REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-MAY-09 3HIX COMPND ALR3790 PROTEIN; COMPND 3 CHAIN: A, B, C; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 24-120; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA SP.; SOURCE 3 ORGANISM_TAXID: 103690; SOURCE 4 STRAIN: PCC 7120; SOURCE 5 GENE: ALR3790; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR: PET 21-23C AUTHOR S.VOROBIEV,Y.CHEN,F.FOROUHAR,M.MAGLAQUI,C.CICCOSANTI,L.MAO, AUTHOR 2 R.XIAO,T.B.ACTON,G.T.MONTELIONE,L.TONG,J.F.HUNT,NORTHEAST AUTHOR 3 STRUCTURAL 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 MN A 201 1 HET MN A 202 1 HET MN A 204 1 HET MN B 203 1 HET MN B 205 1 SITE 1 AC1 6 ASP A 49 HIS A 124 HIS A 126 HOH A 502 SITE 1 AC2 5 ASP A 76 HIS A 101 HIS A 125 HIS A 127 SITE 1 AC3 2 HIS A 123 HIS A 125 SITE 1 AC4 4 GLU A 120 HOH A 515 HIS B 123 HIS B 125 SITE 1 AC5 3 ASP B 49 HIS B 124 HIS B 126 >ALA.A 35 29.71 41.76 -15.21 30.77 40.66 -15.20 30.24 41.21 -15.20 2 0 18.52 -999 ? MN MN B 203 >PHE.A 36 28.02 37.74 -13.04 30.12 36.06 -12.23 29.07 36.90 -12.64 3 0 16.99 -999 ? MN MN B 203 >THR^A 37 25.63 40.26 -9.50 24.73 42.04 -8.65 25.18 41.15 -9.08 2 0 15.72 -999 ? MN MN B 203 >ILE^A 38 26.46 36.44 -6.80 27.31 35.28 -6.96 26.88 35.86 -6.88 3 0 13.65 -999 ? MN MN B 203 >LEU^A 39 20.89 37.53 -5.31 20.47 39.56 -5.98 20.68 38.54 -5.64 3 0 17.09 -999 ? MN MN B 203 >ASP^A 40 23.10 34.82 -0.68 23.11 33.09 0.56 23.10 33.95 -0.06 2 0 12.56 -999 ? MN MN A 201 >VAL.A 41 18.33 34.17 -1.09 17.51 33.57 -3.03 17.92 33.87 -2.06 3 0 16.95 -999 ? MN MN A 201 >ARG.A 42 21.71 29.41 1.36 24.57 29.97 2.30 23.14 29.69 1.83 2 0 10.56 -999 ? MN MN A 201 >ASP~A 43 17.74 32.08 6.64 16.50 32.90 8.13 17.12 32.49 7.38 2 0 10.56 -999 ? MN MN A 201 >ARG~A 44 22.16 38.33 6.56 23.91 40.82 6.99 23.03 39.57 6.78 2 0 11.23 -999 ? MN MN A 201 >SER~A 45 21.50 33.73 9.49 20.01 31.83 9.80 20.76 32.78 9.65 2 0 6.57 -999 ? MN MN A 201 >THR~A 46 22.67 31.20 6.92 21.59 29.64 5.91 22.13 30.42 6.42 2 0 8.20 -999 ? MN MN A 201 >TYR~A 47 24.48 36.24 3.72 25.96 38.27 2.47 25.22 37.26 3.09 3 0 10.73 -999 ? MN MN B 203 >ASN~A 48 25.79 35.30 9.27 24.92 37.25 9.21 25.36 36.27 9.24 2 0 6.92 -999 ? MN MN A 201 >ASP~A 49 26.92 30.12 8.50 25.88 30.19 10.32 26.40 30.15 9.41 2 0 -2.63 -999 ? MN MN A 201s >GLY.A 50 29.26 31.58 4.81 28.47 31.77 4.76 28.86 31.67 4.79 1 0 8.56 -999 ? MN MN A 201 >HIS^A 51 28.15 35.37 1.93 29.18 37.15 2.35 28.67 36.26 2.14 3 0 7.99 -999 ? MN MN B 203 >ILE^A 52 29.05 33.19 -3.40 28.90 32.59 -4.75 28.97 32.89 -4.08 3 0 12.03 -999 ? MN MN B 203 >MET?A 53 32.34 36.15 -1.91 36.54 37.03 -2.32 34.44 36.59 -2.11 2 0 6.15 -999 ? MN MN B 203 >GLY.A 54 30.68 39.36 -3.05 30.24 38.77 -2.77 30.46 39.06 -2.91 1 0 7.56 -999 ? MN MN B 203 >ALA.A 55 27.15 37.95 -3.04 26.76 36.49 -2.80 26.95 37.22 -2.92 2 0 11.02 -999 ? MN MN B 203 >MET?A 56 24.40 40.18 -1.67 23.50 43.22 -4.49 23.95 41.70 -3.08 2 0 14.25 -999 ? MN MN B 203 >ALA.A 57 22.08 39.08 1.13 22.33 39.35 2.60 22.20 39.21 1.86 2 0 13.18 -999 ? MN MN B 203 >MET?A 58 18.52 39.06 -0.19 18.45 41.72 -3.58 18.49 40.39 -1.89 2 0 18.19 -999 ? MN MN B 203 >PRO~A 59 17.48 37.34 3.58 16.82 37.06 1.48 17.15 37.20 2.53 3 0 14.62 -999 ? MN MN A 201 >ILE~A 60 12.73 33.79 -0.06 12.09 33.42 -1.39 12.41 33.61 -0.73 3 0 19.15 -999 ? MN