72 15.12 9.23 2.78 15.06 8.84 1 0 9.88 -999 ? OXTBACT A 134 >MET?A 88 6.30 15.96 9.68 8.33 14.63 12.17 7.32 15.30 10.92 2 0 12.03 -999 ? OXTBACT A 134 >TYR^A 89 6.38 21.10 10.70 4.01 22.54 10.63 5.20 21.82 10.67 3 0 -4.20 -999 ? OXTBACT A 134s >SER^A 90 11.77 19.72 9.52 12.24 18.79 7.31 12.00 19.26 8.41 2 0 11.28 -999 ? OXTBACT A 134 >GLY^A 91 14.12 22.69 9.40 14.38 22.14 10.01 14.25 22.41 9.71 1 0 8.53 -999 ? NA NA A 135 >VAL^A 92 17.10 24.43 10.92 19.18 24.00 10.50 18.14 24.21 10.71 3 0 9.01 -999 ? NA NA A 135 >TYR^A 93 15.73 28.86 15.08 14.67 31.22 16.10 15.20 30.04 15.59 3 0 10.91 -999 ? NA NA A 135 >LYS.A 94 19.01 30.15 11.68 17.99 31.68 6.22 18.50 30.92 8.95 2 0 4.31 -999 ? NA NA A 135 >ASP.A 95 18.98 32.69 15.87 18.41 34.51 15.03 18.70 33.60 15.45 2 0 12.03 -999 ? NA NA A 135 >THR.A 96 20.96 28.60 16.74 19.16 27.96 17.71 20.06 28.28 17.22 2 0 13.96 -999 ? NA NA A 135 >GLY.A 97 21.85 26.32 13.83 21.32 26.15 14.40 21.59 26.24 14.11 1 0 12.27 -999 ? NA NA A 135 >LYS.A 98 19.78 23.57 15.45 20.32 24.48 21.70 20.05 24.03 18.58 2 0 18.76 -999 ? NA NA A 135 >SER^A 99 17.75 21.06 13.44 19.46 20.17 11.89 18.61 20.62 12.66 2 0 13.02 -999 ? NA NA A 135 >PHE^A 100 12.42 21.32 14.31 10.57 22.36 12.55 11.49 21.84 13.43 3 0 10.13 -999 ? O AACT A 134 >GLU^A 101 13.06 15.70 12.03 13.54 13.69 11.57 13.30 14.69 11.80 2 0 15.67 -999 ? OXTBACT A 134 >ALA^A 102 8.05 17.64 14.66 7.80 19.06 15.22 7.92 18.35 14.94 2 0 9.86 -999 ? OXTBACT A 134 >GLU^A 103 5.27 13.49 14.07 4.62 11.74 14.96 4.94 12.62 14.52 2 0 12.09 -999 ? O BACT B 134 >PHE^A 104 2.32 18.92 10.37 2.58 18.52 7.63 2.45 18.72 9.00 3 0 6.16 -999 ? OXTBACT A 134 >VAL^A 105 -1.82 17.69 11.70 -3.49 16.36 12.28 -2.65 17.03 11.99 3 0 9.88 -999 ? O BACT A 134 >HIS^A 106 -1.25 21.36 8.57 0.71 22.07 8.70 -0.27 21.71 8.63 3 0 -4.47 -999 ? OXTBACT A 134s >VAL^A 107 -7.14 20.75 9.34 -8.53 20.08 10.88 -7.83 20.42 10.11 3 0 10.67 -999 ? O BACT A 134 >TRP^A 108 -5.33 21.08 5.16 -3.63 24.40 3.94 -4.48 22.74 4.55 3 0 8.62 -999 ? O BACT A 134 >GLN^A 109 -12.36 23.39 7.83 -13.33 23.95 9.56 -12.85 23.67 8.70 2 0 14.81 -999 ? O BACT A 134 >LEU^A 110 -12.49 24.04 0.82 -10.59 23.02 0.48 -11.54 23.53 0.65 3 0 16.07 -999 ? CH3AACT A 134 >GLU^A 111 -17.10 27.52 2.60 -17.77 29.17 3.67 -17.43 28.34 3.14 2 0 20.43 -999 ? O BACT A 134 >ASN.A 112 -17.62 26.98 -3.65 -18.07 26.95 -5.72 -17.84 26.97 -4.69 2 0 24.56 -999 ? CH3AACT A 134 >GLY.A 113 -12.94 25.41 -3.92 -13.12 25.91 -3.36 -13.03 25.66 -3.64 1 0 19.46 -999 ? CH3AACT A 134 >LYS^A 114 -11.48 28.18 -1.76 -9.51 31.27 -5.74 -10.49 29.72 -3.75 2 0 18.65 -999 ? CH3AACT A 134 >ILE^A 115 -8.22 27.48 1.76 -7.02 26.89 1.94 -7.62 27.19 1.85 3 0 11.66 -999 ? CH3AACT A 134 >VAL^A 116 -11.73 29.32 4.34 -13.80 28.84 3.86 -12.77 29.08 4.10 3 0 15.57 -999 ? CH3AACT A 134 >LYS^A 117 -10.05 27.86 7.46 -14.31 29.19 10.63 -12.18 28.52 9.05 2 0 16.02 -999 ? O BACT A 134 >PHE^A 118 -4.23 26.19 8.07 -1.84 24.93 8.73 -3.03 25.56 8.40 3 0 -4.70 -999 ? O BACT A 134s >LYS^A 119 -5.66 25.08 11.84 -8.27 24.13 17.46 -6.97 24.61 14.65 2 0 12.25 -999 ? O BACT A 134 >GLN^A 120 0.27 24.03 13.15 1.75 25.48 13.64 1.01 24.75 13.40 2 0 -3.61 -999 ? O BACT A 134s >TYR^A 121 -4.02 20.27 15.88 -6.71 20.90 16.23 -5.36 20.58 16.06 3 0 10.42 -999 ? O BACT A 134 >VAL^A 122 2.06 20.52 16.11 3.42 22.24 15.71 2.74 21.38 15.91 3 0 7.48 -999 ? O BACT A 134 >ASP~A 123 5.25 17.64 18.31 6.16 16.74 19.99 5.71 17.19 19.15 2 0 11.63 -999 ? O BACT B 134 >SER~A 124 5.64 22.43 19.50 3.93 23.00 21.07 4.78 22.72 20.29 2 0 11.31 -999 ? O AACT A 134 >HIS~A 125 9.09 20.12 24.13 10.71 19.97 25.44 9.90 20.04 24.79 3 0 15.01 -999 ? O AACT B 134 >LEU~A 126 10.24 18.85 18.80 10.38 16.82 19.67 10.31 17.84 19.23 3 0 14.38 -999 ? O AACT A 134 >VAL~A 127 10.19 23.30 17.59 8.71 24.02 16.17 9.45 23.66 16.88 3 0 9.57 -999 ? O AACT A 134 >ARG~A 128 8.75 27.67 21.50 7.21 30.26 21.35 7.98 28.97 21.43 2 0 12.33 -999 ? O AACT A 134 >GLU~A 129 13.21 21.30 23.15 14.30 21.83 24.86 13.76 21.57 24.01 2 0 18.94 -999 ? O AACT A 134 >ALA~A 130 15.56 24.12 18.32 15.02 23.79 16.91 15.29 23.96 17.62 2 0 13.62 -999 ? NA NA A 135 >MET?A 131 15.18 27.82 19.15 11.14 28.70 18.00 13.16 28.26 18.58 2 0 11.34 -999 ? O AACT A 134 >LYS~A 132 17.09 27.67 22.44 14.65 24.34 27.16 15.87 26.01 24.80 2 0 20.53 -999 ? O AACT A 134 >SER~A 133 20.67 28.82 22.45 20.26 31.21 22.55 20.47 30.01 22.50 2 0 18.83 -999 ? NA NA A 135 >PRO~B 2 -21.34 -4.49 14.27 -22.62 -4.22 16.13 -21.98 -4.36 15.20 3 0 15.14 -999 ? NA NA B 135 >ALA~B 4 -20.65 2.24 15.04 -21.41 3.48 14.60 -21.03 2.86 14.82 2 0 10.44 -999 ? NA NA B 135 >ASN~B 5 -15.97 3.10 13.99 -15.40 1.09 13.51 -15.68 2.09 13.75 2 0 8.25 -999 ? NA NA B 135 >LEU~B 6 -18.71 7.67 14.93 -18.81 9.84 