REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 24-OCT-08 3F08 COMPND UNCHARACTERIZED PROTEIN Q6HG14; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THURINGIENSIS SEROVAR KONKUKIAN; SOURCE 3 ORGANISM_TAXID: 180856; SOURCE 4 STRAIN: BL21(DE3) + MAGIC; SOURCE 5 GENE: BT9727_3189; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) + MAGIC AUTHOR A.P.KUZIN,M.ABASHIDZE,J.SEETHARAMAN,H.WANG,L.MAO,C.CICCOSANTI,R.XIAO, AUTHOR 2 R.NAIR,M.C.BARAN,G.V.T.SWAPNA,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 8 8 HET MSE A 75 8 HET MSE B 1 8 HET MSE B 8 8 HET MSE B 75 8 >ALA.A 2 57.88 28.71 6.37 58.64 27.71 7.23 58.26 28.21 6.80 2 0 1000.00 -999 ? >HIS^A 3 58.19 29.66 1.59 59.47 31.32 1.47 58.83 30.49 1.53 3 0 1000.00 -999 ? >THR^A 4 59.87 25.26 0.49 60.43 23.24 1.02 60.15 24.25 0.76 2 0 1000.00 -999 ? >THR^A 5 59.86 24.26 -3.16 58.69 25.63 -4.35 59.27 24.95 -3.76 2 0 1000.00 -999 ? >THR^A 6 61.56 21.76 -5.39 61.86 19.66 -4.99 61.71 20.71 -5.19 2 0 1000.00 -999 ? >SER^A 7 61.40 21.10 -9.12 60.64 23.33 -9.68 61.02 22.22 -9.40 2 0 1000.00 -999 ? >MET?A 8 62.43 18.22 -11.33 64.74 16.22 -9.44 63.59 17.22 -10.38 2 0 1000.00 -999 ? >GLU^A 9 63.93 19.22 -16.41 62.53 19.91 -17.84 63.23 19.56 -17.13 2 0 1000.00 -999 ? >ILE^A 10 59.18 14.14 -15.26 59.20 14.07 -14.44 59.19 14.10 -14.85 3 0 1000.00 -999 ? >PHE.A 11 63.20 11.97 -20.42 64.93 12.94 -22.40 64.06 12.46 -21.41 3 0 1000.00 -999 ? >GLY.A 12 57.50 12.37 -20.31 57.79 13.21 -20.23 57.64 12.79 -20.27 1 0 1000.00 -999 ? >SER~A 13 55.10 14.78 -22.00 53.16 13.55 -22.74 54.13 14.16 -22.37 2 0 1000.00 -999 ? >THR~A 14 53.02 17.00 -19.71 52.79 18.96 -20.58 52.90 17.98 -20.14 2 0 1000.00 -999 ? >GLU~A 15 48.36 14.08 -22.52 47.84 14.13 -24.56 48.10 14.10 -23.54 2 0 1000.00 -999 ? >GLN~A 16 53.02 10.62 -21.83 54.80 9.89 -22.75 53.91 10.25 -22.29 2 0 1000.00 -999 ? >VAL~A 17 53.19 12.96 -16.39 55.00 14.03 -15.85 54.10 13.50 -16.12 3 0 1000.00 -999 ? >TRP~A 18 46.64 16.22 -16.00 47.23 17.54 -12.33 46.93 16.88 -14.16 3 0 1000.00 -999 ? >GLN~A 19 47.16 9.39 -17.83 45.14 10.10 -17.65 46.15 9.74 -17.74 2 0 1000.00 -999 ? >LEU~A 20 51.63 9.16 -14.02 52.73 7.69 -12.88 52.18 8.43 -13.45 3 0 1000.00 -999 ? >ILE~A 21 51.64 12.88 -10.66 52.84 13.55 -11.05 52.24 13.21 -10.86 3 0 1000.00 -999 ? >GLY~A 22 47.14 14.12 -11.40 47.14 13.43 -11.06 47.14 13.78 -11.23 1 0 1000.00 -999 ? >GLY.A 23 44.79 11.81 -9.52 45.47 12.14 -9.20 45.13 11.97 -9.36 1 0 1000.00 -999 ? >PHE.A 24 43.26 13.82 -3.90 43.60 15.05 -1.41 43.43 14.44 -2.66 3 0 1000.00 -999 ? >ASN.A 25 43.00 8.00 -5.13 42.94 6.32 -3.80 42.97 7.16 -4.47 2 0 1000.00 -999 ? >SER~A 26 47.27 8.08 -7.31 46.02 8.57 -9.31 46.64 8.33 -8.31 2 0 1000.00 -999 ? >LEU~A 27 50.17 9.16 -3.52 50.39 11.26 -3.02 50.28 10.21 -3.27 3 0 1000.00 -999 ? >PRO~A 28 48.63 4.57 -4.28 50.61 5.56 -4.60 49.62 5.07 -4.44 3 0 1000.00 -999 ? >ASP~A 29 50.29 5.34 -9.46 48.41 4.36 -9.47 49.35 4.85 -9.46 2 0 1000.00 -999 ? >TRP~A 30 52.11 