REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-OCT-09 3KHN COMPND MOTB PROTEIN, PUTATIVE; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO VULGARIS STR. SOURCE 3 HILDENBOROUGH; SOURCE 4 ORGANISM_TAXID: 882; SOURCE 5 STRAIN: HILDENBOROUGH / ATCC 29579 / NCIMB 8303; SOURCE 6 GENE: DVU_2228; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: PSGX4(BC) AUTHOR U.A.RAMAGOPAL,R.TORO,S.K.BURLEY,S.C.ALMO,NEW YORK SGX AUTHOR 2 RESEARCH CENTER FOR STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 23 8 HET MSE B 23 8 >ARG~A 7 -14.93 55.87 -8.15 -16.90 54.03 -6.59 -15.91 54.95 -7.37 2 0 1000.00 -999 ? >LEU~A 8 -11.26 51.51 -5.87 -13.10 50.30 -5.87 -12.18 50.90 -5.87 3 0 1000.00 -999 ? >GLN~A 9 -5.55 52.96 -7.34 -4.10 54.32 -6.55 -4.83 53.64 -6.95 2 0 1000.00 -999 ? >ARG~A 10 -9.85 60.71 -8.55 -10.02 60.95 -11.59 -9.93 60.83 -10.07 2 0 1000.00 -999 ? >GLU~A 11 -13.24 56.93 -3.91 -14.95 55.65 -3.67 -14.10 56.29 -3.79 2 0 1000.00 -999 ? >LEU~A 12 -7.07 54.25 -2.23 -5.15 53.30 -1.77 -6.11 53.78 -2.00 3 0 1000.00 -999 ? >ILE~A 13 -4.94 58.77 -3.71 -4.15 58.82 -4.60 -4.54 58.80 -4.16 3 0 1000.00 -999 ? >GLU~A 14 -10.18 62.09 -0.95 -9.50 64.12 -0.95 -9.84 63.10 -0.95 2 0 1000.00 -999 ? >ALA~A 15 -8.60 58.86 2.10 -9.21 57.44 2.13 -8.91 58.15 2.12 2 0 1000.00 -999 ? >GLN~A 16 -4.05 56.03 1.80 -3.80 55.27 3.79 -3.92 55.65 2.79 2 0 1000.00 -999 ? >ARG~A 17 -5.27 65.39 0.05 -7.66 66.69 1.57 -6.46 66.04 0.81 2 0 1000.00 -999 ? >GLN~A 18 -8.76 63.41 3.71 -10.79 63.94 3.65 -9.77 63.68 3.68 2 0 1000.00 -999 ? >THR~A 19 -5.17 60.27 7.32 -5.48 58.16 7.59 -5.32 59.21 7.45 2 0 1000.00 -999 ? >TYR~A 20 0.25 62.28 4.89 2.78 63.47 4.75 1.51 62.87 4.82 3 0 1000.00 -999 ? >ASN~A 21 -3.48 66.10 6.81 -3.07 66.55 4.74 -3.27 66.33 5.77 2 0 1000.00 -999 ? >GLU~A 22 -6.50 63.94 10.28 -8.30 63.73 11.38 -7.40 63.83 10.83 2 0 1000.00 -999 ? >MET?A 23 -0.94 61.91 11.49 -0.02 58.34 9.59 -0.48 60.12 10.54 2 0 1000.00 -999 ? >ARG~A 24 2.31 65.62 7.28 4.10 67.64 5.80 3.20 66.63 6.54 2 0 1000.00 -999 ? >THR~A 25 -0.62 67.11 13.17 -2.41 68.31 13.01 -1.51 67.71 13.09 2 0 1000.00 -999 ? >TYR~A 26 -1.16 61.87 16.56 -0.74 59.94 18.53 -0.95 60.90 17.55 3 0 1000.00 -999 ? >PHE~A 27 3.63 62.06 14.00 2.97 59.56 12.86 3.30 60.81 13.43 3 0 1000.00 -999 ? >THR~A 28 3.70 67.64 15.95 3.70 69.25 14.54 3.70 68.45 15.24 2 0 1000.00 -999 ? >VAL~A 29 1.33 68.50 18.83 -0.82 68.46 19.44 0.26 68.48 19.13 3 0 1000.00 -999 ? >ASN~A 30 1.87 64.08 20.49 -0.20 64.07 20.94 0.83 64.08 20.71 2 0 1000.00 -999 ? >GLY.A 31 6.19 66.45 20.53 5.95 65.83 20.15 6.07 66.14 20.34 1 0 1000.00 -999 ? >VAL.A 32 7.57 63.58 18.38 6.13 62.00 18.95 6.85 62.79 18.67 3 0 1000.00 -999 ? >GLU.A 33 7.42 67.23 13.40 6.85 69.26 13.18 7.14 68.24 13.29 2 0 1000.00 -999 ? >GLY.A 34 11.68 65.43 15.69 11.19 64.80 15.60 11.43 65.12 15.64 1 0 1000.00 -999 ? >VAL.A 35 11.83 61.60 15.76 11.98 61.33 17.95 11.91 61.46 16.85 3 0 1000.00 -999 ? >ILE.A 36 7.68 60.12 13.91 6.75 59.11 14.41 7.22 59.62 14.16 3 0 1000.00 -999 ? >GLY^A 37 9.40 61.80 9.76 8.94 61.08 9.99 9.17 61.44 9.88 1 0 1000.00 -999 ? >ALA^A 38 6.31 61.16 7.62 5.00 61.47 8.36 5.65 61.31 7.99 2 0 1000.00 -999 ? >VAL^A 39 6.30 61.09 3.80 8.22 61.13 2.69 7.26 61.11 3.25 3 0 1000.00 -999 ? >PHE^A 40 0.95 61.15 0.78 -1.46 60.31 -0.40 -0.25 60.73 0.19 3 