MN A 201 >GLU~A 61 10.16 35.76 3.88 11.64 34.26 3.67 10.90 35.01 3.77 2 0 17.11 -999 ? MN MN A 201 >ASP~A 62 13.24 41.29 1.97 12.17 41.73 3.73 12.71 41.51 2.85 2 0 19.40 -999 ? MN MN A 201 >LEU~A 63 13.88 38.28 -3.04 15.20 37.63 -4.60 14.54 37.95 -3.82 3 0 21.10 -999 ? MN MN A 201 >VAL~A 64 11.56 41.46 -4.87 9.74 40.97 -5.96 10.65 41.21 -5.42 3 0 25.64 -999 ? MN MN A 201 >ASP~A 65 11.12 44.72 -1.25 9.05 44.55 -0.97 10.09 44.64 -1.11 2 0 25.39 -999 ? MN MN A 201 >ARG~A 66 16.83 43.13 0.83 17.70 42.17 3.60 17.26 42.65 2.22 2 0 16.34 -999 ? MN MN A 201 >ALA~A 67 16.19 43.89 -5.85 15.91 42.56 -6.51 16.05 43.22 -6.18 2 0 21.73 -999 ? MN MN B 203 >SER~A 68 13.62 46.33 -7.23 11.55 45.07 -7.38 12.58 45.70 -7.31 2 0 26.38 -999 ? MN MN B 203 >SER~A 69 15.14 49.19 -5.23 15.43 48.70 -2.87 15.28 48.95 -4.05 2 0 22.40 -999 ? MN MN B 203 >SER~A 70 18.80 48.20 -5.53 18.80 47.44 -3.22 18.80 47.82 -4.38 2 0 19.04 -999 ? MN MN B 203 >LEU~A 71 19.43 45.17 -8.97 20.78 44.00 -7.76 20.10 44.59 -8.36 3 0 19.40 -999 ? MN MN B 203 >GLU.A 72 20.68 48.08 -13.53 21.76 49.11 -12.04 21.22 48.60 -12.79 2 0 21.93 -999 ? MN MN B 203 >LYS.A 73 16.22 45.16 -14.43 11.47 45.70 -11.84 13.85 45.43 -13.13 2 0 28.56 -999 ? MN MN B 203 >SER.A 74 18.74 44.88 -17.27 19.77 47.06 -17.42 19.25 45.97 -17.34 2 0 26.38 -999 ? MN MN B 203 >ARG.A 75 23.08 44.13 -11.39 24.62 46.56 -10.31 23.85 45.34 -10.85 2 0 18.03 -999 ? MN MN B 203 >ASP.A 76 24.02 39.60 -15.83 23.81 39.20 -17.88 23.92 39.40 -16.85 2 0 -23.69 -999 ? MN MN B 203s >ILE^A 77 20.40 38.90 -11.27 19.66 39.73 -10.39 20.03 39.31 -10.83 3 0 20.56 -999 ? MN MN B 203 >TYR^A 78 24.52 34.77 -12.34 24.81 34.97 -15.12 24.66 34.87 -13.73 3 0 20.44 -999 ? MN MN B 203 >VAL^A 79 20.90 33.58 -7.65 18.85 34.01 -8.26 19.88 33.79 -7.96 3 0 20.02 -999 ? MN MN B 203 >TYR^A 80 23.67 31.03 -4.06 25.25 32.32 -2.14 24.46 31.67 -3.10 3 0 15.21 -999 ? MN MN B 203 >GLY.A 81 19.35 29.58 -2.30 19.88 28.95 -2.65 19.62 29.26 -2.47 1 0 16.45 -999 ? MN MN A 201 >ALA.A 82 19.23 26.47 -0.13 18.88 26.55 1.35 19.05 26.51 0.61 2 0 14.17 -999 ? MN MN A 201 >GLY~A 83 18.27 23.82 -2.66 18.32 24.60 -2.95 18.30 24.21 -2.81 1 0 18.71 -999 ? MN MN A 201 >ASP~A 84 16.72 22.50 -7.07 18.55 21.56 -7.53 17.63 22.03 -7.30 2 0 23.63 -999 ? MN MN A 201 >GLU~A 85 11.06 24.04 -3.98 9.98 23.22 -2.35 10.52 23.63 -3.16 2 0 23.35 -999 ? MN MN A 201 >GLN~A 86 15.05 29.32 -1.40 16.01 29.44 0.50 15.53 29.38 -0.45 2 0 15.80 -999 ? MN MN A 201 >THR~A 87 16.46 28.78 -5.98 18.46 28.20 -6.57 17.46 28.49 -6.28 2 0 20.87 -999 ? MN MN A 201 >SER~A 88 13.75 28.28 -8.63 13.89 26.11 -9.70 13.82 27.19 -9.17 2 0 25.93 -999 ? MN MN A 201 >GLN~A 89 9.98 30.98 -4.43 9.66 30.66 -2.34 9.82 30.82 -3.38 2 0 22.13 -999 ? MN MN A 201 >ALA~A 90 13.57 33.17 -6.30 14.94 33.16 -5.60 14.25 33.17 -5.95 2 0 21.39 -999 ? MN MN A 201 >VAL~A 91 14.33 33.15 -10.04 15.71 32.05 -11.32 15.02 32.60 -10.68 3 0 25.66 -999 ? MN MN B 203 >ASN~A 92 9.69 31.83 -10.51 10.16 30.06 -11.63 9.93 30.95 -11.07 2 0 28.99 -999 ? MN MN A 201 >LEU~A 93 10.21 35.91 -6.99 8.98 35.39 -5.31 9.60 35.65 -6.15 3 0 25.27 -999 ? MN MN A 201 >LEU~A 94 14.10 37.85 -9.94 15.34 38.44 -8.27 14.72 38.14 -9.10 3 0 23.99 -999 ? MN MN B 203 >ARG~A 95 13.11 34.16 -15.34 14.89 31.75 -15.96 14.00 32.96 -15.65 2 0 29.11 -999 ? MN