9.46 -8.52 54.36 12.22 -6.84 53.23 10.84 -7.68 3 0 1000.00 -999 ? >LEU~A 31 54.65 8.98 -4.01 55.47 10.56 -2.79 55.06 9.77 -3.40 3 0 1000.00 -999 ? >PRO.A 32 59.05 5.62 -4.33 57.17 5.79 -3.16 58.11 5.70 -3.74 3 0 1000.00 -999 ? >TYR.A 33 56.76 8.99 2.27 56.36 9.81 4.93 56.56 9.40 3.60 3 0 1000.00 -999 ? >ILE.A 34 52.05 7.53 -0.37 51.47 8.03 0.87 51.76 7.78 0.25 3 0 1000.00 -999 ? >PRO.A 35 53.04 2.35 1.70 52.51 3.29 -0.25 52.78 2.82 0.73 3 0 1000.00 -999 ? >SER^A 36 48.59 2.85 0.17 46.85 1.68 1.39 47.72 2.26 0.78 2 0 1000.00 -999 ? >SER^A 37 45.79 5.32 -0.46 45.45 7.49 -1.55 45.62 6.41 -1.00 2 0 1000.00 -999 ? >LYS^A 38 42.00 5.49 -0.26 42.07 3.94 5.18 42.03 4.71 2.46 2 0 1000.00 -999 ? >LEU^A 39 39.02 8.59 -2.30 40.28 9.52 -3.76 39.65 9.06 -3.03 3 0 1000.00 -999 ? >THR^A 40 36.49 9.30 1.31 37.49 9.26 3.25 36.99 9.28 2.28 2 0 1000.00 -999 ? >GLU~A 41 34.97 13.22 3.12 33.07 13.45 4.00 34.02 13.33 3.56 2 0 1000.00 -999 ? >GLY~A 42 33.39 11.46 -2.67 34.11 11.60 -2.33 33.75 11.53 -2.50 1 0 1000.00 -999 ? >GLY~A 43 37.06 11.84 -3.51 36.79 12.32 -2.95 36.93 12.08 -3.23 1 0 1000.00 -999 ? >ARG.A 44 34.63 17.35 -1.36 31.89 17.04 -0.02 33.26 17.20 -0.69 2 0 1000.00 -999 ? >VAL^A 45 39.83 13.39 1.15 39.39 13.80 3.24 39.61 13.59 2.20 3 0 1000.00 -999 ? >ARG^A 46 45.54 12.09 -1.15 47.75 13.74 -2.51 46.64 12.91 -1.83 2 0 1000.00 -999 ? >HIS^A 47 41.61 8.06 5.11 40.08 8.90 6.26 40.84 8.48 5.69 3 0 1000.00 -999 ? >LEU^A 48 48.28 8.54 2.73 48.02 9.89 1.07 48.15 9.22 1.90 3 0 1000.00 -999 ? >ALA^A 49 49.78 5.11 5.00 49.38 3.64 5.05 49.58 4.38 5.02 2 0 1000.00 -999 ? >ASN.A 50 54.28 6.91 5.53 54.50 6.68 7.63 54.39 6.80 6.58 2 0 1000.00 -999 ? >PRO.A 51 57.33 4.26 3.30 55.83 3.65 4.83 56.58 3.96 4.07 3 0 1000.00 -999 ? >ASP.A 52 56.51 4.29 9.56 58.40 4.95 8.90 57.46 4.62 9.23 2 0 1000.00 -999 ? >GLY.A 53 52.29 2.34 8.71 52.59 3.10 8.85 52.44 2.72 8.78 1 0 1000.00 -999 ? >GLU.A 54 53.69 6.37 11.33 55.20 7.81 11.66 54.45 7.09 11.50 2 0 1000.00 -999 ? >THR^A 55 48.38 7.36 8.63 46.77 6.45 9.76 47.57 6.91 9.19 2 0 1000.00 -999 ? >ILE^A 56 49.28 11.00 5.82 50.52 11.65 5.47 49.90 11.33 5.65 3 0 1000.00 -999 ? >ILE^A 57 43.75 12.37 7.12 42.53 11.86 7.67 43.14 12.12 7.39 3 0 1000.00 -999 ? >GLU^A 58 47.26 14.70 3.15 48.90 14.41 1.84 48.08 14.56 2.50 2 0 1000.00 -999 ? >ARG^A 59 39.21 19.63 3.02 36.83 17.73 3.50 38.02 18.68 3.26 2 0 1000.00 -999 ? >LEU^A 60 40.96 17.52 -2.89 41.21 17.64 -5.02 41.09 17.58 -3.96 3 0 1000.00 -999 ? >GLU^A 61 42.97 22.55 0.23 41.32 22.93 1.49 42.15 22.74 0.86 2 0 1000.00 -999 ? >VAL^A 62 41.97 22.96 -5.56 42.46 25.06 -5.92 42.21 24.01 -5.74 3 0 1000.00 -999 ? >PHE^A 63 41.68 18.76 -9.89 42.13 17.10 -12.13 41.91 17.93 -11.01 3 0 1000.00 -999 ? >ASN^A 64 43.16 23.61 -12.44 42.55 24.71 -14.15 42.86 24.16 -13.30 2 0 1000.00 -999 ? >ASP.A 65 41.90 18.74 -15.69 42.61 17.07 -16.78 42.26 17.90 -16.24 2 0 1000.00 -999 ? >LYS.A 66 43.88 22.04 -17.91 43.72 24.75 -22.36 43.80 23.40 -20.13 2 