REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 16-JUL-09 3IBM COMPND CUPIN 2, CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HALORHODOSPIRA HALOPHILA SL1; SOURCE 3 ORGANISM_COMMON: ECTOTHIORHODOSPIRA HALOPHILA (STRAIN DSM 244 / SOURCE 4 SL1); SOURCE 5 ORGANISM_TAXID: 349124; SOURCE 6 GENE: HHAL_0468; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR Y.PATSKOVSKY,R.TORO,J.FREEMAN,S.MILLER,J.M.SAUDER,S.K.BURLEY, AUTHOR 2 S.C.ALMO,NEW YORK SGX RESEARCH CENTER FOR STRUCTURAL GENOMICS AUTHOR 3 (NYSGXRC) HET ZN A 200 1 HET K A 201 1 HET ZN B 200 1 HET K B 201 1 HET GOL B 166 6 SITE 1 AC1 6 GLU A 70 HIS A 72 HIS A 76 HIS A 110 SITE 1 AC2 5 GLU A 14 THR A 97 PRO A 98 LEU A 99 SITE 1 AC3 6 GLU B 70 HIS B 72 HIS B 76 HIS B 110 SITE 1 AC4 5 GLU B 14 THR B 97 PRO B 98 ASP B 100 SITE 1 AC5 3 ARG B 57 HIS B 74 ARG B 131 >HIS.A 6 31.40 3.14 24.41 32.14 1.27 23.81 31.77 2.21 24.11 3 0 16.96 -999 ? ZN ZN A 200 >GLU.A 7 28.69 9.09 21.94 28.56 11.20 21.71 28.63 10.15 21.83 2 0 15.67 -999 ? ZN ZN A 200 >ALA.A 8 31.62 5.95 18.05 30.88 5.25 16.92 31.25 5.60 17.48 2 0 16.53 -999 ? ZN ZN A 200 >SER.A 9 34.46 7.92 16.48 36.48 7.86 17.83 35.47 7.89 17.15 2 0 10.54 -999 ? ZN ZN A 200 >ARG^A 10 30.24 8.65 12.24 27.81 10.43 11.57 29.03 9.54 11.91 2 0 16.20 -999 ? K K A 201 >VAL^A 11 35.49 10.08 9.89 37.39 9.27 9.11 36.44 9.67 9.50 3 0 10.56 -999 ? K K A 201 >LEU^A 12 32.73 13.61 8.18 31.08 13.35 9.59 31.91 13.48 8.89 3 0 10.79 -999 ? K K A 201 >ARG.A 13 37.63 9.67 3.37 38.49 7.51 5.39 38.06 8.59 4.38 2 0 9.07 -999 ? K K A 201 >GLU^A 14 34.99 18.48 2.10 36.45 19.04 0.65 35.72 18.76 1.37 2 0 -4.45 -999 ? K K A 201s >ARG^A 15 34.17 14.45 -4.87 36.70 12.76 -5.36 35.43 13.61 -5.11 2 0 7.39 -999 ? K K A 201 >ASP.A 16 33.13 19.65 -4.38 34.45 19.19 -5.97 33.79 19.42 -5.17 2 0 9.23 -999 ? K K A 201 >TYR.A 17 33.72 23.44 -0.21 36.13 24.75 -0.73 34.93 24.10 -0.47 3 0 9.69 -999 ? K K A 201 >ARG^A 18 27.92 18.11 -2.13 28.30 19.58 -4.80 28.11 18.84 -3.46 2 0 12.96 -999 ? K K A 201 >TRP^A 19 33.60 17.07 6.07 33.21 20.75 4.74 33.40 18.91 5.40 3 0 7.92 -999 ? K K A 201 >GLU.A 20 32.08 11.07 3.67 32.63 9.24 4.58 32.35 10.15 4.12 2 0 9.64 -999 ? K K A 201 >GLY.A 21 27.55 11.36 6.57 27.40 12.06 6.17 27.47 11.71 6.37 1 0 13.42 -999 ? K K A 201 >THR.A 22 25.84 14.77 6.70 27.48 16.18 7.13 26.66 15.47 6.91 2 0 13.10 -999 ? K K A 201 >GLU.A 23 21.49 14.34 4.56 22.32 13.45 2.82 21.90 13.90 3.69 2 0 16.98 -999 ? K K A 201 >GLU.A 24 24.75 19.88 1.30 25.07 20.06 -0.78 24.91 19.97 0.26 2 0 14.87 -999 ? K K A 201 >GLU.A 25 19.58 19.63 6.36 19.99 18.97 8.33 19.78 19.30 7.34 2 0 11.46 -999 ? O3 GOL B 166 >SER.A 35 58.55 14.32 16.04 57.76 12.62 17.61 58.15 13.47 16.83 2 0 14.55 -999 ? ZN ZN A 200 >GLY.A 36 55.60 16.22 17.56 55.97 16.52 16.94 55.78 16.37 17.25 1 0 12.72 -999 ? ZN ZN A 200 >ALA^A 37 53.36 19.10 16.49 51.87 18.85 16.59 52.62 18.97 16.54 2 0 10.91 -999 ? ZN ZN A 200 >ARG^A 38 56.56 24.90 16.01 57.46 26.72 13.69 57.01 25.81 14.85 2 0 18.26 -999 ? K K B 201 >ARG^A 39 48.64 24.01 21.12 49.37 24.62 24.04 49.00 24.31 22.58 2 0 12.21 -999 ? ZN ZN A 200 >GLN^A 40 50.29 28.66 15.10 50.04 29.34 13.08 50.16 29.00 14.09 2 0 11.97 -999 ? K K B 201 >THR^A 41 46.13 28.55 19.55 45.76 28.08 21.62 45.94 28.31 20.58 2 0 14.39 -999 ? ZN ZN A 200 >LEU^A 42 43.01 29.99 16.23 44.01 29.19 14.48 43.51 29.59 15.35 3 0 12.21 -999 ? K K B 201 >VAL^A 43 40.93 31.08 20.04 38.94 31.85 19.37 39.94 31.47 19.70 3 0 15.42 -999 ? ZN ZN