HEADER OXYGEN TRANSPORT 08-DEC-97 1A00 COMPND DEOXYHEMOGLOBIN A; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: SYNTHETIC BETA GLOBIN GENE; COMPND 5 MUTATION: CHAIN B, D, V1M, W37Y; COMPND 6 BIOLOGICAL_UNIT: TETRAMER SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 CELL: RED BLOOD CELL; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 EXPRESSION_SYSTEM_VECTOR: PET8C; SOURCE 8 EXPRESSION_SYSTEM_GENE: HUMAN BETA GLOBIN AUTHOR J.S.KAVANAUGH,A.ARNONE HET HEM A 142 43 PROTOPORPHYRIN IX CONTAINS FE(II) HET HEM B 147 43 PROTOPORPHYRIN IX CONTAINS FE(II) HET HEM C 142 43 PROTOPORPHYRIN IX CONTAINS FE(II) HET HEM D 147 43 PROTOPORPHYRIN IX CONTAINS FE(II) >VAL.A 1 103.06 38.51 -2.16 104.22 37.44 -0.61 103.64 37.98 -1.38 3 0 17.57 -999 ? CBB HEM A 142 >LEU.A 2 104.40 40.77 -6.19 102.78 42.10 -6.64 103.59 41.43 -6.41 3 0 14.03 -999 ? CBB HEM A 142 >SER.A 3 106.35 36.62 -7.34 105.20 35.56 -9.20 105.77 36.09 -8.27 2 0 20.04 -999 ? CBB HEM A 142 >PRO~A 4 110.29 35.89 -8.89 108.57 37.21 -9.45 109.43 36.55 -9.17 3 0 21.74 -999 ? CBB HEM A 142 >ALA~A 5 106.43 36.37 -12.58 105.72 35.03 -12.58 106.07 35.70 -12.58 2 0 21.53 -999 ? CBB HEM A 142 >ASP~A 6 103.36 38.95 -9.79 102.11 37.34 -9.31 102.73 38.14 -9.55 2 0 17.09 -999 ? CBB HEM A 142 >LYS~A 7 106.34 41.69 -11.24 110.80 40.72 -8.12 108.57 41.20 -9.68 2 0 19.81 -999 ? CBB HEM A 142 >THR~A 8 107.20 40.78 -14.86 108.36 39.13 -15.78 107.78 39.96 -15.32 2 0 21.25 -999 ? CBB HEM A 142 >ASN~A 9 102.49 39.78 -15.16 102.83 37.75 -15.81 102.66 38.77 -15.48 2 0 19.34 -999 ? CBB HEM A 142 >VAL~A 10 102.82 44.13 -14.28 102.24 44.83 -12.24 102.53 44.48 -13.26 3 0 13.15 -999 ? CBB HEM A 142 >LYS~A 11 105.83 45.91 -15.75 109.87 47.49 -12.29 107.85 46.70 -14.02 2 0 16.11 -999 ? CMB HEM A 142 >ALA~A 12 104.77 44.54 -19.12 104.71 43.02 -19.33 104.74 43.78 -19.23 2 0 18.97 -999 ? CBB HEM A 142 >ALA~A 13 101.12 45.54 -19.00 100.05 44.90 -18.14 100.58 45.22 -18.57 2 0 15.13 -999 ? CBB HEM A 142 >TRP~A 14 102.59 51.66 -15.54 98.76 51.84 -14.70 100.67 51.75 -15.12 3 0 10.29 -999 ? CMB HEM A 142 >GLY~A 15 104.33 49.43 -20.27 103.49 49.44 -20.35 103.91 49.43 -20.31 1 0 16.91 -999 ? CMB HEM A 142 >LYS~A 16 101.64 49.21 -23.03 101.93 47.38 -26.33 101.79 48.30 -24.68 2 0 21.99 -999 ? CBB HEM A 142 >VAL~A 17 99.48 51.61 -21.02 98.54 51.44 -19.04 99.01 51.53 -20.03 3 0 14.53 -999 ? CBB HEM A 142 >GLY~A 18 102.32 54.02 -21.28 101.57 54.18 -21.04 101.95 54.10 -21.16 1 0 16.09 -999 ? CMB HEM A 142 >ALA.A 19 101.38 57.50 -22.22 101.78 57.90 -23.65 101.58 57.70 -22.93 2 0 18.30 -999 ? CMA HEM A 142 >HIS~A 20 97.02 55.86 -24.08 97.14 56.33 -26.10 97.08 56.10 -25.09 3 0 19.02 -999 ? CMB HEM A 142 >ALA~A 21 97.98 56.12 -18.09 99.29 56.24 -17.31 98.64 56.18 -17.70 2 0 11.47 -999 ? CMB HEM A 142 >GLY~A 22 96.21 59.33 -17.01 95.92 58.79 -17.54 96.06 59.06 -17.28 1 0 11.37 -999 ? CMA HEM A 142 >GLU~A 23 92.45 58.55 -21.98 93.25 57.60 -23.63 92.85 58.08 -22.80 2 0 18.13 -999 ? CMB HEM A 142 >TYR~A 24 94.04 53.64 -19.58 94.54 52.83 -22.24 94.29 53.24 -20.91 3 0 14.85 -999 ? CBB HEM A 142 >GLY~A 25 93.03 56.70 -14.61 92.43 56.81 -15.23 92.73 56.75 -14.92 1 0 9.60 -999 ? CMB HEM A 142 >ALA~A 26 90.18 59.13 -15.24 90.25 60.37 -16.10 90.22 59.75 -15.67 2 0 12.75 -999 ? C4A HEM A 142 >GLU~A 27 87.50 54.55 -18.77 87.97 53.28 -20.40 87.74 53.92 -19.59 2 0 15.97 -999 ? CBB HEM A 142 >ALA~A 28 88.52 54.09 -14.04 89.88 53.66 -13.49 89.20 53.87 -13.76 2 0 9.08 -999 ? CBB HEM A 142 >LEU~A 29 88.02 58.21 -11.53 89.46 58.77 -10.03 88.74 58.49 -10.78 3 0 8.19 -999 ? CBC HEM A 142 >GLU~A 30 83.03 57.79 -16.05 82.83 59.11 -17.57 82.93 58.45 -16.81 2 0 15.38 -999 ? CBC HEM A 142 >ARG~A 31 85.45 51.59 -16.46 84.25 50.77 -19.18 84.85 51.18 -17.82 2 0 17.06 -999 ? CBB HEM A 142 >MET~A 32 83.77 53.70 -10.16 86.31 54.16 -6.93 85.04 53.93 -8.55 2 0 4.48 -999 ? CBC HEM A 142 >PHE~A 33 83.03 58.82 -9.41 85.27 60.13 -8.39 84.15 59.47 -8.90 3 0 7.26 -999 ? CBC HEM A 142 >LEU~A 34 78.99 55.28 -13.31 78.31 56.72 -14.69 78.65 56.00 -14.00 3 0 13.81 -999 ? CBC HEM A 142 >SER~A 35 79.06 51.67 -10.66 80.22 50.42 -12.42 79.64 51.05 -11.54 2 0 13.00 -999 ? CBC HEM A 142 >PHE.A 36 81.22 50.41 -7.10 81.73 47.99 -8.41 81.48 49.20 -7.75 3 0 10.19 -999 ? CBC HEM A 142 >PRO~A 37 75.94 54.61 -7.01 78.03 54.92 -6.24 76.98 54.76 -6.62 3 0 10.81 -999 ? CBC HEM A 142 >THR~A 38 78.92 55.47 -2.40 78.48 53.50 -1.62 78.70 54.49 -2.01 2 0 9.16 -999 ? CBC HEM A 142 >THR~A 39 