REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-NOV-06 2NWU COMPND UPF0201 PROTEIN SSO1042; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SOLFATARICUS; SOURCE 3 ORGANISM_TAXID: 273057; SOURCE 4 STRAIN: P2; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)-CODON+RIL; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PSGX3(BC) AUTHOR K.N.RAO,S.K.BURLEY,S.SWAMINATHAN,NEW YORK SGX RESEARCH CENTER FOR AUTHOR 2 STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 5 8 HET MSE A 32 8 HET MSE A 74 8 HET MSE A 85 8 HET MSE B 5 8 HET MSE B 32 8 HET MSE B 74 8 HET MSE B 85 8 >ASP.A 2 17.87 -0.52 13.39 15.87 0.19 13.41 16.87 -0.17 13.40 2 0 1000.00 -999 ? >LYS^A 3 21.54 -2.11 10.65 20.19 -5.78 7.00 20.86 -3.94 8.82 2 0 1000.00 -999 ? >VAL^A 4 24.20 -1.20 8.13 25.39 0.58 8.35 24.80 -0.31 8.24 3 0 1000.00 -999 ? >MET?A 5 25.12 -3.77 5.52 23.01 -7.15 4.24 24.06 -5.46 4.88 2 0 1000.00 -999 ? >VAL^A 6 27.75 -3.66 2.78 29.39 -2.26 2.83 28.57 -2.96 2.80 3 0 1000.00 -999 ? >VAL^A 7 27.82 -6.18 -0.07 26.04 -7.38 -0.38 26.93 -6.78 -0.23 3 0 1000.00 -999 ? >ALA^A 8 30.70 -6.58 -2.50 31.94 -5.87 -1.98 31.32 -6.22 -2.24 2 0 1000.00 -999 ? >GLU^A 9 29.88 -9.08 -6.81 29.52 -8.85 -8.90 29.70 -8.96 -7.86 2 0 1000.00 -999 ? >VAL^A 10 35.13 -10.91 -4.88 36.16 -11.16 -2.99 35.65 -11.03 -3.93 3 0 1000.00 -999 ? >ARG.A 11 33.78 -11.47 -9.85 32.20 -10.23 -12.15 32.99 -10.85 -11.00 2 0 1000.00 -999 ? >PRO.A 12 36.96 -16.27 -9.81 38.10 -14.74 -8.67 37.53 -15.51 -9.24 3 0 1000.00 -999 ? >SER.A 13 41.16 -12.51 -9.78 40.30 -10.68 -11.20 40.73 -11.60 -10.49 2 0 1000.00 -999 ? >GLU.A 14 38.53 -8.90 -7.74 36.73 -7.90 -7.32 37.63 -8.40 -7.53 2 0 1000.00 -999 ? >ASP~A 15 43.33 -9.71 -2.96 44.11 -10.33 -1.09 43.72 -10.02 -2.02 2 0 1000.00 -999 ? >VAL~A 16 39.24 -10.31 -0.54 38.77 -11.71 1.07 39.00 -11.01 0.27 3 0 1000.00 -999 ? >ASN~A 17 43.09 -8.84 2.00 43.09 -10.61 3.20 43.09 -9.73 2.60 2 0 1000.00 -999 ? >LYS~A 18 41.87 -5.54 -0.90 46.84 -6.11 -2.69 44.36 -5.83 -1.80 2 0 1000.00 -999 ? >VAL~A 19 38.08 -5.43 -1.09 36.61 -6.47 -2.27 37.34 -5.95 -1.68 3 0 1000.00 -999 ? >LEU~A 20 38.24 -6.60 3.66 37.09 -8.32 4.28 37.67 -7.46 3.97 3 0 1000.00 -999 ? >SER~A 21 40.38 -2.74 2.95 42.44 -1.54 2.40 41.41 -2.14 2.68 2 0 1000.00 -999 ? >ALA~A 22 38.39 -0.75 0.34 37.89 -1.32 -0.99 38.14 -1.03 -0.32 2 0 1000.00 -999 ? >ILE~A 23 34.45 -2.18 2.76 33.29 -2.99 2.56 33.87 -2.59 2.66 3 0 1000.00 -999 ? >SER~A 24 37.30 -0.20 5.66 38.34 -1.83 7.12 37.82 -1.01 6.39 2 0 1000.00 -999 ? >ASN~A 25 38.34 3.70 2.96 40.22 2.86 2.41 39.28 3.28 2.68 2 0 1000.00 -999 ? >PHE.A 26 34.46 4.85 2.62 36.24 5.37 0.51 35.35 5.11 1.56 3 0 1000.00 -999 ? >PHE.A 27 30.78 -0.26 6.92 28.95 -1.95 8.22 29.87 -1.10 7.57 3 0 1000.00 -999 ? >ASP.A 28 33.99 0.24 11.52 35.66 1.52 11.22 34.83 0.88 11.37 2 0 1000.00 -999 ? >PHE.A 29 33.24 -5.87 9.27 35.44 -7.59 9.56 34.34 -6.73 9.41 3 0 1000.00 -999 ? >GLU.A 30 29.74 -4.07 14.62 28.03 -3.54 15.75 28.88 -3.80 15.18 2 0 1000.00 -999 ? >LYS^A 31 30.76 -9.23 11.50 24.83 -11.47 11.69 27.79 -10.35 11.59 2 0 1000.00 -999 ? >MET?A 32 31.04 -10.67 7.99 34.85 -10.76 6.50 32.94 -10.72 7.25 2 0 1000.00 -999 ? >ASN^A 33 28.38 -13.81 5.96 27.52 -13.10 7.79 27.95 -13.46 6.88 2 0 1000.00 -999 ? >THR.A 34 30.95 -15.18 2.62 33.06 -15.09 2.19 32.00 -15.14 2.41 2 0 1000.00 -999 ? >GLY.A 38 29.02 -19.42 -9.24 29.30 -19.24 -8.48 29.16 -19.33 -8.86 1 0 1000.00 -999 ? >ILE.A 39 33.66 -18.97 -10.50 33.89 -19.08 -11.90 33.78 -19.02 -11.20 3 0 1000.00 -999 ? >ILE.A 40 31.59 -14.23 -8.45 30.70 -13.80 -9.58 31.15 -14.01 -9.02 3 0 1000.00 -999 ? >ASP^A 41 33.41 -14.85 -2.99 34.25 -16.78 -2.95 33.83 -15.82 -2.97 2 0 1000.00 -999 ? >ILE^A 42 28.20 -12.60 -2.33 27.74 -11.59 -3.32 27.97 -12.10 -2.83 3 0 1000.00 -999 ? >LEU^A 43 32.31 -9.62 0.67 34.06 -9.73 1.92 33.19 -9.67 1.29 3 0 1000.00 -999 ? >VAL^A 44 28.35 -9.40 3.23 26.33 -10.20 3.14 27.34 -9.80 3.18 3 0 1000.00 -999 ? >LEU^A 45 30.63 -5.99 5.64 32.47 -6.55 4.66 31.55 -6.27 5.15 3 0 1000.00 -999 ? >GLU^A 46 25.95 -7.86 8.80 24.21 -8.87 8.07 25.08 -8.36 8.44 2 0 1000.00 -999 ? >ALA^A 47 27.03 -3.50 11.76 27.89 -2.24 11.65 27.46 -2.87 11.70 2 0 1000.00 -999 ? >ARG.A 48 21.44 -3.68 15.38 19.37 -1.99 16.94 20.41 -2.84 16.16 2 0 1000.00 -999 ? >THR~A 49 25.34 0.80 15.14 27.06 1.50 16.22 26.20 1.15 15.68 2 0 1000.00 -999 ? >LEU~A 50 24.31 5.01 12.98 22.38 4.92 11.97 23.34 4.96 12.48 3 0 1000.00 -999 ? >LYS~A 51 28.77 4.78 14.44 25.81 5.34 18.18 27.29 5.06 16.31 2 0 1000.00 -999 ? >SER~A 52 30.03 2.26 11.89 28.07 1.16 10.99 29.05 1.71 11.44 2 0 1000.00 -999 ? >LEU~A 53 28.26 5.30 8.72 27.18 4.09 7.31 27.72 4.69 8.01 3 0 1000.00 -999 ? >LEU~A 54 32.25 7.54 12.56 31.41 8.43 14.35 31.83 7.99 13.45 3 0 1000.00 -999 ? >LYS~A 55 34.51 7.26 8.63 38.03 2.12 9.57 36.27 4.69 9.10 2 0 1000.00 -999 ? >PHE~A 56 30.09 7.08 4.34 28.83 7.24 1.84 29.46 7.16 3.09 3 0 1000.00 -999 ? >HIS~A 57 29.84 12.06 9.77 29.44 13.86 10.79 29.64 12.96 10.28 3 0 1000.00 -999 ? >ARG~A 58 36.73 13.72 8.90 38.91 14.68 10.85 37.82 14.20 9.88 2 0 1000.00 -999 ? >VAL~A 59 35.28 11.71 4.32 35.98 10.00 3.15 35.63 10.85 3.74 3 0 1000.00 -999 ? >LEU~A 60 30.72 13.32 3.31 29.31 11.97 2.36 30.02 12.65 2.83 3 0 1000.00 -999 ? >ARG~A 61 31.68 16.28 8.48 28.77 15.39 8.06 30.22 15.84 8.27 2 0 1000.00 -999 ? >ASN~A 62 37.93 15.16 4.67 38.31 14.93 6.75 38.12 15.05 5.71 2 0 1000.00 -999 ? >GLU~A 63 37.63 13.75 -0.13 39.23 14.56 -1.25 38.43 14.16 -0.69 2 0 1000.00 -999 ? >ARG.A 64 35.83 21.72 1.61 34.85 24.63 1.87 35.34 23.17 1.74 2 0 1000.00 -999 ? >ILE~A 65 31.75 15.13 -1.95 32.76 14.08 -2.10 32.26 14.61 -2.02 3 0 1000.00 -999 ? >LEU~A 66 28.13 17.98 2.07 28.97 17.88 4.06 28.55 17.93 3.07 3 0 1000.00 -999 ? >ASP~A 67 26.30 19.44 -2.72 26.17 21.30 -1.74 26.24 20.37 -2.23 2 0 1000.00 -999 ? >SER~A 