REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-OCT-09 3K9R COMPND ALR3790 PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOSTOC SP.; SOURCE 3 ORGANISM_TAXID: 103690; SOURCE 4 STRAIN: PCC 7120; SOURCE 5 GENE: ALR3790; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3) +MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET 21-23C AUTHOR S.VOROBIEV,Y.CHEN,J.SEETHARAMAN,M.MAGLAQUI,C.CICCOSANTI,L.MAO,R.XIAO, AUTHOR 2 T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 53 8 HET MSE A 56 8 HET MSE A 58 8 HET MSE B 53 8 HET MSE B 56 8 HET MSE B 58 8 HET MSE C 53 8 HET MSE C 56 8 HET MSE C 58 8 HET MSE D 53 8 HET MSE D 56 8 HET MSE D 58 8 >SER.A 20 -19.76 19.03 -0.11 -18.21 17.40 0.80 -18.99 18.21 0.35 2 0 1000.00 -999 ? >ASP~A 21 -18.06 23.48 0.67 -19.93 24.17 -0.02 -19.00 23.82 0.32 2 0 1000.00 -999 ? >ALA~A 22 -13.91 21.35 -0.15 -13.08 21.46 -1.42 -13.50 21.40 -0.78 2 0 1000.00 -999 ? >HIS~A 23 -13.57 26.54 1.59 -13.23 28.00 0.12 -13.40 27.27 0.85 3 0 1000.00 -999 ? >VAL~A 24 -14.33 21.82 5.04 -16.35 21.17 5.54 -15.34 21.49 5.29 3 0 1000.00 -999 ? >LEU~A 25 -12.18 18.26 2.57 -11.58 16.21 2.27 -11.88 17.23 2.42 3 0 1000.00 -999 ? >LYS~A 26 -9.06 21.33 3.37 -6.07 25.82 3.28 -7.56 23.57 3.32 2 0 1000.00 -999 ? >SER~A 27 -9.75 22.55 6.89 -11.33 24.40 6.67 -10.54 23.47 6.78 2 0 1000.00 -999 ? >ARG~A 28 -12.59 17.99 9.31 -13.44 15.06 9.86 -13.01 16.52 9.58 2 0 1000.00 -999 ? >LEU~A 29 -6.24 18.23 4.86 -6.36 16.48 3.60 -6.30 17.35 4.23 3 0 1000.00 -999 ? >PRO.A 34 4.11 14.44 6.00 2.27 15.64 6.31 3.19 15.04 6.15 3 0 1000.00 -999 ? >ALA.A 35 -0.49 12.70 4.73 -1.01 12.46 3.32 -0.75 12.58 4.03 2 0 1000.00 -999 ? >PHE^A 36 -1.04 9.86 8.82 -2.95 10.71 10.70 -1.99 10.29 9.76 3 0 1000.00 -999 ? >THR^A 37 -2.57 6.13 6.17 -3.29 5.53 4.21 -2.93 5.83 5.19 2 0 1000.00 -999 ? >ILE^A 38 -4.15 3.84 10.07 -4.25 4.24 11.45 -4.20 4.04 10.76 3 0 1000.00 -999 ? >LEU^A 39 -2.36 -0.55 6.62 -2.23 0.24 4.61 -2.30 -0.15 5.62 3 0 1000.00 -999 ? >ASP^A 40 -6.60 -2.83 10.01 -7.14 -4.19 11.55 -6.87 -3.51 10.78 2 0 1000.00 -999 ? >VAL.A 41 -3.69 -6.23 8.21 -1.53 -5.98 8.39 -2.61 -6.10 8.30 3 0 1000.00 -999 ? >ARG.A 42 -5.98 -7.40 14.04 -8.33 -5.69 15.06 -7.15 -6.55 14.55 2 0 1000.00 -999 ? >ASP~A 43 -9.23 -11.86 9.27 -7.94 -13.52 8.93 -8.58 -12.69 9.10 2 0 1000.00 -999 ? >ARG~A 44 -12.99 -6.16 5.70 -14.37 -3.46 5.24 -13.68 -4.81 5.47 2 0 1000.00 -999 ? >SER~A 45 -14.01 -10.03 9.83 -13.18 -12.31 10.05 -13.60 -11.17 9.94 2 0 1000.00 -999 ? >THR~A 46 -11.66 -9.05 12.66 -9.83 -9.86 13.45 -10.75 -9.46 13.05 2 0 1000.00 -999 ? >TYR~A 47 -11.31 -3.80 9.33 -11.62 -1.18 8.40 -11.47 -2.49 8.87 3 0 1000.00 -999 ? >ASN~A 48 -16.27 -6.38 10.45 -16.08 -6.22 8.34 -16.18 -6.30 9.40 2 0 1000.00 -999 ? >ASP~A 49 -14.93 -7.48 15.64 -16.00 -9.21 15.05 -15.46 -8.34 15.35 2 0 1000.00 -999 ? >GLY~A 50 -13.32 -3.16 15.65 -12.94 -3.61 15.07 -13.13 -3.38 15.36 1 0 1000.00 -999 ? >HIS^A 51 -11.55 -0.76 11.98 -13.27 -0.03 11.03 -12.41 -0.40 11.51 3 0 1000.00 -999 ? >ILE^A 52 -6.96 2.18 14.51 -5.65 2.60 15.04 -6.31 2.39 14.78 3 0 1000.00 -999 ? >MET?A 53 -10.65 4.83 13.45 -12.87 8.38 14.42 -11.76 6.61 13.93 2 0 1000.00 -999 ? >GLY.A 54 -9.67 5.78 9.91 -9.60 5.00 10.17 -9.63 5.39 10.04 1 0 1000.00 -999 ? >ALA.A 55 -7.78 2.51 9.44 -7.51 1.47 10.53 -7.64 1.99 9.98 2 0 1000.00 -999 ? >MET?A 56 -8.20 0.62 6.20 -7.16 3.38 3.16 -7.68 2.00 4.68 2 0 1000.00 -999 ? >ALA.A 57 -8.77 -3.12 5.90 -10.15 -3.76 5.88 -9.46 -3.44 5.89 2 0 1000.00 -999 ? >MET?A 58 -5.90 -4.73 4.01 -4.03 -1.60 1.76 -4.97 -3.16 2.89 2 0 1000.00 -999 ? >PRO.A 59 -7.94 -8.42 4.96 -5.84 -7.70 5.01 -6.89 -8.06 4.98 3 0 1000.00 -999 ? >ILE.A 60 -1.20 -10.17 6.13 -0.22 -10.88 6.70 -0.71 -10.52 6.41 3 0 1000.00 -999 ? >GLU.A 61 -5.42 -12.39 2.03 -6.94 -13.15 3.28 -6.18 -12.77 2.65 2 0 1000.00 -999 ? >ASP~A 62 -4.87 -9.18 -0.85 -5.33 -10.79 -2.13 -5.10 -9.99 -1.49 2 0 1000.00 -999 ? >LEU~A 63 -0.89 -6.51 2.77 -0.12 -4.93 4.03 -0.51 -5.72 3.40 3 0 1000.00 -999 ? >VAL~A 64 1.03 -5.79 -1.03 3.00 -6.65 -1.29 2.02 -6.22 -1.16 3 0 1000.00 -999 ? >ASP~A 65 -2.07 -7.00 -4.60 -0.80 -8.44 -5.46 -1.43 -7.72 -5.03 2 0 1000.00 -999 ? >ARG~A 66 -6.87 -4.96 -0.40 -9.06 -6.49 1.06 -7.96 -5.72 0.33 2 0 1000.00 -999 ? >ALA~A 67 -1.46 -1.09 -0.87 -0.41 -1.43 0.18 -0.93 -1.26 -0.34 2 0 1000.00 -999 ? >SER~A 68 0.55 -0.90 -4.09 2.29 -2.60 -3.88 1.42 -1.75 -3.98 2 0 1000.00 -999 ? >SER~A 69 -2.50 -0.20 -6.24 -4.42 -1.57 -5.63 -3.46 -0.88 -5.93 2 0 1000.00 -999 ? >SER~A 70 -4.14 2.37 -3.93 -4.49 1.34 -1.75 -4.32 1.85 -2.84 2 0 1000.00 -999 ? >LEU~A 71 -0.82 3.66 -0.94 -2.26 3.42 0.64 -1.54 3.54 -0.15 3 0 1000.00 -999 ? >GLU.A 72 2.17 8.24 -2.59 0.28 8.47 -1.70 1.22 8.36 -2.14 2 0 1000.00 -999 ? >LYS.A 73 5.28 4.38 -2.04 6.03 -0.01 -5.25 5.66 2.18 -3.65 2 0 1000.00 -999 ? >SER.A 74 6.20 7.65 -0.28 5.36 9.43 -1.71 5.78 8.54 -1.00 2 0 1000.00 -999 ? >ARG.A 75 0.04 8.74 2.51 -2.27 8.62 0.48 -1.11 8.68 1.49 2 0 1000.00 -999 ? >ASP^A 76 3.55 8.76 6.61 5.20 10.09 6.51 4.38 9.43 6.56 2 0 1000.00 -999 ? >ILE^A 77 2.18 3.18 5.55 1.72 2.36 4.49 1.95 2.77 5.02 3 0 1000.00 -999 ? >TYR^A 78 1.07 5.22 11.36 2.28 7.66 11.99 1.67 6.44 11.68 3 0 1000.00 -999 ? >VAL^A 79 0.59 -0.73 10.19 1.17 -2.04 8.55 0.88 -1.39 9.37 3 0 1000.00 -999 ? >TYR^A 80 -2.99 -2.06 13.69 -5.72 -1.57 13.24 -4.36 -1.81 13.46 3 0 1000.00 -999 ? >GLY.A 81 -1.62 -6.71 12.87 -1.54 -6.36 13.65 -1.58 -6.53 13.26 1 0 1000.00 -999 ? >ALA.A 82 -2.89 -9.23 15.44 -3.63 -10.52 15.09 -3.26 -9.87 15.26 2 0 1000.00 -999 ? >GLY~A 83 0.44 -10.11 17.05 0.57 -9.70 16.31 0.50 -9.91 16.68 1 0 1000.00 -999 ? >ASP~A 84 5.21 -9.77 17.85 5.14 -8.56 19.58 5.18 -9.17 18.72 2 0 1000.00 -999 ? >GLU~A 85 4.78 -14.04 12.71 4.75 -16.15 12.82 4.77 -15.10 12.77 2 0 1000.00 -999 ? >GLN~A 86 -0.45 -10.68 10.77 -2.55 -10.76 11.12 -1.50 -10.72 10.94 2 0 1000.00 -999 ? >THR~A 87 2.70 -7.07 12.35 2.18 -5.68 13.93 2.44 -6.38 13.14 2 0 1000.00 -999 ? >SER~A 88 6.41 -7.39 11.56 7.20 -9.50 12.49 6.81 -8.44 12.03 2 0 1000.00 -999 ? >GLN~A 89 4.28 -11.32 7.23 2.89 -12.94 7.24 3.59 -12.13 7.23 2 0 1000.00 -999 ? >ALA~A 90 3.28 -6.92 7.20 2.05 -6.37 7.91 2.66 -6.65 7.55 2 0 1000.00 -999 ? >VAL~A 91 5.87 -4.17 7.66 6.63 -2.95 9.29 6.25 -3.56 8.47 3 0 1000.00 -999 ? >ASN~A 92 8.95 -7.71 6.40 10.10 -7.62 8.19 9.52 -7.67 7.30 2 0 1000.00 -999 ? >LEU~A 93 4.72 -7.67 3.05 4.19 -9.77 3.10 4.46 -8.72 3.07 3 0 1000.00 -999 ? >LEU~A 94 4.76 -2.41 3.34 2.61 -2.24 3.45 3.69 -2.33 3.40 3 0 1000.00 -999 ? >ARG~A 95 10.45 -1.62 6.40 10.65 -1.01 9.40 10.55 -1.31 7.90 2 0 1000.00 -999 ? >SER~A 96 10.42 -5.01 0.47 9.32 -7.11 1.03 9.87 -6.06 0.75 2 0 1000.00 -999 ? >ALA.A 97 7.65 -4.04 -1.95 6.18 -4.12 -1.60 6.91 -4.08 -1.77 2 0 1000.00 -999 ? >GLY.A 98 9.18 -0.58 -2.18 8.73 -0.67 -1.54 8.95 -0.62 -1.86 1 0 1000.00 -999 ? >PHE.A 99 4.78 0.73 0.49 2.45 0.50 -1.06 3.62 0.61 -0.28 3 0 1000.00 -999 ? >GLU.A 100 10.02 5.07 -0.33 9.54 6.76 -1.49 9.78 5.91 -0.91 2 0 1000.00 -999 ? >HIS.A 101 8.50 7.44 4.36 9.74 8.55 3.09 9.12 7.99 3.73 3 0 1000.00 -999 ? >VAL^A 102 6.33 2.22 7.02 5.78 0.42 5.96 6.05 1.32 6.49 3 0 1000.00 -999 ? >SER^A 103 6.01 2.33 10.78 5.84 3.62 12.81 5.92 2.98 11.80 2 0 1000.00 -999 ? >GLU^A 104 6.49 -2.53 12.76 7.61 -4.04 13.75 7.05 -3.28 13.25 2 0 1000.00 -999 ? >LEU.A 105 0.72 1.01 14.79 -0.62 2.47 15.65 0.05 1.74 15.22 3 0 1000.00 -999 ? >LYS.A 106 3.43 -0.62 18.57 6.98 2.27 20.01 5.20 0.83 19.29 2 0 1000.00 -999 ? >GLY~A 107 0.79 -2.69 20.33 0.71 -2.53 19.56 0.75 -2.61 19.94 1 0 1000.00 -999 ? >GLY~A 108 -1.75 -2.35 17.54 -1.78 -2.06 18.28 -1.77 -2.21 17.91 1 0 1000.00 -999 ? >LEU~A 109 -6.48 -3.14 17.91 -8.60 -2.72 18.04 -7.54 -2.93 17.97 3 0 1000.00 -999 ? >ALA~A 110 -5.00 -3.25 22.08 -4.34 -4.55 22.54 -4.67 -3.90 22.31 2 0 1000.00 -999 ? >ALA~A 111 -2.37 -0.61 22.85 -0.99 -0.53 22.21 -1.68 -0.57 22.53 2 0 1000.00 -999 ? >TRP~A 112 -7.05 3.04 18.76 -4.70 5.92 17.47 -5.87 4.48 18.12 3 0 1000.00 -999 ? >LYS~A 113 -7.62 1.14 23.08 -11.00 -3.86 21.10 -9.31 -1.36 22.09 2 0 1000.00 -999 ? >ALA~A 114 -5.50 1.32 26.24 -4.21 0.51 26.47 -4.85 0.91 26.35 2 0 1000.00 -999 ? >ILE~A 115 -3.57 5.53 24.93 -2.51 5.45 24.04 -3.04 5.49 24.49 3 0 1000.00 -999 ? >GLY.A 116 -8.39 5.92 24.73 -7.80 5.79 24.21 -8.09 5.85 24.47 1 0 1000.00 -999 ? >GLY.A 117 -7.66 5.93 21.01 -8.34 5.60 21.38 -8.00 5.76 21.19 1 0 1000.00 -999 ? >PRO.A 118 -9.86 8.46 18.38 -10.09 6.35 19.05 -9.97 7.40 18.72 3 0 1000.00 -999 ? >THR^A 119 -12.08 3.04 17.14 -12.09 1.78 18.90 -12.09 2.41 18.02 2 0 1000.00 -999 ? >GLU^A 120 -15.70 2.80 