82.46 56.29 -3.46 82.86 54.88 -5.06 82.66 55.59 -4.26 2 0 4.88 -999 ? CBC HEM A 142 >LYS~A 40 81.20 59.74 -4.53 76.08 60.01 -7.71 78.64 59.88 -6.12 2 0 12.50 -999 ? CBC HEM A 142 >THR~A 41 80.84 60.49 -0.81 80.09 58.79 0.41 80.46 59.64 -0.20 2 0 8.19 -999 ? CBC HEM A 142 >TYR~A 42 85.43 58.92 0.07 85.01 56.96 2.00 85.22 57.94 1.03 3 0 4.59 -999 ? CAC HEM A 142 >PHE.A 43 86.06 62.34 -5.01 88.20 60.55 -5.16 87.13 61.45 -5.09 3 0 3.81 -999 ? CMD HEM A 142 >PRO.A 44 82.61 66.06 -0.37 82.25 65.69 -2.55 82.43 65.88 -1.46 3 0 7.84 -999 ? CMD HEM A 142 >HIS.A 45 86.26 68.34 -2.78 87.66 66.78 -2.74 86.96 67.56 -2.76 3 0 3.81 -999 ? O2D HEM A 142 >PHE.A 46 86.35 66.09 -7.32 89.12 65.61 -7.16 87.74 65.85 -7.24 3 0 4.92 -999 ? CGD HEM A 142 >ASP.A 47 82.85 69.34 -11.41 81.89 69.24 -13.31 82.37 69.29 -12.36 2 0 13.56 -999 ? O1D HEM A 142 >LEU.A 48 81.13 63.75 -9.82 82.35 62.84 -8.24 81.74 63.29 -9.03 3 0 10.39 -999 ? CMD HEM A 142 >SER.A 49 80.19 65.16 -14.43 80.34 67.52 -14.98 80.26 66.34 -14.71 2 0 15.60 -999 ? O1D HEM A 142 >HIS.A 50 81.47 62.44 -19.91 82.62 61.91 -21.60 82.04 62.18 -20.76 3 0 19.31 -999 ? CBC HEM A 142 >GLY.A 51 84.81 64.89 -18.60 84.45 65.06 -17.90 84.63 64.97 -18.25 1 0 15.72 -999 ? O1D HEM A 142 >SER.A 52 85.06 67.06 -15.52 85.57 66.64 -13.19 85.32 66.85 -14.36 2 0 10.65 -999 ? O1D HEM A 142 >ALA~A 53 88.60 68.45 -15.55 88.96 69.91 -15.76 88.78 69.18 -15.66 2 0 11.88 -999 ? O1D HEM A 142 >GLN~A 54 88.13 69.24 -9.90 86.59 69.92 -8.62 87.36 69.58 -9.26 2 0 7.49 -999 ? O1D HEM A 142 >VAL~A 55 88.23 64.00 -12.58 86.47 62.77 -12.75 87.35 63.39 -12.66 3 0 9.69 -999 ? CBD HEM A 142 >LYS~A 56 90.66 64.13 -15.48 91.88 66.55 -19.26 91.27 65.34 -17.37 2 0 14.47 -999 ? O1D HEM A 142 >GLY~A 57 93.19 65.80 -13.22 92.74 65.11 -13.05 92.97 65.45 -13.14 1 0 8.53 -999 ? O1D HEM A 142 >HIS~A 58 91.66 62.41 -8.23 92.18 61.21 -6.59 91.92 61.81 -7.41 3 0 4.41 -999 ? CBD HEM A 142 >GLY~A 59 92.86 60.45 -12.63 93.41 61.07 -12.53 93.13 60.76 -12.58 1 0 8.54 -999 ? C4A HEM A 142 >LYS~A 60 96.29 61.64 -13.79 96.16 66.30 -16.81 96.22 63.97 -15.30 2 0 12.07 -999 ? O2A HEM A 142 >LYS~A 61 97.62 61.83 -10.23 95.58 67.14 -7.53 96.60 64.49 -8.88 2 0 3.70 -999 ? O2A HEM A 142 >VAL~A 62 96.31 58.34 -9.52 94.42 57.49 -8.76 95.36 57.92 -9.14 3 0 4.11 -999 ? CHB HEM A 142 >ALA~A 63 97.98 56.93 -12.70 97.58 57.27 -14.14 97.78 57.10 -13.42 2 0 8.32 -999 ? CMB HEM A 142 >ASP~A 64 101.46 60.15 -11.69 101.54 61.17 -13.55 101.50 60.66 -12.62 2 0 8.40 -999 ? CMA HEM A 142 >ALA~A 65 101.34 57.06 -8.33 100.37 57.27 -7.21 100.85 57.17 -7.77 2 0 3.97 -999 ? CMB HEM A 142 >LEU~A 66 99.43 53.24 -10.62 97.69 52.36 -9.71 98.56 52.80 -10.16 3 0 4.94 -999 ? CMB HEM A 142 >THR~A 67 103.54 54.26 -12.45 103.72 55.42 -14.29 103.63 54.84 -13.37 2 0 10.51 -999 ? CMB HEM A 142 >ASN~A 68 105.52 56.39 -8.58 107.01 56.53 -7.03 106.26 56.46 -7.80 2 0 9.68 -999 ? CMA HEM A 142 >ALA~A 69 104.58 52.00 -7.75 103.14 51.64 -7.30 103.86 51.82 -7.53 2 0 7.07 -999 ? CMB HEM A 142 >VAL~A 70 105.51 49.75 -10.73 104.44 49.16 -12.58 104.98 49.46 -11.65 3 0 11.19 -999 ? CMB HEM A 142 >ALA~A 71 108.96 51.37 -10.97 109.21 52.84 -11.22 109.08 52.11 -11.10 2 0 13.31 -999 ? CMB HEM A 142 >HIS.A 72 110.32 52.91 -6.74 111.35 54.52 -7.61 110.83 53.71 -7.17 3 0 13.79 -999 ? CMB HEM A 142 >VAL~A 73 107.66 47.34 -7.05 107.40 45.58 -8.36 107.53 46.46 -7.71 3 0 13.67 -999 ? CMB HEM A 142 >ASP~A 74 111.66 45.45 -5.15 111.47 43.76 -6.38 111.57 44.61 -5.76 2 0 18.33 -999 ? CMB HEM A 142 >ASP~A 75 111.31 49.44 -1.96 111.16 50.39 -0.11 111.24 49.92 -1.03 2 0 15.97 -999 ? CMB HEM A 142 >MET~A 76 106.38 50.19 -2.44 103.64 48.28 -4.71 105.01 49.24 -3.58 2 0 9.59 -999 ? CMB HEM A 142 >PRO~A 77 106.53 48.63 1.63 106.33 50.65 0.64 106.43 49.64 1.13 3 0 13.00 -999 ? CMB HEM A 142 >ASN~A 78 110.49 53.33 1.24 110.87 52.90 3.32 110.68 53.11 2.28 2 0 16.78 -999 ? CMB HEM A 142 >ALA~A 79 108.10 54.66 -2.53 108.18 53.76 -3.76 108.14 54.21 -3.15 2 0 11.35 -999 ? CMB HEM A 142 >LEU.A 80 103.47 54.16 -1.74 102.75 53.67 -3.72 103.11 53.92 -2.73 3 0 6.95 -999 ? CMB HEM A 142 >SER~A 81 105.14 56.56 2.09 106.41 56.64 4.16 105.77 56.60 3.12 2 0 13.48 -999 ? CMA HEM A 142 >ALA~A 82 103.82 60.13 1.77 104.34 61.31 0.96 104.08 60.72 1.36 2 0 8.03 -999 ? O1A HEM A 142 >LEU~A 83 100.71 58.13 -1.34 99.65 58.86 -3.03 100.18 58.50 -2.18 3 0 4.59 -999 ? CMA HEM A 142 >SER~A 84 100.11 56.22 2.80 102.26 55.34 3.39 101.19 55.78 3.10 2 0 10.71 -999 ? CHB