B 200 >GLY.A 44 41.68 30.01 23.59 41.66 30.81 23.61 41.67 30.41 23.60 1 0 16.43 -999 ? ZN ZN A 200 >ARG.A 45 40.04 28.15 29.33 40.51 27.22 32.21 40.28 27.69 30.77 2 0 17.10 -999 ? ZN ZN A 200 >PRO.A 46 46.32 29.62 26.67 45.10 31.41 27.24 45.71 30.51 26.96 3 0 17.45 -999 ? ZN ZN A 200 >ALA.A 47 44.98 34.77 25.05 44.83 34.67 23.54 44.90 34.72 24.30 2 0 19.44 -999 ? K K B 201 >GLY.A 48 41.90 35.57 27.17 41.74 35.10 26.56 41.82 35.34 26.86 1 0 20.21 -999 ? ZN ZN B 200 >GLN.A 49 39.25 34.66 22.86 41.30 34.96 22.37 40.28 34.81 22.62 2 0 17.33 -999 ? ZN ZN B 200 >GLU.A 50 38.89 33.74 30.15 40.27 32.30 30.83 39.58 33.02 30.49 2 0 20.75 -999 ? ZN ZN A 200 >ALA.A 51 33.85 32.74 27.23 33.27 33.95 26.48 33.56 33.35 26.85 2 0 13.42 -999 ? ZN ZN B 200 >PRO.A 52 35.14 30.87 23.40 33.83 30.33 25.16 34.48 30.60 24.28 3 0 12.84 -999 ? O2 GOL B 166 >ALA.A 53 33.09 26.15 26.15 31.76 25.40 26.11 32.42 25.78 26.13 2 0 12.76 -999 ? O2 GOL B 166 >PHE^A 54 34.56 25.73 21.52 33.60 27.78 19.90 34.08 26.75 20.71 3 0 11.12 -999 ? O2 GOL B 166 >GLU^A 55 40.40 26.54 24.73 42.08 26.28 25.97 41.24 26.41 25.35 2 0 13.17 -999 ? ZN ZN A 200 >THR^A 56 40.37 26.15 18.78 38.83 26.84 17.42 39.60 26.50 18.10 2 0 14.82 -999 ? ZN ZN A 200 >ARG^A 57 43.82 24.75 21.08 43.90 21.74 21.70 43.86 23.24 21.39 2 0 7.96 -999 ? ZN ZN A 200 >TYR^A 58 47.04 25.33 12.37 48.53 24.55 10.11 47.78 24.94 11.24 3 0 12.43 -999 ? K K B 201 >PHE^A 59 47.93 20.78 16.82 47.37 21.00 19.55 47.65 20.89 18.19 3 0 8.92 -999 ? ZN ZN A 200 >GLU^A 60 52.43 22.38 10.06 52.96 24.15 9.05 52.70 23.27 9.55 2 0 14.51 -999 ? K K B 201 >VAL^A 61 53.27 18.17 11.91 52.47 16.39 12.90 52.87 17.28 12.40 3 0 13.67 -999 ? ZN ZN A 200 >GLU.A 62 58.28 19.42 10.59 60.36 19.71 10.43 59.32 19.57 10.51 2 0 21.01 -999 ? ZN ZN A 200 >PRO.A 63 56.81 16.78 5.54 56.48 15.71 7.48 56.64 16.25 6.51 3 0 18.39 -999 ? K K A 201 >GLY.A 64 57.10 11.71 8.81 56.69 12.31 9.18 56.90 12.01 9.00 1 0 18.86 -999 ? ZN ZN A 200 >GLY.A 65 56.04 13.15 12.17 55.52 12.72 11.70 55.78 12.93 11.94 1 0 15.69 -999 ? ZN ZN A 200 >TYR.A 66 54.77 10.13 15.56 57.14 9.41 16.87 55.95 9.77 16.21 3 0 13.97 -999 ? ZN ZN A 200 >THR.A 67 51.32 13.24 17.58 49.32 13.65 16.86 50.32 13.44 17.22 2 0 7.54 -999 ? ZN ZN A 200 >THR.A 68 51.44 11.37 20.91 52.31 11.88 22.84 51.87 11.62 21.87 2 0 8.55 -999 ? ZN ZN A 200 >LEU.A 69 49.98 6.74 20.63 48.94 4.84 20.35 49.46 5.79 20.49 3 0 9.85 -999 ? ZN ZN A 200 >GLU.A 70 46.61 11.11 23.21 46.94 13.16 23.58 46.78 12.13 23.40 2 0 -3.30 -999 ? ZN ZN A 200s >ARG.A 71 42.37 5.11 26.77 42.46 2.52 28.48 42.42 3.81 27.63 2 0 13.00 -999 ? ZN ZN A 200 >HIS.A 72 42.06 12.72 25.83 42.10 13.46 23.87 42.08 13.09 24.85 3 0 -3.35 -999 ? ZN ZN A 200s >GLU.A 73 35.63 11.65 29.88 34.90 12.65 31.62 35.26 12.15 30.75 2 0 13.15 -999 ? ZN ZN A 200 >HIS.A 74 39.62 16.10 26.25 41.70 16.13 25.95 40.66 16.12 26.10 3 0 5.63 -999 ? ZN ZN A 200 >THR.A 75 36.72 14.62 22.54 34.56 14.82 22.47 35.64 14.72 22.50 2 0 9.50 -999 ? ZN ZN A 200 >HIS^A 76 40.90 15.44 19.91 42.51 15.62 21.24 41.71 15.53 20.57 3 0 -3.31 -999 ? ZN ZN A 200s >VAL^A 77 37.01 17.49 16.37 34.99 18.18 15.87 36.00 17.84 16.12 3 0 10.84 -999 ? ZN ZN A 200 >VAL^A 78 39.73 17.63 13.75 41.61 16.48 13.97 40.67 17.05 13.86 3 0 9.56 -999 ? ZN ZN A 200 >MET^A 79 39.59 19.19 10.27 37.29 21.99 8.07 38.44 20.59 9.17 2 0 9.72 -999 ? K K A 201 >VAL^A 80 42.60 18.57 8.05 43.69 16.75 7.46 43.15 17.66 7.75 3 0 8.10 -999 ? K K A 201 >VAL^A 81 43.48 21.82 