68 26.71 15.27 -3.97 28.07 13.72 -5.23 27.39 14.49 -4.60 2 0 1000.00 -999 ? >ALA~A 69 26.20 12.76 -1.14 27.03 12.69 0.14 26.62 12.73 -0.50 2 0 1000.00 -999 ? >ARG~A 70 21.00 17.51 1.20 19.40 17.09 3.79 20.20 17.30 2.49 2 0 1000.00 -999 ? >LYS~A 71 21.53 13.94 -3.59 22.81 14.05 -9.83 22.17 13.99 -6.71 2 0 1000.00 -999 ? >TYR~A 72 24.52 9.97 -5.38 25.48 10.40 -7.96 25.00 10.19 -6.67 3 0 1000.00 -999 ? >LEU~A 73 22.29 9.94 0.94 24.18 9.18 1.73 23.24 9.56 1.34 3 0 1000.00 -999 ? >MET?A 74 18.16 11.10 -0.40 16.25 12.95 1.62 17.20 12.02 0.61 2 0 1000.00 -999 ? >LYS~A 75 17.16 9.40 -3.66 20.45 10.29 -8.63 18.81 9.84 -6.14 2 0 1000.00 -999 ? >GLY~A 76 18.51 6.18 -2.17 17.89 6.61 -1.88 18.20 6.39 -2.03 1 0 1000.00 -999 ? >ILE~A 77 15.11 7.41 1.12 14.92 8.20 2.34 15.02 7.81 1.73 3 0 1000.00 -999 ? >GLU.A 78 12.07 1.44 -1.34 11.39 2.07 -3.25 11.73 1.76 -2.29 2 0 1000.00 -999 ? >GLY.A 79 10.89 2.99 2.74 11.77 3.15 2.83 11.33 3.07 2.78 1 0 1000.00 -999 ? >ASN.A 80 12.19 1.68 7.14 10.45 2.58 7.97 11.32 2.13 7.55 2 0 1000.00 -999 ? >THR^A 81 15.87 1.60 3.99 15.12 -0.04 2.82 15.50 0.78 3.40 2 0 1000.00 -999 ? >ILE^A 82 19.39 4.59 3.01 19.69 5.96 3.42 19.54 5.28 3.21 3 0 1000.00 -999 ? >ALA^A 83 20.30 2.04 -0.79 19.48 0.99 -1.52 19.89 1.51 -1.15 2 0 1000.00 -999 ? >PHE^A 84 24.34 4.74 -0.86 25.73 4.74 1.59 25.04 4.74 0.36 3 0 1000.00 -999 ? >MET?A 85 26.54 2.26 -4.29 24.99 -0.41 -7.15 25.77 0.93 -5.72 2 0 1000.00 -999 ? >ILE^A 86 30.88 3.89 -3.18 31.14 3.88 -1.78 31.01 3.88 -2.48 3 0 1000.00 -999 ? >HIS~A 87 34.47 3.44 -8.90 35.88 2.81 -10.31 35.18 3.13 -9.60 3 0 1000.00 -999 ? >LYS~A 88 34.90 -0.34 -6.10 34.74 -5.73 -6.81 34.82 -3.04 -6.46 2 0 1000.00 -999 ? >GLN~A 89 38.37 -0.76 -9.85 39.09 -2.54 -8.88 38.73 -1.65 -9.37 2 0 1000.00 -999 ? >ALA~A 90 38.12 4.14 -6.41 36.98 5.10 -6.66 37.55 4.62 -6.53 2 0 1000.00 -999 ? >ALA~A 91 37.33 2.90 -2.91 36.06 2.16 -2.51 36.69 2.53 -2.71 2 0 1000.00 -999 ? >ALA~A 92 40.19 0.40 -3.12 40.47 -0.59 -4.25 40.33 -0.10 -3.69 2 0 1000.00 -999 ? >VAL~A 93 42.52 3.42 -3.41 42.72 3.83 -5.55 42.62 3.62 -4.48 3 0 1000.00 -999 ? >GLY.A 94 40.78 5.41 -0.65 40.51 5.47 -1.36 40.65 5.44 -1.00 1 0 1000.00 -999 ? >VAL.A 95 38.49 7.53 -2.85 39.04 8.60 -4.70 38.77 8.06 -3.78 3 0 1000.00 -999 ? >LEU.A 96 34.17 8.38 -0.93 32.13 8.43 -0.19 33.15 8.41 -0.56 3 0 1000.00 -999 ? >SER.A 97 32.87 8.03 -5.52 33.03 8.09 -7.95 32.95 8.06 -6.73 2 0 1000.00 -999 ? >PHE.A 98 27.94 8.70 -3.91 27.76 9.19 -1.16 27.85 8.94 -2.53 3 0 1000.00 -999 ? >VAL.A 99 27.57 5.17 -8.40 28.10 3.11 -8.89 27.84 4.14 -8.65 3 0 1000.00 -999 ? >ALA.A 109 29.95 -2.47 -7.21 31.13 -3.20 -7.87 30.54 -2.84 -7.54 2 0 1000.00 -999 ? >ILE^A 110 31.30 -1.08 -2.69 32.46 -1.10 -1.77 31.88 -1.09 -2.23 3 0 1000.00 -999 ? >LYS^A 111 26.54 -1.71 -2.20 25.07 -6.25 -6.15 25.80 -3.98 -4.18 2 0 1000.00 -999 ? >PHE^A 112 27.23 1.56 1.67 29.94 1.76 2.34 28.58 1.66 2.01 3 