HEM A 142 >ASP~A 85 101.68 60.07 5.36 103.36 59.33 6.41 102.52 59.70 5.89 2 0 12.12 -999 ? O1A HEM A 142 >LEU~A 86 98.20 61.75 2.00 97.12 63.37 1.10 97.66 62.56 1.55 3 0 5.40 -999 ? CBA HEM A 142 >HIS~A 87 95.29 57.62 0.77 95.19 58.25 -1.25 95.24 57.93 -0.24 3 0 3.48 -999 ? FE HEM A 142 >ALA~A 88 95.83 57.36 6.81 97.09 56.74 7.48 96.46 57.05 7.15 2 0 11.40 -999 ? FE HEM A 142 >HIS~A 89 98.01 60.29 9.54 99.14 58.71 10.32 98.58 59.50 9.93 3 0 14.12 -999 ? FE HEM A 142 >LYS.A 90 93.98 63.08 6.07 92.62 66.66 2.43 93.30 64.87 4.25 2 0 5.81 -999 ? CAD HEM A 142 >LEU.A 91 92.22 60.99 2.15 93.16 62.39 0.80 92.69 61.69 1.47 3 0 4.23 -999 ? C3D HEM A 142 >ARG.A 92 91.33 60.24 9.13 90.87 63.08 10.21 91.10 61.66 9.67 2 0 11.36 -999 ? CBC HEM D 147 >VAL.A 93 88.92 56.53 2.98 89.26 56.66 0.82 89.09 56.60 1.90 3 0 4.42 -999 ? CAC HEM A 142 >ASP.A 94 85.87 52.92 4.40 85.68 51.12 5.40 85.77 52.02 4.90 2 0 9.96 -999 ? CAC HEM A 142 >PRO~A 95 90.42 50.45 5.23 89.11 50.90 3.48 89.76 50.68 4.36 3 0 8.38 -999 ? CMC HEM A 142 >VAL~A 96 86.53 48.72 1.17 84.50 48.78 2.09 85.52 48.75 1.63 3 0 8.44 -999 ? CMC HEM A 142 >ASN~A 97 86.66 53.03 -1.13 84.86 53.36 0.00 85.76 53.19 -0.56 2 0 4.79 -999 ? CBC HEM A 142 >PHE~A 98 92.04 51.45 -1.08 92.91 53.81 0.10 92.47 52.63 -0.49 3 0 4.18 -999 ? CMC HEM A 142 >LYS~A 99 88.69 47.21 -3.74 84.27 46.23 -0.64 86.48 46.72 -2.19 2 0 10.01 -999 ? CMC HEM A 142 >LEU~A 100 85.05 50.10 -5.14 83.38 49.23 -4.05 84.21 49.67 -4.59 3 0 7.27 -999 ? CMC HEM A 142 >LEU~A 101 89.58 52.43 -6.95 90.44 54.03 -8.11 90.01 53.23 -7.53 3 0 4.40 -999 ? CMC HEM A 142 >SER~A 102 91.01 48.28 -8.16 92.35 48.13 -6.17 91.68 48.21 -7.16 2 0 5.18 -999 ? CBB HEM A 142 >HIS~A 103 85.72 45.54 -10.30 84.43 44.69 -11.73 85.07 45.11 -11.01 3 0 12.83 -999 ? CMC HEM A 142 >CYH~A 104 87.37 49.51 -12.11 85.04 50.59 -11.04 86.21 50.05 -11.58 2 0 9.79 -999 ? CMC HEM A 142 >LEU~A 105 92.29 49.93 -12.18 93.38 51.62 -11.48 92.84 50.78 -11.83 3 0 6.40 -999 ? CBB HEM A 142 >LEU~A 106 90.79 44.86 -13.36 92.23 43.68 -12.27 91.51 44.27 -12.82 3 0 11.24 -999 ? CBB HEM A 142 >VAL~A 107 87.88 46.89 -16.18 85.69 46.92 -15.92 86.79 46.90 -16.05 3 0 14.11 -999 ? CBB HEM A 142 >THR~A 108 89.67 49.80 -17.87 89.79 51.86 -17.21 89.73 50.83 -17.54 2 0 12.31 -999 ? CBB HEM A 142 >LEU~A 109 93.71 47.22 -17.55 95.04 48.58 -16.50 94.38 47.90 -17.02 3 0 11.90 -999 ? CBB HEM A 142 >ALA~A 110 90.69 44.87 -20.00 89.60 44.12 -19.26 90.15 44.50 -19.63 2 0 16.56 -999 ? CBB HEM A 142 >ALA~A 111 88.72 47.24 -22.31 87.68 48.25 -21.81 88.20 47.75 -22.06 2 0 17.88 -999 ? CBB HEM A 142 >HIS~A 112 91.63 51.21 -22.91 90.35 52.87 -22.98 90.99 52.04 -22.94 3 0 17.34 -999 ? CBB HEM A 142 >LEU.A 113 95.43 45.91 -22.61 96.88 47.43 -22.08 96.15 46.67 -22.35 3 0 17.32 -999 ? CBB HEM A 142 >PRO.A 114 92.16 44.37 -27.13 92.94 43.54 -25.17 92.55 43.96 -26.15 3 0 21.96 -999 ? CBB HEM A 142 >ALA.A 115 95.87 41.16 -26.46 96.75 41.75 -27.53 96.31 41.45 -27.00 2 0 24.07 -999 ? CBB HEM A 142 >GLU.A 116 99.40 43.69 -23.84 98.78 44.51 -25.67 99.09 44.10 -24.76 2 0 21.49 -999 ? CBB HEM A 142 >PHE.A 117 93.11 41.95 -19.08 91.97 42.11 -16.54 92.54 42.03 -17.81 3 0 15.95 -999 ? CBB HEM A 142 >THR.A 118 95.45 37.31 -20.39 97.49 37.07 -21.17 96.47 37.19 -20.78 2 0 21.75 -999 ? CBB HEM A 142 >PRO~A 119 93.44 33.76 -18.96 94.54 35.49 -18.06 93.99 34.63 -18.51 3 0 16.86 -999 ? CBC HEM B 147 >ALA~A 120 97.88 35.22 -15.93 99.01 34.54 -16.72 98.44 34.88 -16.32 2 0 19.54 -999 ? CBC HEM B 147 >VAL~A 121 98.35 38.99 -16.32 99.13 40.23 -17.97 98.74 39.61 -17.14 3 0 17.42 -999 ? CBB HEM A 142 >HIS~A 122 92.32 39.10 -14.75 90.38 39.34 -13.97 91.35 39.22 -14.36 3 0 14.77 -999 ? CMC HEM B 147 >ALA~A 123 95.87 37.54 -11.89 96.13 36.04 -12.00 96.00 36.79 -11.94 2 0 15.73 -999 ? CBC HEM B 147 >SER~A 124 99.12 39.53 -11.51 100.84 38.32 -12.65 99.98 38.92 -12.08 2 0 16.71 -999 ? CBB HEM A 142 >LEU~A 125 96.75 43.33 -13.13 97.58 44.54 -14.73 97.16 43.93 -13.93 3 0 11.85 -999 ? CBB HEM A 142 >ASP~A 126 93.87 40.63 -9.26 92.30 40.96 -7.87 93.08 40.80 -8.57 2 0 12.05 -999 ? CBB HEM A 142 >LYS~A 127 97.51 41.02 -6.78 100.98 36.56 -5.73 99.24 38.79 -6.26 2 0 17.07 -999 ? CBB HEM A 142 >PHE~A 128 100.63 45.89 -9.07 101.58 48.49 -9.24 101.11 47.19 -9.15 3 0 8.66 -999 ? CBB HEM A 142 >LEU~A 129 95.33 46.71 -7.84 95.36 47.90 -9.67 95.34 47.30 -8.75 3 0 5.90 -999 ? CBB HEM A 142 >ALA~A 130 95.70 44.59 -3.70 95.44 43.09 -3.65 95.57 43.84 -3.68 2 0 9.79 -999 ? CBB HEM A 142 >SER~A 131 99.31 45.27 -2.62 100.51 43.38 -3.49 99.91 44.33 -3.05 2 0 11.00 -999 ? CBB HEM A 142 >VAL~A 132 99.19 48.91 -3.47 99.43 50.13 -5.25 99.31 49.52 -4.36 3 0 5.52 -999 ? CBB HEM A 142 >SER~A 133 95.95 48.96 -1.49 94.18 48.66 -3.05 95.07 48.81 -2.27 2 0 5.02 -999 ? CBB HEM A 142 >THR~A 134 97.57 47.30 1.52 97.94 45.22 1.96 97.75 46.26 1.74 2 0 11.25 -999 ? CAB HEM A 142 >VAL~A 135 100.34 49.88 1.42 102.31 49.98 0.41 101.32 49.93 0.91 3 0 9.63 -999 ? CAB HEM A 142 >LEU~A 136 97.10 53.07 -0.06 97.85 54.39 -1.66 97.47 53.73 -0.86 3 0 5.03 -999 ? C3B HEM A 142 >THR.A 137 95.92 51.71 4.28 94.32 50.46 3.40 95.12 51.08 3.84 2 0 8.77 -999 ? CHC HEM A 142 >SER.A 138 98.92 50.34 6.20 100.95 51.27 5.19 99.93 50.80 5.70 2 0 12.27 -999 ? CAB HEM A 142 >LYS.A 139 98.99 53.35 8.57 104.13 56.11 6.16 101.56 54.73 7.37 2 0 13.84 -999 ? CHB HEM A 142 >TYR.A 140 93.74 53.38 7.40 92.78 54.59 5.09 93.26 53.98 6.25 3 0 9.96 -999 ? C2C HEM A 142 >ARG.A 141 92.69 50.08 13.46 91.13 47.43 13.69 91.91 48.76 13.58 2 0 14.15 -999 ? CBB HEM C 142 >MET.B 1 68.10 45.95 -8.26 68.93 43.76 -10.98 68.52 44.85 -9.62 2 0 12.80 -999 ? CBB HEM B 147 >HIS.B 2 64.98 50.77 -10.49 63.97 52.01 -11.83 64.48 51.39 -11.16 3 0 21.61 -999 ? CBB HEM B 147 >LEU.B 3 67.40 47.75 -14.72 69.15 46.56 -14.69 68.28 47.16 -14.70 3 0 16.37 -999 ? CBB HEM B 147 >THR.B 4 66.01 52.10 -15.59 67.69 53.43 -15.52 66.85 52.76 -15.56 2 0 22.32 -999 ? CBB HEM B 147 >PRO~B 5 62.82 53.03 -18.39 64.62 51.64 -18.36 63.72 52.33 -18.38 3 0 23.87 -999 ? CBB HEM B 147 >GLU~B 6 67.75 54.97 -20.25 66.28 55.03 -18.77 67.01 55.00 -19.51 2 0 25.07 -999 ? CBB HEM B 147 >GLU~B 7 70.45 51.33 -16.39 70.54 51.30 -14.34 70.49 51.31 -15.36 2 0 19.17 -999 ? CBB HEM B 147 >LYS~B 8 67.59 47.16 -19.34 61.94 46.60 -16.61 64.76 46.88 -17.98 2 0 20.23 -999 ? CBB HEM B 147 >SER~B 9 68.07 47.91 -23.04 66.43 49.69 -23.20 67.25 48.80 -23.12 2 0 22.51 -999 ? CBB HEM B 147 >ALA~B 10 71.84 48.13 -22.68 72.56 49.10 -21.73 72.20 48.62 -22.20 2 0 19.32 -999 ? CBB HEM B 147 >VAL~B 11 71.98 44.85 -20.79 71.76 44.27 -18.71 71.87 44.56 -19.75 3 0 14.76 -999 ? CBB HEM B 147 >THR~B 12 69.82 43.10 -23.34 67.68 43.11 -23.60 68.75 43.10 -23.47 2 0 17.89 -999 ? CBB HEM B 147 >ALA~B 13 71.53 44.41 -26.45 71.64 45.88 -26.77 71.58 45.14 -26.61 2 0 20.46 -999 ? CBB HEM B 147 >LEU~B 14 75.83 44.03 -24.20 77.93 44.39 -24.02 76.88 44.21 -24.11 3 0 16.85 -999 ? CBB HEM B 147 >TRP~B 15 72.33 37.20 -22.68 75.51 36.91 -20.36 73.92 37.06 -21.52 3 0 11.10 -999 ? CBB HEM B 147 >GLY~B 16 72.48 39.20 -27.63 73.28 39.40 -27.43 72.88 39.30 -27.53 1 0 17.72 -999 ? CBB HEM B 147 >LYS~B 17 76.06 39.29 -28.92 75.54 44.49 -29.73 75.80 41.89 -29.33 2 0 21.57 -999 ? CBB HEM B 147 >VAL.B 18 77.45 37.03 -26.11 77.71 37.36 -23.94 77.58 37.20 -25.03 3 0 14.31 -999 ? CBB HEM B 147 >ASN.B 19 79.49 33.13 -27.96 79.95 31.10 -28.48 79.72 32.12 -28.22 2 0 17.60 -999 ? CMB HEM B 147 >VAL~B 20 77.56 31.89 -23.51 75.65 31.34 -22.56 76.61 31.62 -23.03 3 0 11.43 -999 ? CMB HEM B 147 >ASP~B 21 79.75 28.30 -25.52 78.56 26.59 -25.81 79.15 27.44 -25.66 2 0 13.98 -999 ? CMA HEM B 147 >GLU~B 22 84.11 32.80 -26.15 83.84 34.71 -27.00 83.97 33.76 -26.58 2 0 17.49 -999 ? CBB HEM B 147 >VAL~B 23 82.20 33.58 -22.21 81.16 35.49 -22.44 81.68 34.53 -22.32 3 0 12.34 -999 ? CBB HEM B 147 >GLY~B 24 81.12 31.06 -19.60 81.87 31.13 -19.99 81.50 31.10 -19.80 1 0 9.86 -999 ? CBB HEM B 147 >GLY~B 25 84.37 29.03 -19.89 84.28 29.88 -19.83 84.32 29.46 -19.86 1 0 12.34 -999 ? CHC HEM B 147 >GLU~B 26 87.59 33.49 -21.79 88.94 34.98 -21.24 88.26 34.23 -21.52 2 0 15.91 -999 ? CMC HEM B 147 >ALA~B 27 84.71 33.65 -16.74 83.29 34.15 -16.65 84.00 33.90 -16.69 2 0 8.91 -999 ? CBB HEM B 147 >LEU~B 28 84.04 29.10 -14.90 83.74 27.71 -13.26 83.89 28.41 -14.08 3 0 7.02 -999 ? C2C HEM B 147 >GLY~B 29 88.55 29.77 -15.79 88.19 30.49 -15.48 88.37 30.13 -15.64 1 0 10.40 -999 ? CBC HEM B 147 >ARG~B 30 89.44 36.08 -17.58 91.71 37.39 -19.28 90.57 36.73 -18.43 2 0 16.84 -999 ? CMC HEM B 147 >LEU~B 31 86.50 32.27 -11.26 85.38 32.53 -9.42 85.94 32.40 -10.34 3 0 5.57 -999 ? CBC HEM B 147 >LEU~B 32 89.64 28.43 -11.66 87.84 27.33 -11.09 88.74 27.88 -11.37 3 0 7.32 -999 ? CBC HEM B 147 >VAL~B 33 93.12 31.50 -11.94 94.12 31.58 -13.92 93.62 31.54 -12.93 3 0 12.44 -999 ? CBC HEM B 147 >VAL~B 34 92.78 34.86 -10.15 92.18 36.74 -11.06 92.48 35.80 -10.60 3 0 12.22 -999 ? CBC HEM B 147 >TYR.B 35 89.70 35.42 -6.90 89.40 38.12 -7.61 