0 1000.00 -999 ? >GLU.A 67 45.70 26.25 -15.79 44.94 27.85 -14.63 45.32 27.05 -15.21 2 0 1000.00 -999 ? >ARG.A 68 49.60 19.33 -17.65 50.42 21.77 -19.34 50.01 20.55 -18.49 2 0 1000.00 -999 ? >TYR^A 69 47.36 23.60 -10.26 45.49 25.62 -9.82 46.42 24.61 -10.04 3 0 1000.00 -999 ? >TYR^A 70 46.49 17.70 -6.92 47.96 15.50 -5.96 47.22 16.60 -6.44 3 0 1000.00 -999 ? >THR^A 71 46.44 21.79 -4.05 46.69 23.94 -3.83 46.56 22.86 -3.94 2 0 1000.00 -999 ? >TYR^A 72 47.51 18.08 -0.92 50.20 17.33 -0.89 48.85 17.71 -0.90 3 0 1000.00 -999 ? >SER^A 73 45.92 20.50 2.97 43.54 20.81 3.51 44.73 20.66 3.24 2 0 1000.00 -999 ? >ILE^A 74 48.67 17.84 5.89 49.86 16.94 6.00 49.26 17.39 5.95 3 0 1000.00 -999 ? >MET?A 75 44.67 17.31 8.27 40.58 17.17 6.89 42.62 17.24 7.58 2 0 1000.00 -999 ? >ASN^A 76 45.65 13.40 10.57 43.81 14.10 11.38 44.73 13.75 10.97 2 0 1000.00 -999 ? >ALA.A 77 50.21 13.51 9.77 50.75 14.35 8.61 50.48 13.93 9.19 2 0 1000.00 -999 ? >PRO.A 78 53.74 10.93 10.17 52.77 12.58 11.30 53.26 11.75 10.73 3 0 1000.00 -999 ? >PHE.A 79 54.90 15.21 8.42 54.85 13.20 6.47 54.88 14.20 7.44 3 0 1000.00 -999 ? >PRO.A 80 58.12 18.29 12.77 55.91 18.07 12.82 57.02 18.18 12.80 3 0 1000.00 -999 ? >VAL^A 81 53.94 21.16 11.23 54.83 20.53 9.35 54.39 20.84 10.29 3 0 1000.00 -999 ? >THR^A 82 50.49 22.72 11.04 49.56 23.85 12.62 50.03 23.28 11.83 2 0 1000.00 -999 ? >ASN^A 83 48.66 26.30 9.21 47.58 27.80 8.14 48.12 27.05 8.67 2 0 1000.00 -999 ? >TYR^A 84 51.57 20.93 5.10 53.14 19.76 3.09 52.36 20.34 4.10 3 0 1000.00 -999 ? >LEU^A 85 48.48 24.90 2.04 46.74 25.28 0.82 47.61 25.09 1.43 3 0 1000.00 -999 ? >SER^A 86 50.83 21.95 -0.67 52.33 20.13 -1.31 51.58 21.04 -0.99 2 0 1000.00 -999 ? >THR^A 87 50.67 22.20 -4.44 49.88 23.97 -5.37 50.27 23.08 -4.90 2 0 1000.00 -999 ? >ILE^A 88 51.69 18.33 -7.01 52.17 17.00 -6.66 51.93 17.66 -6.84 3 0 1000.00 -999 ? >GLN^A 89 51.79 23.26 -12.09 51.17 25.29 -12.06 51.48 24.27 -12.08 2 0 1000.00 -999 ? >VAL^A 90 53.08 19.78 -14.06 52.74 17.77 -14.83 52.91 18.78 -14.45 3 0 1000.00 -999 ? >LYS^A 91 54.48 22.67 -16.10 57.02 26.85 -12.58 55.75 24.76 -14.34 2 0 1000.00 -999 ? >GLU^A 92 53.87 23.30 -21.37 53.34 24.74 -22.80 53.61 24.02 -22.08 2 0 1000.00 -999 ? >GLY.A 93 59.14 21.18 -20.00 58.78 21.67 -20.58 58.96 21.43 -20.29 1 0 1000.00 -999 ? >THR.A 94 61.95 22.39 -22.24 63.71 21.31 -21.63 62.83 21.85 -21.94 2 0 1000.00 -999 ? >GLU.A 95 61.90 18.38 -24.95 63.97 18.06 -25.21 62.94 18.22 -25.08 2 0 1000.00 -999 ? >SER.A 96 57.19 18.44 -25.90 57.58 17.54 -28.12 57.39 17.99 -27.01 2 0 1000.00 -999 ? >ASN.A 97 59.53 14.27 -25.40 61.33 15.25 -25.97 60.43 14.76 -25.68 2 0 1000.00 -999 ? >THR.A 98 59.53 16.51 -21.16 61.51 17.25 -21.63 60.52 16.88 -21.40 2 0 1000.00 -999 ? >SER^A 99 57.82 18.42 -18.39 56.52 16.42 -17.86 57.17 17.42 -18.13 2 0 1000.00 -999 ? >LEU^A 100 59.22 21.88 -15.46 60.43 23.01 -14.07 59.83 22.44 -14.76 3 0 1000.00 -999 ? >VAL^A 101 57.15 19.18 -12.16 56.37 17.20 -11.73 56.76 18.19 -11.94 3 0 