15.02 -18.76 8.75 14.97 3 0 9.29 -999 ? NA NA B 135 >GLU~B 7 -21.89 4.54 19.96 -23.75 3.49 19.54 -22.82 4.01 19.75 2 0 15.66 -999 ? NA NA B 135 >ILE~B 8 -16.38 2.37 19.37 -16.01 1.01 19.15 -16.19 1.69 19.26 3 0 13.11 -999 ? NA NA B 135 >ILE~B 9 -13.90 6.98 18.65 -12.57 6.58 18.81 -13.24 6.78 18.73 3 0 11.83 -999 ? NA NA B 135 >ARG~B 10 -19.75 10.39 19.09 -20.77 12.94 20.45 -20.26 11.67 19.77 2 0 16.23 -999 ? NA NA B 135 >SER~B 11 -17.48 6.45 24.28 -17.04 4.06 23.91 -17.26 5.25 24.10 2 0 14.50 -999 ? CH3AACT B 134 >THR~B 12 -13.82 6.77 25.28 -12.53 6.12 23.60 -13.17 6.44 24.44 2 0 9.72 -999 ? CH3AACT B 134 >TYR~B 13 -12.80 11.30 23.85 -10.67 11.13 22.07 -11.73 11.22 22.96 3 0 7.89 -999 ? OXTAACT B 134 >GLU~B 14 -18.51 12.07 23.93 -17.98 14.10 23.99 -18.24 13.09 23.96 2 0 13.90 -999 ? OXTAACT B 134 >GLY~B 15 -18.73 9.93 29.80 -17.94 10.27 29.76 -18.34 10.10 29.78 1 0 15.04 -999 ? OXTAACT B 134 >SER~B 16 -17.24 9.72 33.27 -17.99 7.60 34.12 -17.61 8.66 33.70 2 0 16.31 -999 ? CH3AACT B 134 >ALA~B 17 -13.60 8.79 33.69 -12.62 9.26 34.71 -13.11 9.02 34.20 2 0 12.19 -999 ? CH3AACT B 134 >SER~B 18 -14.64 5.28 34.72 -16.71 5.13 36.03 -15.67 5.20 35.37 2 0 16.75 -999 ? CH3AACT B 134 >SER~B 19 -17.03 4.72 31.80 -18.28 6.74 31.36 -17.66 5.73 31.58 2 0 15.58 -999 ? CH3AACT B 134 >ASN~B 20 -13.77 7.57 29.54 -15.01 9.21 29.08 -14.39 8.39 29.31 2 0 11.44 -999 ? OXTAACT B 134 >ALA~B 21 -11.67 3.83 30.67 -11.09 3.88 32.06 -11.38 3.86 31.36 2 0 10.87 -999 ? CH3AACT B 134 >LYS~B 22 -13.85 0.72 30.56 -17.22 -3.26 32.14 -15.53 -1.27 31.35 2 0 19.43 -999 ? CH3AACT B 134 >HIS~B 23 -17.25 2.82 27.14 -19.23 3.03 27.80 -18.24 2.93 27.47 3 0 15.90 -999 ? CH3AACT B 134 >LEU~B 24 -10.45 3.05 26.39 -8.66 3.75 25.31 -9.55 3.40 25.85 3 0 8.41 -999 ? CH3AACT B 134 >ALA~B 25 -10.24 -1.27 27.35 -10.20 -1.64 28.83 -10.22 -1.45 28.09 2 0 13.12 -999 ? CH3AACT B 134 >GLU~B 26 -15.10 -3.29 27.49 -17.05 -2.58 28.04 -16.07 -2.93 27.76 2 0 18.02 -999 ? CH3AACT B 134 >ALA~B 27 -12.31 -1.77 22.35 -12.83 -0.36 21.94 -12.57 -1.06 22.15 2 0 14.07 -999 ? CH3AACT B 134 >LEU^B 28 -7.51 -1.79 23.31 -6.78 0.16 23.95 -7.14 -0.82 23.63 3 0 11.19 -999 ? CH3AACT B 134 >SER^B 29 -7.06 -4.82 19.99 -6.16 -5.84 18.01 -6.61 -5.33 19.00 2 0 17.61 -999 ? CH3AACT B 134 >GLU^B 30 -4.35 -9.39 22.69 -4.01 -11.41 22.34 -4.18 -10.40 22.52 2 0 21.32 -999 ? CH3AACT B 134 >LYS^B 31 -1.58 -5.62 19.60 -0.14 -10.96 16.74 -0.86 -8.29 18.17 2 0 22.89 -999 ? CH3BACT B 134 >VAL^B 32 -2.90 -2.02 19.45 -3.92 -0.72 20.94 -3.41 -1.37 20.19 3 0 12.50 -999 ? CH3AACT B 134 >GLU^B 33 1.69 1.16 16.93 2.41 1.38 15.00 2.05 1.27 15.96 2 0 14.35 -999 ? O BACT B 134 >TRP^B 34 -0.96 5.53 23.25 -4.85 5.38 23.65 -2.90 5.46 23.45 3 0 5.04 -999 ? CH3BACT B 134 >THR^B 35 1.73 6.59 19.97 2.94 6.76 18.18 2.34 6.68 19.07 2 0 9.43 -999 ? O BACT B 134 >GLU^B 36 1.43 8.71 24.60 -0.34 9.79 24.97 0.55 9.25 24.78 2 0 -2.71 -999 ? O BACT B 134s >ALA~B 37 3.78 12.58 20.66 3.21 14.02 20.62 3.49 13.30 20.64 2 0 7.81 -999 ? O BACT B 134 >GLU~B 38 9.98 12.81 20.27 11.35 13.07 18.74 10.67 12.94 19.51 2 0 15.43 -999 ? O BACT B 134 >GLY~B 39 7.52 16.08 22.81 6.98 15.50 22.96 7.25 15.79 22.89 1 0 11.36 -999 ? O AACT B 134 >PHE~B 40 2.36 14.29 25.78 0.23 14.29 27.56 1.30 14.29 26.67 3 0 4.64 -999 ? O AACT B 134 >PRO~B 41 4.26 14.85 29.61 5.71 14.11 28.06 4.99 14.48 28.83 3 0 8.37 -999 ? O AACT B 134 >TYR~B 42 3.25 10.46 29.82 2.80 11.88 32.17 3.02 11.17 31.00 3 0 7.25 -999 ? O AACT B 134 >GLY~B 43 6.03 10.21 24.30 6.18 9.68 24.88 6.10 9.95 24.59 1 0 8.63 -999 ? O AACT B 134 >GLY^B 44 6.64 6.91 22.63 5.87 7.16 22.50 6.25 7.04 22.56 1 0 10.38 -999 ? O BACT B 134 >THR^B 45 4.89 3.97 20.99 4.68 3.59 18.89 4.79 3.78 19.94 2 0 11.81 -999 ? O BACT B 134 >TYR^B 46 3.45 3.06 25.03 4.97 5.18 26.02 4.21 4.12 25.52 3 0 9.49 -999 ? CH3BACT B 134 >ILE^B 47 2.83 -2.99 21.35 2.53 -2.81 20.02 2.68 -2.90 20.68 3 0 15.02 -999 ? CH3BACT B 134 >GLY~B 48 -1.05 -3.45 23.94 -0.81 -2.70 24.11 -0.93 -3.07 24.03 1 0 13.45 -999 ? CH3BACT B 134 >VAL~B 49 -3.22 -2.27 26.82 -4.94 -3.12 27.93 -4.08 -2.70 27.37 3 0 12.29 -999 ? CH3AACT B 134 >GLU~B 50 0.65 -4.97 31.02 1.42 -6.94 31.00 1.04 -5.95 31.01 2 0 17.85 -999 ? CH3BACT B 134 >ALA~B 51 1.96 -0.94 28.29 2.86 -1.22 27.06 2.41 -1.08 27.67 2 0 12.55 -999 ? CH3BACT B 134 >ILE~B 52 -1.70 1.76 26.57 -2.44 1.96 25.43 -2.07 1.86 26.00 3 0 7.84 -999 ? CH3BACT B 134 >MET?B 53 -1.79 1.80 31.09 -5.09 1.78 30.70 -3.44 1.79 30.90 2 0 9.02 -999 ? CH3AACT B 134 >GLU~B 54 3.73 0.82 33.72 5.08 -0.73 33.96 4.40 0.04 33.84 2 0 15.44 -999 ? CH3BACT B 134 >ASN~B 55 4.07 3.89 29.33 5.45 2.36 29.73 4.76 3.12 29.53 2 0 12.01 -999 ? CH3BACT B 134 >VAL~B 56 0.45 6.68 29.75 0.06 6.99 27.62 0.25 6.84 28.69 3 0 -5.22 -999 ? CH3BACT B 134s >PHE~B 57 -4.69 6.07 30.02 -5.76 6.73 27.53 -5.23 6.40 28.78 3 0 -4.25 -999 ? CH3AACT B 134s >SER~B 58 -1.45 5.79 35.08 0.68 4.68 35.03 -0.39 5.23 35.06 2 0 10.83 -999 ? CH3BACT B 134 >ARG~B 59 4.33 7.88 33.33 6.90 9.54 33.42 5.62 8.71 33.38 2 0 11.92 -999 ? O AACT B 134 >LEU~B 60 -2.77 10.97 32.41 -2.40 11.63 30.35 -2.59 11.30 31.38 3 0 5.29 -999 ? O AACT B 134 >GLY~B 61 -3.67 10.17 36.80 -2.87 10.39 36.73 -3.27 10.28 36.77 1 0 10.50 -999 ? CH3BACT B 134 >SER~B 62 -0.73 10.30 39.19 1.22 9.05 38.39 0.25 9.67 38.79 2 0 12.98 -999 ? CH3BACT B 134 >GLU~B 63 3.17 11.94 37.14 4.76 11.73 35.78 3.96 11.83 36.46 2 0 11.99 -999 ? O AACT B 134 >TRP^B 64 -0.17 14.55 34.50 0.90 18.01 33.00 0.37 16.28 33.75 3 0 9.45 -999 ? O AACT B 134 >ASN^B 65 -4.83 17.84 40.18 -4.12 16.99 41.99 -4.48 17.41 41.08 2 0 16.93 -999 ? O AACT B 134 >ASP^B 66 -8.57 18.14 37.28 -9.31 18.08 39.23 -8.94 18.11 38.25 2 0 15.66 -999 ? OXTAACT B 134 >TYR^B 67 -4.42 15.06 32.06 -3.26 15.63 29.61 -3.84 15.34 30.84 3 0 6.22 -999 ? OXTAACT B 134 >ALA^B 69 -9.43 15.58 27.32 -8.89 14.34 26.71 -9.16 14.96 27.01 2 0 5.26 -999 ? OXTAACT B 134 >SER^B 70 -12.43 17.25 25.74 -12.77 18.52 27.76 -12.60 17.89 26.75 2 0 10.93 -999 ? OXTAACT B 134 >VAL^B 71 -13.33 16.80 22.07 -13.25 14.89 20.94 -13.29 15.85 21.51 3 0 10.66 -999 ? OXTAACT B 134 >ASN^B 72 -14.18 21.11 20.06 -12.37 21.22 18.98 -13.27 21.16 19.52 2 0 14.08 -999 ? OXTAACT B 134 >MET?B 73 -15.12 17.78 16.76 -17.22 19.34 14.22 -16.17 18.56 15.49 2 0 15.25 -999 ? NA NA B 135 >TYR^B 74 -15.85 12.90 17.56 -15.71 12.59 20.33 -15.78 12.74 18.94 3 0 13.31 -999 ? OXTAACT B 134 >HIS^B 75 -13.02 15.59 11.59 -12.90 17.64 11.97 -12.96 16.61 11.78 3 0 11.65 -999 ? NA NA B 135 >GLU^B 76 -17.27 9.55 10.96 -19.28 8.98 10.52 -18.28 9.26 10.74 2 0 6.40 -999 ? NA NA B 135 >VAL~B 77 -12.53 9.74 7.11 -10.35 9.94 7.31 -11.44 9.84 7.21 3 0 -4.97 -999 ? NA NA B 135s >SER~B 78 -13.68 8.73 3.60 -14.48 9.09 1.36 -14.08 8.91 2.48 2 0 6.39 -999 ? NA NA B 135 >GLY~B 79 -12.36 5.37 2.47 -12.30 5.59 3.24 -12.33 5.48 2.85 1 0 5.18 -999 ? NA NA B 135 >LYS~B 80 -10.86 4.43 5.84 -7.08 8.65 4.15 -8.97 6.54 4.99 2 0 -8.56 -999 ? NA NA B 135s >ASP~B 81 -11.72 1.57 9.57 -12.71 0.27 8.16 -12.22 0.92 8.86 2 0 6.31 -999 ? NA NA B 135 >VAL^B 82 -10.36 6.20 10.79 -8.35 6.84 10.15 -9.35 6.52 10.47 3 0 6.41 -999 ? NA NA B 135 >ILE^B 83 -12.77 8.18 14.41 -14.16 8.48 14.08 -13.47 8.33 14.25 3 0 7.67 -999 ? NA NA B 135 >ILE^B 84 -9.42 12.68 12.69 -8.24 13.01 11.88 -8.83 12.85 12.29 3 0 10.39 -999 ? NA NA B 135 >ALA^B 85 -10.84 13.94 17.05 -11.01 13.18 18.35 -10.92 13.56 17.70 2 0 10.02 -999 ? OXTAACT B 134 >GLU^B 86 -9.81 18.67 15.18 -10.49 20.30 14.06 -10.15 19.49 14.62 2 0 13.67 -999 ? O BACT A 134 >GLY^B 87 -9.87 18.56 21.21 -9.21 18.86 20.89 -9.54 18.71 21.05 1 0 9.81 -999 ? OXTAACT B 134 >MET?B 88 -8.36 20.36 24.17 -7.05 23.55 24.54 -7.71 21.95 24.35 2 0 12.09 -999 ? OXTAACT B 134 >TYR^B 89 -4.76 17.29 26.36 -4.16 14.92 25.02 -4.46 16.10 25.69 3 0 -4.29 -999 ? OXTAACT B 134s >SER^B 90 -6.36 20.74 30.53 -8.73 20.76 31.17 -7.55 20.75 30.85 2 0 11.33 -999 ? OXTAACT B 134 >GLY^B 91 -4.95 19.91 33.94 -4.68 20.68 33.72 -4.81 20.29 33.83 1 0 11.53 -999 ? OXTAACT B 134 >VAL^B 92 -2.73 20.98 36.81 -3.45 22.21 38.47 -3.09 21.59 37.64 3 0 15.39 -999 ? O AACT B 134 >TYR^B 93 3.17 19.04 36.36 5.26 17.22 36.21 4.22 18.13 36.28 3 0 13.83 -999 ? O AACT B 134 >LYS~B 94 1.11 18.45 40.75 -1.78 13.02 42.12 -0.34 15.74 41.44 2 0 16.11 -999 ? O AACT B 134 >ASP~B 95 5.96 18.76 40.60 6.36 16.75 41.18 6.16 17.76 40.89 2 0 18.19 -999 ? O AACT B 134 >THR~B 96 4.41 22.99 40.13 4.86 22.87 38.05 4.63 22.93 39.09 2 0 18.03 -999 ? O AACT B 134 >GLY~B 97 0.76 23.75 40.71 1.13 23.81 40.03 0.94 23.78 40.37 1 0 19.35 -999 ? O AACT B 134 >LYS~B 98 0.56 25.21 37.20 6.38 27.64 36.08 3.47 26.42 36.64 2 0 20.92 -999 ? O AACT B 134 >SER^B 99 -2.50 24.88 35.03 -4.31 25.59 36.50 -3.41 25.23 35.77 2 0 17.47 -999 ? OXTAACT B 134 >PHE^B 100 -1.67 22.17 30.43 -2.54 19.59 29.95 -2.11 20.88 30.19 3 0 10.30 -999 ? O AACT B 134 >GLU^B 101 -6.59 25.40 29.06 -8.07 26.87 28.77 -7.33 26.14 28.92 2 0 15.80 -999 ? OXTAACT B 134 >ALA^B 102 -3.28 22.48 25.02 -2.04 21.62 25.34 -2.66 22.05 25.18 2 0 10.08 -999 ? OXTAACT B 134 >GLU^B 103 -5.73 23.93 20.80 -7.80 23.65 21.06 -6.76 23.79 20.93 2 0 13.18 -999 ? OXTAACT B 134 >PHE^B 104 -6.19 16.51 21.96 -8.66 15.61 22.86 -7.43 16.06 22.41 3 0 6.20 -999 ? OXTAACT B 134 >VAL^B 105 -5.70 15.84 17.55 -5.92 16.11 15.38 -5.81 15.97 16.46 3 0 9.98 -999 ? O BACT B 134 >HIS^B 106 -6.44 12.05 20.56 -5.95 12.63 22.50 -6.20 12.34 21.53 3 0 4.62 -999 ? OXTAACT B 134 >VAL^B 107 -6.11 9.78 15.04 -5.12 10.25 13.15 -5.61 10.01 14.10 3 0 10.78 -999 ? O