0 1000.00 -999 ? >ASP^A 41 5.05 58.08 -2.10 5.39 57.89 -4.19 5.22 57.98 -3.14 2 0 1000.00 -999 ? >GLU.A 42 1.88 57.86 -6.30 0.40 59.10 -7.15 1.14 58.48 -6.73 2 0 1000.00 -999 ? >GLY.A 43 -1.29 56.79 -0.93 -0.51 56.69 -0.93 -0.90 56.74 -0.93 1 0 1000.00 -999 ? >VAL^A 44 1.62 54.99 0.76 2.87 53.29 0.13 2.24 54.14 0.44 3 0 1000.00 -999 ? >ILE^A 45 1.56 57.04 5.09 0.66 57.84 5.79 1.11 57.44 5.44 3 0 1000.00 -999 ? >THR^A 46 6.14 56.10 5.22 7.73 55.19 4.01 6.94 55.64 4.62 2 0 1000.00 -999 ? >LEU^A 47 6.30 56.62 9.99 4.21 57.22 10.23 5.25 56.92 10.11 3 0 1000.00 -999 ? >ARG^A 48 12.52 58.18 6.04 11.90 59.00 3.13 12.21 58.59 4.58 2 0 1000.00 -999 ? >VAL^A 49 12.30 56.71 12.97 11.01 55.93 14.57 11.65 56.32 13.77 3 0 1000.00 -999 ? >PRO^A 50 15.62 59.34 13.91 15.31 57.15 13.59 15.47 58.24 13.75 3 0 1000.00 -999 ? >SER~A 51 17.37 53.63 14.85 17.90 52.12 13.06 17.63 52.87 13.95 2 0 1000.00 -999 ? >GLU~A 52 19.36 58.00 17.32 20.51 59.77 17.10 19.93 58.89 17.21 2 0 1000.00 -999 ? >VAL~A 53 16.08 56.35 19.40 14.88 57.88 18.28 15.48 57.11 18.84 3 0 1000.00 -999 ? >LEU~A 54 14.31 52.10 17.97 12.32 52.63 17.26 13.32 52.36 17.61 3 0 1000.00 -999 ? >PHE~A 55 17.26 49.22 18.00 14.90 48.09 16.93 16.08 48.65 17.46 3 0 1000.00 -999 ? >ALA.A 56 21.50 51.16 21.60 21.97 50.44 22.91 21.74 50.80 22.25 2 0 1000.00 -999 ? >PRO.A 57 25.09 53.21 20.24 23.92 51.37 19.63 24.50 52.29 19.94 3 0 1000.00 -999 ? >GLY.A 58 24.91 47.69 17.82 24.20 47.92 18.10 24.56 47.81 17.96 1 0 1000.00 -999 ? >ALA.A 59 21.93 46.31 19.76 21.41 46.89 21.07 21.67 46.60 20.42 2 0 1000.00 -999 ? >VAL.A 60 18.92 44.42 18.33 19.68 42.51 17.48 19.30 43.47 17.91 3 0 1000.00 -999 ? >GLU.A 61 17.77 42.71 22.66 16.58 41.12 23.33 17.18 41.92 23.00 2 0 1000.00 -999 ? >LEU.A 62 13.18 47.91 22.34 11.80 48.02 20.69 12.49 47.96 21.51 3 0 1000.00 -999 ? >ALA.A 63 16.32 50.54 24.35 17.22 51.64 23.71 16.77 51.09 24.03 2 0 1000.00 -999 ? >PRO.A 64 16.48 51.69 28.61 15.01 51.92 26.89 15.74 51.80 27.75 3 0 1000.00 -999 ? >GLY~A 65 13.78 55.47 25.28 13.65 54.73 25.01 13.72 55.10 25.15 1 0 1000.00 -999 ? >ALA~A 66 12.05 53.45 22.51 12.32 51.96 22.16 12.19 52.70 22.33 2 0 1000.00 -999 ? >ASP~A 67 8.45 52.96 25.74 8.97 50.93 25.94 8.71 51.94 25.84 2 0 1000.00 -999 ? >ARG~A 68 9.89 60.59 24.32 11.43 61.42 21.77 10.66 61.00 23.04 2 0 1000.00 -999 ? >VAL~A 69 8.01 56.68 20.13 9.56 56.98 18.59 8.78 56.83 19.36 3 0 1000.00 -999 ? >LEU~A 70 7.11 51.90 20.38 8.66 50.97 19.08 7.88 51.44 19.73 3 0 1000.00 -999 ? >ALA~A 71 3.61 54.05 22.44 3.78 54.56 23.92 3.69 54.31 23.18 2 0 1000.00 -999 ? >THR~A 72 2.76 57.06 20.25 3.51 59.08 20.07 3.13 58.07 20.16 2 0 1000.00 -999 ? >LEU~A 73 3.85 54.12 16.55 5.19 55.15 15.12 4.52 54.63 15.83 3 0 1000.00 -999 ? >LYS~A 74 0.59 52.22 19.08 -0.60 49.95 24.81 0.00 51.09 21.94 2 0 1000.00 -999 ? >ASP~A 75 -1.92 56.01 20.73 -3.68 57.09 21.25 -2.80 56.55 20.99 2 0 1000.00 -999 ? >LEU~A 76 -1.03 56.56 15.53 -1.07 57.75 13.76 -1.05 57.16 14.64 3 0 1000.00 -999 ? >PHE~A 77 0.15 51.80 14.29 2.58 52.64 13.11 1.37 52.22 13.70 3 0 1000.00 -999 ? >ILE~A 78 -5.11 51.25 18.74 -5.16 50.39 19.96 -5.13 50.82 19.35 3 0 1000.00 -999 ? >ARG~A 79 -6.31 57.93 18.25 -4.51 59.48 16.28 -5.41 58.71 17.27 2 0 1000.00 -999 ? >ARG~A 80 -6.69 57.04 12.16 -8.96 57.78 10.23 -7.82 57.41 11.20 2 0 1000.00 -999 ? >ARG.A 81 -9.69 48.68 14.71 -12.25 50.39 14.44 -10.97 49.53 14.57 2 0 1000.00 -999 ? >GLU.A 82 -7.63 52.74 7.34 -7.60 53.96 9.07 -7.62 53.35 8.21 2 0 1000.00 -999 ? >GLN.A 83 -3.43 53.32 8.52 -3.58 53.99 6.46 -3.50 53.65 7.49 2 0 1000.00 -999 ? >ASN^A 84 -1.37 46.95 5.96 -2.99 45.52 5.66 -2.18 46.24 5.81 2 0 1000.00 -999 ? >ILE^A 85 1.79 48.38 10.59 1.56 48.88 11.79 1.68 48.63 11.19 3 0 1000.00 -999 ? >ASN^A 86 5.00 47.25 5.66 3.17 46.40 4.94 4.08 46.82 5.30 2 0 1000.00 -999 ? >ILE^A 87 8.13 46.89 10.86 8.00 46.70 12.16 8.06 46.79 11.51 3 0 1000.00 -999 ? >LYS^A 88 11.38 47.78 7.65 8.32 46.56 3.17 9.85 47.17 5.41 2 0 1000.00 -999 ? >GLY^A 89 14.85 47.94 9.30 14.79 47.82 8.45 14.82 47.88 8.88 1 0 1000.00 -999 ? >PHE^A 90 16.13 50.67 5.71 13.95 50.37 3.96 15.04 50.52 4.84 3 0 1000.00 -999 ? >THR.A 91 21.37 50.21 8.27 22.05 48.17 8.49 21.71 49.19 8.38 2 0 1000.00 -999 ? >ASP.A 92 25.01 53.41 7.49 26.03 52.82 9.27 25.52 53.12 8.38 2 0 1000.00 -999 ? >ASP.A 93 27.68 50.77 3.88 28.94 52.43 3.99 28.31 51.60 3.93 2 0 1000.00 -999 ? >VAL.A 94 29.21 49.92 8.42 30.11 51.50 9.66 29.66 50.71 9.04 3 0 1000.00 -999 ? >GLN.A 95 30.04 44.60 7.55 28.07 44.93 6.75 29.06 44.77 7.15 2 0 1000.00 -999 ? >PRO.A 96 27.24 43.35 12.28 28.43 45.29 12.32 27.84 44.32 12.30 3 0 1000.00 -999 ? >SER.A 97 31.22 44.31 15.43 32.81 44.32 17.20 32.02 44.32 16.31 2 0 1000.00 -999 ? >ALA.A 98 32.29 40.66 14.77 33.24 40.17 13.65 32.76 40.42 14.21 2 0 1000.00 -999 ? >ALA.A 100 29.05 40.59 18.48 28.34 41.90 18.12 28.69 41.25 18.30 2 0 1000.00 -999 ? >ARG.A 101 23.68 36.52 20.38 20.79 37.43 19.77 22.24 36.98 20.07 2 0 1000.00 -999 ? >PHE.A 102 23.67 40.53 15.68 22.42 40.92 18.14 23.04 40.72 16.91 3 0 1000.00 -999 ? >LYS.A 103 27.06 38.13 11.23 27.09 32.94 8.06 27.08 35.54 9.64 2 0 1000.00 -999 ? >ASP~A 104 26.07 40.74 7.73 24.48 39.38 7.33 25.27 40.06 7.53 2 0 1000.00 -999 ? >ASN~A 105 23.89 45.45 7.96 25.23 46.67 9.03 24.56 46.06 8.50 2 0 1000.00 -999 ? >TRP~A 106 22.71 40.91 4.24 19.67 42.35 2.15 21.19 41.63 3.20 3 0 1000.00 -999 ? >GLU~A 107 22.32 37.93 10.30 23.13 36.30 11.39 22.72 37.11 10.85 2 0 1000.00 -999 ? >VAL~A 108 20.96 43.22 12.64 22.48 44.67 13.24 21.72 43.95 12.94 3 0 1000.00 -999 ? >SER~A 109 18.12 44.80 10.58 18.35 44.32 8.15 18.23 44.56 9.37 2 0 1000.00 -999 ? >ALA~A 110 16.01 41.59 10.59 16.39 40.21 9.97 16.20 40.90 10.28 2 0 1000.00 -999 ? >LEU~A 111 17.55 40.77 15.10 18.03 38.67 15.24 17.79 39.72 15.17 3 0 1000.00 -999 ? >ARG~A 112 18.37 47.47 14.52 20.91 49.15 15.07 19.64 48.31 14.79 2 0 1000.00 -999 ? >SER~A 113 12.42 44.56 12.75 12.74 42.86 11.00 12.58 43.71 11.88 2 0 1000.00 -999 ? >VAL~A 114 11.11 41.47 14.58 11.64 39.37 15.13 11.37 40.42 14.85 3 0 1000.00 -999 ? >ASN~A 115 13.00 43.39 18.61 13.97 41.58 19.19 13.49 42.48 18.90 2 0 1000.00 -999 ? >VAL~A 116 9.70 46.15 16.77 10.10 48.03 15.65 9.90 47.09 16.21 3 0 1000.00 -999 ? >LEU~A 117 7.31 42.54 14.56 5.94 41.17 13.65 6.63 41.85 14.10 3 0 1000.00 -999 ? >ARG~A 118 9.66 39.34 19.30 10.90 37.97 21.77 10.28 38.66 20.54 2 0 1000.00 -999 ? >TYR~A 119 6.29 47.79 21.07 4.94 49.84 22.34 5.61 48.81 21.71 3 0 1000.00 -999 ? >PHE~A 120 3.70 47.76 16.91 4.78 50.34 16.93 4.24 49.05 16.92 3 0 1000.00 -999 ? >LEU~A 121 2.58 40.95 18.34 2.68 40.01 16.33 2.63 40.48 17.34 3 0 1000.00 -999 ? >GLY~A 122 2.22 42.66 22.57 1.85 43.19 22.02 2.03 42.92 22.29 1 0 1000.00 -999 ? >ALA~A 123 0.28 45.92 22.32 0.82 47.20 21.70 0.55 46.56 22.01 2 0 1000.00 -999 ? >GLY.A 124 -2.66 44.07 20.76 -2.16 44.48 20.26 -2.41 44.28 20.51 1 0 1000.00 -999 ? >ILE.A 125 -1.07 45.79 16.34 -1.63 47.03 15.98 -1.35 46.41 16.16 3 0 1000.00 -999 ? >GLU~A 126 -5.29 41.74 12.95 -6.99 42.11 11.75 -6.14 41.93 12.35 2 0 1000.00 -999 ? >PRO~A 127 -1.70 38.77 15.40 -1.70 40.45 13.90 -1.70 39.61 14.65 3 0 1000.00 -999 ? >ALA~A 128 -2.56 40.09 9.98 -4.02 39.64 9.57 -3.29 39.87 9.78 2 0 1000.00 -999 ? >ARG.A 129 -4.28 46.14 11.91 -3.89 49.03 12.91 -4.08 47.58 12.41 2 0 1000.00 -999 ? >LEU^A 130 2.26 43.37 11.90 2.07 44.69 13.61 2.17 44.03 12.76 3 0 1000.00 -999 ? >THR^A 131 4.97 42.68 8.51 4.60 42.97 6.33 4.79 42.83 7.42 2 0 1000.00 -999 ? >ALA^A 132 8.61 43.25 9.61 8.72 42.97 11.16 8.66 43.11 10.39 2 0 1000.00 -999 ? >THR^A 133 11.47 42.96 7.18 10.85 42.75 5.08 11.16 42.86 6.13 2 0 1000.00 -999 ? >GLY^A 134 15.24 43.48 7.51 14.85 43.29 6.80 15.04 43.39 7.16 1 0 1000.00 -999 ? >LEU^A 135 15.78 46.44 3.87 13.95 45.93 2.72 14.86 46.18 3.30 3 0 1000.00 -999 ? >GLY^A 136 20.20 45.78 5.76 19.70 46.32 5.38 19.95 46.05 5.57 1 0 1000.00 -999 ? >GLU.A 137 24.50 46.72 3.34 26.47 46.56 4.11 25.48 46.64 3.72 2 0 1000.00 -999 ? >LEU.A 138 19.11 46.75 0.44 18.53 45.41 -1.24 18.82 46.08 -0.40 3 0 1000.00 -999 ? >ASP.A 139 17.32 50.86 -1.34 16.65 49.59 -2.87 16.99 50.23 -2.10 2 0 1000.00 -999 ? >PRO.A 140 22.75 52.76 -0.15 20.57 52.79 0.41 21.66 52.78 0.13 3 0 1000.00 -999 ? >LEU.A 141 17.47 56.52 2.42 15.38 57.03 2.57 16.42 56.77 2.50 3 0 1000.00 -999 ? >PHE.A 142 20.11 60.27 2.58 17.67 61.61 3.08 18.89 60.94 2.83 3 0 1000.00 -999 ? >PRO.A 143 24.33 59.51 -1.87 24.12 58.16 -0.07 24.23 58.84 -0.97 3 0 1000.00 -999 ? >ASN.A 144 27.15 54.91 2.80 25.35 53.99 3.54 26.25 54.45 3.17 2 0 1000.00 -999 ? >THR.A 145 29.46 59.24 2.09 28.67 60.00 0.25 29.06 59.62 1.17 2 0 1000.00 -999 ? >SER~A 146 29.32 61.12 5.38 27.32 62.40 4.91 28.32 61.76 5.15 2 0 1000.00 -999 ? >ASP~A 147 28.92 61.34 10.20 30.62 60.35 10.93 29.77 60.84 10.56 2 0 1000.00 -999 ? >GLU~A 148 25.77 65.18 8.73 27.91 65.23 8.91 26.84 65.21 8.82 2 0 1000.00 -999 ? >ASN~A 149 24.75 60.32 3.97 24.69 62.06 2.67 24.72 61.19 3.32 2 0 1000.00 -999 ? >ARG~A 150 28.57 55.85 7.26 30.76 58.04 7.32 29.67 56.95 7.29 2 0 1000.00 -999 ? >ALA~A 151 22.89 58.44 10.23 23.18 59.66 11.11 23.04 59.05 10.67 2 0 1000.00 -999 ? >ARG~A 152 19.48 62.45 6.17 18.01 64.74 7.60 18.74 63.59 6.88 2 0 1000.00 -999 ? >ASN~A 153 21.44 54.90 5.81 21.75 55.90 3.95 21.60 55.40 4.88 2 0 1000.00 -999 ? >ARG~A 154 23.65 53.71 11.94 25.09 56.45 12.03 24.37 55.08 11.99 2 0 1000.00 -999 ? >ARG^A 155 15.44 55.26 7.19 16.39 53.86 4.54 15.91 54.56 5.86 2 0 1000.00 -999 ? >VAL^A 156 13.26 51.87 11.06 12.67 50.50 12.70 12.97 51.19 11.88 3 0 1000.00 -999 ? >GLU^A 157 11.67 53.59 6.74 11.81 53.78 4.62 11.74 53.68 5.68 2 0 1000.00 -999 ? >PHE^A 158 6.61 52.22 11.61 8.00 51.53 13.95 7.30 51.88 12.78 3 0 1000.00 -999 ? >VAL^A 159 5.22 51.76 5.63 6.41 51.37 3.87 5.81 51.57 4.75 3 0 1000.00 -999 ? >LEU^A 160 1.01 53.37 6.88 1.60 53.56 8.99 1.31 53.46 7.93 3 0 1000.00 -999 ? >GLU^A 161 0.93 50.28 1.75 1.29 48.99 0.12 1.11 49.64 0.93 2 0 1000.00 -999 ? >ARG.A 162 -7.91 