1000.00 -999 ? >GLU^A 102 57.17 24.04 -8.46 57.01 26.07 -9.05 57.09 25.05 -8.75 2 0 1000.00 -999 ? >TRP^A 103 54.57 19.19 -3.59 55.15 15.32 -3.15 54.86 17.26 -3.37 3 0 1000.00 -999 ? >SER^A 104 55.76 23.47 -3.11 54.50 25.06 -4.45 55.13 24.27 -3.78 2 0 1000.00 -999 ? >GLY^A 105 54.38 23.83 0.39 54.92 24.44 0.26 54.65 24.13 0.33 1 0 1000.00 -999 ? >THR^A 106 53.65 26.44 3.03 52.00 27.84 3.03 52.83 27.14 3.03 2 0 1000.00 -999 ? >PHE^A 107 55.47 23.92 6.21 58.10 23.78 5.24 56.78 23.85 5.73 3 0 1000.00 -999 ? >THR^A 108 53.90 26.55 10.33 52.71 27.98 11.43 53.30 27.26 10.88 2 0 1000.00 -999 ? >PRO^A 109 57.91 26.18 12.02 56.10 24.90 11.82 57.01 25.54 11.92 3 0 1000.00 -999 ? >VAL.A 110 55.40 22.99 15.62 53.34 22.40 15.95 54.37 22.69 15.79 3 0 1000.00 -999 ? >ALA.A 111 57.89 22.52 18.47 57.38 21.24 19.12 57.64 21.88 18.80 2 0 1000.00 -999 ? >VAL.A 112 60.68 22.39 15.87 59.93 20.74 14.65 60.30 21.57 15.26 3 0 1000.00 -999 ? >SER~A 113 62.78 24.98 14.02 64.92 24.16 13.23 63.85 24.57 13.63 2 0 1000.00 -999 ? >ASP~A 114 62.28 27.74 10.09 60.67 28.99 10.65 61.47 28.37 10.37 2 0 1000.00 -999 ? >GLU~A 115 67.18 25.95 9.23 66.77 27.54 10.58 66.97 26.75 9.91 2 0 1000.00 -999 ? >GLU~A 116 63.91 19.38 12.58 63.68 19.09 14.66 63.79 19.23 13.62 2 0 1000.00 -999 ? >ALA~A 117 60.56 21.47 9.28 59.57 22.56 9.69 60.07 22.02 9.49 2 0 1000.00 -999 ? >ILE~A 118 62.57 23.85 5.57 62.79 25.11 4.91 62.68 24.48 5.24 3 0 1000.00 -999 ? >ASN~A 119 65.39 19.42 6.49 66.96 20.86 6.45 66.18 20.14 6.47 2 0 1000.00 -999 ? >LEU~A 120 60.70 17.17 7.71 59.17 15.76 8.30 59.94 16.46 8.01 3 0 1000.00 -999 ? >VAL~A 121 59.13 18.49 3.85 57.55 20.01 3.96 58.34 19.25 3.90 3 0 1000.00 -999 ? >HIS~A 122 63.53 20.59 -0.03 64.40 21.15 -1.85 63.96 20.87 -0.94 3 0 1000.00 -999 ? >GLY~A 123 63.10 15.87 1.76 62.33 16.05 1.53 62.71 15.96 1.65 1 0 1000.00 -999 ? >ILE~A 124 58.49 14.33 1.77 57.45 13.82 2.63 57.97 14.08 2.20 3 0 1000.00 -999 ? >TYR~A 125 58.09 18.62 -1.44 55.95 19.94 -0.20 57.02 19.28 -0.82 3 0 1000.00 -999 ? >SER~A 126 62.80 15.89 -3.39 65.23 16.00 -3.41 64.02 15.94 -3.40 2 0 1000.00 -999 ? >ASP~A 127 62.63 11.38 -1.53 64.36 11.60 -0.32 63.49 11.49 -0.93 2 0 1000.00 -999 ? >GLY~A 128 59.31 11.97 -4.51 59.98 12.27 -4.84 59.65 12.12 -4.67 1 0 1000.00 -999 ? >LEU~A 129 60.52 15.26 -7.85 58.97 16.77 -7.74 59.75 16.01 -7.79 3 0 1000.00 -999 ? >LYS~A 130 63.41 11.82 -7.82 67.77 14.20 -5.30 65.59 13.01 -6.56 2 0 1000.00 -999 ? >ALA~A 131 61.34 8.63 -7.69 60.48 8.20 -6.52 60.91 8.41 -7.11 2 0 1000.00 -999 ? >LEU~A 132 58.25 11.48 -10.08 56.56 12.01 -11.32 57.40 11.74 -10.70 3 0 1000.00 -999 ? >GLN~A 133 64.15 11.46 -11.72 65.72 12.91 -11.81 64.94 12.19 -11.76 2 0 1000.00 -999 ? >HIS~A 134 64.94 7.30 -10.51 66.70 7.98 -9.60 65.82 7.64 -10.06 3 0 1000.00 -999 ? >ALA~A 135 59.76 6.05 -13.32 58.45 6.49 -12.68 59.11 6.27 -13.00 2 0 1000.00 -999 ? >PHE~A 136 58.02 9.41 -16.92 55.25 9.86 -16.69 56.63 9.63 -16.80 3 0 1000.00 -999 ? >LEU.A 137 