89.55 36.77 -7.26 3 0 10.18 -999 ? CBC HEM B 147 >PRO~B 36 94.79 31.30 -6.28 92.65 30.72 -6.77 93.72 31.01 -6.52 3 0 10.98 -999 ? CBC HEM B 147 >TYR~B 37 90.94 31.56 -2.35 90.50 34.29 -2.66 90.72 32.93 -2.51 3 0 9.83 -999 ? CBC HEM B 147 >THR~B 38 87.90 28.84 -5.42 87.62 30.63 -6.65 87.76 29.73 -6.04 2 0 4.97 -999 ? CBC HEM B 147 >GLN~B 39 91.31 26.44 -8.25 93.38 26.18 -8.64 92.34 26.31 -8.45 2 0 10.95 -999 ? CBC HEM B 147 >ARG~B 40 86.67 26.48 -1.07 85.48 24.76 1.27 86.08 25.62 0.10 2 0 6.92 -999 ? CMD HEM C 142 >PHE~B 41 83.57 25.01 -4.32 83.02 26.76 -2.25 83.29 25.88 -3.29 3 0 4.48 -999 ? CAC HEM B 147 >PHE.B 42 85.40 23.67 -9.34 83.45 25.68 -9.36 84.42 24.68 -9.35 3 0 4.63 -999 ? CMD HEM B 147 >GLU~B 43 89.02 19.09 -4.60 90.63 20.02 -3.59 89.82 19.55 -4.10 2 0 11.13 -999 ? CMD HEM B 147 >SER~B 44 87.43 16.33 -9.57 85.12 16.76 -9.84 86.28 16.55 -9.70 2 0 6.57 -999 ? O1D HEM B 147 >PHE~B 45 86.36 20.51 -12.73 83.73 21.48 -12.72 85.04 21.00 -12.72 3 0 6.02 -999 ? O1D HEM B 147 >GLY.B 46 91.66 17.52 -12.39 91.45 18.22 -12.06 91.56 17.87 -12.23 1 0 12.43 -999 ? O1D HEM B 147 >ASP.B 47 96.18 19.07 -12.92 97.72 20.40 -12.35 96.95 19.74 -12.64 2 0 17.92 -999 ? CBC HEM B 147 >LEU.B 48 92.89 23.47 -11.22 90.89 23.20 -11.92 91.89 23.33 -11.57 3 0 11.53 -999 ? CBC HEM B 147 >SER.B 49 97.71 24.16 -11.11 99.38 22.50 -11.75 98.54 23.33 -11.43 2 0 18.31 -999 ? CBC HEM B 147 >THR.B 50 98.48 26.42 -14.10 99.91 25.17 -15.19 99.19 25.80 -14.65 2 0 19.21 -999 ? CBC HEM B 147 >PRO~B 51 98.42 30.46 -15.59 96.99 28.70 -15.58 97.70 29.58 -15.59 3 0 17.06 -999 ? CBC HEM B 147 >ASP~B 52 98.36 26.76 -19.79 99.35 28.41 -20.67 98.85 27.58 -20.23 2 0 21.32 -999 ? CBC HEM B 147 >ALA~B 53 95.82 23.94 -17.29 96.48 23.36 -16.04 96.15 23.65 -16.67 2 0 17.21 -999 ? CBC HEM B 147 >VAL~B 54 92.69 25.74 -16.02 92.37 27.04 -14.25 92.53 26.39 -15.13 3 0 12.81 -999 ? CBC HEM B 147 >MET~B 55 91.82 27.55 -19.26 91.35 30.48 -17.99 91.58 29.02 -18.62 2 0 13.86 -999 ? CBC HEM B 147 >GLY.B 56 92.10 24.41 -21.39 91.85 24.32 -20.63 91.97 24.36 -21.01 1 0 16.75 -999 ? O1D HEM B 147 >ASN.B 57 90.45 22.16 -17.51 89.67 20.57 -16.37 90.06 21.36 -16.94 2 0 11.34 -999 ? O1D HEM B 147 >PRO~B 58 88.72 19.29 -21.56 87.78 20.87 -20.33 88.25 20.08 -20.95 3 0 12.78 -999 ? O1D HEM B 147 >LYS~B 59 85.39 20.26 -17.33 85.29 15.29 -15.14 85.34 17.78 -16.23 2 0 7.85 -999 ? O1D HEM B 147 >VAL~B 60 85.96 23.95 -16.54 87.72 25.01 -15.76 86.84 24.48 -16.15 3 0 10.11 -999 ? O1D HEM B 147 >LYS~B 61 84.58 24.84 -20.00 88.69 25.85 -23.92 86.64 25.35 -21.96 2 0 16.66 -999 ? O1D HEM B 147 >ALA~B 62 81.48 22.67 -19.60 81.54 21.18 -19.35 81.51 21.93 -19.48 2 0 8.09 -999 ? O1D HEM B 147 >HIS~B 63 80.69 24.05 -13.65 79.32 24.24 -12.08 80.01 24.15 -12.86 3 0 4.23 -999 ? CBD HEM B 147 >GLY~B 64 81.20 27.61 -17.24 80.65 27.01 -17.54 80.92 27.31 -17.39 1 0 8.46 -999 ? N B HEM B 147 >LYS~B 65 78.59 26.87 -19.93 80.86 22.72 -23.82 79.73 24.80 -21.87 2 0 12.59 -999 ? O1D HEM B 147 >LYS~B 66 76.11 25.45 -17.38 75.91 20.06 -14.17 76.01 22.75 -15.77 2 0 3.99 -999 ? CAA HEM B 147 >VAL~B 67 76.56 28.36 -15.03 78.08 28.71 -13.48 77.32 28.53 -14.26 3 0 3.78 -999 ? C1B HEM B 147 >LEU~B 68 77.41 31.53 -18.58 78.46 33.39 -18.56 77.94 32.46 -18.57 3 0 7.47 -999 ? CBB HEM B 147 >GLY~B 69 73.33 29.28 -19.21 73.41 29.70 -18.42 73.37 29.49 -18.81 1 0 7.13 -999 ? CMA HEM B 147 >ALA~B 70 71.39 29.81 -15.95 71.70 29.08 -14.65 71.54 29.45 -15.30 2 0 3.78 -999 ? CMB HEM B 147 >PHE~B 71 74.41 35.19 -15.57 74.75 37.95 -15.27 74.58 36.57 -15.42 3 0 5.51 -999 ? CBB HEM B 147 >SER~B 72 71.37 34.00 -19.18 71.07 33.39 -21.49 71.22 33.70 -20.33 2 0 10.23 -999 ? CMB HEM B 147 >ASP~B 73 67.47 31.28 -17.84 67.77 29.87 -19.39 67.62 30.57 -18.61 2 0 9.12 -999 ? CMA HEM B 147 >GLY~B 74 67.77 35.09 -15.26 67.87 35.29 -16.07 67.82 35.19 -15.66 1 0 8.12 -999 ? CMB HEM B 147 >LEU~B 75 69.40 38.08 -18.70 71.38 38.95 -18.38 70.39 38.52 -18.54 3 0 10.64 -999 ? CBB HEM B 147 >ALA~B 76 64.92 37.03 -19.05 64.67 35.63 -19.57 64.80 36.33 -19.31 2 0 12.83 -999 ? CMB HEM B 147 >HIS~B 77 62.63 35.25 -15.73 62.04 33.83 -17.13 62.33 34.54 -16.43 3 0 12.87 -999 ? CMB HEM B 147 >LEU.B 78 65.68 41.66 -14.91 67.77 41.80 -15.30 66.72 41.73 -15.11 3 0 13.26 -999 ? CBB HEM B 147 >ASP.B 79 60.51 41.54 -13.15 60.51 43.32 -14.32 60.51 42.43 -13.74 2 0 18.45 -999 ? CMB HEM B 147 >ASN.B 80 60.52 37.37 -10.40 59.97 36.08 -8.83 60.25 36.72 -9.62 2 0 15.15 -999 ? CMB HEM B 147 >LEU~B 