6.22 43.24 23.31 7.83 43.36 22.57 7.02 3 0 10.18 -999 ? K K A 201 >ARG^A 82 50.26 22.97 5.51 52.87 24.56 5.12 51.57 23.77 5.31 2 0 13.32 -999 ? K K B 201 >GLY.A 83 48.78 17.95 3.57 47.99 17.92 3.67 48.39 17.93 3.62 1 0 10.31 -999 ? K K A 201 >HIS^A 84 48.41 13.73 1.65 47.92 14.17 -0.34 48.17 13.95 0.65 3 0 9.22 -999 ? K K A 201 >ALA^A 85 47.30 12.38 7.30 46.43 13.14 8.28 46.87 12.76 7.79 2 0 10.54 -999 ? K K A 201 >GLU^A 86 47.47 7.26 6.79 48.66 5.60 6.22 48.06 6.43 6.51 2 0 14.68 -999 ? K K A 201 >VAL^A 87 44.94 8.70 11.90 43.03 9.64 12.60 43.98 9.17 12.25 3 0 10.98 -999 ? ZN ZN A 200 >VAL^A 88 44.78 5.79 14.35 46.34 4.57 15.32 45.56 5.18 14.83 3 0 11.45 -999 ? ZN ZN A 200 >LEU^A 89 40.12 6.19 15.08 39.59 8.20 14.58 39.86 7.20 14.83 3 0 10.74 -999 ? ZN ZN A 200 >ASP.A 90 39.88 2.25 18.69 39.37 3.16 20.54 39.63 2.71 19.62 2 0 11.72 -999 ? ZN ZN A 200 >ASP.A 91 40.49 -1.60 16.08 38.40 -1.14 15.97 39.45 -1.37 16.03 2 0 17.14 -999 ? ZN ZN A 200 >ARG^A 92 38.24 0.60 12.09 35.19 0.72 12.51 36.71 0.66 12.30 2 0 18.52 -999 ? ZN ZN A 200 >VAL^A 93 43.92 3.44 10.43 46.08 3.01 10.31 45.00 3.23 10.37 3 0 15.90 -999 ? ZN ZN A 200 >GLU^A 94 40.06 5.77 9.64 38.83 4.80 8.18 39.44 5.28 8.91 2 0 12.82 -999 ? K K A 201 >PRO^A 95 42.82 6.55 4.08 43.48 7.71 5.90 43.15 7.13 4.99 3 0 10.07 -999 ? K K A 201 >LEU^A 96 42.81 12.56 6.91 41.61 12.05 8.64 42.21 12.30 7.77 3 0 8.03 -999 ? K K A 201 >THR.A 97 43.21 14.94 3.14 42.95 13.93 1.19 43.08 14.43 2.17 2 0 -4.16 -999 ? K K A 201s >PRO.A 98 43.99 19.28 3.14 42.22 17.93 3.32 43.11 18.60 3.23 3 0 -5.52 -999 ? K K A 201s >LEU.A 99 38.07 20.34 4.21 38.53 22.41 3.76 38.30 21.38 3.99 3 0 -6.62 -999 ? K K A 201s >ASP.A 100 38.95 14.47 5.93 39.06 13.70 3.99 39.01 14.09 4.96 2 0 -3.40 -999 ? K K A 201s >CYH^A 101 36.63 16.04 9.45 34.82 17.09 11.27 35.72 16.56 10.36 2 0 11.15 -999 ? K K A 201 >VAL^A 102 37.22 13.57 12.28 38.91 12.16 12.17 38.07 12.86 12.23 3 0 11.49 -999 ? K K A 201 >TYR^A 103 33.22 12.77 16.98 32.31 12.36 19.59 32.76 12.57 18.28 3 0 11.97 -999 ? ZN ZN A 200 >ILE^A 104 38.93 11.79 18.36 40.39 11.51 18.14 39.66 11.65 18.25 3 0 6.26 -999 ? ZN ZN A 200 >ALA.A 105 35.01 9.96 20.65 34.11 8.75 20.32 34.56 9.36 20.48 2 0 11.27 -999 ? ZN ZN A 200 >PRO.A 106 33.42 10.50 24.72 35.32 9.78 23.79 34.37 10.14 24.25 3 0 10.51 -999 ? ZN ZN A 200 >HIS.A 107 37.09 7.10 27.61 36.35 8.13 29.29 36.72 7.62 28.45 3 0 11.41 -999 ? ZN ZN A 200 >ALA.A 108 39.45 6.26 21.90 38.76 6.65 20.59 39.10 6.45 21.25 2 0 9.01 -999 ? ZN ZN A 200 >TRP.A 109 43.26 2.44 22.85 45.67 3.97 25.57 44.47 3.20 24.21 3 0 10.80 -999 ? ZN ZN A 200 >HIS^A 110 43.33 10.30 19.82 43.20 11.41 21.59 43.26 10.85 20.71 3 0 -3.39 -999 ? ZN ZN A 200s >GLN^A 111 49.99 8.72 16.82 51.53 7.34 17.30 50.76 8.03 17.06 2 0 11.07 -999 ? ZN ZN A 200 >ILE^A 112 47.24 12.86 13.84 46.14 13.80 13.53 46.69 13.33 13.68 3 0 8.95 -999 ? ZN ZN A 200 >HIS^A 113 51.04 8.50 12.13 51.37 7.27 13.79 51.20 7.88 12.96 3 0 13.13 -999 ? ZN ZN A 200 >ALA^A 114 52.02 13.29 8.72 52.93 14.47 8.99 52.48 13.88 8.85 2 0 15.96 -999 ? ZN ZN A 200 >THR^A 115 52.23 11.39 5.43 50.52 10.05 5.52 51.38 10.72 5.48 2 0 13.41 -999 ? K K A 201 >GLY.A 116 53.69 12.77 2.17 54.21 12.61 2.81 53.95 12.69 2.49 1 0 14.89 -999 ? K K A 201 >ALA.A 117 57.18 13.82 1.08 57.64 13.77 -0.37 57.41 13.79 0.36 2 0 18.68 -999 ? K K A 201 >ASN.A 118 58.42 18.19 0.59 60.37 17.37 0.39 59.39 17.78 0.49 2 0 21.37 -999 ? K K A 201 >GLU.A 119 51.86 19.92 1.98 52.25 21.91 