12.32 -17.43 3.74 13.11 -16.57 3.27 12.71 2 0 1000.00 -999 ? >LEU.A 121 -17.24 -1.74 14.92 -19.22 -1.58 15.77 -18.23 -1.66 15.35 3 0 1000.00 -999 ? >ASP~B 21 -5.50 31.00 20.27 -4.19 30.49 18.68 -4.85 30.74 19.48 2 0 1000.00 -999 ? >ALA~B 22 -8.69 28.01 18.44 -9.52 28.00 17.17 -9.10 28.00 17.80 2 0 1000.00 -999 ? >HIS~B 23 -4.28 26.32 15.81 -4.40 25.85 13.77 -4.34 26.08 14.79 3 0 1000.00 -999 ? >VAL~B 24 -4.39 25.43 21.64 -3.35 26.50 23.20 -3.87 25.96 22.42 3 0 1000.00 -999 ? >LEU~B 25 -9.20 25.23 22.25 -11.09 24.67 23.17 -10.15 24.95 22.71 3 0 1000.00 -999 ? >LYS~B 26 -8.25 22.16 19.23 -8.18 20.06 14.14 -8.22 21.11 16.68 2 0 1000.00 -999 ? >SER~B 27 -4.98 20.56 20.34 -3.35 22.12 19.40 -4.16 21.34 19.87 2 0 1000.00 -999 ? >ARG~B 28 -5.88 22.57 26.20 -6.67 22.84 29.15 -6.28 22.70 27.67 2 0 1000.00 -999 ? >LEU~B 29 -10.45 18.31 21.18 -11.89 19.92 21.12 -11.17 19.11 21.15 3 0 1000.00 -999 ? >TRP.B 31 -14.59 16.81 21.18 -14.87 16.99 25.10 -14.73 16.90 23.14 3 0 1000.00 -999 ? >GLY.B 32 -13.60 14.97 17.10 -14.12 14.35 17.30 -13.86 14.66 17.20 1 0 1000.00 -999 ? >GLU.B 33 -16.62 16.46 13.41 -16.75 18.05 12.03 -16.68 17.26 12.72 2 0 1000.00 -999 ? >PRO.B 34 -17.90 10.97 12.29 -15.73 11.47 12.43 -16.82 11.22 12.36 3 0 1000.00 -999 ? >ALA.B 35 -12.64 9.81 9.89 -11.93 8.45 9.92 -12.29 9.13 9.91 2 0 1000.00 -999 ? >PHE^B 36 -11.52 13.10 6.25 -9.09 14.41 6.73 -10.30 13.76 6.49 3 0 1000.00 -999 ? >THR^B 37 -11.23 9.22 3.16 -10.96 7.07 3.06 -11.10 8.15 3.11 2 0 1000.00 -999 ? >ILE^B 38 -9.50 12.13 -0.19 -9.29 13.61 -0.22 -9.40 12.87 -0.20 3 0 1000.00 -999 ? >LEU^B 39 -11.92 7.76 -3.29 -12.07 6.05 -1.95 -11.99 6.90 -2.62 3 0 1000.00 -999 ? >ASP^B 40 -7.72 9.94 -6.68 -7.10 10.84 -8.48 -7.41 10.39 -7.58 2 0 1000.00 -999 ? >VAL.B 41 -11.21 7.72 -9.19 -13.30 8.27 -8.84 -12.26 8.00 -9.02 3 0 1000.00 -999 ? >ARG.B 42 -8.16 12.06 -11.04 -5.62 13.77 -10.92 -6.89 12.91 -10.98 2 0 1000.00 -999 ? >ASP~B 43 -6.39 5.79 -15.05 -5.48 7.48 -15.93 -5.94 6.64 -15.49 2 0 1000.00 -999 ? >ARG~B 44 -1.94 4.21 -9.06 -0.21 4.18 -6.51 -1.07 4.20 -7.78 2 0 1000.00 -999 ? >SER~B 45 -1.13 6.73 -14.05 -2.19 6.62 -16.23 -1.66 6.68 -15.14 2 0 1000.00 -999 ? >THR~B 46 -3.02 10.02 -13.77 -4.86 10.85 -14.53 -3.94 10.44 -14.15 2 0 1000.00 -999 ? >TYR~B 47 -3.13 8.39 -7.77 -2.66 8.18 -5.02 -2.90 8.29 -6.40 3 0 1000.00 -999 ? >ASN~B 48 1.61 8.17 -10.99 1.29 6.18 -10.26 1.45 7.17 -10.62 2 0 1000.00 -999 ? >ASP~B 49 0.87 13.01 -13.30 1.81 11.72 -14.68 1.34 12.36 -13.99 2 0 1000.00 -999 ? >GLY.B 50 -0.52 14.47 -9.02 -0.96 13.79 -9.23 -0.74 14.13 -9.13 1 0 1000.00 -999 ? >HIS^B 51 -2.39 11.88 -5.55 -0.72 11.03 -4.61 -1.56 11.45 -5.08 3 0 1000.00 -999 ? >ILE^B 52 -6.49 15.50 -3.15 -7.71 16.22 -2.77 -7.10 15.86 -2.96 3 0 1000.00 -999 ? >MET?B 53 -2.81 14.99 -0.44 -0.71 17.00 2.70 -1.76 15.99 1.13 2 0 1000.00 -999 ? >GLY.B 54 -3.78 11.83 1.42 -3.95 11.94 0.63 -3.86 11.88 1.02 1 0 1000.00 -999 ? >ALA.B 55 -6.13 10.87 -1.40 -6.45 11.72 -2.61 -6.29 11.29 -2.01 2 0 1000.00 -999 ? >MET?B 56 -6.04 7.36 -2.69 -5.82 5.82 0.98 -5.93 6.59 -0.86 2 0 1000.00 -999 ? >ALA.B 57 -6.05 5.70 -6.05 -4.75 5.33 -6.78 -5.40 5.51 -6.42 2 0 1000.00 -999 ? >MET?B 58 -9.24 3.77 -6.66 -10.85 2.64 -2.91 -10.04 3.21 -4.78 2 0 1000.00 -999 ? >PRO.B 59 -7.61 3.40 -10.62 -9.61 3.90 -9.76 -8.61 3.65 -10.19 3 0 1000.00 -999 ? >ILE.B 60 -14.08 4.50 -12.83 -15.45 4.96 -12.43 -14.76 4.73 -12.63 3 0 1000.00 -999 ? >GLU.B 61 -11.97 -1.68 -14.34 -10.84 -2.15 -16.07 -11.41 -1.92 -15.20 2 0 1000.00 -999 ? >ASP~B 62 -10.88 -1.85 -9.25 -10.41 -3.52 -10.46 -10.65 -2.69 -9.86 2 0 1000.00 -999 ? >LEU~B 63 -14.57 2.58 -7.79 -15.00 4.32 -6.60 -14.79 3.45 -7.20 3 0 1000.00 -999 ? >VAL~B 64 -16.65 -0.65 -5.83 -18.70 -1.04 -6.40 -17.67 -0.85 -6.12 3 0 1000.00 -999 ? >ASP~B 65 -14.00 -4.76 -6.10 -15.45 -5.93 -7.11 -14.72 -5.35 -6.60 2 0 1000.00 -999 ? >ARG~B 66 -8.35 0.00 -4.90 -6.89 -0.18 -7.59 -7.62 -0.09 -6.24 2 0 1000.00 -999 ? >ALA~B 67 -13.60 0.47 -1.64 -14.57 1.54 -2.15 -14.08 1.01 -1.89 2 0 1000.00 -999 ? >SER~B 68 -15.87 -2.28 -0.28 -17.85 -2.42 -1.70 -16.86 -2.35 -0.99 2 0 1000.00 -999 ? >SER~B 69 -12.94 -4.46 0.75 -11.08 -4.49 -0.83 -12.01 -4.47 -0.04 2 0 1000.00 -999 ? >SER~B 70 -10.86 -1.71 2.40 -10.39 0.01 0.75 -10.62 -0.85 1.57 2 0 1000.00 -999 ? >LEU~B 71 -13.69 1.92 3.17 -12.13 3.01 2.13 -12.91 2.46 2.65 3 0 1000.00 -999 ? >GLU.B 72 -16.24 2.35 8.01 -14.16 2.71 8.04 -15.20 2.53 8.02 2 0 1000.00 -999 ? >LYS.B 73 -19.78 1.48 4.47 -21.38 -2.58 1.31 -20.58 -0.55 2.89 2 0 1000.00 -999 ? >SER.B 74 -20.09 4.37 6.94 -19.25 3.47 9.01 -19.67 3.92 7.98 2 0 1000.00 -999 ? >ARG.B 75 -13.72 6.55 6.51 -11.34 4.70 7.13 -12.53 5.62 6.82 2 0 1000.00 -999 ? >ASP^B 76 -16.83 10.89 6.23 -17.35 12.79 5.50 -17.09 11.84 5.86 2 0 1000.00 -999 ? >ILE^B 77 -16.28 8.27 0.82 -15.97 7.01 0.20 -16.13 7.64 0.51 3 0 1000.00 -999 ? >TYR^B 78 -14.70 14.13 1.22 -15.98 15.15 3.49 -15.34 14.64 2.35 3 0 1000.00 -999 ? >VAL^B 79 -14.56 11.62 -4.34 -15.51 9.80 -5.12 -15.03 10.71 -4.73 3 0 1000.00 -999 ? >TYR^B 80 -10.62 14.09 -6.73 -7.91 13.46 -6.40 -9.26 13.78 -6.56 3 0 1000.00 -999 ? >GLY.B 81 -12.42 12.24 -10.89 -12.45 13.09 -10.82 -12.44 12.66 -10.86 1 0 1000.00 -999 ? >ALA.B 82 -11.59 13.72 -14.28 -10.76 12.98 -15.31 -11.18 13.35 -14.80 2 0 1000.00 -999 ? >GLY~B 83 -14.59 15.96 -14.88 -14.54 15.51 -14.14 -14.56 15.74 -14.51 1 0 1000.00 -999 ? >ASP~B 84 -18.62 17.65 -12.73 -17.66 19.28 -11.80 -18.14 18.47 -12.26 2 0 1000.00 -999 ? >GLU~B 85 -20.47 12.24 -16.63 -21.11 12.23 -18.65 -20.79 12.23 -17.64 2 0 1000.00 -999 ? >GLN~B 86 -14.73 9.67 -13.67 -12.71 9.46 -14.33 -13.72 9.57 -14.00 2 0 1000.00 -999 ? >THR~B 87 -16.99 12.30 -10.19 -16.21 14.01 -9.14 -16.60 13.16 -9.66 2 0 1000.00 -999 ? >SER~B 88 -20.79 12.10 -10.00 -21.57 12.78 -12.20 -21.18 12.44 -11.10 2 0 1000.00 -999 ? >GLN~B 89 -19.81 6.79 -13.15 -18.65 6.35 -14.89 -19.23 6.57 -14.02 2 0 1000.00 -999 ? >ALA~B 90 -18.16 7.45 -8.90 -16.82 8.11 -8.62 -17.49 7.78 -8.76 2 0 1000.00 -999 ? >VAL~B 91 -20.36 8.80 -6.13 -20.82 10.75 -5.28 -20.59 9.78 -5.70 3 0 1000.00 -999 ? >ASN~B 92 -24.17 7.24 -8.74 -25.08 9.18 -8.73 -24.62 8.21 -8.74 2 0 1000.00 -999 ? >LEU~B 93 -20.09 3.52 -8.69 -19.90 2.97 -10.77 -20.00 3.24 -9.73 3 0 1000.00 -999 ? >LEU~B 94 -19.53 4.85 -3.61 -17.38 4.75 -3.51 -18.46 4.80 -3.56 3 0 1000.00 -999 ? >ARG~B 95 -24.77 8.67 -3.30 -24.69 11.73 -3.19 -24.73 10.20 -3.24 2 0 1000.00 -999 ? >SER~B 96 -25.53 2.10 -5.08 -24.22 1.43 -7.03 -24.87 1.76 -6.05 2 0 1000.00 -999 ? >ALA.B 97 -23.19 -0.26 -3.24 -21.69 -0.27 -3.46 -22.44 -0.26 -3.35 2 0 1000.00 -999 ? >GLY.B 98 -24.54 0.91 0.10 -23.96 1.37 -0.19 -24.25 1.14 -0.04 1 0 1000.00 -999 ? >PHE.B 99 -19.64 3.09 0.17 -17.59 1.18 0.24 -18.62 2.13 0.21 3 0 1000.00 -999 ? >GLU.B 100 -24.27 4.03 5.16 -23.92 3.27 7.10 -24.10 3.65 6.13 2 0 1000.00 -999 ? >HIS^B 101 -21.90 9.16 5.77 -23.26 8.85 7.33 -22.58 9.00 6.55 3 0 1000.00 -999 ? >VAL^B 102 -20.17 9.93 -0.16 -19.94 8.23 -1.50 -20.06 9.08 -0.83 3 0 1000.00 -999 ? >SER^B 103 -19.59 13.51 -1.32 -20.00 14.27 0.95 -19.79 13.89 -0.19 2 0 1000.00 -999 ? >GLU^B 104 -20.60 14.30 -6.07 -21.87 14.86 -7.68 -21.24 14.58 -6.88 2 0 1000.00 -999 ? >LEU.B 105 -14.14 16.91 -4.61 -13.18 16.49 -2.73 -13.66 16.70 -3.67 3 0 1000.00 -999 ? >LYS.B 106 -17.24 19.62 -7.33 -18.20 24.29 -6.84 -17.72 21.95 -7.08 2 0 1000.00 -999 ? >GLY~B 107 -14.74 21.20 -9.70 -14.64 20.44 -9.38 -14.69 20.82 -9.54 1 0 1000.00 -999 ? >GLY~B 108 -12.35 18.38 -8.90 -12.28 19.12 -8.74 -12.32 18.75 -8.82 1 0 1000.00 -999 ? >LEU~B 109 -7.57 18.33 -9.65 -5.68 17.70 -8.83 -6.62 18.02 -9.24 3 0 1000.00 -999 ? >ALA~B 110 -9.02 22.52 -10.20 -9.84 22.88 -11.43 -9.43 22.70 -10.82 2 0 1000.00 -999 ? >ALA~B 111 -11.42 23.60 -7.46 -12.82 23.05 -7.27 -12.12 23.33 -7.36 2 0 1000.00 -999 ? >TRP~B 112 -6.68 19.81 -3.58 -8.77 19.29 -0.29 -7.72 19.55 -1.93 3 0 1000.00 -999 ? >LYS~B 113 -6.06 23.73 -5.90 -1.66 21.80 -9.45 -3.86 22.77 -7.68 2 0 1000.00 -999 ? >ALA~B 114 -8.17 26.89 -6.24 -9.57 26.93 -6.87 -8.87 26.91 -6.56 2 0 1000.00 -999 ? >ILE~B 115 -9.92 26.50 -1.76 -11.01 25.60 -1.67 -10.47 26.05 -1.71 3 0 1000.00 -999 ? >GLY.B 116 -5.13 26.10 -1.68 -5.70 25.55 -1.75 -5.42 25.83 -1.71 1 0 1000.00 -999 ? >GLY.B 117 -5.90 22.44 -1.10 -5.25 22.81 -1.50 -5.58 22.62 -1.30 1 0 1000.00 -999 ? >PRO.B 118 -3.55 19.77 1.42 -3.28 20.80 -0.54 -3.42 20.29 0.44 3 0 1000.00 -999 ? >THR^B 119 -1.61 17.98 -3.30 -1.77 19.27 -5.01 -1.69 18.62 -4.15 2 0 1000.00 -999 ? >GLU^B 120 0.54 13.32 -2.36 -0.02 12.71 -0.40 0.26 13.02 -1.38 2 0 1000.00 -999 ? >LEU.B 121 2.90 13.56 -7.51 4.52 14.72 -8.38 3.71 14.14 -7.94 3 0 1000.00 -999 ? >PRO.C 18 -26.97 -36.47 49.81 -24.89 -36.10 50.56 -25.93 -36.29 50.18 3 0 1000.00 -999 ? >GLN.C 19 -24.28 -39.60 47.21 -24.76 -41.21 45.88 -24.52 -40.41 46.55 2 0 1000.00 -999 ? >SER.C 20 -20.16 -35.02 46.54 -18.41 -35.32 48.19 -19.28 -35.17 47.36 2 0 1000.00 -999 ? >ASP~C 21 -19.27 -33.57 42.07 -18.56 -33.90 40.11 -18.91 -33.74 41.09 2 0 1000.00 -999 ? >ALA~C 22 -14.86 -34.66 42.96 -14.03 -35.58 42.07 -14.45 -35.12 42.52 2 0 1000.00 -999 ? >HIS~C 23 -15.52 -31.68 38.86 -15.27 -33.01 37.25 -15.39 -32.34 38.06 3 0 1000.00 -999 ? >VAL~C 24 -16.86 -29.71 44.22 -18.95 -29.90 44.75 -17.91 -29.80 44.49 3 0 1000.00 -999 ? >LEU~C 25 -14.08 -32.26 47.29 -13.03 -32.76 49.11 -13.56 -32.51 48.20 3 0 1000.00 -999 ? >LYS~C 26 -11.42 -29.72 44.78 -8.34 -28.44 40.41 -9.88 -29.08 42.59 2 0 1000.00 -999 ? >SER~C 27 -12.89 -26.22 44.76 -14.21 -26.10 42.73 -13.55 -26.16 43.74 2 0 1000.00 -999 ? >ARG~C 28 -16.30 -27.50 50.43 -16.98 -27.77 53.41 -16.64 -27.64 51.92 2 0 1000.00 -999 ? >LEU~C 29 -8.83 -28.30 48.15 -8.70 -30.36 48.79 -8.77 -29.33 48.47 3 0 1000.00 -999 ? >TRP.C 31 -5.10 -29.82 50.07 -6.48 -29.53 53.76 -5.79 -29.67 51.92 3 0 1000.00 -999 ? >GLY.C 32 -2.63 -28.47 46.28 -1.99 -28.34 46.78 -2.31 -28.41 46.53 1 0 1000.00 -999 ? >GLU.C 33 -0.43 -32.08 43.81 -0.36 -33.66 42.39 -0.40 -32.87 43.10 2 0 1000.00 -999 ? >PRO.C 34 4.66 -29.09 44.22 2.85 -28.07 43.42 3.75 -28.58 43.82 3 0 1000.00 -999 ? >ALA.C 35 2.79 -25.15 40.23 3.15 -23.68 40.22 2.97 -24.42 40.23 2 0 1000.00 -999 ? >PHE^C 36 1.63 -27.49 35.92 -0.98 -26.97 35.06 0.32 -27.23 35.49 3 0 1000.00 -999 ? >THR^C 37 4.86 -24.82 33.58 6.00 -22.99 33.75 5.43 -23.91 33.67 2 0 1000.00 -999 ? >ILE^C 38 3.20 -26.28 29.33 2.15 -27.21 28.88 2.67 -26.74 29.10 3 0 1000.00 -999 ? >LEU^C 39 8.84 -25.18 28.19 9.45 -23.85 29.77 9.14 -24.52 28.98 3 0 1000.00 -999 ? >ASP^C 40 5.89 -24.52 23.16 5.60 -25.20 21.17 5.74 -24.86 22.16 2 0 1000.00 -999 ? >VAL.C 41 10.59 -25.33 22.53 11.55 -27.01 23.51 11.07 -26.17 23.02 3 0 1000.00 -999 ? >ARG.C 42 6.58 -27.14 19.04 3.79 -26.61 17.89 5.19 -26.87 18.46 2 0 1000.00 -999 ? >ASP~C 43 10.69 -21.61 15.56 9.32 -22.43 14.18 10.01 -22.02 14.87 2 0 1000.00 -999 ? >ARG~C 44 6.45 -16.71 19.63 4.28 -15.44 21.40 5.36 -16.07 20.51 2 0 1000.00 -999 ? >SER~C 45 6.22 -18.94 14.24 6.04 -18.86 11.83 6.13 -18.90 13.03 2 0 1000.00 -999 ? >THR~C 46 5.41 -22.60 14.83 6.45 -24.49 14.66 5.93 -23.55 14.74 2 0 1000.00 -999 ? >TYR~C 47 4.19 -20.52 20.62 2.95 -19.63 22.98 3.57 -20.08 21.80 3 0 1000.00 -999 ? >ASN~C 48 2.25 -17.89 15.95 3.32 -16.42 17.07 2.78 -17.16 16.51 2 0 1000.00 -999 ? >ASP~C 49 0.82 -22.45 13.34 1.41 -21.22 11.70 1.11 -21.84 12.52 2 0 1000.00 -999 ? >GLY~C 50 -0.93 -23.79 17.42 -0.11 -23.66 17.50 -0.52 -23.72 17.46 1 0 1000.00 -999 ? >HIS^C 51 0.77 -22.54 21.78 -0.17 -20.70 22.15 0.30 -21.62 21.97 3 0 1000.00 -999 ? >ILE^C 52 0.11 -27.38 24.96 0.31 -28.66 25.65 0.21 -28.02 25.31 3 0 1000.00 -999 ? >MET?C 53 -3.00 -24.12 26.00 -6.91 -23.61 27.69 -4.95 -23.87 26.85 2 0 1000.00 -999 ? >GLY.C 54 -1.07 -22.25 28.67 -0.71 -22.49 27.99 -0.89 -22.37 28.33 1 0 1000.00 -999 ? >ALA.C 55 2.25 -23.25 27.12 2.44 -24.25 25.99 2.35 -23.75 26.56 2 0 1000.00 -999 ? >MET?C 56 4.97 -20.62 26.81 5.34 -19.26 30.70 5.15 -19.94 28.75 2 0 1000.00 -999 ? >ALA.C 57 7.27 -20.13 23.86 6.92 -19.22 22.68 7.10 -19.67 23.27 2 0 1000.00 -999 ? >MET?C 58 10.91 -20.76 24.68 11.20 -20.47 28.96 11.06 -20.62 26.82 2 0 1000.00 -999 ? >PRO~C 59 11.56 -19.97 20.50 12.24 -21.53 21.95 11.90 -20.75 21.23 3 0 1000.00 -999 ? >ILE~C 60 15.85 -25.48 21.16 16.20 -26.35 21.25 16.03 -25.91 21.20 3 0 1000.00 -999 ? >GLU~C 61 18.91 -19.70 19.36 18.68 -18.68 17.53 18.80 -19.19 18.45 2 0 1000.00 -999 ? >ASP~C 62 17.15 -18.00 23.86 15.77 -17.69 22.32 16.46 -17.85 23.09 2 0 1000.00 -999 ? >LEU~C 63 15.48 -23.49 25.84 14.20 -24.92 26.83 14.84 -24.20 26.34 3 0 1000.00 -999 ? >VAL~C 64 18.19 -22.31 28.99 19.97 -23.51 29.30 19.08 -22.91 29.14 3 0 1000.00 -999 ? >ASP~C 65 19.15 -17.56 28.29 21.25 -17.67 28.05 20.20 -17.62 28.17 2 0 1000.00 -999 ? >ARG~C 66 14.40 -15.63 27.06 16.87 -14.70 25.50 15.64 -15.17 26.28 2 0 1000.00 -999 ? >ALA~C 67 14.06 -20.67 31.53 