0 1000.00 -999 ? >TYR^A 113 21.73 -2.92 1.02 21.91 -3.86 -1.60 21.82 -3.39 -0.29 3 0 1000.00 -999 ? >ILE^A 114 21.35 2.32 5.89 22.27 3.31 6.37 21.81 2.81 6.13 3 0 1000.00 -999 ? >GLU^A 115 16.74 -2.18 6.86 15.70 -3.94 7.41 16.22 -3.06 7.14 2 0 1000.00 -999 ? >TYR.A 116 17.67 4.50 11.36 17.83 6.05 13.70 17.75 5.28 12.53 3 0 1000.00 -999 ? >GLN.A 117 13.25 3.78 13.50 14.41 1.98 13.61 13.83 2.88 13.55 2 0 1000.00 -999 ? >ASN~A 118 13.73 8.52 11.32 12.08 8.15 12.62 12.90 8.34 11.97 2 0 1000.00 -999 ? >PRO~A 119 13.93 6.97 5.94 15.44 7.41 7.51 14.69 7.19 6.73 3 0 1000.00 -999 ? >LYS~A 120 16.06 11.23 6.39 12.79 15.29 3.86 14.43 13.26 5.13 2 0 1000.00 -999 ? >GLU~A 121 16.11 11.49 11.57 15.62 10.76 13.51 15.86 11.13 12.54 2 0 1000.00 -999 ? >ILE~A 122 20.62 8.09 7.67 21.19 7.27 8.64 20.90 7.68 8.15 3 0 1000.00 -999 ? >VAL~A 123 20.93 11.77 5.36 19.85 11.83 3.47 20.39 11.80 4.41 3 0 1000.00 -999 ? >ASP~A 124 19.64 15.53 8.16 18.05 16.08 6.87 18.85 15.81 7.52 2 0 1000.00 -999 ? >TRP~A 125 25.46 12.43 12.01 26.52 8.73 11.14 25.99 10.58 11.58 3 0 1000.00 -999 ? >LEU~A 126 25.67 11.05 6.13 26.28 9.01 6.51 25.97 10.03 6.32 3 0 1000.00 -999 ? >ALA~A 127 25.09 14.96 4.28 24.81 14.32 2.92 24.95 14.64 3.60 2 0 1000.00 -999 ? >PRO.A 128 25.32 17.89 7.47 24.18 17.68 5.57 24.75 17.79 6.52 3 0 1000.00 -999 ? >LYS.A 129 22.39 20.81 3.26 19.74 22.55 -0.92 21.06 21.68 1.17 2 0 1000.00 -999 ? >THR^A 130 25.08 23.39 2.52 26.55 22.27 1.43 25.82 22.83 1.97 2 0 1000.00 -999 ? >ALA^A 131 25.13 27.14 1.93 24.26 27.99 2.87 24.69 27.57 2.40 2 0 1000.00 -999 ? >HIS.A 132 29.52 30.83 0.62 31.09 31.96 -0.19 30.30 31.39 0.22 3 0 1000.00 -999 ? >GLY.A 133 30.09 25.28 0.80 29.69 25.62 1.38 29.89 25.45 1.09 1 0 1000.00 -999 ? >VAL^A 134 29.48 25.07 4.54 29.51 26.58 6.14 29.49 25.83 5.34 3 0 1000.00 -999 ? >PRO^A 135 29.11 21.41 6.74 27.71 23.03 6.14 28.41 22.22 6.44 3 0 1000.00 -999 ? >LEU.A 136 22.66 24.47 6.77 22.62 25.92 5.18 22.64 25.19 5.98 3 0 1000.00 -999 ? >TRP.A 137 22.19 19.20 9.90 19.95 20.36 6.89 21.07 19.78 8.40 3 0 1000.00 -999 ? >ASP.A 138 27.08 20.03 12.98 28.49 18.58 13.58 27.78 19.31 13.28 2 0 1000.00 -999 ? >ASN.A 139 22.30 16.14 13.30 20.93 17.54 12.47 21.62 16.84 12.88 2 0 1000.00 -999 ? >PRO.A 140 23.06 14.39 17.56 24.53 14.53 15.90 23.80 14.46 16.73 3 0 1000.00 -999 ? >VAL.A 141 24.85 10.36 15.05 26.31 9.12 16.13 25.58 9.74 15.59 3 0 1000.00 -999 ? >PRO.A 142 21.20 9.65 12.75 21.88 9.39 14.86 21.54 9.52 13.81 3 0 1000.00 -999 ? >PRO.A 143 18.24 7.95 17.93 20.38 7.46 17.57 19.31 7.71 17.75 3 0 1000.00 -999 ? >ASP.A 144 20.00 2.64 17.20 18.35 2.59 18.51 19.18 2.61 17.86 2 0 1000.00 -999 ? >ASP.B 2 59.29 -16.20 -34.26 59.54 -15.88 -36.34 59.41 -16.04 -35.30 2 0 1000.00 -999 ? >LYS.B 3 57.10 -14.52 -30.14 54.92 -10.12 -30.20 56.01 -12.32 -30.17 2 0 1000.00 -999 ? >VAL^B 4 53.84 -14.52 -28.19 53.75 -16.60 -27.57 53.79 -15.56 -27.88 3 0 1000.00 -999 ? >MET?B 5 52.58 -11.78 -25.92 53.02 -7.62 -26.43 52.80 -9.70 -26.17 2 0 1000.00 -999 ? >VAL^B 6 49.81 -11.71 -23.34 48.92 -13.46 -22.40 49.36 -12.58 -22.87 3 0 1000.00 -999 ? >VAL^B 7 48.40 -8.48 -21.94 48.64 -6.59 -23.00 48.52 -7.53 -22.47 3 0 1000.00 -999 ? >ALA^B 8 46.12 -8.27 -18.91 46.13 -9.63 -18.24 46.12 -8.95 -18.58 2 0 1000.00 -999 ? >GLU^B 9 43.86 -4.02 -18.14 43.04 -5.41 -19.49 43.45 -4.71 -18.81 2 0 1000.00 -999 ? >VAL^B 10 45.33 -5.58 -12.70 46.92 -6.69 -11.70 46.13 -6.13 -12.20 3 0 1000.00 -999 ? >ARG.B 11 40.81 -2.79 -13.43 39.66 -2.25 -16.22 40.24 -2.52 -14.82 2 0 1000.00 -999 ? >PRO.B 12 43.15 0.12 -8.22 43.23 -2.09 -8.03 43.19 -0.99 -8.12 3 0 1000.00 -999 ? >SER.B 13 41.03 -4.76 -6.03 39.12 -5.12 -7.49 40.07 -4.94 -6.76 2 0 1000.00 -999 ? >GLU.B 14 41.61 -7.26 -10.11 41.71 -7.44 -12.21 41.66 -7.35 -11.16 2 0 1000.00 -999 ? >ASP~B 15 45.72 -10.71 -5.97 47.52 -11.37 -5.12 46.62 -11.04 -5.54 2 0 1000.00 -999 ? >VAL~B 16 48.61 -9.30 -9.47 50.72 -8.71 -9.31 49.67 -9.00 -9.39 3 0 1000.00 -999 ? >ASN~B 17 50.17 -13.32 -7.18 51.96 -12.30 -6.68 51.06 -12.81 -6.93 2 0 1000.00 -999 ? >LYS~B 18 46.12 -14.27 -9.17 42.56 -14.33 -3.92 44.34 -14.30 -6.54 2 0 1000.00 -999 ? >VAL~B 19 46.13 -12.71 -12.64 45.68 -10.72 -13.41 45.90 -11.72 -13.03 3 0 1000.00 -999 ? >LEU~B 20 50.90 -13.72 -12.68 52.03 -11.92 -13.08 51.46 -12.82 -12.88 3 0 1000.00 -999 ? >SER~B 21 48.61 -17.50 -11.93 47.86 -19.13 -10.29 48.23 -18.31 -11.11 2 0 1000.00 -999 ? >ALA~B 22 45.46 -17.57 -14.10 44.35 -16.52 -14.09 44.90 -17.04 -14.09 2 0 1000.00 -999 ? >ILE~B 23 48.38 -15.61 -17.39 48.65 -14.40 -18.12 48.51 -15.00 -17.76 3 0 1000.00 -999 ? >SER~B 24 50.22 -19.55 -16.19 51.66 -18.55 -14.53 50.94 -19.05 -15.36 2 0 1000.00 -999 ? >ASN~B 25 46.01 -21.93 -16.38 45.60 -21.87 -14.30 45.81 -21.90 -15.34 2 0 1000.00 -999 ? >PHE.B 26 45.31 -21.20 -20.25 42.89 -21.51 -18.85 44.10 -21.36 -19.55 3 0 1000.00 -999 ? >PHE.B 27 51.64 -17.34 -21.95 53.52 -15.68 -23.21 52.58 -16.51 -22.58 3 0 1000.00 -999 ? >ASP.B 28 55.27 -21.57 -20.08 54.17 -23.24 -19.34 54.72 -22.41 -19.71 2 0 1000.00 -999 ? >PHE.B 29 54.54 -15.50 -18.23 53.71 -15.61 -15.55 54.13 -15.56 -16.89 3 0 1000.00 -999 ? >GLU.B 30 60.21 -17.59 -21.65 61.11 -17.91 -23.55 60.66 -17.75 -22.60 2 0 1000.00 -999 ? >LYS^B 31 59.51 -12.03 -19.61 61.55 -8.89 -24.09 60.53 -10.46 -21.85 2 0 1000.00 -999 ? >MET?B 32 57.38 -9.52 -17.72 55.01 -10.09 -14.32 56.20 -9.80 -16.02 2 0 1000.00 -999 ? >ASN^B 33 57.72 -4.97 -18.61 57.17 -5.76 -20.50 57.45 -5.36 -19.55 2 0 1000.00 -999 ? >THR^B 34 54.36 -3.77 -15.85 53.48 -4.24 -13.92 53.92 -4.01 -14.89 2 0 1000.00 -999 ? >ARG^B 35 54.22 -0.90 -20.66 54.70 1.20 -22.79 54.46 0.15 -21.73 2 0 1000.00 -999 ? >LYS^B 36 50.26 1.86 -15.95 54.56 3.36 -11.57 52.41 2.61 -13.76 2 0 1000.00 -999 ? >GLU^B 37 45.11 3.65 -18.67 43.67 2.48 -19.72 44.39 3.07 -19.19 2 0 1000.00 -999 ? >GLY.B 