1.35 52.06 20.91 1.66 2 0 14.65 -999 ? K K A 201 >PRO.A 120 54.90 21.44 6.11 53.81 19.54 5.60 54.36 20.49 5.86 3 0 16.76 -999 ? K K A 201 >LEU^A 121 50.14 16.84 8.45 48.33 15.98 9.22 49.23 16.41 8.84 3 0 12.80 -999 ? K K A 201 >GLY^A 122 48.17 20.99 9.10 47.75 20.30 8.84 47.96 20.64 8.97 1 0 13.31 -999 ? K K A 201 >PHE^A 123 45.48 18.50 12.46 46.98 17.49 14.59 46.23 17.99 13.52 3 0 9.90 -999 ? ZN ZN A 200 >LEU^A 124 41.08 23.05 12.47 40.14 24.87 13.16 40.61 23.96 12.82 3 0 13.95 -999 ? K K B 201 >CYH^A 125 41.68 20.76 16.42 42.53 19.11 18.54 42.11 19.94 17.48 2 0 6.62 -999 ? ZN ZN A 200 >ILE^A 126 37.37 22.16 17.97 36.51 22.78 17.21 36.94 22.47 17.59 3 0 12.10 -999 ? ZN ZN A 200 >VAL^A 127 38.46 20.59 22.24 40.62 20.26 22.62 39.54 20.43 22.43 3 0 7.99 -999 ? ZN ZN A 200 >ASP^A 128 35.77 20.27 26.30 34.24 19.13 25.39 35.01 19.70 25.84 2 0 11.57 -999 ? ZN ZN A 200 >SER.A 129 37.86 24.08 27.55 37.45 26.22 26.51 37.66 25.15 27.03 2 0 14.69 -999 ? ZN ZN A 200 >ASP.A 130 35.65 22.10 31.33 35.70 21.61 33.40 35.67 21.85 32.36 2 0 15.97 -999 ? ZN ZN A 200 >ARG.A 131 41.34 19.74 27.04 42.24 22.63 26.58 41.79 21.18 26.81 2 0 10.01 -999 ? ZN ZN A 200 >ASP.A 132 40.36 14.48 31.71 40.04 13.38 29.92 40.20 13.93 30.81 2 0 8.68 -999 ? ZN ZN A 200 >ARG.A 133 46.68 17.16 31.93 48.83 17.32 29.73 47.76 17.24 30.83 2 0 9.61 -999 ? ZN ZN A 200 >PRO.A 134 46.48 14.54 27.07 45.70 13.16 28.64 46.09 13.85 27.85 3 0 6.02 -999 ? ZN ZN A 200 >GLN.A 135 45.93 7.01 30.72 44.36 5.81 31.51 45.14 6.41 31.12 2 0 12.27 -999 ? ZN ZN A 200 >ARG.A 136 51.92 9.37 26.73 54.15 11.23 27.74 53.04 10.30 27.24 2 0 11.84 -999 ? ZN ZN A 200 >PRO.A 137 50.29 3.96 24.53 49.47 4.07 26.62 49.88 4.01 25.58 3 0 11.90 -999 ? ZN ZN A 200 >ASP~A 138 51.10 0.38 30.12 49.37 -0.82 30.44 50.24 -0.22 30.28 2 0 17.62 -999 ? ZN ZN A 200 >ALA~A 139 52.59 -2.64 27.31 53.62 -3.52 28.00 53.11 -3.08 27.66 2 0 20.64 -999 ? ZN ZN A 200 >ASP~A 140 48.52 -4.45 29.19 49.80 -5.50 30.50 49.16 -4.98 29.84 2 0 21.79 -999 ? ZN ZN A 200 >ASP~A 141 47.31 0.02 26.30 46.41 0.41 28.19 46.86 0.22 27.24 2 0 14.86 -999 ? ZN ZN A 200 >LEU~A 142 51.35 -1.35 23.23 52.22 0.66 23.09 51.79 -0.34 23.16 3 0 16.17 -999 ? ZN ZN A 200 >ALA~A 143 49.68 -5.50 22.78 50.03 -6.49 23.88 49.86 -6.00 23.33 2 0 21.24 -999 ? ZN ZN A 200 >ARG~A 144 43.05 -4.72 25.31 44.75 -3.96 27.76 43.90 -4.34 26.54 2 0 18.62 -999 ? ZN ZN A 200 >MET~A 145 45.81 -2.63 19.91 47.37 1.28 20.49 46.59 -0.68 20.20 2 0 13.08 -999 ? ZN ZN A 200 >CYH~A 146 48.56 -4.46 17.98 50.86 -3.01 18.40 49.71 -3.73 18.19 2 0 18.55 -999 ? ZN ZN A 200 >ALA.A 147 46.13 -7.39 17.48 44.93 -7.69 18.34 45.53 -7.54 17.91 2 0 21.86 -999 ? ZN ZN A 200 >ASP~A 148 44.18 -4.26 14.35 43.50 -3.81 12.41 43.84 -4.04 13.38 2 0 20.16 -999 ? ZN ZN A 200 >PRO~A 149 47.12 -7.68 11.35 47.52 -5.68 12.28 47.32 -6.68 11.81 3 0 23.21 -999 ? ZN ZN A 200 >ALA~A 150 47.33 -2.23 10.32 45.98 -1.86 9.73 46.66 -2.05 10.02 2 0 20.13 -999 ? ZN ZN A 200 >VAL~A 151 47.38 -0.42 13.70 45.91 -0.13 15.32 46.64 -0.27 14.51 3 0 16.26 -999 ? ZN ZN A 200 >ALA~A 152 50.52 -2.34 14.72 50.61 -3.86 14.72 50.56 -3.10 14.72 2 0 20.29 -999 ? ZN ZN A 200 >ARG~A 153 53.37 -2.42 8.27 50.71 -2.60 6.70 52.04 -2.51 7.48 2 0 22.21 -999 ? K K A 201 >ARG~A 154 50.04 5.10 10.40 52.65 6.19 9.19 51.35 5.65 9.80 2 0 17.38 -999 ? ZN ZN A 200 >ILE~A 155 50.95 2.67 16.99 50.31 1.71 17.76 50.63 2.19 17.37 3 0 14.22 -999 ? ZN ZN A 200 >ARG.A 156 57.20 5.15 14.97 59.53 7.14 14.66 58.36 