53.85 3.27 -8.41 55.92 5.57 -8.16 54.89 4.42 2 0 1000.00 -999 ? >GLU.A 167 -6.16 35.23 3.70 -4.65 34.37 4.92 -5.40 34.80 4.31 2 0 1000.00 -999 ? >GLY.A 168 -11.98 34.72 4.39 -11.30 34.35 4.60 -11.64 34.53 4.49 1 0 1000.00 -999 ? >HIS.A 169 -13.19 30.29 5.43 -15.28 30.51 5.39 -14.24 30.40 5.41 3 0 1000.00 -999 ? >HIS.A 170 -5.59 32.34 8.98 -3.50 32.44 9.00 -4.54 32.39 8.99 3 0 1000.00 -999 ? >HIS.A 172 -2.24 29.31 9.47 -1.03 30.21 8.02 -1.64 29.76 8.74 3 0 1000.00 -999 ? >GLN~B 9 -15.31 43.76 -5.01 -16.64 43.83 -3.32 -15.98 43.79 -4.17 2 0 1000.00 -999 ? >GLU~B 11 -14.66 40.24 -14.10 -15.37 41.86 -15.23 -15.02 41.05 -14.67 2 0 1000.00 -999 ? >LEU~B 12 -10.35 41.40 -8.77 -9.24 42.05 -7.00 -9.80 41.72 -7.88 3 0 1000.00 -999 ? >ILE~B 13 -12.14 36.61 -6.79 -12.19 36.81 -5.92 -12.17 36.71 -6.36 3 0 1000.00 -999 ? >GLU~B 14 -13.59 34.45 -11.54 -13.09 32.75 -10.34 -13.34 33.60 -10.94 2 0 1000.00 -999 ? >ALA~B 15 -8.02 36.71 -12.59 -7.73 38.17 -12.85 -7.87 37.44 -12.72 2 0 1000.00 -999 ? >GLN~B 16 -5.33 36.10 -7.06 -3.56 37.33 -7.27 -4.45 36.72 -7.16 2 0 1000.00 -999 ? >ARG~B 17 -10.83 29.93 -9.64 -12.18 30.49 -6.92 -11.51 30.21 -8.28 2 0 1000.00 -999 ? >GLN~B 18 -8.12 32.62 -15.01 -8.18 30.60 -15.74 -8.15 31.61 -15.37 2 0 1000.00 -999 ? >THR~B 19 -2.89 33.03 -12.02 -1.97 34.93 -11.56 -2.43 33.98 -11.79 2 0 1000.00 -999 ? >TYR~B 20 -4.30 29.33 -7.14 -4.21 27.25 -5.29 -4.25 28.29 -6.21 3 0 1000.00 -999 ? >ASN~B 21 -5.40 27.51 -12.41 -7.09 27.18 -11.14 -6.24 27.34 -11.78 2 0 1000.00 -999 ? >GLU~B 22 0.22 30.18 -15.43 0.59 32.20 -15.98 0.40 31.19 -15.71 2 0 1000.00 -999 ? >MET?B 23 1.12 28.65 -11.09 1.24 30.52 -7.31 1.18 29.59 -9.20 2 0 1000.00 -999 ? >ARG~B 24 -2.58 24.69 -7.11 -2.85 22.08 -5.45 -2.72 23.39 -6.28 2 0 1000.00 -999 ? >THR~B 25 0.46 23.69 -13.28 -0.90 23.50 -14.92 -0.22 23.60 -14.10 2 0 1000.00 -999 ? >TYR~B 26 5.53 27.35 -13.16 8.13 28.27 -12.59 6.83 27.81 -12.87 3 0 1000.00 -999 ? >PHE~B 27 4.25 25.18 -8.25 4.30 27.76 -7.07 4.28 26.47 -7.66 3 0 1000.00 -999 ? >THR~B 28 4.00 20.25 -11.55 2.17 19.10 -11.68 3.08 19.68 -11.62 2 0 1000.00 -999 ? >VAL~B 29 5.93 20.87 -14.76 5.67 21.99 -16.65 5.80 21.43 -15.71 3 0 1000.00 -999 ? >ASN~B 30 9.28 23.10 -12.03 9.86 24.54 -13.52 9.57 23.82 -12.78 2 0 1000.00 -999 ? >GLY.B 31 8.52 18.69 -10.40 8.49 19.43 -10.16 8.51 19.06 -10.28 1 0 1000.00 -999 ? >VAL.B 32 8.18 20.70 -7.13 9.30 22.56 -7.55 8.74 21.63 -7.34 3 0 1000.00 -999 ? >GLU.B 33 3.40 18.09 -7.92 5.01 17.27 -9.06 4.21 17.68 -8.49 2 0 1000.00 -999 ? >GLY.B 34 5.17 17.56 -3.85 5.49 18.34 -3.87 5.33 17.95 -3.86 1 0 1000.00 -999 ? >VAL.B 35 7.10 20.26 -1.97 9.25 20.36 -1.80 8.18 20.31 -1.89 3 0 1000.00 -999 ? >ILE.B 36 5.34 24.45 -3.67 5.98 25.65 -4.21 5.66 25.05 -3.94 3 0 1000.00 -999 ? >GLY^B 37 1.76 23.43 -0.70 2.16 24.10 -1.12 1.96 23.76 -0.91 1 0 1000.00 -999 ? >ALA^B 38 -0.74 25.85 -2.20 -0.48 25.89 -3.69 -0.61 25.87 -2.94 2 0 1000.00 -999 ? >VAL^B 39 -4.11 27.28 -1.30 -3.97 26.92 0.88 -4.04 27.10 -0.21 3 0 1000.00 -999 ? >PHE^B 40 -7.48 30.87 -4.85 -8.85 33.01 -6.07 -8.16 31.94 -5.46 3 0 1000.00 -999 ? >ASP^B 41 -8.16 31.96 0.92 -9.67 32.66 2.28 -8.92 32.31 1.60 2 0 1000.00 -999 ? >GLU.B 42 -12.73 34.65 -0.69 -13.66 35.75 0.91 -13.19 35.20 0.11 2 0 1000.00 -999 ? >GLY.B 43 -7.71 36.08 -4.34 -7.58 35.65 -3.70 -7.64 