81 66.58 38.06 -9.60 67.78 38.72 -11.28 67.18 38.39 -10.44 3 0 10.22 -999 ? CMB HEM B 147 >LYS~B 82 64.63 35.66 -6.26 66.73 39.14 -3.05 65.68 37.40 -4.65 2 0 13.78 -999 ? CAB HEM B 147 >GLY~B 83 61.83 33.38 -7.44 62.59 33.53 -7.79 62.21 33.45 -7.62 1 0 13.07 -999 ? CMB HEM B 147 >THR~B 84 63.79 32.42 -10.54 64.08 33.36 -12.48 63.94 32.89 -11.51 2 0 10.08 -999 ? CMB HEM B 147 >PHE~B 85 68.67 32.73 -9.74 69.67 33.45 -12.28 69.17 33.09 -11.01 3 0 5.28 -999 ? CMB HEM B 147 >ALA~B 86 65.13 29.99 -5.42 63.64 30.10 -5.11 64.38 30.04 -5.26 2 0 12.29 -999 ? CMB HEM B 147 >THR~B 87 65.77 26.33 -6.24 64.63 24.76 -7.24 65.20 25.54 -6.74 2 0 8.18 -999 ? O1A HEM B 147 >LEU~B 88 69.80 27.70 -8.52 70.58 26.82 -10.30 70.19 27.26 -9.41 3 0 4.81 -999 ? CMA HEM B 147 >SER~B 89 69.83 28.96 -4.14 69.65 30.62 -2.36 69.74 29.79 -3.25 2 0 10.36 -999 ? C2B HEM B 147 >GLU~B 90 66.11 26.50 -1.79 64.18 25.72 -2.03 65.15 26.11 -1.91 2 0 12.22 -999 ? O1A HEM B 147 >LEU~B 91 70.72 23.45 -5.47 71.51 21.87 -6.67 71.12 22.66 -6.07 3 0 5.16 -999 ? CBA HEM B 147 >HIS~B 92 74.61 27.08 -5.58 74.94 26.89 -7.64 74.78 26.99 -6.61 3 0 3.44 -999 ? FE HEM B 147 >CYH~B 93 73.50 25.98 0.17 72.39 26.73 2.65 72.95 26.35 1.41 2 0 12.74 -999 ? CHD HEM B 147 >ASP~B 94 70.75 22.15 1.24 69.71 23.58 2.39 70.23 22.86 1.82 2 0 13.71 -999 ? CBA HEM B 147 >LYS.B 95 73.97 20.31 -1.40 70.76 16.55 0.18 72.36 18.43 -0.61 2 0 12.20 -999 ? O2A HEM B 147 >LEU.B 96 76.78 23.04 -4.04 76.26 22.10 -5.91 76.52 22.57 -4.97 3 0 4.27 -999 ? C3D HEM B 147 >HIS.B 97 77.82 22.08 1.75 76.53 20.57 2.37 77.18 21.32 2.06 3 0 10.15 -999 ? CMD HEM B 147 >VAL.B 98 79.17 27.14 -1.63 79.27 27.22 -3.83 79.22 27.18 -2.73 3 0 5.11 -999 ? CHD HEM B 147 >ASP.B 99 81.32 30.54 0.90 81.70 32.40 1.85 81.51 31.47 1.38 2 0 7.66 -999 ? CBC HEM C 142 >PRO~B 100 76.20 32.44 0.33 78.06 32.45 -0.94 77.13 32.44 -0.30 3 0 8.84 -999 ? CMC HEM B 147 >GLU~B 101 82.97 36.29 -0.44 82.12 38.18 -0.41 82.55 37.23 -0.43 2 0 10.72 -999 ? CMC HEM B 147 >ASN~B 102 81.98 31.67 -4.59 83.41 31.03 -3.19 82.70 31.35 -3.89 2 0 4.39 -999 ? CBC HEM B 147 >PHE~B 103 76.96 33.08 -5.67 76.07 30.59 -4.74 76.52 31.83 -5.20 3 0 4.73 -999 ? CHC HEM B 147 >ARG~B 104 78.88 39.06 -2.53 75.98 38.97 -1.42 77.43 39.01 -1.98 2 0 11.14 -999 ? CAB HEM B 147 >LEU~B 105 84.63 36.13 -6.54 85.95 36.28 -4.90 85.29 36.21 -5.72 3 0 7.34 -999 ? CMC HEM B 147 >LEU~B 106 81.55 34.08 -10.31 81.31 32.87 -12.09 81.43 33.48 -11.20 3 0 4.05 -999 ? CMC HEM B 147 >GLY~B 107 80.10 38.48 -11.01 80.94 38.41 -10.90 80.52 38.44 -10.96 1 0 6.57 -999 ? CBB HEM B 147 >ASN~B 108 83.91 41.23 -9.70 82.88 42.65 -8.48 83.40 41.94 -9.09 2 0 11.93 -999 ? CBB HEM B 147 >VAL~B 109 85.26 38.47 -13.09 86.49 36.68 -12.68 85.87 37.58 -12.89 3 0 9.61 -999 ? CMC HEM B 147 >LEU~B 110 80.89 37.84 -15.25 79.44 37.28 -16.74 80.17 37.56 -16.00 3 0 7.50 -999 ? CBB HEM B 147 >VAL~B 111 82.27 42.08 -15.86 81.54 43.78 -14.74 81.90 42.93 -15.30 3 0 11.95 -999 ? CBB HEM B 147 >CYH~B 112 86.06 41.94 -16.57 87.52 42.33 -14.29 86.79 42.14 -15.43 2 0 14.60 -999 ? CMC HEM B 147 >VAL~B 113 85.44 39.32 -19.27 85.54 37.17 -19.25 85.49 38.25 -19.26 3 0 13.21 -999 ? CBB HEM B 147 >LEU~B 114 81.34 41.72 -20.55 79.65 40.49 -20.30 80.50 41.10 -20.42 3 0 12.77 -999 ? CBB HEM B 147 >ALA~B 115 85.04 44.42 -21.05 85.65 45.17 -19.88 85.34 44.79 -20.46 2 0 17.47 -999 ? CBB HEM B 147 >HIS~B 116 89.54 40.35 -22.43 91.15 39.37 -23.31 90.35 39.86 -22.87 3 0 19.43 -999 ? CBB HEM B 147 >HIS~B 117 84.06 39.23 -26.11 83.60 38.24 -27.89 83.83 38.74 -27.00 3 0 18.27 -999 ? CBB HEM B 147 >PHE~B 118 81.34 43.17 -25.77 79.71 40.91 -26.19 80.52 42.04 -25.98 3 0 17.63 -999 ? CBB HEM B 147 >GLY~B 119 86.34 46.67 -25.55 85.52 46.70 -25.41 85.93 46.69 -25.48 1 0 22.04 -999 ? CBB HEM B 147 >LYS~B 120 85.09 50.20 -26.18 83.69 53.08 -31.46 84.39 51.64 -28.82 2 0 27.79 -999 ? CBB HEM A 142 >GLU~B 121 80.88 48.16 -28.74 81.05 46.21 -29.46 80.97 47.19 -29.10 2 0 22.82 -999 ? CBB HEM B 147 >PHE.B 122 81.73 46.40 -21.01 80.71 45.32 -18.65 81.22 45.86 -19.83 3 0 16.03 -999 ? CBB HEM B 147 >THR.B 123 81.15 51.90 -21.58 79.58 52.51 -22.99 80.36 52.20 -22.29 2 0 21.63 -999 ? CBC HEM A 142 >PRO~B 124 82.68 54.68 -18.66 81.09 53.08 -18.71 81.88 53.88 -18.68 3 0 16.64 -999 ? CBC HEM A 142 >PRO~B 125 77.45 55.26 -19.46 77.86 53.40 -18.24 77.66 54.33 -18.85 3 0 18.49 -999 ? CBC HEM A 142 >VAL~B 126 76.93 49.75 -19.59 76.96 48.88 -21.61 76.95 49.31 -20.60 3 0 18.58 -999 ? CBB