MN B 203 >SER~A 96 7.96 37.96 -12.82 6.92 35.82 -12.33 7.44 36.89 -12.57 2 0 31.71 -999 ? MN MN A 201 >ALA~A 97 9.07 41.27 -11.30 9.94 41.39 -10.06 9.50 41.33 -10.68 2 0 28.56 -999 ? MN MN B 203 >GLY.A 98 10.55 42.38 -14.61 11.03 41.94 -14.18 10.79 42.16 -14.39 1 0 30.41 -999 ? MN MN B 203 >PHE.A 99 15.09 41.79 -11.98 15.36 43.79 -10.02 15.23 42.79 -11.00 3 0 24.57 -999 ? MN MN B 203 >GLU.A 100 16.21 41.03 -20.22 16.85 42.56 -21.56 16.53 41.79 -20.89 2 0 30.67 -999 ? MN MN B 203 >HIS.A 101 19.46 39.25 -19.01 19.26 40.07 -20.93 19.36 39.66 -19.97 3 0 -27.83 -999 ? MN MN B 203s >VAL^A 102 18.07 35.99 -13.95 16.67 36.57 -12.38 17.37 36.28 -13.16 3 0 24.43 -999 ? MN MN B 203 >SER^A 103 19.82 32.64 -13.83 22.00 33.42 -14.49 20.91 33.03 -14.16 2 0 22.94 -999 ? MN MN B 203 >GLU^A 104 17.92 29.14 -11.51 16.89 27.85 -12.83 17.41 28.49 -12.17 2 0 27.28 -999 ? MN MN A 201 >LEU.A 105 24.51 29.59 -8.81 25.95 31.14 -9.30 25.23 30.37 -9.05 3 0 18.55 -999 ? MN MN B 203 >LYS.A 106 22.99 25.06 -9.81 21.72 23.93 -14.99 22.35 24.50 -12.40 2 0 27.82 -999 ? MN MN B 203 >GLY~A 107 24.09 23.28 -6.65 23.86 24.07 -6.64 23.98 23.67 -6.65 1 0 21.02 -999 ? MN MN A 201 >GLY~A 108 24.31 26.58 -4.79 24.90 26.12 -5.02 24.61 26.35 -4.91 1 0 18.18 -999 ? MN MN A 201 >LEU~A 109 26.79 27.63 -0.83 28.11 28.64 0.56 27.45 28.14 -0.14 3 0 13.22 -999 ? MN MN B 205 >ALA~A 110 28.15 23.55 -2.19 27.23 22.38 -1.87 27.69 22.97 -2.03 2 0 16.33 -999 ? MN MN B 205 >ALA~A 111 28.62 23.44 -5.95 27.51 23.63 -6.98 28.07 23.53 -6.47 2 0 19.47 -999 ? MN MN B 205 >TRP~A 112 31.64 29.67 -4.19 31.55 31.65 -7.59 31.60 30.66 -5.89 3 0 13.56 -999 ? MN MN B 203 >LYS~A 113 32.90 25.41 -2.98 31.41 26.43 3.10 32.15 25.92 0.06 2 0 8.73 -999 ? MN MN B 205 >ALA~A 114 33.28 22.21 -5.01 32.12 21.40 -5.58 32.70 21.81 -5.29 2 0 17.41 -999 ? MN MN B 205 >ILE~A 115 34.28 24.89 -8.95 33.13 25.50 -9.58 33.70 25.20 -9.27 3 0 18.95 -999 ? MN MN B 205 >GLY.A 116 37.14 26.06 -5.29 36.49 26.39 -5.63 36.81 26.22 -5.46 1 0 14.58 -999 ? MN MN B 205 >GLY.A 117 35.21 29.31 -5.36 35.47 28.95 -4.67 35.34 29.13 -5.01 1 0 13.72 -999 ? MN MN B 203 >PRO.A 118 35.78 33.52 -4.62 35.75 31.68 -3.39 35.77 32.60 -4.00 3 0 10.30 -999 ? MN MN B 203 >THR^A 119 33.53 32.52 0.21 33.40 30.41 0.70 33.46 31.47 0.46 2 0 8.87 -999 ? MN MN B 205 >GLU^A 120 33.72 37.20 1.83 33.00 39.08 1.20 33.36 38.14 1.51 2 0 -3.19 -999 ? MN MN B 203s >LEU^A 121 32.41 33.65 7.58 33.00 31.58 7.34 32.71 32.62 7.46 3 0 5.27 -999 ? MN MN B 205 >GLU.A 122 28.50 38.06 6.62 29.74 39.50 5.70 29.12 38.78 6.16 2 0 6.52 -999 ? MN MN B 203 >HIS.A 123 31.20 40.33 13.98 31.24 40.92 15.99 31.22 40.62 14.98 3 0 -4.16 -999 ? MN MN A 204s >HIS^A 124 26.87 35.52 13.08 27.34 33.56 12.49 27.10 34.54 12.78 3 0 -3.42 -999 ? MN MN A 201s >HIS^A 125 26.61 38.01 19.06 25.57 39.82 19.29 26.09 38.92 19.18 3 0 3.69 -999 ? MN MN A 202s >HIS^A 126 25.14 31.62 16.98 24.56 31.50 14.97 24.85 31.56 15.97 3 0 -3.46 -999 ? MN MN A 201s >HIS.A 127 21.96 35.43 21.81 21.96 37.35 20.95 21.96 36.39 21.38 3 0 -3.78 -999 ? MN MN A 202s >ALA.B 35 36.89 41.43 36.83 36.57 41.29 38.32 36.73 41.36 37.57 2 0 21.68 -999 ? MN MN A 202 >PHE^B 36 36.53 36.51 34.73 34.30 35.26 33.61 35.42 35.89 34.17 3 0 18.20 -999 ? MN MN A 202 >THR^B 37 39.80 38.18 31.40 41.13 39.76 30.74 40.46 38.97 