14.31 -22.16 31.23 14.19 -21.42 31.38 2 0 1000.00 -999 ? >SER~C 68 16.79 -19.74 34.01 18.71 -21.07 33.31 17.75 -20.40 33.66 2 0 1000.00 -999 ? >SER~C 69 15.78 -16.09 34.22 15.11 -15.29 32.02 15.45 -15.69 33.12 2 0 1000.00 -999 ? >SER~C 70 12.03 -16.69 34.66 11.17 -18.01 32.80 11.60 -17.35 33.73 2 0 1000.00 -999 ? >LEU~C 71 11.36 -21.17 35.85 9.76 -21.11 34.40 10.56 -21.14 35.13 3 0 1000.00 -999 ? >GLU.C 72 11.03 -20.88 41.47 9.09 -21.38 40.79 10.06 -21.13 41.13 2 0 1000.00 -999 ? >LYS.C 73 15.26 -24.57 39.30 19.82 -22.74 37.35 17.54 -23.65 38.33 2 0 1000.00 -999 ? >SER.C 74 12.61 -26.56 41.18 11.83 -25.14 42.99 12.22 -25.85 42.08 2 0 1000.00 -999 ? >ARG.C 75 7.20 -23.89 38.13 6.67 -20.85 38.12 6.94 -22.37 38.13 2 0 1000.00 -999 ? >ASP^C 76 6.42 -29.11 38.43 5.71 -30.91 37.58 6.07 -30.01 38.00 2 0 1000.00 -999 ? >ILE^C 77 9.82 -27.68 33.62 10.69 -26.67 33.14 10.25 -27.18 33.38 3 0 1000.00 -999 ? >TYR^C 78 4.89 -31.01 32.37 4.11 -32.36 34.69 4.50 -31.68 33.53 3 0 1000.00 -999 ? >VAL^C 79 8.48 -29.66 27.70 10.47 -28.76 27.53 9.47 -29.21 27.62 3 0 1000.00 -999 ? >TYR^C 80 5.24 -29.49 23.66 3.61 -27.29 23.05 4.42 -28.39 23.35 3 0 1000.00 -999 ? >GLY.C 81 9.26 -29.80 20.83 8.71 -30.44 20.78 8.98 -30.12 20.81 1 0 1000.00 -999 ? >ALA.C 82 8.99 -30.70 17.16 9.31 -29.70 16.05 9.15 -30.20 16.60 2 0 1000.00 -999 ? >GLY~C 83 9.77 -34.40 17.35 9.79 -33.96 18.09 9.78 -34.18 17.72 1 0 1000.00 -999 ? >ASP~C 84 10.83 -38.15 20.25 8.80 -38.67 20.57 9.82 -38.41 20.41 2 0 1000.00 -999 ? >GLU~C 85 16.14 -37.13 17.91 17.56 -37.64 19.41 16.85 -37.38 18.66 2 0 1000.00 -999 ? >GLN~C 86 13.45 -29.57 19.46 12.63 -28.18 18.08 13.04 -28.87 18.77 2 0 1000.00 -999 ? >THR~C 87 11.90 -32.71 23.02 9.89 -33.39 23.40 10.90 -33.05 23.21 2 0 1000.00 -999 ? >SER~C 88 14.66 -34.82 24.42 16.07 -36.76 24.60 15.36 -35.79 24.51 2 0 1000.00 -999 ? >GLN~C 89 18.39 -30.22 22.38 18.74 -29.18 20.55 18.57 -29.70 21.46 2 0 1000.00 -999 ? >ALA~C 90 15.18 -29.59 25.67 13.73 -29.21 25.38 14.45 -29.40 25.52 2 0 1000.00 -999 ? >VAL~C 91 15.05 -32.08 28.51 13.89 -33.87 28.93 14.47 -32.97 28.72 3 0 1000.00 -999 ? >ASN~C 92 19.61 -33.13 27.22 19.07 -35.15 26.77 19.34 -34.14 27.00 2 0 1000.00 -999 ? >LEU~C 93 19.00 -27.83 27.12 20.02 -27.31 25.29 19.51 -27.57 26.20 3 0 1000.00 -999 ? >LEU~C 94 15.90 -28.04 31.28 14.58 -26.59 30.36 15.24 -27.32 30.82 3 0 1000.00 -999 ? >ARG~C 95 16.81 -34.33 32.99 14.60 -36.40 32.51 15.70 -35.36 32.75 2 0 1000.00 -999 ? >SER~C 96 22.23 -29.98 32.60 22.49 -29.09 30.35 22.36 -29.53 31.47 2 0 1000.00 -999 ? >ALA~C 97 21.37 -26.44 33.67 20.46 -25.52 32.89 20.91 -25.98 33.28 2 0 1000.00 -999 ? >GLY.C 98 20.26 -27.68 37.08 19.70 -27.70 36.54 19.98 -27.69 36.81 1 0 1000.00 -999 ? >PHE.C 99 15.67 -26.13 35.05 15.76 -23.38 34.52 15.72 -24.76 34.78 3 0 1000.00 -999 ? >GLU.C 100 16.30 -29.52 41.23 15.71 -28.38 42.92 16.01 -28.95 42.08 2 0 1000.00 -999 ? >HIS.C 101 11.07 -31.49 40.16 11.52 -31.73 42.19 11.29 -31.61 41.18 3 0 1000.00 -999 ? >VAL^C 102 11.85 -31.71 34.00 13.27 -30.62 32.77 12.56 -31.16 33.39 3 0 1000.00 -999 ? >SER^C 103 9.39 -33.95 32.21 8.33 -34.63 34.29 8.86 -34.29 33.25 2 0 1000.00 -999 ? >GLU^C 104 9.87 -36.50 27.79 11.15 -37.43 26.38 10.51 -36.97 27.09 2 0 1000.00 -999 ? >LEU.C 105 4.55 -33.62 26.40 3.43 -32.36 27.76 3.99 -32.99 27.08 3 0 1000.00 -999 ? >LYS.C 106 5.83 -38.13 25.08 7.41 -40.14 22.19 6.62 -39.13 23.64 2 0 1000.00 -999 ? >GLY~C 107 4.29 -37.98 21.63 4.66 -37.30 21.95 4.48 -37.64 21.79 1 0 1000.00 -999 ? >GLY~C 108 4.37 -34.19 21.64 3.71 -34.68 21.69 4.04 -34.44 21.67 1 0 1000.00 -999 ? >LEU~C 109 1.59 -31.28 18.98 0.28 -29.59 18.76 0.94 -30.44 18.87 3 0 1000.00 -999 ? >ALA~C 110 0.08 -35.42 18.40 0.87 -36.37 17.51 0.47 -35.90 17.96 2 0 1000.00 -999 ? >ALA~C 111 -0.16 -37.31 21.70 1.03 -37.71 22.57 0.44 -37.51 22.14 2 0 1000.00 -999 ? >TRP~C 112 -2.51 -30.77 23.69 -2.23 -31.20 27.60 -2.37 -30.99 25.64 3 0 1000.00 -999 ? >LYS~C 113 -4.31 -33.76 20.45 -1.83 -30.36 15.66 -3.07 -32.06 18.06 2 0 1000.00 -999 ? >ALA~C 114 -4.86 -37.53 20.51 -3.74 -38.57 20.50 -4.30 -38.05 20.51 2 0 1000.00 -999 ? >ILE~C 115 -5.05 -37.44 25.35 -3.76 -37.29 25.98 -4.40 -37.36 25.67 3 0 1000.00 -999 ? >GLY.C 116 -8.05 -34.26 23.36 -7.35 -34.24 23.75 -7.70 -34.25 23.56 1 0 