35.87 -4.02 1 0 1000.00 -999 ? >VAL^B 44 -5.09 35.48 -1.61 -4.86 36.40 0.38 -4.97 35.94 -0.62 3 0 1000.00 -999 ? >ILE^B 45 -1.89 32.80 -4.03 -1.61 32.42 -5.37 -1.75 32.61 -4.70 3 0 1000.00 -999 ? >THR^B 46 -0.64 31.06 0.13 -1.08 31.22 2.25 -0.86 31.14 1.19 2 0 1000.00 -999 ? >LEU^B 47 3.29 29.18 -1.84 2.72 29.66 -3.92 3.01 29.42 -2.88 3 0 1000.00 -999 ? >ARG^B 48 1.23 26.14 4.59 -1.66 27.09 4.68 -0.22 26.62 4.64 2 0 1000.00 -999 ? >VAL^B 49 7.41 25.19 1.78 8.84 25.79 0.24 8.13 25.49 1.01 3 0 1000.00 -999 ? >PRO^B 50 7.91 21.09 3.24 8.61 23.17 3.87 8.26 22.13 3.55 3 0 1000.00 -999 ? >SER~B 51 11.81 24.28 6.47 11.18 25.79 8.30 11.49 25.04 7.38 2 0 1000.00 -999 ? >GLU~B 52 12.91 18.26 5.24 14.93 17.69 5.64 13.92 17.97 5.44 2 0 1000.00 -999 ? >VAL~B 53 13.69 21.66 2.24 12.29 21.33 0.57 12.99 21.49 1.41 3 0 1000.00 -999 ? >LEU~B 54 14.10 26.38 2.94 12.67 27.17 1.49 13.39 26.78 2.22 3 0 1000.00 -999 ? >PHE~B 55 16.06 27.11 6.44 14.65 29.39 5.51 15.36 28.25 5.98 3 0 1000.00 -999 ? >ALA.B 56 19.40 22.48 7.81 20.96 22.31 7.77 20.18 22.40 7.79 2 0 1000.00 -999 ? >PRO.B 57 18.75 19.74 11.18 18.39 21.92 10.71 18.57 20.83 10.95 3 0 1000.00 -999 ? >GLY.B 58 19.79 24.61 13.76 19.68 24.79 12.95 19.73 24.70 13.35 1 0 1000.00 -999 ? >ALA.B 59 20.88 26.80 10.82 21.63 26.04 9.67 21.25 26.42 10.25 2 0 1000.00 -999 ? >VAL.B 60 19.35 29.97 9.33 19.72 31.44 10.99 19.54 30.70 10.16 3 0 1000.00 -999 ? >GLU.B 61 23.46 31.01 6.45 23.86 30.62 8.54 23.66 30.82 7.49 2 0 1000.00 -999 ? >LEU.B 62 19.20 29.07 1.50 17.49 30.25 0.93 18.34 29.66 1.22 3 0 1000.00 -999 ? >ALA~B 63 20.64 24.78 2.48 19.80 23.66 3.10 20.22 24.22 2.79 2 0 1000.00 -999 ? >PRO~B 64 23.86 22.34 0.54 21.97 23.44 -0.05 22.91 22.89 0.25 3 0 1000.00 -999 ? >GLY~B 65 18.77 21.34 -1.17 18.80 22.13 -1.03 18.79 21.73 -1.10 1 0 1000.00 -999 ? >ALA~B 66 16.76 24.58 -1.44 17.02 25.76 -0.58 16.89 25.17 -1.01 2 0 1000.00 -999 ? >ASP~B 67 19.20 24.59 -5.63 21.04 25.38 -4.89 20.12 24.99 -5.26 2 0 1000.00 -999 ? >ARG~B 68 13.77 20.24 -8.48 16.13 18.92 -9.98 14.95 19.58 -9.23 2 0 1000.00 -999 ? >VAL~B 69 12.28 25.08 -5.13 11.00 24.46 -3.41 11.64 24.77 -4.27 3 0 1000.00 -999 ? >LEU~B 70 15.14 28.80 -4.16 15.43 29.27 -2.09 15.29 29.03 -3.12 3 0 1000.00 -999 ? >ALA~B 71 14.65 28.65 -8.64 15.54 27.71 -9.42 15.10 28.18 -9.03 2 0 1000.00 -999 ? >THR~B 72 11.07 27.68 -9.34 9.96 25.85 -9.45 10.51 26.76 -9.39 2 0 1000.00 -999 ? >LEU~B 73 9.70 30.60 -5.61 8.30 29.58 -4.29 9.00 30.09 -4.95 3 0 1000.00 -999 ? >LYS~B 74 12.18 32.98 -8.49 16.99 31.57 -10.38 14.59 32.27 -9.43 2 0 1000.00 -999 ? >ASP~B 75 11.25 31.39 -12.93 13.28 31.28 -13.44 12.27 31.33 -13.18 2 0 1000.00 -999 ? >LEU~B 76 6.68 31.76 -9.94 4.59 31.84 -9.30 5.63 31.80 -9.62 3 0 1000.00 -999 ? >PHE~B 77 8.20 35.27 -6.66 7.22 33.65 -4.53 7.71 34.46 -5.60 3 0 1000.00 -999 ? >ILE~B 78 11.19 37.00 -12.61 12.55 37.12 -12.95 11.87 37.06 -12.78 3 0 1000.00 -999 ? >ARG~B 79 8.81 35.61 -16.95 11.55 36.63 -17.91 10.18 36.12 -17.43 2 0 1000.00 -999 ? >ARG~B 80 1.85 35.95 -13.87 2.30 35.29 -16.95 2.08 35.62 -15.41 2 0 1000.00 -999 ? >ARG.B 81 7.62 42.67 -14.37 9.00 44.92 -12.75 8.31 43.80 -13.56 2 0 1000.00 -999 ? >GLU.B 82 -0.17 40.58 -11.10 0.66 38.88 -12.16 0.24 39.73 -11.63 2 0 1000.00 -999 ? >GLN^B 83 1.37 37.66 -8.45 -0.73 37.78 -7.96 0.32 37.72 -8.21 