6.14 14.81 2 0 18.51 -999 ? ZN ZN A 200 >THR.A 157 55.67 5.04 20.66 54.71 3.22 21.28 55.19 4.13 20.97 2 0 15.08 -999 ? ZN ZN A 200 >GLU.A 158 58.26 8.91 22.63 59.15 9.21 20.72 58.70 9.06 21.67 2 0 15.90 -999 ? ZN ZN A 200 >GLY.A 159 61.51 4.03 23.61 61.12 4.02 22.86 61.31 4.02 23.23 1 0 20.10 -999 ? ZN ZN A 200 >GLU.B 7 35.27 37.81 26.95 36.56 36.21 26.43 35.92 37.01 26.69 2 0 15.67 -999 ? ZN ZN B 200 >ALA.B 8 36.67 41.68 22.51 37.80 42.70 22.38 37.24 42.19 22.45 2 0 16.44 -999 ? ZN ZN B 200 >SER.B 9 36.10 40.19 19.06 33.73 40.22 18.50 34.92 40.20 18.78 2 0 10.64 -999 ? ZN ZN B 200 >ARG^B 10 42.00 37.93 19.65 44.82 36.80 19.10 43.41 37.36 19.38 2 0 15.21 -999 ? K K B 201 >VAL^B 11 40.08 38.72 13.48 39.23 39.70 11.72 39.65 39.21 12.60 3 0 10.65 -999 ? K K B 201 >LEU^B 12 43.19 35.19 13.88 42.76 34.85 16.00 42.98 35.02 14.94 3 0 10.88 -999 ? K K B 201 >ARG.B 13 43.00 39.67 7.27 41.03 41.76 8.40 42.02 40.72 7.83 2 0 9.02 -999 ? K K B 201 >GLU^B 14 46.09 30.99 7.32 46.28 30.79 5.20 46.18 30.89 6.26 2 0 -4.42 -999 ? K K B 201s >ARG^B 15 49.91 37.41 5.94 52.76 38.49 5.49 51.33 37.95 5.72 2 0 9.88 -999 ? K K B 201 >ASP.B 16 52.36 30.91 4.44 52.57 32.18 2.77 52.46 31.54 3.61 2 0 9.04 -999 ? K K B 201 >TYR.B 17 48.97 26.60 6.21 47.76 25.47 3.95 48.36 26.03 5.08 3 0 9.49 -999 ? K K B 201 >ARG^B 18 53.10 30.11 10.63 55.47 28.38 9.68 54.28 29.25 10.16 2 0 14.16 -999 ? K K B 201 >TRP^B 19 44.20 31.94 11.44 45.61 28.50 10.11 44.91 30.22 10.77 3 0 7.90 -999 ? K K B 201 >GLU.B 20 47.54 39.36 12.55 49.04 40.39 11.52 48.29 39.87 12.04 2 0 10.85 -999 ? K K B 201 >GLY.B 21 48.32 37.50 16.54 48.56 36.79 16.24 48.44 37.15 16.39 1 0 13.55 -999 ? K K B 201 >THR.B 22 49.30 33.93 17.43 48.14 32.64 16.09 48.72 33.28 16.76 2 0 12.82 -999 ? K K B 201 >GLU.B 23 52.34 33.48 20.93 50.78 32.48 21.97 51.56 32.98 21.45 2 0 19.23 -999 ? K K B 201 >GLU.B 24 53.88 29.77 14.63 55.14 31.01 13.47 54.51 30.39 14.05 2 0 15.00 -999 ? K K B 201 >GLU.B 25 52.64 26.60 21.31 51.30 27.99 22.20 51.97 27.30 21.75 2 0 15.95 -999 ? ZN ZN A 200 >ALA.B 26 56.74 23.55 19.69 58.25 23.41 19.89 57.49 23.48 19.79 2 0 17.34 -999 ? ZN ZN A 200 >ARG.B 38 22.99 28.98 4.61 22.06 31.34 2.87 22.52 30.16 3.74 2 0 11.04 -999 ? O1 GOL B 166 >ARG^B 39 22.54 24.00 10.18 21.81 26.33 12.07 22.17 25.17 11.13 2 0 3.96 -999 ? O3 GOL B 166 >GLN^B 40 26.57 20.41 4.70 28.17 19.89 3.39 27.37 20.15 4.05 2 0 12.00 -999 ? K K A 201 >THR^B 41 26.15 20.05 10.82 24.78 20.39 12.48 25.46 20.22 11.65 2 0 8.04 -999 ? O3 GOL B 166 >LEU^B 42 30.72 18.54 10.64 31.29 19.40 8.70 31.00 18.97 9.67 3 0 12.29 -999 ? K K A 201 >VAL^B 43 29.63 17.14 14.69 31.58 16.26 15.33 30.61 16.70 15.01 3 0 13.44 -999 ? O3 GOL B 166 >GLY~B 44 27.27 17.65 17.64 27.00 16.99 17.17 27.14 17.32 17.40 1 0 10.94 -999 ? O3 GOL B 166 >ARG~B 45 22.94 18.63 22.31 23.31 20.44 24.76 23.13 19.53 23.54 2 0 11.23 -999 ? O3 GOL B 166 >PRO~B 46 22.24 19.38 15.84 22.41 17.19 16.25 22.33 18.28 16.05 3 0 8.97 -999 ? O3 GOL B 166 >ALA~B 47 24.61 14.63 14.10 25.92 15.17 13.51 25.27 14.90 13.81 2 0 12.82 -999 ? O3 GOL B 166 >GLY~B 48 24.48 12.11 16.98 24.98 12.70 17.10 24.73 12.40 17.04 1 0 15.33 -999 ? O3 GOL B 166 >GLN.B 49 29.15 12.94 17.66 28.23 13.04 15.73 28.69 12.99 16.69 2 0 15.39 -999 ? O3 GOL B 166 >GLU.B 50 23.97 12.96 22.93 22.61 14.54 22.48 23.29 13.75 22.71 2 0 14.32 -999 ? O3 GOL B 166 >ALA.B 51 29.75 14.26 24.29 30.74 13.11 24.09 30.24 13.68 24.19 2 0 13.41 -999 ? ZN ZN A 200 >PRO.B 52 31.43 