64.40 6.36 -16.44 65.12 8.39 -16.16 64.76 7.37 -16.30 3 0 1000.00 -999 ? >ASP.A 138 61.06 2.00 -15.81 62.34 1.81 -14.14 61.70 1.91 -14.98 2 0 1000.00 -999 ? >MET?B 1 28.45 29.26 -28.04 27.20 32.47 -27.83 27.83 30.87 -27.93 2 0 1000.00 -999 ? >ALA.B 2 25.30 27.69 -26.55 24.63 26.44 -27.08 24.97 27.06 -26.81 2 0 1000.00 -999 ? >HIS^B 3 25.21 30.51 -22.64 24.48 32.35 -23.33 24.84 31.43 -22.99 3 0 1000.00 -999 ? >THR^B 4 22.31 27.73 -20.02 20.93 26.06 -19.79 21.62 26.89 -19.91 2 0 1000.00 -999 ? >THR^B 5 22.05 28.26 -16.28 23.58 29.54 -15.46 22.82 28.90 -15.87 2 0 1000.00 -999 ? >THR^B 6 19.52 27.68 -13.56 18.37 25.89 -13.13 18.94 26.78 -13.35 2 0 1000.00 -999 ? >SER^B 7 19.57 28.61 -9.90 20.20 30.33 -8.32 19.88 29.47 -9.11 2 0 1000.00 -999 ? >MET?B 8 17.62 27.79 -6.78 14.84 24.48 -6.51 16.23 26.13 -6.64 2 0 1000.00 -999 ? >GLU^B 9 17.21 31.24 -2.71 19.00 31.69 -1.66 18.11 31.47 -2.18 2 0 1000.00 -999 ? >ILE^B 10 19.47 24.57 -1.66 18.81 23.43 -2.27 19.14 24.00 -1.97 3 0 1000.00 -999 ? >PHE.B 11 14.65 25.61 2.03 12.60 26.96 0.68 13.63 26.29 1.35 3 0 1000.00 -999 ? >GLY.B 12 20.49 24.32 3.78 20.52 25.13 3.40 20.50 24.73 3.59 1 0 1000.00 -999 ? >SER~B 13 23.53 26.34 4.88 24.91 25.03 6.39 24.22 25.69 5.63 2 0 1000.00 -999 ? >THR~B 14 26.38 26.68 2.40 27.09 28.74 2.41 26.74 27.71 2.40 2 0 1000.00 -999 ? >GLU~B 15 29.77 25.55 6.22 28.99 27.48 5.81 29.38 26.51 6.01 2 0 1000.00 -999 ? >GLN~B 16 24.01 22.18 6.53 21.95 22.57 7.00 22.98 22.38 6.77 2 0 1000.00 -999 ? >VAL~B 17 24.92 21.83 0.86 23.60 23.10 -0.31 24.26 22.47 0.28 3 0 1000.00 -999 ? >TRP~B 18 32.10 22.24 -0.01 32.11 22.02 -3.96 32.11 22.13 -1.99 3 0 1000.00 -999 ? >GLN~B 19 29.86 18.58 4.72 31.18 16.99 4.18 30.52 17.78 4.45 2 0 1000.00 -999 ? >LEU~B 20 24.95 17.42 0.56 23.54 15.90 -0.11 24.25 16.66 0.22 3 0 1000.00 -999 ? >ILE~B 21 26.22 18.82 -3.93 25.33 19.96 -3.98 25.77 19.39 -3.96 3 0 1000.00 -999 ? >GLY~B 22 30.85 18.86 -3.19 30.56 18.12 -3.24 30.71 18.49 -3.21 1 0 1000.00 -999 ? >GLY.B 23 31.99 15.27 -3.69 31.48 15.70 -4.20 31.74 15.48 -3.94 1 0 1000.00 -999 ? >PHE.B 24 33.78 14.45 -9.55 33.60 14.49 -12.35 33.69 14.47 -10.95 3 0 1000.00 -999 ? >ASN.B 25 32.46 9.75 -6.14 31.89 7.82 -6.85 32.18 8.79 -6.49 2 0 1000.00 -999 ? >SER~B 26 28.57 11.87 -4.42 29.97 12.55 -2.58 29.27 12.21 -3.50 2 0 1000.00 -999 ? >LEU~B 27 25.81 12.16 -8.46 26.22 13.84 -9.78 26.01 13.00 -9.12 3 0 1000.00 -999 ? >PRO~B 28 25.91 8.04 -5.79 24.41 9.70 -5.85 25.16 8.87 -5.82 3 0 1000.00 -999 ? >ASP~B 29 24.91 11.57 -1.41 26.33 10.14 -0.80 25.62 10.86 -1.10 2 0 1000.00 -999 ? >TRP~B 30 24.30 14.92 -4.23 23.42 17.49 -7.09 23.86 16.20 -5.66 3 0 1000.00 -999 ? >LEU.B 31 21.18 12.52 -8.26 21.50 14.40 -9.27 21.34 13.46 -8.77 3 0 1000.00 -999 ? >PRO.B 32 16.36 11.03 -5.70 18.02 10.09 -6.87 17.19 10.56 -6.28 3 0 1000.00 -999 ? >TYR.B 33 17.50 10.81 -11.48 17.81 13.58 -11.15 17.66 12.19 -11.31 3 0 1000.00 -999 ? >ILE.B 34 22.68 9.07 -10.15 23.19 9.16 -11.53 22.93 