HEM B 147 >GLN~B 127 81.17 48.35 -15.21 83.07 49.02 -14.54 82.12 48.69 -14.87 2 0 14.10 -999 ? CMC HEM A 142 >ALA~B 128 77.17 50.25 -14.17 76.78 51.73 -14.15 76.98 50.99 -14.16 2 0 15.80 -999 ? CBC HEM A 142 >ALA~B 129 74.07 48.42 -15.50 73.52 48.71 -16.91 73.79 48.56 -16.20 2 0 16.67 -999 ? CBB HEM B 147 >TYR~B 130 76.42 43.94 -17.73 75.29 42.76 -19.98 75.85 43.35 -18.85 3 0 12.61 -999 ? CBB HEM B 147 >GLN~B 131 79.38 47.04 -11.97 80.78 45.55 -11.35 80.08 46.29 -11.66 2 0 13.16 -999 ? CBB HEM B 147 >LYS~B 132 73.53 46.06 -10.86 70.34 51.40 -11.60 71.93 48.73 -11.23 2 0 19.09 -999 ? CBB HEM B 147 >VAL~B 133 72.68 42.77 -12.55 71.98 42.18 -14.58 72.33 42.47 -13.57 3 0 10.26 -999 ? CBB HEM B 147 >VAL~B 134 75.54 40.66 -11.13 77.45 41.10 -12.10 76.49 40.88 -11.61 3 0 7.67 -999 ? CBB HEM B 147 >ALA~B 135 74.78 41.92 -7.61 74.79 43.37 -7.18 74.79 42.64 -7.40 2 0 11.07 -999 ? CBB HEM B 147 >GLY~B 136 71.06 41.16 -8.11 71.73 40.63 -8.17 71.40 40.89 -8.14 1 0 9.99 -999 ? CBB HEM B 147 >VAL~B 137 71.90 37.65 -9.23 72.39 36.73 -11.15 72.14 37.19 -10.19 3 0 5.78 -999 ? CBB HEM B 147 >ALA~B 138 74.45 37.04 -6.43 75.66 37.92 -6.16 75.05 37.48 -6.30 2 0 7.01 -999 ? CAB HEM B 147 >ASN~B 139 71.36 39.71 -3.77 72.89 41.10 -3.19 72.13 40.41 -3.48 2 0 11.81 -999 ? CAB HEM B 147 >ALA~B 140 69.10 36.02 -5.49 68.61 36.18 -6.90 68.85 36.10 -6.19 2 0 9.07 -999 ? CMB HEM B 147 >LEU~B 141 72.58 32.70 -6.11 72.79 31.61 -7.94 72.69 32.15 -7.03 3 0 4.87 -999 ? CAB HEM B 147 >ALA~B 142 72.38 33.80 -1.58 73.28 35.01 -1.27 72.83 34.41 -1.42 2 0 9.94 -999 ? CAB HEM B 147 >HIS.B 143 66.57 35.54 -0.76 65.15 36.45 0.46 65.86 36.00 -0.15 3 0 15.01 -999 ? CAB HEM B 147 >LYS.B 144 67.78 30.85 0.57 62.43 29.71 -0.38 65.10 30.28 0.09 2 0 16.09 -999 ? O1A HEM B 147 >TYR.B 145 73.13 30.35 1.39 74.70 29.32 -0.70 73.92 29.83 0.35 3 0 10.34 -999 ? N C HEM B 147 >HIS.B 146 68.86 27.39 5.83 68.99 25.42 5.09 68.92 26.40 5.46 3 0 16.32 -999 ? CBC HEM C 142 >VAL.C 1 101.06 47.35 13.19 102.07 49.03 12.33 101.57 48.19 12.76 3 0 18.31 -999 ? CBB HEM C 142 >LEU.C 2 100.94 44.77 17.27 99.20 43.52 17.04 100.07 44.15 17.16 3 0 14.51 -999 ? CBB HEM C 142 >SER.C 3 102.77 48.72 18.97 101.11 49.98 20.18 101.94 49.35 19.57 2 0 20.49 -999 ? CBB HEM C 142 >PRO~C 4 106.10 49.12 21.48 104.13 48.11 21.66 105.12 48.61 21.57 3 0 22.19 -999 ? CBB HEM C 142 >ALA~C 5 101.07 49.10 23.92 100.51 50.49 23.80 100.79 49.79 23.86 2 0 21.99 -999 ? CBB HEM C 142 >ASP~C 6 98.89 46.67 20.23 97.99 48.35 19.43 98.44 47.51 19.83 2 0 17.49 -999 ? CBB HEM C 142 >LYS~C 7 101.12 43.81 22.69 105.76 45.08 19.40 103.44 44.45 21.05 2 0 19.65 -999 ? CMB HEM C 142 >THR~C 8 100.84 44.50 26.41 101.84 45.90 27.69 101.34 45.20 27.05 2 0 21.58 -999 ? CBB HEM C 142 >ASN~C 9 96.29 45.89 25.23 96.54 47.92 25.78 96.42 46.90 25.50 2 0 19.61 -999 ? CBB HEM C 142 >VAL~C 10 96.67 41.58 24.27 96.76 40.86 22.21 96.72 41.22 23.24 3 0 13.49 -999 ? CBB HEM C 142 >LYS~C 11 98.92 39.61 26.68 104.22 41.37 24.44 101.57 40.49 25.56 2 0 18.25 -999 ? CMB HEM C 142 >ALA~C 12 96.97 41.11 29.60 96.81 42.62 29.82 96.89 41.86 29.71 2 0 19.31 -999 ? CBB HEM C 142 >ALA~C 13 93.59 40.38 28.10 92.97 41.03 26.87 93.28 40.70 27.48 2 0 15.19 -999 ? CBB HEM C 142 >TRP~C 14 95.72 34.06 25.38 92.42 34.06 23.30 94.07 34.06 24.34 3 0 10.46 -999 ? CMB HEM C 142 >GLY~C 15 96.31 36.24 30.34 95.45 36.40 30.14 95.88 36.32 30.24 1 0 17.09 -999 ? CMB HEM C 142 >LYS~C 16 92.90 36.78 31.87 88.44 38.54 35.02 90.67 37.66 33.45 2 0 21.86 -999 ? CBB HEM C 142 >VAL~C 17 91.26 34.28 29.51 90.76 34.37 27.37 91.01 34.33 28.44 3 0 14.52 -999 ? CBB HEM C 142 >GLY~C 18 93.66 31.80 30.98 93.04 31.70 30.44 93.35 31.75 30.71 1 0 16.58 -999 ? CMB HEM C 142 >ALA.C 19 92.07 28.43 31.30 92.03 27.68 32.65 92.05 28.06 31.98 2 0 18.09 -999 ? CMA HEM C 142 >HIS~C 20 87.63 30.55 31.57 87.22 30.34 33.60 87.42 30.44 32.59 3 0 19.06 -999 ? CMB HEM C 142 >ALA~C 21 90.25 29.73 26.23 91.75 29.73 25.98 91.00 29.73 26.10 2 0 11.69 -999 ? CMB HEM C 142 >GLY~C 22 88.70 26.57 24.75 88.31 27.14 25.22 88.51 26.85 24.98 1 0 11.27 -999 ? CMA HEM C 142 >GLU~C 23 83.63 28.24 28.03 83.53 29.23 29.82 83.58 28.73 28.93 2 0 18.00 -999 ? CBB HEM C 142 >TYR~C 24 86.31 32.48 26.60 86.13 33.39 29.22 86.22 32.93 27.91 3 0 14.75 -999 ? CBB HEM C 142 >GLY~C 25 86.61 29.56 21.35 85.96 29.35 21.85 86.28 29.45 21.60 1 0 9.37 -999 ? CBB HEM C 142 >ALA~C 26 83.66 27.14 21.27 83.37 26.01 22.24 83.51 26.58 21.76 2 0 12.86 -999 ? C4A