BACT B 134 >TRP^B 108 -9.55 8.62 17.85 -8.74 6.59 21.10 -9.14 7.60 19.48 3 0 8.70 -999 ? O BACT B 134 >GLN^B 109 -6.65 2.37 11.36 -4.72 2.09 10.51 -5.69 2.23 10.94 2 0 11.36 -999 ? NA NA B 135 >LEU^B 110 -11.53 0.88 14.11 -12.33 2.51 15.43 -11.93 1.69 14.77 3 0 9.37 -999 ? NA NA B 135 >GLU~B 111 -8.01 -2.79 11.48 -6.18 -3.59 10.88 -7.10 -3.19 11.18 2 0 13.52 -999 ? NA NA B 135 >ASN~B 112 -13.23 -6.31 12.68 -14.84 -7.62 13.05 -14.03 -6.96 12.86 2 0 15.01 -999 ? NA NA B 135 >GLY~B 113 -14.63 -2.38 15.31 -13.92 -2.70 15.31 -14.28 -2.54 15.31 1 0 11.88 -999 ? NA NA B 135 >LYS^B 114 -11.47 -2.85 17.42 -12.87 -5.78 21.18 -12.17 -4.31 19.30 2 0 18.50 -999 ? CH3AACT B 134 >ILE^B 115 -8.99 0.92 19.15 -9.21 2.10 19.84 -9.10 1.51 19.50 3 0 11.75 -999 ? CH3AACT B 134 >VAL^B 116 -5.72 -1.08 16.29 -6.43 -1.96 14.39 -6.08 -1.52 15.34 3 0 14.25 -999 ? NA NA B 135 >LYS^B 117 -3.89 2.30 16.23 0.28 0.45 12.94 -1.81 1.38 14.58 2 0 15.81 -999 ? O BACT B 134 >PHE^B 118 -4.31 6.79 20.31 -4.37 9.22 21.67 -4.34 8.00 20.99 3 0 -4.74 -999 ? O BACT B 134s >LYS^B 119 -1.75 8.59 17.55 2.52 10.51 13.39 0.38 9.55 15.47 2 0 12.29 -999 ? O BACT B 134 >GLN^B 120 -1.21 13.05 21.82 0.00 12.99 23.57 -0.61 13.02 22.69 2 0 -3.64 -999 ? O BACT B 134s >TYR^B 121 -0.83 14.69 15.67 -0.23 12.97 13.60 -0.53 13.83 14.64 3 0 10.53 -999 ? O BACT B 134 >VAL^B 122 -0.51 17.86 20.87 0.04 17.20 22.90 -0.24 17.53 21.88 3 0 7.63 -999 ? O BACT B 134 >ASP~B 123 -0.24 22.60 21.58 0.68 24.52 21.46 0.22 23.56 21.52 2 0 11.48 -999 ? O BACT A 134 >SER~B 124 3.40 20.01 23.74 5.06 19.42 22.08 4.23 19.71 22.91 2 0 11.59 -999 ? O AACT B 134 >HIS~B 125 6.07 25.61 24.19 7.15 27.15 25.10 6.61 26.38 24.64 3 0 14.72 -999 ? O AACT A 134 >LEU~B 126 0.86 24.68 26.15 0.49 26.54 25.12 0.67 25.61 25.64 3 0 14.50 -999 ? O AACT B 134 >VAL~B 127 2.24 20.95 28.50 1.45 18.98 27.99 1.85 19.97 28.24 3 0 9.74 -999 ? O AACT B 134 >ARG~B 128 7.93 18.93 28.17 9.04 16.10 28.28 8.48 17.52 28.22 2 0 12.47 -999 ? O AACT B 134 >GLU~B 129 5.87 26.54 28.44 7.60 27.59 29.09 6.74 27.06 28.76 2 0 19.19 -999 ? O AACT B 134 >ALA~B 130 3.30 23.65 33.08 1.96 22.97 32.89 2.63 23.31 32.98 2 0 14.05 -999 ? O AACT B 134 >MET?B 131 5.99 21.21 34.18 5.55 17.86 31.55 5.77 19.53 32.87 2 0 11.53 -999 ? O AACT B 134 >SER~B 133 9.17 25.20 38.08 11.44 24.48 38.39 10.31 24.84 38.24 2 0 22.60 -999 ? O AACT B 134