9.11 -10.84 3 0 1000.00 -999 ? >PRO.B 35 20.29 3.86 -9.71 21.67 5.20 -8.59 20.98 4.53 -9.15 3 0 1000.00 -999 ? >SER^B 36 25.56 4.29 -8.18 27.23 2.55 -7.89 26.39 3.42 -8.04 2 0 1000.00 -999 ? >SER^B 37 28.77 6.15 -8.97 29.74 8.38 -9.12 29.25 7.26 -9.04 2 0 1000.00 -999 ? >LYS^B 38 32.43 5.05 -8.99 31.46 1.28 -5.19 31.94 3.16 -7.09 2 0 1000.00 -999 ? >LEU^B 39 36.22 7.86 -8.45 35.46 9.69 -7.57 35.84 8.78 -8.01 3 0 1000.00 -999 ? >THR^B 40 38.58 6.07 -11.85 37.50 5.32 -13.58 38.04 5.70 -12.71 2 0 1000.00 -999 ? >GLU~B 41 41.53 8.04 -15.29 41.51 9.38 -16.92 41.52 8.71 -16.10 2 0 1000.00 -999 ? >GLY~B 42 42.67 8.48 -9.14 41.97 8.63 -9.48 42.32 8.56 -9.31 1 0 1000.00 -999 ? >GLY~B 43 39.36 10.27 -8.67 39.70 10.40 -9.39 39.53 10.34 -9.03 1 0 1000.00 -999 ? >ARG.B 44 42.96 13.43 -12.80 45.33 11.68 -13.66 44.15 12.55 -13.23 2 0 1000.00 -999 ? >VAL^B 45 36.66 10.47 -13.66 37.15 9.70 -15.66 36.90 10.09 -14.66 3 0 1000.00 -999 ? >ARG^B 46 30.93 12.40 -11.47 29.40 15.06 -11.30 30.17 13.73 -11.38 2 0 1000.00 -999 ? >HIS^B 47 32.97 5.02 -14.75 34.78 5.00 -15.82 33.87 5.01 -15.29 3 0 1000.00 -999 ? >LEU^B 48 26.92 8.60 -13.53 27.70 10.40 -12.65 27.31 9.50 -13.09 3 0 1000.00 -999 ? >ALA^B 49 24.98 4.40 -13.69 25.25 3.04 -13.07 25.11 3.72 -13.38 2 0 1000.00 -999 ? >ASN.B 50 20.70 5.79 -15.49 20.79 4.52 -17.20 20.75 5.15 -16.34 2 0 1000.00 -999 ? >PRO.B 51 17.34 4.23 -12.45 18.97 3.13 -13.48 18.15 3.68 -12.97 3 0 1000.00 -999 ? >ASP.B 52 19.17 1.86 -18.18 17.37 2.52 -19.01 18.27 2.19 -18.59 2 0 1000.00 -999 ? >GLY.B 53 22.51 -0.03 -16.14 22.35 0.69 -16.66 22.43 0.33 -16.40 1 0 1000.00 -999 ? >GLU.B 54 23.62 3.82 -20.88 22.41 4.93 -22.20 23.01 4.37 -21.54 2 0 1000.00 -999 ? >THR^B 55 26.76 4.27 -17.56 28.12 3.25 -16.23 27.44 3.76 -16.90 2 0 1000.00 -999 ? >ILE^B 56 26.77 9.05 -17.76 25.90 10.17 -18.12 26.33 9.61 -17.94 3 0 1000.00 -999 ? >ILE^B 57 32.39 8.17 -18.66 33.42 7.10 -18.74 32.91 7.64 -18.70 3 0 1000.00 -999 ? >GLU^B 58 29.80 12.79 -16.38 28.28 13.87 -15.40 29.04 13.33 -15.89 2 0 1000.00 -999 ? >ARG^B 59 38.86 14.56 -18.30 40.77 12.27 -17.60 39.82 13.41 -17.95 2 0 1000.00 -999 ? >LEU^B 60 37.17 16.02 -12.06 37.15 17.16 -10.20 37.16 16.59 -11.13 3 0 1000.00 -999 ? >GLU^B 61 36.71 19.67 -17.16 38.29 18.99 -18.40 37.50 19.33 -17.78 2 0 1000.00 -999 ? >VAL^B 62 38.15 22.12 -11.98 38.36 24.23 -12.59 38.25 23.17 -12.28 3 0 1000.00 -999 ? >PHE^B 63 37.42 20.21 -6.32 36.54 19.81 -3.67 36.98 20.01 -4.99 3 0 1000.00 -999 ? >ASN^B 64 37.61 25.93 -6.17 38.69 27.35 -5.01 38.15 26.64 -5.59 2 0 1000.00 -999 ? >ASP.B 65 37.56 22.80 -1.05 36.43 22.02 0.57 36.99 22.41 -0.24 2 0 1000.00 -999 ? >LYS.B 66 36.58 27.06 -0.53 38.87 24.33 2.56 37.73 25.70 1.01 2 0 1000.00 -999 ? >GLU.B 67 36.56 30.24 -4.49 37.66 30.82 -6.21 37.11 30.53 -5.35 2 0 1000.00 -999 ? >ARG.B 68 30.63 26.58 -0.08 30.38 29.63 0.16 30.51 28.10 0.04 2 0 1000.00 -999 ? >TYR^B 69 33.48 26.37 -8.46 35.88 27.36 -9.52 34.68 26.87 -8.99 3 0 1000.00 -999 ? >TYR^B 70 32.25 19.68 -8.94 30.04 17.96 -8.92 31.14 18.82 -8.93 3 0 1000.00 -999 ? >THR^B 71 33.46 21.86 -13.24 33.95 23.65 -14.37 33.71 22.75 -13.81 2 0 1000.00 -999 ? >TYR^B 72 30.86 17.83 -14.67 28.07 18.11 -14.72 29.47 17.97 -14.69 3 0 1000.00 -999 ? >SER^B 73 33.05 17.67 -18.95 35.35 16.94 -19.34 34.20 17.30 -19.15 2 0 1000.00 -999 ? >ILE^B 74 29.89 14.82 -21.11 28.50 14.35 -21.12 29.20 14.58 -21.11 3 0 1000.00 -999 ? >MET?B 75 33.38 11.81 -21.85 37.03 10.67 -20.18 35.21 11.24 -21.02 2 0 1000.00 -999 ? >ASN^B 76 31.00 7.92 -22.27 32.76 7.34 -23.32 31.88 7.63 -22.79 2 0 1000.00 -999 ? >ALA.B 77 26.86 10.27 -22.68 26.73 11.57 -21.91 26.80 10.92 -22.30 2 0 1000.00 -999 ? >PRO.B 78 22.60 9.25 -22.82 24.14 10.02 -24.21 23.37 9.64 -23.52 3 0 1000.00 -999 ? >PHE.B 79 23.02 14.13 -22.49 22.28 13.03 -20.00 22.65 13.58 -21.25 3 0 1000.00 -999 ? >PRO.B 80 20.84 16.15 -27.89 22.89 15.30 -27.73 21.86 15.73 -27.81 3 0 1000.00 -999 ? >VAL^B 81 25.86 18.00 -27.43 24.95 18.57 -25.53 25.40 18.28 -26.48 3 0 1000.00 -999 ? >THR^B 82 29.61 18.28 -27.79 30.76 18.56 -29.60 30.19 18.42 -28.70 2 0 1000.00 -999 ? >ASN^B 83 32.25 21.78 -27.12 33.17 21.40 -29.00 32.71 21.59 -28.06 2 0 1000.00 -999 ? >TYR^B 84 28.35 19.14 -21.58 26.56 19.48 -19.47 27.46 19.31 -20.53 3 0 1000.00 -999 ? >LEU^B 85 32.36 23.07 -20.00 34.50 22.94 -19.77 33.43 23.00 -19.89 3 0 1000.00 -999 ? >SER^B 86 29.30 22.24 -16.69 27.21 21.46 -15.71 28.26 21.85 -16.20 2 0 1000.00 -999 ? >THR^B 87 29.80 23.94 -13.35 31.30 25.48 -13.11 30.55 24.71 -13.23 2 0 1000.00 -999 ? >ILE^B 88 27.26 22.17 -9.75 26.89 21.18 -8.87 27.08 21.68 -9.31 3 0 1000.00 -999 ? >GLN^B 89 29.63 28.28 -6.92 30.75 29.92 -7.71 30.19 29.10 -7.32 2 0 1000.00 -999 ? >VAL^B 90 27.10 26.73 -3.94 26.77 25.21 -2.43 26.94 25.97 -3.19 3 0 1000.00 -999 ? >LYS^B 91 26.87 30.49 -3.40 27.32 33.21 -9.11 27.09 31.85 -6.26 2 0 1000.00 -999 ? >GLU^B 92 27.92 33.62 0.71 29.34 33.01 -0.74 28.63 33.31 -0.01 2 0 1000.00 -999 ? >GLY.B 93 22.17 32.15 0.47 22.70 32.75 0.81 22.44 32.45 0.64 1 0 1000.00 -999 ? >THR.B 94 20.06 35.04 1.76 18.18 35.00 0.72 19.12 35.02 1.24 2 0 1000.00 -999 ? >GLU.B 95 17.75 33.75 6.03 16.05 32.71 6.75 16.90 33.23 6.39 2 0 1000.00 -999 ? >SER.B 96 22.86 31.49 7.02 22.32 31.54 9.38 22.59 31.52 8.20 2 0 1000.00 -999 ? >ASN.B 97 19.56 28.11 7.70 17.69 29.09 7.34 18.62 28.60 7.52 2 0 1000.00 -999 ? >THR.B 98 20.05 28.69 2.89 18.58 30.27 2.90 19.31 29.48 2.90 2 0 1000.00 -999 ? >SER^B 99 22.23 28.48 -0.22 23.71 26.84 0.86 22.97 27.66 0.32 2 0 1000.00 -999 ? >LEU^B 100 22.31 31.24 -4.16 21.23 32.16 -5.79 21.77 31.70 -4.98 3 0 1000.00 -999 ? >VAL^B 101 22.98 26.79 -5.81 23.04 24.74 -5.16 23.01 25.76 -5.49 3 0 1000.00 -999 ? >GLU^B 102 24.34 29.62 -10.95 25.13 31.58 -10.93 24.73 30.60 -10.94 2 0 1000.00 -999 ? >TRP^B 103 25.00 22.32 -13.28 23.28 19.09 -11.81 24.14 20.71 -12.54 3 0 1000.00 -999 ? >SER^B 104 25.41 26.17 -15.55 27.34 27.53 -15.06 26.38 26.85 -15.30 2 