38 46.12 5.50 -13.90 46.58 4.79 -13.89 46.35 5.15 -13.89 1 0 1000.00 -999 ? >ILE.B 39 44.19 3.58 -9.93 42.95 4.27 -9.60 43.57 3.92 -9.76 3 0 1000.00 -999 ? >ILE^B 40 44.41 0.27 -14.49 43.24 -0.21 -15.19 43.83 0.03 -14.84 3 0 1000.00 -999 ? >ASP^B 41 49.20 -2.74 -12.91 49.78 -1.70 -11.20 49.49 -2.22 -12.06 2 0 1000.00 -999 ? >ILE^B 42 48.90 -2.67 -18.51 48.24 -2.07 -19.58 48.57 -2.37 -19.05 3 0 1000.00 -999 ? >LEU^B 43 50.53 -8.04 -16.74 50.44 -8.23 -14.61 50.49 -8.13 -15.67 3 0 1000.00 -999 ? >VAL^B 44 52.81 -7.49 -20.71 53.31 -5.95 -22.15 53.06 -6.72 -21.43 3 0 1000.00 -999 ? >LEU^B 45 53.24 -12.13 -19.99 52.51 -11.90 -17.99 52.88 -12.02 -18.99 3 0 1000.00 -999 ? >GLU^B 46 56.38 -10.15 -24.38 57.60 -8.66 -25.24 56.99 -9.40 -24.81 2 0 1000.00 -999 ? >ALA^B 47 57.89 -15.80 -24.57 57.00 -17.00 -24.29 57.45 -16.40 -24.43 2 0 1000.00 -999 ? >ARG.B 48 61.49 -15.27 -29.86 62.15 -16.40 -32.65 61.82 -15.83 -31.26 2 0 1000.00 -999 ? >THR~B 49 58.76 -19.98 -28.63 60.28 -21.31 -27.84 59.52 -20.65 -28.23 2 0 1000.00 -999 ? >LEU~B 50 54.92 -21.80 -30.84 54.81 -20.24 -32.35 54.86 -21.02 -31.59 3 0 1000.00 -999 ? >LYS~B 51 56.28 -24.03 -26.90 59.49 -27.30 -30.26 57.88 -25.67 -28.58 2 0 1000.00 -999 ? >SER~B 52 55.14 -21.42 -24.40 54.73 -19.35 -25.59 54.94 -20.39 -24.99 2 0 1000.00 -999 ? >LEU~B 53 51.08 -21.72 -26.83 50.31 -19.69 -26.94 50.69 -20.71 -26.88 3 0 1000.00 -999 ? >LEU~B 54 53.11 -26.82 -24.39 54.32 -27.84 -25.87 53.72 -27.33 -25.13 3 0 1000.00 -999 ? >LYS~B 55 49.44 -25.83 -21.97 52.68 -24.83 -16.62 51.06 -25.33 -19.29 2 0 1000.00 -999 ? >PHE~B 56 46.25 -21.86 -25.47 44.09 -20.31 -26.38 45.17 -21.08 -25.93 3 0 1000.00 -999 ? >HIS~B 57 48.59 -28.38 -28.32 48.54 -30.12 -29.51 48.57 -29.25 -28.91 3 0 1000.00 -999 ? >ARG~B 58 47.83 -30.99 -20.83 48.81 -29.88 -18.16 48.32 -30.44 -19.50 2 0 1000.00 -999 ? >VAL~B 59 43.54 -27.52 -22.51 42.94 -25.51 -21.85 43.24 -26.52 -22.18 3 0 1000.00 -999 ? >LEU~B 60 42.33 -26.60 -27.12 42.28 -24.50 -27.62 42.30 -25.55 -27.37 3 0 1000.00 -999 ? >ARG~B 61 44.95 -31.63 -27.91 45.21 -31.17 -30.94 45.08 -31.40 -29.43 2 0 1000.00 -999 ? >ASN~B 62 41.85 -31.40 -21.06 43.64 -32.57 -21.04 42.74 -31.99 -21.05 2 0 1000.00 -999 ? >GLU~B 63 38.80 -27.30 -21.17 38.54 -25.19 -20.98 38.67 -26.25 -21.08 2 0 1000.00 -999 ? >ARG.B 64 35.63 -34.18 -24.60 34.96 -35.41 -27.35 35.30 -34.79 -25.98 2 0 1000.00 -999 ? >ILE~B 65 36.31 -26.06 -26.41 36.67 -25.39 -25.18 36.49 -25.72 -25.80 3 0 1000.00 -999 ? >LEU~B 66 39.08 -28.93 -31.05 40.93 -29.83 -30.40 40.01 -29.38 -30.72 3 0 1000.00 -999 ? >ASP~B 67 34.14 -27.35 -32.44 33.41 -26.90 -30.47 33.78 -27.13 -31.45 2 0 1000.00 -999 ? >SER~B 68 35.00 -23.47 -30.93 34.25 -22.08 -29.10 34.62 -22.77 -30.01 2 0 1000.00 -999 ? >ALA~B 69 38.70 -22.68 -30.70 39.74 -23.54 -29.99 39.22 -23.11 -30.34 2 0 1000.00 -999 ? >ARG~B 70 39.21 -25.42 -37.55 41.83 -25.78 -39.10 40.52 -25.60 -38.32 2 0 1000.00 -999 ? >LYS~B 71 36.72 -20.39 -35.33 31.12 -19.40 -34.52 33.92 -19.90 -34.93 2 0 1000.00 -999 ? >TYR~B 72 36.60 -17.82 -30.52 34.09 -17.24 -29.43 35.35 -17.53 -29.97 3 0 1000.00 -999 ? >LEU~B 73 42.34 -19.70 -33.42 43.18 -20.29 -31.52 42.76 -19.99 -32.47 3 0 1000.00 -999 ? >MET?B 74 40.91 -18.35 -37.41 41.41 -20.96 -39.96 41.16 -19.66 -38.69 2 0 1000.00 -999 ? >LYS~B 75 38.87 -15.20 -36.93 34.10 -11.94 -34.37 36.49 -13.57 -35.65 2 0 1000.00 -999 ? >GLY~B 76 41.71 -13.69 -34.95 41.84 -14.00 -35.68 41.78 -13.84 -35.32 1 0 1000.00 -999 ? >ILE.B 77 44.35 -14.97 -38.89 44.94 -16.12 -39.45 44.65 -15.55 -39.17 3 0 1000.00 -999 ? >GLU.B 78 45.15 -7.97 -39.15 43.34 -7.63 -40.21 44.24 -7.80 -39.68 2 0 1000.00 -999 ? >GLY.B 79 48.39 -10.54 -41.12 48.31 -11.14 -40.48 48.35 -10.84 -40.80 1 0 1000.00 -999 ? >ASN.B 80 52.78 -12.08 -40.15 53.17 -12.00 -42.25 52.98 -12.04 -41.20 2 0 1000.00 -999 ? >THR^B 81 49.65 -12.29 -36.38 49.77 -10.15 -36.11 49.71 -11.22 -36.24 2 0 1000.00 -999 ? >ILE^B 82 46.85 -15.46 -34.25 46.46 -16.82 -34.55 46.65 -16.14 -34.40 3 0 1000.00 -999 ? >ALA^B 83 44.97 -12.06 -31.80 44.95 -10.53 -31.97 44.96 -11.30 -31.89 2 0 1000.00 -999 ? >PHE^B 84 43.26 -15.69 -29.23 45.34 -17.35 -28.33 44.30 -16.52 -28.78 3 0 1000.00 -999 ? >MET?B 85 40.98 -12.96 -25.89 39.60 -8.99 -26.11 40.29 -10.98 -26.00 2 0 1000.00 -999 ? >ILE^B 86 40.97 -16.59 -22.83 42.23 -17.21 -22.72 41.60 -16.90 -22.77 3 0 1000.00 -999 ? >HIS~B 87 35.62 -15.19 -18.80 34.38 -14.52 -17.24 35.00 -14.85 -18.02 3 0 1000.00 -999 ? >LYS~B 88 39.90 -13.72 -17.18 42.18 -8.61 -14.79 41.04 -11.16 -15.98 2 0 1000.00 -999 ? >GLN~B 89 36.35 -13.14 -13.44 37.95 -12.45 -12.18 37.15 -12.79 -12.81 2 0 1000.00 -999 ? >ALA~B 90 37.26 -18.40 -16.06 36.77 -18.55 -17.49 37.02 -18.47 -16.77 2 0 1000.00 -999 ? >ALA~B 91 41.01 -18.58 -16.58 41.85 -17.53 -17.30 41.43 -18.06 -16.94 2 0 1000.00 -999 ? >ALA~B 92 41.52 -17.91 -12.87 40.95 -16.72 -12.09 41.23 -17.31 -12.48 2 0 1000.00 -999 ? >VAL~B 93 39.65 -21.15 -12.10 37.54 -20.53 -11.95 38.60 -20.84 -12.02 3 0 1000.00 -999 ? >GLY.B 94 41.51 -23.28 -14.66 40.89 -22.87 -14.87 41.20 -23.07 -14.76 1 0 1000.00 -999 ? >VAL.B 95 38.97 -22.88 -17.47 36.86 -23.44 -17.26 37.91 -23.16 -17.37 3 0 1000.00 -999 ? >LEU.B 96 40.80 -22.13 -21.87 41.46 -21.37 -23.80 41.13 -21.75 -22.83 3 0 1000.00 -999 ? >SER.B 97 36.86 -19.72 -22.58 34.59 -18.91 -22.19 35.72 -19.31 -22.38 2 0 1000.00 -999 ? >PHE.B 98 38.48 -18.71 -27.36 40.73 -20.23 -28.01 39.61 -19.47 -27.68 3 0 1000.00 -999 ? >VAL.B 99 35.75 -13.93 -25.87 36.18 -13.44 -23.80 35.97 -13.68 -24.83 3 0 1000.00 -999 ? >ALA.B 109 40.07 -10.09 -20.42 39.44 -9.78 -21.77 39.75 -9.94 -21.10 2 0 1000.00 -999 ? >ILE^B 110 43.69 -13.34 -20.66 44.50 -13.20 -19.43 44.09 -13.27 -20.05 3 0 1000.00 -999 ? >LYS^B 111 44.74 -10.72 -24.46 44.42 -6.46 -22.87 44.58 -8.59 -23.67 2 0 1000.00 -999 ? >PHE^B 