1000.00 -999 ? >GLY.C 117 -5.72 -31.78 25.05 -6.16 -31.65 24.36 -5.94 -31.71 24.70 1 0 1000.00 -999 ? >PRO.C 118 -6.34 -27.99 27.13 -6.51 -28.74 25.05 -6.42 -28.37 26.09 3 0 1000.00 -999 ? >THR^C 119 -4.66 -25.96 22.38 -4.70 -27.33 20.70 -4.68 -26.65 21.54 2 0 1000.00 -999 ? >GLU^C 120 -4.55 -19.89 22.25 -5.04 -18.74 23.95 -4.79 -19.32 23.10 2 0 1000.00 -999 ? >ASP~D 21 1.44 -39.07 32.08 0.78 -40.25 30.45 1.11 -39.66 31.26 2 0 1000.00 -999 ? >ALA~D 22 0.01 -35.86 29.30 -0.14 -36.13 27.81 -0.06 -35.99 28.55 2 0 1000.00 -999 ? >HIS~D 23 -4.30 -39.14 29.88 -4.93 -40.06 28.10 -4.61 -39.60 28.99 3 0 1000.00 -999 ? >VAL~D 24 -1.79 -35.96 34.20 -0.14 -36.77 35.37 -0.97 -36.36 34.78 3 0 1000.00 -999 ? >LEU~D 25 -0.22 -32.19 31.65 0.83 -30.34 31.37 0.30 -31.27 31.51 3 0 1000.00 -999 ? >LYS~D 26 -4.56 -32.27 30.82 -9.42 -34.04 29.21 -6.99 -33.15 30.02 2 0 1000.00 -999 ? >SER~D 27 -6.27 -32.81 34.18 -5.95 -35.19 34.51 -6.11 -34.00 34.35 2 0 1000.00 -999 ? >ARG~D 28 -2.48 -31.11 38.19 -0.07 -29.66 39.48 -1.27 -30.38 38.84 2 0 1000.00 -999 ? >LEU~D 29 -4.77 -27.48 31.66 -2.83 -26.90 30.91 -3.80 -27.19 31.28 3 0 1000.00 -999 ? >PRO.D 34 -9.22 -17.48 29.85 -9.20 -19.64 30.37 -9.21 -18.56 30.11 3 0 1000.00 -999 ? >ALA.D 35 -4.92 -20.01 30.38 -3.90 -20.35 29.31 -4.41 -20.18 29.85 2 0 1000.00 -999 ? >PHE^D 36 -4.27 -17.92 34.90 -4.21 -19.75 37.01 -4.24 -18.83 35.95 3 0 1000.00 -999 ? >THR^D 37 0.10 -16.33 33.67 1.68 -16.71 32.26 0.89 -16.52 32.96 2 0 1000.00 -999 ? >ILE^D 38 1.25 -15.15 38.14 0.58 -15.42 39.35 0.92 -15.28 38.75 3 0 1000.00 -999 ? >LEU^D 39 4.28 -11.26 34.91 4.05 -12.09 32.93 4.16 -11.68 33.92 3 0 1000.00 -999 ? >ASP^D 40 7.27 -11.84 39.94 7.90 -10.92 41.75 7.58 -11.38 40.85 2 0 1000.00 -999 ? >VAL.D 41 8.17 -7.69 37.65 6.47 -6.49 36.95 7.32 -7.09 37.30 3 0 1000.00 -999 ? >ARG.D 42 8.46 -7.53 43.97 8.43 -10.16 45.57 8.44 -8.85 44.77 2 0 1000.00 -999 ? >ASP~D 43 15.28 -7.03 41.27 15.26 -4.95 40.88 15.27 -5.99 41.07 2 0 1000.00 -999 ? >ARG~D 44 15.24 -14.38 39.09 14.58 -17.37 38.83 14.91 -15.87 38.96 2 0 1000.00 -999 ? >SER~D 45 16.84 -11.51 43.66 17.46 -9.22 44.27 17.15 -10.36 43.96 2 0 1000.00 -999 ? >THR~D 46 13.62 -10.34 45.31 12.66 -8.42 45.57 13.14 -9.38 45.44 2 0 1000.00 -999 ? >TYR~D 47 11.35 -14.45 41.20 10.18 -16.71 40.04 10.76 -15.58 40.62 3 0 1000.00 -999 ? >ASN~D 48 15.73 -15.56 44.56 16.24 -16.00 42.54 15.98 -15.78 43.55 2 0 1000.00 -999 ? >ASP~D 49 13.58 -13.23 48.95 15.60 -12.63 48.98 14.59 -12.93 48.97 2 0 1000.00 -999 ? >GLY~D 50 9.73 -15.35 47.61 9.99 -14.83 47.03 9.86 -15.09 47.32 1 0 1000.00 -999 ? >HIS^D 51 8.27 -16.40 43.31 9.28 -18.21 42.99 8.78 -17.30 43.15 3 0 1000.00 -999 ? >ILE^D 52 2.40 -15.18 43.39 1.08 -14.52 43.32 1.74 -14.85 43.35 3 0 1000.00 -999 ? >MET?D 53 3.47 -19.70 43.48 2.18 -23.60 44.71 2.83 -21.65 44.10 2 0 1000.00 -999 ? >GLY.D 54 3.74 -20.33 39.76 4.03 -19.65 40.10 3.88 -19.99 39.93 1 0 1000.00 -999 ? >ALA.D 55 4.63 -16.71 39.11 4.66 -15.59 40.15 4.65 -16.15 39.63 2 0 1000.00 -999 ? >MET?D 56 7.35 -16.01 36.64 6.39 -18.37 33.47 6.87 -17.19 35.06 2 0 1000.00 -999 ? >ALA.D 57 10.30 -13.70 37.06 11.61 -14.15 37.69 10.96 -13.93 37.37 2 0 1000.00 -999 ? >MET?D 58 10.24 -10.98 34.42 7.76 -12.48 31.23 9.00 -11.73 32.82 2 0 1000.00 -999 ? >PRO~D 59 13.80 -9.37 36.31 11.84 -8.57 35.60 12.82 -8.97 35.96 3 0 1000.00 -999 ? >ILE~D 60 9.86 -3.58 35.31 9.54 -2.26 35.54 9.70 -2.92 35.43 3 0 1000.00 -999 ? >GLU~D 61 15.10 -3.30 34.50 14.61 -4.63 36.07 14.86 -3.96 35.28 2 0 1000.00 -999 ? >ASP~D 62 14.18 -7.90 30.21 16.15 -7.16 30.23 15.16 -7.53 30.22 2 0 1000.00 -999 ? >LEU~D 63 8.52 -6.47 31.56 6.56 -7.05 32.26 7.54 -6.76 31.91 3 0 1000.00 -999 ? >VAL~D 64 8.20 -6.36 27.25 7.66 -4.48 26.27 7.93 -5.42 26.76 3 0 1000.00 -999 ? >ASP~D 65 12.29 -8.28 25.44 12.85 -6.51 24.43 12.57 -7.39 24.93 2 0 1000.00 -999 ? >ARG~D 66 13.25 -12.53 28.80 13.59 -11.81 25.83 13.42 -12.17 27.31 2 0 1000.00 -999 ? >ALA~D 67 6.61 -11.39 27.76 5.84 -10.23 28.38 6.23 -10.81 28.07 2 0 1000.00 -999 ? >SER~D 68 6.18 -10.79 24.03 6.14 -8.37 23.92 6.16 -9.58 23.97 2 0 1000.00 -999 ? >SER~D 69 8.58 -13.57 23.10 10.45 -13.77 24.64 9.51 -13.67 23.87 2 0 1000.00 -999 ? >SER~D 70 6.95 -16.20 25.33 7.07 -15.48 27.67 7.01 -15.84 26.50 2 0 1000.00 -999 ? >LEU~D 