0 1000.00 -999 ? >GLY^B 105 26.75 24.78 -18.79 26.46 25.50 -18.97 26.60 25.14 -18.88 1 0 1000.00 -999 ? >THR^B 106 28.27 25.61 -22.16 29.99 26.70 -21.47 29.13 26.16 -21.82 2 0 1000.00 -999 ? >PHE^B 107 25.75 22.78 -24.23 23.32 24.00 -23.52 24.54 23.39 -23.88 3 0 1000.00 -999 ? >THR^B 108 27.59 22.94 -28.89 29.17 23.36 -30.31 28.38 23.15 -29.60 2 0 1000.00 -999 ? >PRO^B 109 23.39 23.47 -29.59 24.86 21.84 -29.91 24.13 22.65 -29.75 3 0 1000.00 -999 ? >VAL.B 110 24.69 18.34 -32.39 26.54 17.18 -32.38 25.61 17.76 -32.39 3 0 1000.00 -999 ? >ALA.B 111 21.81 17.15 -34.60 21.94 15.64 -34.39 21.87 16.40 -34.50 2 0 1000.00 -999 ? >VAL.B 112 19.28 19.29 -32.68 19.46 18.26 -30.75 19.37 18.78 -31.72 3 0 1000.00 -999 ? >SER~B 113 18.51 23.02 -32.49 16.31 23.32 -31.50 17.41 23.17 -31.99 2 0 1000.00 -999 ? >ASP~B 114 20.75 26.66 -30.08 22.36 26.84 -31.41 21.55 26.75 -30.75 2 0 1000.00 -999 ? >GLU~B 115 15.69 27.56 -29.53 16.97 27.78 -31.22 16.33 27.67 -30.38 2 0 1000.00 -999 ? >GLU~B 116 15.43 19.56 -28.53 15.02 18.23 -30.11 15.22 18.90 -29.32 2 0 1000.00 -999 ? >ALA~B 117 19.85 21.25 -26.44 21.17 21.56 -27.14 20.51 21.41 -26.79 2 0 1000.00 -999 ? >ILE~B 118 19.05 25.62 -24.55 19.29 26.99 -24.61 19.17 26.31 -24.58 3 0 1000.00 -999 ? >ASN~B 119 14.66 22.74 -23.82 12.96 21.97 -22.80 13.81 22.36 -23.31 2 0 1000.00 -999 ? >LEU~B 120 17.93 18.50 -23.45 18.51 16.43 -23.20 18.22 17.47 -23.33 3 0 1000.00 -999 ? >VAL~B 121 20.31 20.59 -20.40 22.34 21.16 -20.94 21.32 20.87 -20.67 3 0 1000.00 -999 ? >HIS~B 122 16.92 25.20 -17.94 15.99 26.35 -16.45 16.45 25.78 -17.20 3 0 1000.00 -999 ? >GLY~B 123 15.79 20.33 -17.67 16.62 20.34 -17.53 16.20 20.34 -17.60 1 0 1000.00 -999 ? >ILE~B 124 19.83 17.72 -17.05 20.67 16.66 -17.62 20.25 17.19 -17.34 3 0 1000.00 -999 ? >TYR~B 125 21.68 22.19 -15.33 24.01 22.08 -16.88 22.85 22.13 -16.10 3 0 1000.00 -999 ? >SER~B 126 16.35 21.88 -12.88 14.05 22.54 -13.07 15.20 22.21 -12.98 2 0 1000.00 -999 ? >ASP~B 127 15.45 17.08 -12.93 13.77 17.06 -14.20 14.61 17.07 -13.57 2 0 1000.00 -999 ? >GLY~B 128 18.70 17.90 -10.05 18.13 18.48 -9.97 18.42 18.19 -10.01 1 0 1000.00 -999 ? >LEU~B 129 18.20 22.48 -8.53 20.08 23.50 -8.86 19.14 22.99 -8.69 3 0 1000.00 -999 ? >LYS~B 130 14.60 20.01 -7.18 10.33 21.39 -11.70 12.47 20.70 -9.44 2 0 1000.00 -999 ? >ALA~B 131 16.08 16.69 -6.07 16.86 15.73 -6.97 16.47 16.21 -6.52 2 0 1000.00 -999 ? >LEU~B 132 19.62 19.63 -4.49 21.42 20.25 -3.45 20.52 19.94 -3.97 3 0 1000.00 -999 ? >GLN~B 133 13.84 22.28 -2.15 14.88 23.94 -1.27 14.36 23.11 -1.71 2 0 1000.00 -999 ? >HIS~B 134 12.95 15.08 -2.06 12.30 13.26 -1.25 12.62 14.17 -1.65 3 0 1000.00 -999 ? >ALA~B 135 17.11 15.94 0.03 18.48 15.86 -0.64 17.80 15.90 -0.30 2 0 1000.00 -999 ? >PHE~B 136 19.24 20.29 2.13 22.03 20.17 2.38 20.63 20.23 2.26 3 0 1000.00 -999 ? >LEU~B 137 12.36 18.51 2.19 11.53 20.18 1.09 11.94 19.34 1.64 3 0 1000.00 -999 ? >ASP~B 138 14.58 15.34 5.93 16.23 16.46 6.66 15.41 15.90 6.29 2 0 1000.00 -999 ?