16.53 20.86 30.99 16.89 23.03 31.21 16.71 21.95 3 0 13.12 -999 ? ZN ZN A 200 >ALA.B 53 30.57 20.87 24.72 31.39 21.47 25.86 30.98 21.17 25.29 2 0 14.20 -999 ? O2 GOL B 166 >PHE^B 54 33.01 21.87 20.55 34.90 19.89 19.95 33.95 20.88 20.25 3 0 12.45 -999 ? ZN ZN A 200 >GLU^B 55 26.52 21.70 16.72 24.56 22.47 16.74 25.54 22.09 16.73 2 0 5.34 -999 ? O3 GOL B 166 >THR^B 56 30.73 22.04 14.54 32.79 21.32 14.51 31.76 21.68 14.53 2 0 12.11 -999 ? O3 GOL B 166 >ARG^B 57 27.31 24.53 14.25 25.55 27.02 14.60 26.43 25.77 14.42 2 0 -3.42 -999 ? C1 GOL B 166s >TYR^B 58 30.56 23.91 5.51 31.09 24.97 2.97 30.83 24.44 4.24 3 0 12.59 -999 ? K K A 201 >PHE^B 59 26.58 28.04 8.29 25.12 27.57 10.63 25.85 27.80 9.46 3 0 6.04 -999 ? C1 GOL B 166 >GLU^B 60 28.39 27.22 0.25 28.81 25.56 -0.96 28.60 26.39 -0.36 2 0 14.54 -999 ? K K A 201 >VAL^B 61 26.28 31.28 1.29 26.01 32.85 2.83 26.15 32.07 2.06 3 0 12.61 -999 ? O1 GOL B 166 >GLU.B 62 23.91 30.62 -3.29 25.08 29.58 -4.72 24.50 30.10 -4.00 2 0 18.79 -999 ? O1 GOL B 166 >PRO.B 63 28.65 34.02 -5.11 27.26 34.71 -3.49 27.95 34.37 -4.30 3 0 18.03 -999 ? K K B 201 >GLY.B 64 25.52 38.51 -2.54 25.61 37.85 -2.05 25.57 38.18 -2.29 1 0 18.67 -999 ? ZN ZN B 200 >GLY.B 65 23.95 36.52 0.31 24.65 36.94 0.41 24.30 36.73 0.36 1 0 15.11 -999 ? O1 GOL B 166 >TYR.B 66 22.66 39.24 3.80 20.20 40.27 2.95 21.43 39.76 3.38 3 0 13.98 -999 ? ZN ZN B 200 >THR.B 67 23.45 35.79 7.50 25.31 35.16 8.40 24.38 35.47 7.95 2 0 7.30 -999 ? ZN ZN B 200 >THR.B 68 21.00 37.48 9.89 19.05 36.75 10.51 20.03 37.12 10.20 2 0 8.10 -999 ? O1 GOL B 166 >LEU.B 69 22.19 42.04 11.23 23.09 43.87 12.01 22.64 42.95 11.62 3 0 9.89 -999 ? ZN ZN B 200 >GLU.B 70 22.68 37.23 14.77 22.20 35.20 14.68 22.44 36.21 14.73 2 0 -3.40 -999 ? ZN ZN B 200s >ARG.B 71 23.25 42.35 21.08 22.06 44.80 22.51 22.66 43.58 21.80 2 0 12.93 -999 ? ZN ZN B 200 >HIS.B 72 24.03 34.93 19.73 25.41 34.42 18.23 24.72 34.68 18.98 3 0 -3.40 -999 ? ZN ZN B 200s >GLU.B 73 25.86 35.52 27.15 25.48 34.49 28.95 25.67 35.00 28.05 2 0 13.13 -999 ? O2 GOL B 166 >HIS.B 74 25.70 31.32 21.29 24.55 31.37 19.54 25.12 31.34 20.42 3 0 -4.10 -999 ? O2 GOL B 166s >THR.B 75 30.31 33.15 21.07 31.92 32.75 22.51 31.12 32.95 21.79 2 0 9.63 -999 ? ZN ZN B 200 >HIS^B 76 29.26 32.81 16.13 27.23 32.45 15.81 28.25 32.63 15.97 3 0 -3.39 -999 ? ZN ZN B 200s >VAL^B 77 34.50 30.81 16.14 36.22 30.07 17.28 35.36 30.44 16.71 3 0 10.80 -999 ? ZN ZN B 200 >VAL^B 78 34.41 31.00 12.36 32.91 32.23 11.29 33.66 31.62 11.83 3 0 9.56 -999 ? ZN ZN B 200 >MET^B 79 37.03 29.82 9.86 40.29 27.12 9.65 38.66 28.47 9.76 2 0 9.80 -999 ? K K B 201 >VAL^B 80 36.49 30.79 6.22 36.19 32.73 5.23 36.34 31.76 5.72 3 0 8.15 -999 ? K K B 201 >VAL^B 81 37.31 27.77 4.04 36.47 26.08 5.21 36.89 26.92 4.62 3 0 10.23 -999 ? K K B 201 >ARG^B 82 33.04 27.17 -1.41 31.77 25.51 -3.66 32.41 26.34 -2.54 2 0 13.29 -999 ? K K A 201 >GLY.B 83 35.40 32.14 -1.17 35.85 32.11 -0.50 35.63 32.12 -0.84 1 0 10.25 -999 ? K K B 201 >HIS.B 84 36.77 36.68 -1.64 38.63 36.68 -2.61 37.70 36.68 -2.13 3 0 9.10 -999 ? K K B 201 >ALA^B 85 33.52 37.27 3.13 33.40 36.42 4.39 33.46 36.84 3.76 2 0 10.70 -999 ? K K B 201 >GLU^B 86 33.72 42.39 3.20 33.05 43.95 1.96 33.39 43.17 2.58 2 0 14.64 -999 ? K K B 201 >VAL^B 87 32.00 40.34 8.48 32.88 39.33 10.28 32.44 39.83 9.38 3 0 10.95 -999 ? ZN ZN B 200 >VAL^B 88 30.25 43.08 10.42 28.52 44.36 10.01 29.39 43.72 10.21 3 0 11.58 -999 ? ZN ZN B 200 >LEU^B 89 33.09 42.51 14.15 33.79 40.45 14.25 33.44 41.48 14.20 