112 46.46 -15.25 -25.61 46.58 -16.78 -23.29 46.52 -16.01 -24.45 3 0 1000.00 -999 ? >TYR^B 113 48.51 -9.41 -28.88 46.69 -7.61 -27.73 47.60 -8.51 -28.31 3 0 1000.00 -999 ? >ILE^B 114 50.50 -15.58 -32.02 50.40 -16.96 -31.74 50.45 -16.27 -31.88 3 0 1000.00 -999 ? >GLU^B 115 55.74 -11.49 -34.80 54.67 -9.84 -35.60 55.21 -10.67 -35.20 2 0 1000.00 -999 ? >TYR.B 116 54.17 -18.36 -36.79 55.29 -20.78 -37.64 54.73 -19.57 -37.22 3 0 1000.00 -999 ? >GLN.B 117 56.23 -15.49 -42.60 56.26 -13.38 -42.21 56.24 -14.44 -42.41 2 0 1000.00 -999 ? >ASN~B 118 52.60 -20.06 -41.80 53.85 -19.83 -43.51 53.23 -19.95 -42.66 2 0 1000.00 -999 ? >PRO~B 119 48.56 -16.53 -40.41 49.76 -18.01 -39.28 49.16 -17.27 -39.85 3 0 1000.00 -999 ? >LYS~B 120 47.15 -20.84 -40.26 42.97 -19.92 -43.61 45.06 -20.38 -41.93 2 0 1000.00 -999 ? >GLU~B 121 51.50 -23.35 -40.96 53.56 -23.53 -41.42 52.53 -23.44 -41.19 2 0 1000.00 -999 ? >ILE~B 122 49.34 -20.82 -35.00 50.10 -19.89 -34.13 49.72 -20.35 -34.57 3 0 1000.00 -999 ? >VAL~B 123 45.33 -22.69 -35.74 43.81 -21.35 -36.51 44.57 -22.02 -36.12 3 0 1000.00 -999 ? >ASP~B 124 46.25 -26.56 -38.57 45.01 -25.81 -40.10 45.63 -26.18 -39.34 2 0 1000.00 -999 ? >TRP~B 125 50.68 -28.00 -32.63 51.64 -25.05 -30.21 51.16 -26.52 -31.42 3 0 1000.00 -999 ? >LEU~B 126 46.49 -25.22 -30.65 46.14 -23.14 -30.93 46.31 -24.18 -30.79 3 0 1000.00 -999 ? >ALA~B 127 42.68 -26.35 -33.13 42.01 -24.98 -33.09 42.35 -25.67 -33.11 2 0 1000.00 -999 ? >PRO.B 128 44.02 -30.18 -34.42 42.43 -28.78 -35.10 43.22 -29.48 -34.76 3 0 1000.00 -999 ? >LYS.B 129 38.99 -29.97 -37.42 38.12 -27.14 -42.41 38.55 -28.55 -39.91 2 0 1000.00 -999 ? >THR^B 130 37.19 -32.76 -35.58 36.90 -31.69 -33.74 37.05 -32.22 -34.66 2 0 1000.00 -999 ? >ALA^B 131 34.92 -35.71 -36.25 35.44 -36.76 -37.22 35.18 -36.23 -36.74 2 0 1000.00 -999 ? >HIS.B 132 31.33 -38.43 -34.17 29.74 -38.85 -35.47 30.53 -38.64 -34.82 3 0 1000.00 -999 ? >GLY.B 133 35.21 -34.72 -30.99 35.47 -35.13 -31.63 35.34 -34.93 -31.31 1 0 1000.00 -999 ? >VAL^B 134 38.17 -36.65 -32.40 38.36 -38.82 -32.66 38.27 -37.73 -32.53 3 0 1000.00 -999 ? >PRO^B 135 41.76 -34.35 -31.60 40.62 -34.94 -33.43 41.19 -34.65 -32.52 3 0 1000.00 -999 ? >LEU.B 136 40.57 -34.49 -38.70 38.49 -35.01 -39.04 39.53 -34.75 -38.87 3 0 1000.00 -999 ? >TRP.B 137 45.96 -31.31 -37.92 42.81 -30.09 -39.97 44.39 -30.70 -38.95 3 0 1000.00 -999 ? >ASP.B 138 47.88 -35.06 -33.83 48.88 -34.62 -32.03 48.38 -34.84 -32.93 2 0 1000.00 -999 ? >ASN.B 139 50.42 -30.48 -37.05 48.89 -30.75 -38.49 49.66 -30.61 -37.77 2 0 1000.00 -999 ? >PRO.B 140 54.93 -31.08 -36.28 53.35 -31.04 -34.72 54.14 -31.06 -35.50 3 0 1000.00 -999 ? >VAL.B 141 54.48 -27.39 -32.78 55.75 -27.60 -31.01 55.11 -27.50 -31.90 3 0 1000.00 -999 ? >PRO.B 142 53.01 -24.44 -35.72 54.93 -25.43 -35.18 53.97 -24.93 -35.45 3 0 1000.00 -999 ? >PRO.B 143 58.49 -24.21 -38.40 58.33 -24.58 -36.22 58.41 -24.39 -37.31 3 0 1000.00 -999 ?