71 2.75 -14.76 26.66 2.95 -15.27 28.75 2.85 -15.01 27.70 3 0 1000.00 -999 ? >GLU.D 72 -0.70 -17.25 22.98 -0.84 -18.04 24.93 -0.77 -17.65 23.96 2 0 1000.00 -999 ? >LYS.D 73 -1.26 -11.33 23.23 3.26 -8.54 21.99 1.00 -9.93 22.61 2 0 1000.00 -999 ? >SER.D 74 -4.52 -12.94 24.37 -4.77 -15.11 23.34 -4.65 -14.03 23.86 2 0 1000.00 -999 ? >ARG.D 75 -1.41 -17.14 28.58 0.70 -19.32 28.16 -0.35 -18.23 28.37 2 0 1000.00 -999 ? >ASP^D 76 -5.77 -14.46 31.56 -7.77 -14.00 31.03 -6.77 -14.23 31.30 2 0 1000.00 -999 ? >ILE^D 77 -0.84 -11.16 31.74 0.42 -11.10 31.02 -0.21 -11.13 31.38 3 0 1000.00 -999 ? >TYR^D 78 -3.65 -12.37 37.16 -6.32 -13.11 36.80 -4.98 -12.74 36.98 3 0 1000.00 -999 ? >VAL^D 79 1.06 -8.56 37.21 1.94 -7.37 35.61 1.50 -7.96 36.41 3 0 1000.00 -999 ? >TYR^D 80 3.18 -9.55 41.87 4.79 -11.77 42.44 3.98 -10.66 42.16 3 0 1000.00 -999 ? >GLY.D 81 5.68 -5.28 41.23 5.10 -5.39 41.88 5.39 -5.34 41.56 1 0 1000.00 -999 ? >ALA.D 82 7.18 -3.89 44.44 8.61 -3.36 44.57 7.90 -3.62 44.51 2 0 1000.00 -999 ? >GLY~D 83 4.56 -1.16 44.62 4.50 -1.58 43.87 4.53 -1.37 44.25 1 0 1000.00 -999 ? >ASP~D 84 0.17 0.65 43.54 -0.73 -0.52 45.05 -0.28 0.06 44.29 2 0 1000.00 -999 ? >GLU~D 85 3.36 4.76 42.08 2.10 6.01 40.90 2.73 5.39 41.49 2 0 1000.00 -999 ? >GLN~D 86 7.65 -1.70 39.43 9.25 -2.67 40.47 8.45 -2.19 39.95 2 0 1000.00 -999 ? >THR~D 87 2.75 -2.50 38.99 1.51 -3.74 40.26 2.13 -3.12 39.63 2 0 1000.00 -999 ? >SER~D 88 0.91 0.09 36.88 1.29 2.26 37.90 1.10 1.18 37.39 2 0 1000.00 -999 ? >GLN~D 89 6.45 1.47 34.27 8.41 1.92 34.96 7.43 1.69 34.62 2 0 1000.00 -999 ? >ALA~D 90 4.42 -2.77 34.02 4.74 -3.87 35.02 4.58 -3.32 34.52 2 0 1000.00 -999 ? >VAL~D 91 0.75 -3.28 33.25 -1.12 -3.58 34.31 -0.19 -3.43 33.78 3 0 1000.00 -999 ? >ASN~D 92 1.12 1.19 31.44 -0.52 1.99 32.56 0.30 1.59 32.00 2 0 1000.00 -999 ? >LEU~D 93 5.28 -1.86 29.92 7.10 -0.74 30.16 6.19 -1.30 30.04 3 0 1000.00 -999 ? >LEU~D 94 1.87 -5.83 29.50 3.07 -7.34 30.45 2.47 -6.58 29.98 3 0 1000.00 -999 ? >ARG~D 95 -3.49 -2.14 29.62 -4.91 -2.02 32.32 -4.20 -2.08 30.97 2 0 1000.00 -999 ? >SER~D 96 1.30 -0.78 24.97 3.48 -0.31 25.96 2.39 -0.55 25.46 2 0 1000.00 -999 ? >ALA~D 97 2.95 -3.94 23.60 3.97 -4.72 24.43 3.46 -4.33 24.01 2 0 1000.00 -999 ? >GLY.D 98 -0.35 -5.40 22.44 -0.21 -5.49 23.17 -0.28 -5.44 22.81 1 0 1000.00 -999 ? >PHE.D 99 0.56 -8.71 26.41 2.70 -10.39 25.80 1.63 -9.55 26.10 3 0 1000.00 -999 ? >GLU.D 100 -5.29 -8.47 23.07 -6.23 -9.78 21.71 -5.76 -9.12 22.39 2 0 1000.00 -999 ? >HIS.D 101 -7.66 -10.38 27.89 -8.95 -10.74 26.28 -8.30 -10.56 27.08 3 0 1000.00 -999 ? >VAL^D 102 -3.61 -7.51 31.66 -1.62 -6.84 31.07 -2.62 -7.17 31.36 3 0 1000.00 -999 ? >SER^D 103 -4.69 -6.99 35.26 -5.30 -9.22 36.03 -5.00 -8.11 35.65 2 0 1000.00 -999 ? >GLU^D 104 -2.57 -3.00 37.35 -2.26 -1.00 37.96 -2.41 -2.00 37.66 2 0 1000.00 -999 ? >LEU.D 105 -1.59 -8.52 41.65 -2.22 -10.57 41.41 -1.91 -9.54 41.53 3 0 1000.00 -999 ? >LYS.D 106 -3.07 -4.50 43.99 -5.58 -1.18 40.81 -4.33 -2.84 42.40 2 0 1000.00 -999 ? >GLY~D 107 -1.02 -4.87 47.16 -0.70 -5.12 46.42 -0.86 -4.99 46.79 1 0 1000.00 -999 ? >GLY~D 108 1.44 -7.15 45.42 0.91 -7.33 46.01 1.17 -7.24 45.71 1 0 1000.00 -999 ? >LEU~D 109 4.45 -10.31 47.45 5.24 -12.32 47.62 4.85 -11.31 47.53 3 0 1000.00 -999 ? >ALA~D 110 1.92 -8.56 50.69 2.17 -7.11 51.12 2.05 -7.84 50.90 2 0 1000.00 -999 ? >ALA~D 111 -1.81 -8.53 49.95 -2.50 -7.61 48.94 -2.15 -8.07 49.44 2 0 1000.00 -999 ? >TRP~D 112 0.26 -14.79 47.14 -2.71 -15.54 44.67 -1.23 -15.16 45.90 3 0 1000.00 -999 ? >LYS~D 113 0.04 -13.39 51.54 6.24 -13.96 52.52 3.14 -13.67 52.03 2 0 1000.00 -999 ? >ALA~D 114 -2.71 -11.68 53.56 -3.07 -10.21 53.46 -2.89 -10.95 53.51 2 0 1000.00 -999 ? >ILE~D 115 -6.07 -13.46 50.58 -6.18 -12.77 49.36 -6.12 -13.12 49.97 3 0 1000.00 -999 ? >GLY.D 116 -3.18 -16.90 52.43 -3.30 -16.52 51.74 -3.24 -16.71 52.08 1 0 1000.00 -999 ? >GLY.D 117 -2.07 -17.09 48.81 -1.60 -17.26 49.47 -1.83 -17.18 49.14 1 0 1000.00 -999 ? >PRO.D 118 -0.97 -20.44 46.22 -0.12 -19.39 47.99 -0.54 -19.92 47.10 3 0 1000.00 -999 ? >THR^D 119 4.09 -18.65 47.51 4.15 -17.26 49.18 4.12 -17.96 48.34 2 0 1000.00 -999 ? >GLU^D 120 8.49 -21.88 45.05 8.90 -23.44 46.42 8.69 -22.66 45.73 2 0 1000.00 -999 ? >LEU.D 121 11.48 -18.69 48.09 11.85 -19.82 49.91 11.66 -19.25 49.00 3 0 1000.00 -999 ?