31.07 2 0 18.29 -999 ? MN MN A 204 >ILE^B 38 38.21 34.72 28.51 37.19 33.62 28.69 37.70 34.17 28.60 3 0 16.16 -999 ? MN MN A 204 >LEU^B 39 43.86 34.57 27.04 44.86 36.23 27.95 44.36 35.40 27.50 3 0 19.76 -999 ? MN MN A 204 >ASP^B 40 40.87 32.93 22.24 40.45 31.27 20.99 40.66 32.10 21.61 2 0 12.75 -999 ? MN MN B 205 >VAL.B 41 45.26 31.01 22.73 46.76 30.14 24.10 46.01 30.57 23.41 3 0 17.18 -999 ? MN MN B 205 >ARG.B 42 41.00 27.31 20.02 38.31 28.51 19.17 39.65 27.91 19.59 2 0 10.57 -999 ? MN MN B 205 >ASP~B 43 45.06 29.20 14.74 46.69 29.31 13.44 45.88 29.26 14.09 2 0 10.73 -999 ? MN MN B 205 >ARG~B 44 42.77 36.35 14.95 42.13 39.29 15.56 42.45 37.82 15.25 2 0 12.62 -999 ? MN MN B 205 >SER~B 45 42.02 31.31 11.93 43.99 30.72 10.63 43.01 31.01 11.28 2 0 7.23 -999 ? MN MN B 205 >THR~B 46 40.34 29.19 14.59 41.06 27.37 15.50 40.70 28.28 15.05 2 0 8.24 -999 ? MN MN B 205 >TYR~B 47 39.88 34.56 17.77 38.83 36.84 19.05 39.36 35.70 18.41 3 0 11.46 -999 ? MN MN B 205 >ASN~B 48 38.30 33.95 12.27 39.57 35.65 12.44 38.93 34.80 12.36 2 0 7.24 -999 ? MN MN B 205 >ASP~B 49 36.07 29.05 13.03 37.03 28.86 11.15 36.55 28.95 12.09 2 0 -2.61 -999 ? MN MN B 205s >GLY.B 50 34.06 31.13 16.71 34.89 31.12 16.77 34.47 31.12 16.74 1 0 8.57 -999 ? MN MN B 205 >HIS^B 51 36.12 34.52 19.48 35.52 36.47 19.01 35.82 35.49 19.24 3 0 9.83 -999 ? MN MN A 204 >ILE^B 52 34.65 32.73 24.92 34.63 32.08 26.23 34.64 32.41 25.57 3 0 13.67 -999 ? MN MN A 204 >MET?B 53 32.18 36.36 23.48 28.22 37.99 23.94 30.20 37.17 23.71 2 0 5.99 -999 ? MN MN A 202 >GLY.B 54 34.62 38.87 24.93 34.95 38.24 24.58 34.78 38.55 24.76 1 0 9.92 -999 ? MN MN A 204 >ALA.B 55 37.78 36.76 24.83 37.86 35.26 24.50 37.82 36.01 24.67 2 0 13.31 -999 ? MN MN A 204 >MET?B 56 41.05 38.37 23.75 42.59 41.04 26.64 41.82 39.70 25.19 2 0 16.78 -999 ? MN MN A 204 >ALA.B 57 42.78 36.81 20.76 42.52 37.16 19.30 42.65 36.98 20.03 2 0 13.89 -999 ? MN MN B 205 >MET?B 58 46.29 35.95 21.85 47.02 38.23 25.40 46.66 37.09 23.63 2 0 20.46 -999 ? MN MN A 204 >PRO~B 59 46.97 34.41 17.90 47.50 33.79 19.96 47.24 34.10 18.93 3 0 14.98 -999 ? MN MN B 205 >ILE~B 60 50.57 29.56 21.42 51.53 29.18 22.46 51.05 29.37 21.94 3 0 19.23 -999 ? MN MN B 205 >GLU~B 61 52.24 32.96 17.22 52.61 33.10 15.14 52.43 33.03 16.18 2 0 17.11 -999 ? MN MN B 205 >ASP~B 62 51.63 36.97 19.69 52.22 36.90 17.67 51.93 36.94 18.68 2 0 18.91 -999 ? MN MN B 205 >LEU~B 63 50.67 33.86 24.50 49.32 33.40 26.13 49.99 33.63 25.31 3 0 21.33 -999 ? MN MN B 205 >VAL~B 64 53.72 36.26 26.32 55.42 35.25 27.25 54.57 35.76 26.79 3 0 25.79 -999 ? MN MN B 205 >ASP~B 65 55.35 39.69 23.21 57.36 39.04 23.18 56.36 39.37 23.20 2 0 26.52 -999 ? MN MN B 205 >ARG~B 66 48.99 39.57 21.00 48.01 38.98 18.16 48.50 39.27 19.58 2 0 17.02 -999 ? MN MN B 205 >ALA~B 67 49.83 39.70 27.66 49.72 38.30 28.27 49.78 39.00 27.97 2 0 24.04 -999 ? MN MN A 204 >SER~B 68 53.04 41.19 29.13 54.96 39.74 29.61 54.00 40.46 29.37 2 0 29.17 -999 ? MN MN B 205 >SER.B 69 52.10 44.51 27.56 53.85 44.03 25.93 52.97 44.27 26.75 2 0 26.86 -999 ? MN MN A 204 >SER.B 70 48.44 44.66 28.24 48.00 42.57 27.21 48.22 43.62 27.72 2 0 21.80 -999 ? MN MN A 204 >LEU.B 71 46.99 41.66 31.35 45.47 40.80 30.11 46.23 41.23 30.73 3 0 22.07 -999 ? MN MN A 204 >GLU.B 72 47.52 44.07 36.78 45.76 44.65 35.79 46.64 44.36 36.29 2 0 25.22 -999 ? MN MN A 204 >LYS.B 73 50.61 40.41 36.46 56.14 39.88 33.94 53.37 40.15 35.20 2 0 32.19 -999 ? MN MN A 204 >SER.B 74 47.87 40.27 39.11 46.83 42.34 39.83 47.35 41.30 39.47 2 0 28.77 -999 ? MN MN A 204 >ARG.B 75 42.70 41.21 34.22 43.34 44.18 34.63 43.02 42.69 34.43 2 0 22.68 -999 ? MN MN A 204 >ASP^B 76 41.20 37.08 37.53 41.17 36.49 39.55 41.19 36.79 38.54 2 0 25.79 -999 ? MN MN A 204 >ILE^B 77 44.98 35.48 33.21 45.95 35.99 32.28 45.47 35.74 32.74 3 0 23.50 -999 ? MN MN A 204 >TYR^B 78 39.89 32.71 33.84 39.52 33.32 36.54 39.70 33.01 35.19 3 0 22.52 -999 ? MN MN A 204 >VAL^B 79 43.12 30.58 29.16 45.25 30.67 28.78 44.19 30.62 28.97 3 0 21.44 -999 ? MN MN B 205 >TYR^B 80 39.51 29.29 25.43 38.26 30.93 23.54 38.89 30.11 24.49 3 0 15.83 -999 ? MN MN B 205 >GLY.B 81 43.36 26.80 23.59 42.70 26.31 23.91 43.03 26.55 23.75 1 0 16.41 -999 ? MN MN B 205 >ALA.B 82 42.66 23.95 21.21 43.05 23.96 19.75 42.86 23.95 20.48 2 0 13.87 -999 ? MN MN B 205 >GLY~B 83 42.95 21.07 23.66 43.16 21.80 23.95 43.06 21.44 23.80 1 0 18.31 -999 ? MN MN B 205 >ASP~B 84 44.49 19.09 27.78 45.40 19.20 29.67 44.94 19.14 28.72 2 0 24.93 -999 ? MN MN B 205 >GLU~B 85 50.14 19.95 24.00 51.12 18.54 22.77 50.63 19.24 23.38 2 0 22.89 -999 ? MN MN B 205 >GLN~B 86 47.55 25.66 22.31 46.41 26.29 20.62 46.98 25.98 21.46 2 0 15.53 -999 ? MN MN B 205 >THR~B 87 46.04 25.26 26.96 43.96 25.19 27.53 45.00 25.23 27.24 2 0 20.55 -999 ? MN MN B 205 >SER~B 88 48.54 24.00 29.52 47.67 21.88 30.31 48.11 22.94 29.91 2 0 25.33 -999 ? MN MN B 205 >GLN~B 89 53.09 25.17 25.41 53.34 24.66 23.35 53.21 24.91 24.38 2 0 22.49 -999 ? MN MN B 205 >ALA~B 90 50.08 28.67 27.55 48.77 29.05 26.88 49.42 28.86 27.22 2 0 21.59 -999 ? MN MN B 205 >VAL~B 91 49.31 28.68 31.27 47.74 27.82 32.53 48.52 28.25 31.90 3 0 25.87 -999 ? MN MN B 205 >ASN~B 92 53.51 26.32 31.48 52.55 24.68 32.47 53.03 25.50 31.98 2 0 28.80 -999 ? MN MN B 205 >LEU~B 93 53.80 30.66 28.17 54.71 29.51 26.59 54.26 30.09 27.38 3 0 25.35 -999 ? MN MN B 205 >LEU~B 94 50.88 33.27 31.48 49.75 34.22 29.90 50.32 33.74 30.69 3 0 25.90 -999 ? MN MN B 205 >ARG~B 95 51.21 28.93 36.42 48.86 27.07 37.06 50.03 28.00 36.74 2 0 30.79 -999 ? MN MN B 205 >SER~B 96 57.04 31.38 33.68 58.92 30.35 32.54 57.98 30.86 33.11 2 0 32.31 -999 ? MN MN B 205 >ALA~B 97 56.66 35.02 32.63 55.79 35.43 31.44 56.23 35.23 32.03 2 0 29.92 -999 ? MN MN B 205 >GLY.B 98 55.66 36.00 36.14 55.10 35.85 35.66 55.38 35.93 35.90 1 0 33.40 -999 ? MN MN A 204 >PHE.B 99 51.01 37.01 33.67 51.02 39.11 31.81 51.02 38.06 32.74 3 0 27.40 -999 ? MN MN A 204 >GLU.B 100 51.44 37.57 40.59 51.05 39.26 41.79 51.25 38.42 41.19 2 0 33.12 -999 ? MN MN A 204 >HIS.B 101 46.22 35.51 40.66 46.91 36.38 42.43 46.56 35.94 41.54 3 0 30.48 -999 ? MN MN A 204 >VAL^B 102 46.69 32.12 35.43 48.17 32.33 33.85 47.43 32.22 34.64 3 0 27.17 -999 ? MN MN A 204 >SER^B 103 43.93 29.49 35.27 42.94 30.30 37.36 43.44 29.89 36.32 2 0 26.95 -999 ? MN MN A 204 >GLU^B 104 42.67 24.77 32.87 43.82 23.04 32.47 43.25 23.90 32.67 2 0 25.60 -999 ? MN MN B 205 >LEU.B 105 38.39 27.82 30.02 36.74 29.06 30.60 37.56 28.44 30.31 3 0 20.44 -999 ? MN MN A 204 >LYS.B 106 38.59 23.16 31.21 41.60 22.25 35.53 40.09 22.70 33.37 2 0 28.22 -999 ? MN MN B 205 >GLY~B 107 37.20 21.88 27.93 37.60 22.60 27.93 37.40 22.24 27.93 1 0 20.79 -999 ? MN MN