3 0 10.90 -999 ? ZN ZN B 200 >ASP.B 90 30.65 45.99 17.34 29.91 44.72 18.86 30.28 45.35 18.10 2 0 11.79 -999 ? ZN ZN B 200 >ASP.B 91 31.77 50.12 15.51 33.68 49.89 16.39 32.73 50.00 15.95 2 0 17.66 -999 ? ZN ZN B 200 >ARG^B 92 37.13 47.12 14.21 39.57 47.93 12.51 38.35 47.53 13.36 2 0 16.54 -999 ? K K B 201 >VAL^B 93 33.57 45.62 8.68 32.10 46.10 7.11 32.84 45.86 7.90 3 0 15.78 -999 ? ZN ZN B 200 >GLU^B 94 36.94 43.14 10.54 38.79 44.19 10.64 37.86 43.66 10.59 2 0 12.86 -999 ? K K B 201 >PRO^B 95 38.68 43.17 4.41 37.10 41.83 5.28 37.89 42.50 4.85 3 0 10.15 -999 ? K K B 201 >LEU^B 96 37.18 36.88 6.02 36.76 37.16 8.12 36.97 37.02 7.07 3 0 7.99 -999 ? K K B 201 >THR.B 97 39.43 34.85 2.77 40.96 36.02 1.68 40.20 35.43 2.22 2 0 -4.16 -999 ? K K B 201s >PRO.B 98 39.21 30.57 1.66 40.17 31.81 3.28 39.69 31.19 2.47 3 0 -5.52 -999 ? K K B 201s >LEU.B 99 42.39 29.05 6.56 42.51 27.13 5.51 42.45 28.09 6.03 3 0 6.71 -999 ? K K B 201 >ASP.B 100 40.48 34.85 7.74 41.80 35.79 6.36 41.14 35.32 7.05 2 0 -3.39 -999 ? K K B 201s >CYH^B 101 39.62 32.93 11.73 39.65 31.52 14.18 39.64 32.22 12.95 2 0 11.28 -999 ? K K B 201 >VAL^B 102 37.13 35.17 13.54 35.89 36.65 12.47 36.51 35.91 13.01 3 0 11.59 -999 ? ZN ZN B 200 >TYR^B 103 36.63 35.27 19.77 35.47 35.32 22.31 36.05 35.30 21.04 3 0 12.02 -999 ? ZN ZN B 200 >ILE^B 104 31.62 36.47 16.81 30.74 36.87 15.67 31.18 36.67 16.24 3 0 6.32 -999 ? ZN ZN B 200 >ALA.B 105 32.70 37.83 21.36 33.43 39.09 21.83 33.07 38.46 21.60 2 0 11.23 -999 ? ZN ZN B 200 >PRO.B 106 31.00 36.70 25.27 30.28 37.63 23.36 30.64 37.16 24.32 3 0 10.54 -999 ? ZN ZN B 200 >HIS.B 107 26.07 40.07 25.01 25.19 38.86 26.49 25.63 39.46 25.75 3 0 11.32 -999 ? ZN ZN B 200 >ALA.B 108 28.75 41.51 19.59 30.13 41.10 19.13 29.44 41.30 19.36 2 0 8.99 -999 ? ZN ZN B 200 >TRP.B 109 25.37 45.64 17.91 21.80 44.04 18.26 23.59 44.84 18.09 3 0 10.92 -999 ? ZN ZN B 200 >HIS^B 110 27.39 38.00 14.90 26.25 36.66 16.04 26.82 37.33 15.47 3 0 -3.34 -999 ? ZN ZN B 200s >GLN^B 111 24.95 40.28 8.31 23.48 41.71 7.80 24.22 41.00 8.05 2 0 10.93 -999 ? ZN ZN B 200 >ILE^B 112 29.04 36.17 7.76 30.10 35.24 8.20 29.57 35.71 7.98 3 0 8.87 -999 ? ZN ZN B 200 >HIS^B 113 27.39 40.92 4.30 25.94 42.07 5.28 26.67 41.49 4.79 3 0 13.08 -999 ? ZN ZN B 200 >ALA^B 114 29.33 36.55 0.78 28.51 35.40 0.20 28.92 35.98 0.49 2 0 15.81 -999 ? ZN ZN B 200 >THR.B 115 31.32 39.07 -1.23 32.32 40.02 0.43 31.82 39.54 -0.40 2 0 13.41 -999 ? K K B 201 >GLY.B 116 32.94 37.03 -4.02 32.16 37.33 -4.04 32.55 37.18 -4.03 1 0 13.91 -999 ? K K B 201 >ALA.B 117 32.01 37.33 -7.70 32.98 37.65 -8.83 32.49 37.49 -8.27 2 0 17.26 -999 ? K K B 201 >ASN.B 118 31.64 33.24 -9.86 31.33 34.70 -11.39 31.48 33.97 -10.62 2 0 19.97 -999 ? K K B 201 >GLU.B 119 34.47 30.31 -4.53 34.57 28.41 -5.47 34.52 29.36 -5.00 2 0 14.64 -999 ? K K B 201 >PRO.B 120 29.40 28.99 -4.14 30.54 30.80 -3.46 29.97 29.89 -3.80 3 0 16.63 -999 ? K K B 201 >LEU^B 121 30.85 32.86 1.53 31.70 33.47 3.41 31.28 33.16 2.47 3 0 12.79 -999 ? K K B 201 >GLY^B 122 31.97 28.62 2.82 32.45 29.31 3.00 32.21 28.96 2.91 1 0 13.30 -999 ? K K B 201 >PHE^B 123 31.35 30.60 7.36 28.75 31.45 7.94 30.05 31.03 7.65 3 0 9.87 -999 ? ZN ZN B 200 >LEU^B 124 34.51 25.83 10.02 34.64 23.81 10.85 34.57 24.82 10.43 3 0 13.01 -999 ? C1 GOL B 166 >CYH^B 125 31.21 27.77 12.49 29.07 29.25 13.55 30.14 28.51 13.02 2 0 6.01 -999 ? O2 GOL B 166 >ILE^B 126 33.30 26.08 16.47 34.45 25.45 16.48 33.88 25.76 16.47 3 0 10.55 -999 ? O2 GOL B 166 >VAL^B 127 