2 0 1000.00 -999 ? >ASN^B 84 2.55 42.24 -3.09 2.73 44.26 -3.76 2.64 43.25 -3.42 2 0 1000.00 -999 ? >ILE^B 85 6.42 37.95 -2.77 7.07 37.38 -3.62 6.74 37.67 -3.20 3 0 1000.00 -999 ? >ASN^B 86 3.63 38.79 2.42 2.98 40.71 1.76 3.31 39.75 2.09 2 0 1000.00 -999 ? >ILE^B 87 8.82 35.86 2.81 9.98 35.53 2.20 9.40 35.69 2.51 3 0 1000.00 -999 ? >LYS^B 88 6.59 34.43 6.59 0.31 35.58 6.87 3.45 35.00 6.73 2 0 1000.00 -999 ? >GLY^B 89 9.04 32.17 8.52 8.35 32.51 8.91 8.70 32.34 8.72 1 0 1000.00 -999 ? >PHE^B 90 5.09 30.30 10.38 3.15 32.17 9.61 4.12 31.23 10.00 3 0 1000.00 -999 ? >THR.B 91 8.82 27.32 13.67 10.08 28.58 14.91 9.45 27.95 14.29 2 0 1000.00 -999 ? >ASP.B 92 7.44 23.17 15.87 9.52 22.66 16.19 8.48 22.91 16.03 2 0 1000.00 -999 ? >ASP.B 93 6.08 25.34 20.49 5.41 23.40 21.02 5.74 24.37 20.76 2 0 1000.00 -999 ? >VAL.B 94 10.54 23.42 20.33 11.13 21.35 19.88 10.84 22.39 20.10 3 0 1000.00 -999 ? >GLN.B 95 12.24 26.87 23.82 11.11 28.14 22.54 11.68 27.50 23.18 2 0 1000.00 -999 ? >PRO.B 96 16.19 28.50 19.92 15.96 26.29 20.29 16.07 27.40 20.11 3 0 1000.00 -999 ? >SER.B 97 19.64 24.62 21.92 20.56 22.81 20.62 20.10 23.72 21.27 2 0 1000.00 -999 ? >ALA.B 98 20.63 26.60 25.02 20.57 26.12 26.48 20.60 26.36 25.75 2 0 1000.00 -999 ? >ASN.B 99 24.90 25.31 23.24 23.98 23.83 21.99 24.44 24.57 22.62 2 0 1000.00 -999 ? >ALA.B 100 23.02 28.08 19.97 21.82 27.57 19.17 22.42 27.83 19.57 2 0 1000.00 -999 ? >ARG.B 101 25.16 32.74 15.52 24.15 34.21 13.01 24.65 33.48 14.26 2 0 1000.00 -999 ? >PHE.B 102 19.85 31.19 16.22 21.40 30.80 13.95 20.62 30.99 15.09 3 0 1000.00 -999 ? >LYS.B 103 17.90 33.16 21.69 18.56 37.78 23.95 18.23 35.47 22.82 2 0 1000.00 -999 ? >ASP~B 104 13.66 32.60 21.39 13.73 34.65 20.75 13.69 33.63 21.07 2 0 1000.00 -999 ? >ASN~B 105 11.13 30.01 17.88 11.80 27.97 17.99 11.46 28.99 17.94 2 0 1000.00 -999 ? >TRP~B 106 9.82 35.38 19.96 6.88 36.65 17.65 8.35 36.01 18.81 3 0 1000.00 -999 ? >GLU~B 107 16.43 36.04 18.07 18.25 36.47 18.98 17.34 36.25 18.53 2 0 1000.00 -999 ? >VAL~B 108 15.47 31.62 14.21 15.47 29.47 14.74 15.47 30.55 14.47 3 0 1000.00 -999 ? >SER~B 109 12.42 32.51 12.07 10.74 33.60 13.43 11.58 33.06 12.75 2 0 1000.00 -999 ? >ALA~B 110 13.51 36.13 11.50 13.72 37.21 12.58 13.61 36.67 12.04 2 0 1000.00 -999 ? >LEU~B 111 18.19 34.65 11.13 19.36 36.01 12.45 18.77 35.33 11.79 3 0 1000.00 -999 ? >ARG~B 112 14.74 28.89 9.70 15.13 25.91 10.40 14.94 27.40 10.05 2 0 1000.00 -999 ? >SER~B 113 13.07 34.90 6.62 11.06 34.76 7.86 12.07 34.83 7.24 2 0 1000.00 -999 ? >VAL~B 114 15.81 37.43 5.81 17.46 38.67 6.65 16.64 38.05 6.23 3 0 1000.00 -999 ? >ASN~B 115 18.60 33.62 4.91 20.25 34.37 5.99 19.43 34.00 5.45 2 0 1000.00 -999 ? >VAL~B 116 14.96 33.76 1.96 13.19 32.47 2.16 14.07 33.12 2.06 3 0 1000.00 -999 ? >LEU~B 117 14.22 38.56 2.30 13.66 40.60 2.00 13.94 39.58 2.15 3 0 1000.00 -999 ? >ARG~B 118 20.45 37.94 3.14 23.38 37.42 3.89 21.91 37.68 3.52 2 0 1000.00 -999 ? >TYR~B 119 17.13 32.92 -3.48 16.93 31.48 -5.87 17.03 32.20 -4.68 3 0 1000.00 -999 ? >PHE~B 120 12.81 35.46 -3.73 12.00 32.74 -3.69 12.41 34.10 -3.71 3 0 1000.00 -999 ? >LEU~B 121 16.86 41.06 -2.55 15.56 42.35 -1.42 16.21 41.70 -1.98 3 0 1000.00 -999 ? >GLY~B 122 19.67 38.72 -5.30 18.91 38.77 -5.61 19.29 38.75 -5.45 1 0 1000.00 -999 ? >ALA~B 123 17.62 37.60 -8.29 16.70 36.39 -8.18 17.16 36.99 -8.24 2 0 1000.00 -999 ? >GLY.B 124 16.30 41.08 -9.13 15.85 40.70 -8.62 16.08 40.89 -8.88 1 0 1000.00 -999 ? >ILE.B 125 12.20 39.97 -6.59 11.15 39.32 -7.28 11.67 39.64 -6.93 3 0 1000.00 -999 ? >GLU~B 126 10.80 47.03 -7.13 8.96 48.11 -7.49 9.88 47.57 -7.31 2 0 1000.00 -999 ? >PRO~B 127 14.42 46.22 -3.37 12.37 45.26 -3.56 13.39 45.74 -3.46 3 0 1000.00 -999 ? >ALA~B 128 8.92 47.11 -2.91 8.57 48.34 -3.72 8.74 47.72 -3.32 2 0 1000.00 -999 ? >ARG.B 129 7.44 42.94 -7.59 7.18 40.06 -8.75 7.31 41.50 -8.17 2 0 1000.00 -999 ? >LEU^B 130 10.18 41.47 -1.04 10.87 39.84 -2.33 10.52 40.66 -1.69 3 0 1000.00 -999 ? >THR^B 131 8.23 41.46 2.89 6.22 42.03 3.40 7.22 41.74 3.14 2 0 1000.00 -999 ? >ALA^B 132 9.79 38.78 5.04 11.19 38.40 4.41 10.49 38.59 4.72 2 0 1000.00 -999 ? >THR^B 133 8.68 38.32 8.60 7.01 39.58 9.12 7.85 38.95 8.86 2 0 1000.00 -999 ? >GLY^B 134 9.78 35.97 11.37 9.12 36.52 11.37 9.45 36.24 11.37 1 0 1000.00 -999 ? >LEU^B 135 5.31 34.71 12.42 4.19 36.39 11.58 4.75 35.55 12.00 3 0 1000.00 -999 ? >GLY^B 136 8.24 32.15 15.31 7.55 32.11 14.88 7.89 32.13 15.09 1 0 1000.00 -999 ? >GLU.B 137 7.39 29.09 18.82 7.69 28.80 20.91 7.54 28.95 19.86 2 0 1000.00 -999 ? >LEU.B 138 2.78 33.57 16.00 2.74 34.97 17.73 2.76 34.27 16.86 3 0 1000.00 -999 ? >ASP.B 139 0.05 31.93 12.80 -1.62 31.92 11.50 -0.79 31.93 12.15 2 0 1000.00 -999 ? >PRO.B 140 0.12 27.24 16.39 0.58 27.88 14.27 0.35 27.56 15.33 3 0 1000.00 -999 ? >LEU.B 141 0.06 24.64 10.03 -0.17 25.30 8.01 -0.05 24.97 9.02 3 0 1000.00 -999 ? >PHE.B 142 -1.38 20.60 11.65 -2.40 19.95 9.14 -1.89 20.27 10.40 3 0 1000.00 -999 ? >PRO.B 143 -3.63 21.23 17.15 -1.56 22.00 16.63 -2.60 21.61 16.89 3 0 1000.00 -999 ? >ASN.B 144 3.24 22.08 19.02 3.86 23.51 17.55 3.55 22.79 18.29 2 0 1000.00 -999 ? >THR.B 145 0.99 17.69 19.65 -1.08 18.27 19.77 -0.04 17.98 19.71 2 0 1000.00 -999 ? >SER~B 146 2.83 15.17 17.44 1.67 15.09 15.31 2.25 15.13 16.37 2 0 1000.00 -999 ? >ASP~B 147 7.04 13.73 15.44 7.91 13.27 17.31 7.48 13.50 16.38 2 0 1000.00 -999 ? >GLU~B 148 2.76 13.96 10.43 0.93 12.83 10.18 1.84 13.39 10.31 2 0 1000.00 -999 ? >ASN~B 149 1.36 18.34 14.63 -0.59 17.53 14.22 0.39 17.94 14.43 2 0 1000.00 -999 ? >ARG~B 150 6.79 19.15 18.18 5.52 16.77 19.69 6.15 17.96 18.93 2 0 1000.00 -999 ? >ALA~B 151 7.29 19.18 11.18 7.52 17.81 10.51 7.40 18.50 10.84 2 0 1000.00 -999 ? >ARG~B 152 1.38 18.46 8.41 0.15 15.95 9.69 0.77 17.21 9.05 2 0 1000.00 -999 ? >ASN~B 153 4.51 24.00 13.14 2.51 23.56 13.76 3.51 23.78 13.45 2 0 1000.00 -999 ? >ARG~B 154 10.81 22.25 12.75 10.24 19.21 12.92 10.53 20.73 12.83 2 0 1000.00 -999 ? >ARG^B 155 4.54 26.42 8.41 2.77 27.94 10.42 3.65 27.18 9.42 2 0 1000.00 -999 ? >VAL^B 156 8.08 29.21 5.16 9.94 30.25 4.57 9.01 29.73 4.87 3 0 1000.00 -999 ? >GLU^B 157 3.47 29.72 5.45 1.60 29.74 6.49 2.54 29.73 5.97 2 0 1000.00 -999 ? >PHE^B 158 6.76 32.03 -0.43 9.36 31.05 -0.05 8.06 31.54 -0.24 3 0 1000.00 -999 ? >VAL^B 159 1.42 34.92 0.61 0.23 35.40 2.43 0.82 35.16 1.52 3 0 1000.00 -999 ? >LEU^B 160 1.04 35.58 -4.08 2.94 34.55 -4.48 1.99 35.06 -4.28 3 0 1000.00 -999 ? >GLU^B 161 -2.32 39.43 -0.99 -2.46 40.56 0.77 -2.39 39.99 -0.11 2 0 1000.00 -999 ? >ARG^B 162 -4.35 41.52 -9.88 -3.81 39.09 -11.72 -4.08 40.31 -10.80 2 0 1000.00 -999 ? >ARG.B 163 2.79 45.01 -7.71 4.60 47.11 -6.32 3.69 46.06 -7.02 2 0 1000.00 -999 ?