B 205 >GLY~B 108 37.76 25.14 26.08 37.08 24.83 26.30 37.42 24.98 26.19 1 0 17.98 -999 ? MN MN B 205 >LEU~B 109 35.52 26.52 22.03 34.28 27.76 20.76 34.90 27.14 21.40 3 0 13.11 -999 ? MN MN B 205 >ALA~B 110 33.17 23.10 23.50 33.72 21.72 23.14 33.44 22.41 23.32 2 0 16.22 -999 ? MN MN A 201 >ALA~B 111 32.69 23.09 27.27 33.79 22.95 28.32 33.24 23.02 27.79 2 0 19.42 -999 ? MN MN A 201 >TRP~B 112 31.37 29.93 25.70 31.98 31.80 29.12 31.68 30.87 27.41 3 0 13.84 -999 ? MN MN A 202 >LYS~B 113 29.05 26.17 24.49 30.53 25.52 18.68 29.79 25.84 21.59 2 0 9.56 -999 ? MN MN A 201 >ALA~B 114 27.90 23.12 26.46 28.84 22.01 26.98 28.37 22.56 26.72 2 0 17.32 -999 ? MN MN A 201 >ILE~B 115 27.61 25.70 30.53 28.87 25.85 31.19 28.24 25.77 30.86 3 0 17.83 -999 ? MN MN A 202 >GLY.B 116 25.11 27.85 26.99 25.85 27.95 27.21 25.48 27.90 27.10 1 0 13.51 -999 ? MN MN A 202 >GLY.B 117 27.96 30.35 26.98 27.52 30.08 26.35 27.74 30.22 26.67 1 0 12.12 -999 ? MN MN A 202 >PRO.B 118 28.48 34.59 26.13 27.96 32.76 24.97 28.22 33.68 25.55 3 0 9.08 -999 ? MN MN A 202 >THR^B 119 30.20 33.06 21.32 29.92 30.97 20.94 30.06 32.02 21.13 2 0 9.19 -999 ? MN MN A 201 >GLU^B 120 30.85 37.75 19.21 31.90 39.50 19.77 31.38 38.63 19.49 2 0 4.63 -999 ? MN MN A 204 >LEU^B 121 31.38 33.69 13.92 30.49 31.75 14.23 30.93 32.72 14.07 3 0 5.40 -999 ? MN MN A 201 >GLU.B 122 36.09 37.14 14.86 35.41 38.76 16.04 35.75 37.95 15.45 2 0 7.85 -999 ? MN MN A 204 >HIS.B 123 34.34 39.90 7.41 34.30 40.07 5.32 34.32 39.99 6.36 3 0 -3.85 -999 ? MN MN B 203s >HIS^B 124 37.06 34.07 8.40 36.10 32.34 9.09 36.58 33.21 8.75 3 0 -3.30 -999 ? MN MN B 205s >HIS^B 125 37.87 36.87 2.66 37.49 38.93 2.52 37.68 37.90 2.59 3 0 -3.34 -999 ? MN MN B 203s >HIS^B 126 37.55 29.87 4.48 38.34 29.38 6.37 37.94 29.62 5.43 3 0 -3.47 -999 ? MN MN B 205s >HIS.B 127 40.46 31.09 -1.13 41.21 32.89 -0.35 40.84 31.99 -0.74 3 0 10.44 -999 ? MN MN B 205 >ALA.C 35 60.08 47.57 4.93 60.56 46.20 4.47 60.32 46.89 4.70 2 0 25.81 -999 ? MN MN B 203 >PHE.C 36 59.11 48.66 10.02 60.66 50.63 11.27 59.88 49.64 10.64 3 0 27.28 -999 ? MN MN B 203 >THR^C 37 55.08 50.60 8.17 53.64 51.00 6.60 54.36 50.80 7.38 2 0 21.39 -999 ? MN MN B 203 >ILE^C 38 55.47 53.76 11.69 56.49 53.95 12.74 55.98 53.86 12.21 3 0 26.31 -999 ? MN MN B 203 >LEU^C 39 49.69 53.42 11.48 49.49 52.19 9.72 49.59 52.81 10.60 3 0 20.38 -999 ? MN MN B 203 >ASP^C 40 50.94 58.67 13.68 50.78 60.01 15.29 50.86 59.34 14.49 2 0 27.88 -999 ? MN MN B 203 >VAL.C 41 46.53 57.14 14.98 46.31 55.10 15.67 46.42 56.12 15.32 3 0 22.93 -999 ? MN MN B 203 >ARG.C 42 49.67 60.75 19.14 52.08 62.36 18.12 50.88 61.56 18.63 2 0 31.45 -999 ? MN MN A 204 >ASP~C 43 43.99 64.55 16.58 42.25 63.97 17.61 43.12 64.26 17.10 2 0 26.23 -999 ? MN MN A 204 >ARG~C 44 47.03 65.81 10.04 47.24 65.01 7.11 47.13 65.41 8.58 2 0 27.62 -999 ? MN MN B 203 >SER~C 45 46.89 68.20 14.32 45.15 69.87 14.16 46.02 69.04 14.24 2 0 32.98 -999 ? MN MN A 204 >THR~C 46 48.79 66.22 16.95 48.12 65.14 18.67 48.46 65.68 17.81 2 0 30.66 -999 ? MN MN A 204 >TYR~C 47 50.78 63.13 11.89 52.31 62.24 9.71 51.55 62.68 10.80 3 0 28.64 -999 ? MN MN B 203 >ASN~C 48 50.42 68.78 12.07 49.35 68.19 10.32 49.88 68.48 11.19 2 0 31.98 -999 ? MN MN B 203 >ASP~C 49 52.19 68.99 17.22 50.82 70.59 17.22 51.51 69.79 17.22 2 0 36.58 -999 ? MN MN A 204 >GLY.C 50 