29.46 27.24 18.92 27.69 27.66 17.65 28.58 27.45 18.28 3 0 5.22 -999 ? O2 GOL B 166 >ASP^B 128 28.40 26.83 23.70 30.02 28.06 24.29 29.21 27.44 24.00 2 0 9.67 -999 ? O2 GOL B 166 >SER.B 129 26.39 22.95 22.58 27.61 20.91 22.20 27.00 21.93 22.39 2 0 10.39 -999 ? O3 GOL B 166 >ASP.B 130 24.36 24.50 26.68 23.85 22.49 27.03 24.11 23.50 26.86 2 0 12.18 -999 ? C3 GOL B 166 >ARG.B 131 24.34 27.58 20.08 23.72 24.90 18.71 24.03 26.24 19.40 2 0 -3.92 -999 ? O3 GOL B 166s >ASP.B 132 21.21 32.38 24.75 22.73 33.64 23.95 21.97 33.01 24.35 2 0 8.27 -999 ? O2 GOL B 166 >ARG.B 133 16.93 30.04 20.86 17.50 29.46 17.89 17.21 29.75 19.37 2 0 4.77 -999 ? C3 GOL B 166 >PRO.B 134 19.65 33.46 17.09 19.41 34.60 19.01 19.53 34.03 18.05 3 0 5.88 -999 ? C2 GOL B 166 >GLN.B 135 17.99 40.68 21.05 19.04 42.17 22.17 18.52 41.43 21.61 2 0 11.98 -999 ? ZN ZN B 200 >ARG.B 136 16.77 39.20 13.99 14.83 37.76 12.08 15.80 38.48 13.04 2 0 10.78 -999 ? O1 GOL B 166 >PRO.B 137 19.36 44.52 14.22 18.41 44.18 16.24 18.89 44.35 15.23 3 0 11.92 -999 ? ZN ZN B 200 >ASP~B 138 15.02 47.79 18.26 16.21 48.60 19.85 15.62 48.20 19.06 2 0 17.45 -999 ? ZN ZN B 200 >ALA~B 139 15.55 51.14 15.59 14.28 52.00 15.60 14.92 51.57 15.59 2 0 20.84 -999 ? ZN ZN B 200 >ASP~B 140 17.60 52.81 19.66 15.87 53.98 19.91 16.74 53.39 19.78 2 0 22.22 -999 ? ZN ZN B 200 >ASP~B 141 19.98 48.15 17.84 19.60 47.50 19.81 19.79 47.83 18.83 2 0 14.95 -999 ? ZN ZN B 200 >LEU~B 142 19.11 50.11 13.07 18.67 48.34 11.89 18.89 49.22 12.48 3 0 16.53 -999 ? ZN ZN B 200 >ALA~B 143 20.61 54.11 14.28 19.59 55.04 14.94 20.10 54.58 14.61 2 0 21.50 -999 ? ZN ZN B 200 >ARG~B 144 23.58 53.44 20.57 21.68 54.62 22.69 22.63 54.03 21.63 2 0 21.78 -999 ? ZN ZN B 200 >MET~B 145 25.46 51.27 14.62 24.15 47.38 13.59 24.81 49.32 14.10 2 0 13.26 -999 ? ZN ZN B 200 >CYH~B 146 24.84 53.19 11.36 22.97 51.63 10.07 23.90 52.41 10.72 2 0 18.33 -999 ? ZN ZN B 200 >ALA.B 147 26.69 56.21 12.79 26.80 56.59 14.27 26.75 56.40 13.53 2 0 22.34 -999 ? ZN ZN B 200 >ASP~B 148 30.27 53.13 11.75 32.18 52.76 10.94 31.22 52.94 11.35 2 0 20.20 -999 ? ZN ZN B 200 >PRO~B 149 31.45 56.17 7.64 29.67 54.86 8.08 30.56 55.51 7.86 3 0 23.16 -999 ? ZN ZN B 200 >ALA~B 150 31.20 51.48 6.58 32.61 51.09 6.99 31.91 51.28 6.79 2 0 20.21 -999 ? ZN ZN B 200 >VAL~B 151 28.78 49.57 8.83 28.77 49.02 10.95 28.77 49.29 9.89 3 0 16.39 -999 ? ZN ZN B 200 >ALA~B 152 25.75 51.42 7.40 25.56 52.93 7.44 25.66 52.18 7.42 2 0 20.33 -999 ? ZN ZN B 200 >ARG~B 153 28.11 52.97 1.68 29.78 55.47 2.42 28.94 54.22 2.05 2 0 25.32 -999 ? ZN ZN B 200 >ARG~B 154 28.60 44.13 3.51 29.11 44.61 0.52 28.85 44.37 2.02 2 0 18.35 -999 ? K K B 201 >ILE~B 155 24.19 46.32 8.38 24.03 47.08 9.42 24.11 46.70 8.90 3 0 14.14 -999 ? ZN ZN B 200 >ARG.B 156 21.75 44.83 2.38 20.43 43.33 0.04 21.09 44.08 1.21 2 0 18.67 -999 ? ZN ZN B 200 >THR.B 157 18.02 44.10 7.18 18.08 45.46 8.88 18.05 44.78 8.03 2 0 14.91 -999 ? ZN ZN B 200 >GLU.B 158 12.66 43.58 6.97 10.86 42.45 7.00 11.76 43.02 6.98 2 0 18.11 -999 ? O1 GOL B 166 >GLY.B 159 14.20 47.99 6.41 14.95 47.68 6.27 14.58 47.84 6.34 1 0 19.90 -999 ? ZN ZN B 200 >HIS.B 160 20.09 49.62 6.79 21.84 50.73 6.46 20.97 50.17 6.63 3 0 18.75 -999 ? ZN ZN B 200 >HIS.B 161 17.87 48.88 0.74 16.20 50.00 0.15 17.03 49.44 0.45 3 0 22.99 -999 ? ZN ZN B 200 >HIS.B 162 22.18 49.86 -1.42 21.13 48.60 -2.74 21.66 49.23 -2.08 3 0 23.45 -999 ? ZN ZN B 200 >HIS.B 163 18.54 55.09 -0.27 16.47 54.75 -0.12 17.50 54.92 -0.20 3 0 27.14 -999 ? ZN ZN B 200