55.40 65.96 15.69 54.63 65.66 15.59 55.01 65.81 15.64 1 0 34.91 -999 ? MN MN B 203 >HIS^C 51 54.92 62.73 12.27 55.36 63.81 10.52 55.14 63.27 11.40 3 0 31.39 -999 ? MN MN B 203 >ILE^C 52 57.56 57.90 14.51 57.87 56.61 15.15 57.71 57.26 14.83 3 0 30.42 -999 ? MN MN B 203 >MET?C 53 59.87 59.99 11.02 63.78 60.92 9.45 61.83 60.46 10.24 2 0 35.61 -999 ? MN MN B 203 >GLY.C 54 58.11 58.33 8.11 57.70 58.50 8.77 57.90 58.41 8.44 1 0 29.37 -999 ? MN MN B 203 >ALA.C 55 54.94 57.45 10.02 54.67 57.69 11.50 54.80 57.57 10.76 2 0 27.28 -999 ? MN MN B 203 >MET?C 56 51.64 57.82 8.18 51.39 54.75 5.24 51.52 56.29 6.71 2 0 21.58 -999 ? MN MN B 203 >ALA.C 57 48.87 59.92 9.69 48.72 61.43 9.47 48.80 60.68 9.58 2 0 25.75 -999 ? MN MN B 203 >MET?C 58 45.80 57.73 10.13 46.41 54.22 7.68 46.11 55.98 8.90 2 0 18.31 -999 ? MN MN B 203 >PRO~C 59 43.85 61.27 11.82 43.99 59.10 12.29 43.92 60.18 12.06 3 0 23.45 -999 ? MN MN B 203 >ILE~C 60 41.81 55.99 16.09 41.19 55.50 17.31 41.50 55.75 16.70 3 0 19.26 -999 ? MN MN A 204 >GLU~C 61 36.24 58.98 13.73 35.44 60.88 13.29 35.84 59.93 13.51 2 0 20.92 -999 ? MN MN A 204 >ASP~C 62 39.44 58.01 8.95 38.18 59.67 9.27 38.81 58.84 9.11 2 0 20.53 -999 ? MN MN B 203 >LEU~C 63 42.26 53.65 11.85 44.05 52.55 12.36 43.15 53.10 12.10 3 0 17.56 -999 ? MN MN B 203 >VAL~C 64 40.08 51.09 9.09 38.76 49.57 9.93 39.42 50.33 9.51 3 0 12.66 -999 ? MN MN B 203 >ASP~C 65 37.77 53.88 5.84 35.77 53.20 5.88 36.77 53.54 5.86 2 0 13.18 -999 ? MN MN B 203 >ARG~C 66 43.44 57.28 4.50 46.28 57.78 3.41 44.86 57.53 3.96 2 0 20.47 -999 ? MN MN B 203 >ALA~C 67 44.20 51.44 5.94 44.38 50.78 7.30 44.29 51.11 6.62 2 0 14.43 -999 ? MN MN B 203 >SER~C 68 42.03 48.94 4.04 40.33 48.31 5.67 41.18 48.63 4.85 2 0 9.74 -999 ? MN MN B 203 >SER~C 69 42.28 51.18 0.98 40.14 52.26 1.32 41.21 51.72 1.15 2 0 12.82 -999 ? MN MN B 203 >SER~C 70 46.04 51.74 0.93 47.15 53.18 2.55 46.60 52.46 1.74 2 0 17.31 -999 ? MN MN B 203 >LEU~C 71 48.05 49.16 4.30 49.45 50.54 5.21 48.75 49.85 4.76 3 0 16.42 -999 ? MN MN B 203 >GLU.C 72 50.08 44.43 1.30 51.12 46.26 1.15 50.60 45.34 1.23 2 0 16.78 -999 ? MN MN B 203 >LYS.C 73 46.52 43.06 4.70 41.09 43.54 4.43 43.81 43.30 4.56 2 0 6.66 -999 ? MN MN B 203 >SER.C 74 49.96 41.38 4.77 50.87 41.22 2.52 50.42 41.30 3.65 2 0 15.43 -999 ? MN MN B 203 >ARG.C 75 53.50 47.25 4.68 52.64 49.04 2.33 53.07 48.14 3.51 2 0 19.22 -999 ? MN MN B 203 >ASP^C 76 55.55 44.10 8.69 56.13 43.47 10.63 55.84 43.79 9.66 2 0 22.34 -999 ? MN MN B 203 >ILE^C 77 50.89 47.47 10.39 49.75 48.13 9.83 50.32 47.80 10.11 3 0 18.16 -999 ? MN MN B 203 >TYR^C 78 55.67 47.99 13.83 56.80 45.44 13.55 56.24 46.71 13.69 3 0 24.32 -999 ? MN MN B 203 >VAL^C 79 51.02 51.41 15.55 48.92 51.07 15.08 49.97 51.24 15.32 3 0 22.06 -999 ? MN MN B 203 >TYR^C 80 52.85 55.98 17.46 53.66 58.18 15.92 53.25 57.08 16.69 3 0 28.10 -999 ? MN MN B 203 >GLY.C 81 48.39 56.39 19.55 49.12 56.35 20.02 48.76 56.37 19.79 1 0 24.90 -999 ? MN MN A 204 >ALA.C 82 48.13 58.95 22.35 46.85 59.74 22.69 47.49 59.35 22.52 2 0 26.28 -999 ? MN MN A 204 >GLY~C 83 48.45 56.34 25.06 48.18 56.00 24.29 48.32 56.17 24.68 1 0 25.90 -999 ? MN MN A 204 >ASP~C 84 49.18 51.72 26.33 51.28 52.08 26.36 50.23 51.90 26.35 2 0 26.58 -999 ? MN MN A 204 >GLU~C 85 43.99 54.14 26.87 45.53 54.02 28.31 44.76 54.08 27.59 2 0 23.60 -999 ? MN MN A 204 >GLN~C 86 44.05 56.00 20.32 44.40 58.08 19.99 44.23 57.04 20.15 2 0 23.02 -999 ? MN MN A 204 >THR~C 87 47.16 52.09 20.52 49.31 52.07 20.74 48.23 52.08 20.63 2 0 23.55 -999 ? MN MN A 204 >SER~C 88 45.42 48.84 21.53 46.31 48.18 23.67 45.86 48.51 22.60 2 0 19.97 -999 ? MN MN A 204 >GLN~C 89 40.78 51.37 21.86 39.65 53.15 22.16 40.22 52.26 22.01 2 0 16.66 -999 ? MN MN A 204 >ALA~C 90 43.67 50.73 16.82 44.71 51.83 16.60 44.19 51.28 16.71 2 0 19.27 -999 ? MN MN A 204 >VAL~C 91 45.60 47.47 16.63 47.47 46.68 17.46 46.53 47.08 17.05 3 0 18.97 -999 ? MN MN A 204 >ASN~C 92 41.54 45.67 18.65 42.42 44.83 20.40 41.98 45.25 19.53 2 0 14.64 -999 ? MN MN A 204 >LEU~C 93 40.42 48.98 14.56 39.04 50.26 15.60 39.73 49.62 15.08 3 0 14.11 -999 ? MN MN A 204 >LEU~C 94 44.52 47.08 12.06 45.18 48.99 11.28 44.85 48.03 11.67 3 0 15.05 -999 ? MN MN B 203 >ARG~C 95 45.43 42.22 16.21 47.75 42.39 18.21 46.59 42.30 17.21 2 0 18.93 -999 ? MN MN B 205 >SER~C 96 39.34 42.67 13.14 38.52 43.15 15.38 38.93 42.91 14.26 2 0 10.54 -999 ? MN MN A 204 >ALA~C 97 39.54 44.24 9.68 39.94 45.70 9.45 39.74 44.97 9.56 2 0 9.67 -999 ? MN MN B 203 >GLY.C 98 41.75 41.42 8.41 42.14 41.96 8.79 41.94 41.69 8.60 1 0 8.55 -999 ? MN MN B 203 >PHE.C 99 45.42 45.28 8.24 44.88 47.11 6.19 45.15 46.19 7.22 3 0 12.15 -999 ? MN MN B 203 >GLU.C 100 47.04 38.34 7.57 47.59 37.92 5.58 47.32 38.13 6.57 2 0 12.71 -999 ? MN MN B 203 >HIS^C 101 52.01 40.04 9.55 52.04 38.39 8.27 52.03 39.22 8.91 3 0 17.61 -999 ? MN MN B 205 >VAL^C 102 49.88 44.43 13.42 48.02 45.50 13.05 48.95 44.96 13.24 3 0 17.70 -999 ? MN MN B 203 >SER^C 103 52.05 45.37 16.40 53.68 43.70 15.70 52.87 44.53 16.05 2 0 22.61 -999 ? MN MN B 203 >GLU^C 104 49.81 47.24 20.43 49.01 46.85 22.35 49.41 47.04 21.39 2 0 21.76 -999 ? MN MN A 204 >LEU.C 105 55.06 51.67 18.84 56.28 51.49 17.05 55.67 51.58 17.94 3 0 27.66 -999 ? MN MN B 203 >LYS.C 106 54.77 50.55 23.57 54.32 48.73 28.66 54.54 49.64 26.12 2 0 29.01 -999 ? MN MN A 204 >GLY~C 107 54.96 54.06 24.99 54.64 53.97 24.26 54.80 54.01 24.63 1 0 30.20 -999 ? MN MN A 204 >GLY~C 108 54.27 55.81 21.70 54.95 55.77 22.03 54.61 55.79 21.87 1 0 29.75 -999 ? MN MN A 204 >LEU~C 109 55.40 60.23 20.10 56.24 61.67 18.74 55.82 60.95 19.42 3 0 33.40 -999 ? MN MN B 203 >ALA~C 110 57.51 59.61 24.00 56.69 59.78 25.29 57.10 59.69 24.65 2 0 34.43 -999 ? MN MN A 204 >ALA~C 111 59.17 56.19 24.36 58.44 54.85 24.39 58.81 55.52 24.37 2 0 33.48 -999 ? MN MN A 204 >TRP~C 112 60.46 58.29 17.79 61.30 54.93 15.95 60.88 56.61 16.87 3 0 33.30 -999 ? MN MN B 203 >LYS~C 113 62.03 60.01 21.52 60.74 64.82 19.97 61.38 62.41 20.74 2 0 39.14 -999 ? MN MN B 203 >ALA~C 114 63.51 58.69 24.74 62.73 58.00 25.89 63.12 58.34 25.31 2 0 38.89 -999 ? MN MN A 204 >ILE~C 115 65.08 54.75 22.32 64.16 53.77 21.88 64.62 54.26 22.10 3 0 37.65 -999 ? MN MN B 203 >GLY.C 116 66.61 58.85 20.37 66.02 58.39 20.16 66.31 58.62 20.27 1 0 40.27 -999 ? MN MN B 203 >GLY.C 117 64.46 57.81 17.44 64.58 58.56 17.74 64.52 58.19 17.59 1 0 36.88 -999 ? MN MN B 203 >PRO.C 118 64.27 58.42 13.20 64.15 59.75 14.97 64.21 59.09 14.08 3 0 36.11 -999 ? MN MN B 203 >THR^C 119 60.91 62.55 14.57 60.85 63.00 16.68 60.88 62.77 15.63 2 0 36.74 -999 ? MN MN B 203 >GLU^C 120 60.75 64.86 10.24 60.73 63.72 8.48 60.74 64.29 9.36 2 0 34.85 -999 ? MN MN B 203