HEM C 142 >GLU~C 27 80.34 31.87 23.73 80.37 33.05 25.41 80.35 32.46 24.57 2 0 15.63 -999 ? CBB HEM C 142 >ALA~C 28 82.81 32.33 19.56 84.30 32.60 19.38 83.55 32.47 19.47 2 0 8.65 -999 ? CBB HEM C 142 >LEU~C 29 82.74 28.23 16.87 84.57 27.52 16.09 83.65 27.88 16.48 3 0 8.24 -999 ? C4C HEM C 142 >GLU~C 30 76.59 28.65 19.63 75.84 27.60 21.23 76.21 28.12 20.43 2 0 15.56 -999 ? CBC HEM C 142 >ARG~C 31 79.30 35.18 20.82 77.48 35.88 23.24 78.39 35.53 22.03 2 0 16.61 -999 ? CBB HEM C 142 >MET~C 32 79.49 32.88 14.34 82.82 32.13 12.04 81.15 32.51 13.19 2 0 4.41 -999 ? CBC HEM C 142 >PHE~C 33 78.61 27.90 13.31 81.07 26.62 13.02 79.84 27.26 13.17 3 0 7.14 -999 ? CBC HEM C 142 >LEU~C 34 73.79 31.85 15.95 72.88 30.30 17.13 73.33 31.08 16.54 3 0 13.79 -999 ? CBC HEM C 142 >SER~C 35 74.86 35.31 13.38 75.52 36.22 15.56 75.19 35.77 14.47 2 0 12.97 -999 ? CBC HEM C 142 >PHE.C 36 78.07 36.48 10.64 78.36 38.87 12.11 78.22 37.67 11.38 3 0 10.30 -999 ? CBC HEM C 142 >PRO~C 37 72.86 32.61 8.92 75.09 32.05 8.91 73.97 32.33 8.91 3 0 10.81 -999 ? CBC HEM C 142 >THR~C 38 77.04 31.40 5.46 76.99 33.31 4.50 77.02 32.35 4.98 2 0 9.16 -999 ? CBC HEM C 142 >THR~C 39 80.09 30.45 7.58 80.24 31.77 9.29 80.17 31.11 8.43 2 0 4.68 -999 ? CBC HEM C 142 >LYS~C 40 78.40 27.03 8.09 72.77 27.12 9.83 75.59 27.07 8.96 2 0 12.19 -999 ? CBC HEM C 142 >THR~C 41 79.15 26.18 4.41 78.94 27.98 3.16 79.04 27.08 3.78 2 0 8.04 -999 ? CBC HEM C 142 >TYR~C 42 83.96 27.48 5.02 84.18 29.42 3.06 84.07 28.45 4.04 3 0 4.57 -999 ? CAC HEM C 142 >PHE.C 43 82.64 24.28 9.97 84.71 25.93 10.77 83.68 25.11 10.37 3 0 3.89 -999 ? CMD HEM C 142 >PRO.C 44 80.70 20.51 4.65 79.62 20.98 6.53 80.16 20.75 5.59 3 0 7.76 -999 ? CMD HEM C 142 >HIS.C 45 83.20 18.27 8.10 84.57 19.86 8.36 83.88 19.06 8.23 3 0 3.78 -999 ? O2D HEM C 142 >PHE.C 46 82.03 20.56 12.34 84.74 20.84 13.01 83.39 20.70 12.67 3 0 4.89 -999 ? CGD HEM C 142 >ASP.C 47 76.80 17.58 15.00 75.28 18.02 16.43 76.04 17.80 15.71 2 0 13.89 -999 ? O1D HEM C 142 >LEU.C 48 76.48 23.28 13.44 78.09 23.78 12.05 77.29 23.53 12.75 3 0 10.50 -999 ? CMD HEM C 142 >SER.C 49 73.92 21.68 17.32 74.00 19.55 18.36 73.96 20.61 17.84 2 0 15.71 -999 ? O1D HEM C 142 >HIS.C 50 73.83 24.82 22.70 74.62 25.62 24.47 74.23 25.22 23.58 3 0 18.84 -999 ? CBC HEM C 142 >GLY.C 51 77.14 21.99 22.70 77.05 21.80 21.92 77.09 21.89 22.31 1 0 15.80 -999 ? O1D HEM C 142 >SER.C 52 78.12 19.53 19.95 79.08 19.97 17.78 78.60 19.75 18.86 2 0 10.99 -999 ? O1D HEM C 142 >ALA~C 53 81.31 17.57 20.52 81.37 16.06 20.68 81.34 16.82 20.60 2 0 11.90 -999 ? O1D HEM C 142 >GLN~C 54 82.61 17.05 15.27 81.55 16.68 13.53 82.08 16.86 14.40 2 0 7.56 -999 ? O1D HEM C 142 >VAL~C 55 82.27 22.37 18.03 80.65 23.82 17.67 81.46 23.10 17.85 3 0 9.76 -999 ? O1D HEM C 142 >LYS~C 56 83.80 22.03 21.46 80.51 18.91 24.38 82.16 20.47 22.92 2 0 14.88 -999 ? O1D HEM C 142 >GLY~C 57 86.81 20.23 20.00 86.49 20.97 19.78 86.65 20.60 19.89 1 0 8.46 -999 ? O1D HEM C 142 >HIS~C 58 87.01 23.68 14.91 88.09 24.77 13.48 87.55 24.22 14.20 3 0 4.44 -999 ? CBD HEM C 142 >GLY~C 59 86.82 25.56 19.67 87.39 24.98 19.64 87.11 25.27 19.66 1 0 8.55 -999 ? CMA HEM C 142 >LYS~C 60 89.70 24.39 21.80 93.92 20.39 23.72 91.81 22.39 22.76 2 0 10.33 -999 ? CMA HEM C 142 >LYS~C 61 91.92 24.11 18.67 90.70 19.71 16.44 91.31 21.91 17.56 2 0 4.73 -999 ? O2A HEM C 142 >VAL~C 62 91.24 27.69 17.54 89.57 28.60 16.42 90.41 28.14 16.98 3 0 4.15 -999 ? CHB HEM C 142 >ALA~C 63 91.82 28.91 21.12 90.96 28.46 22.28 91.39 28.68 21.70 2 0 8.49 -999 ? CMB HEM C 142 >ASP~C 64 95.33 25.62 21.41 94.57 24.66 23.12 94.95 25.14 22.26 2 0 8.42 -999 ? CMA HEM C 142 >ALA~C 65 96.25 28.61 18.06 95.66 28.30 16.70 95.96 28.46 17.38 2 0 3.81 -999 ? CMA HEM C 142 >LEU~C 66 94.02 32.52 19.71 92.72 33.53 18.32 93.37 33.02 19.01 3 0 5.10 -999 ? CMB HEM C 142 >THR~C 67 97.28 31.40 22.66 96.83 30.29 24.46 97.05 30.85 23.56 2 0 10.67 -999 ? CMB HEM C 142 >ASN~C 68 100.37 29.21 19.70 102.29 29.11 18.74 101.33 29.16 19.22 2 0 9.99 -999 ? CMA HEM C 142 >ALA~C 69 99.94 33.54 18.45 98.68 33.90 17.66 99.31 33.72 18.06 2 0 7.06 -999 ? CMB HEM C 142 >VAL~C 70 99.95 35.75 21.61 98.43 36.20 23.11 99.19 35.97 22.36 3 0 11.19 -999 ? CMB HEM C 142 >ALA~C 71 103.05 33.88 22.89 103.11 32.37 23.16 103.08 33.13 23.03 2 0 13.28 -999 ? CMB HEM C 142 >HIS.C 72 105.30 32.22 19.27 105.95 30.58 20.39 105.62 31.40 19.83 3 0 13.53 -999 ? CMB HEM C 142 >VAL~C 73 103.31 38.03 18.69 102.88 39.82 19.87 103.10 38.93 19.28 3 0 13.68 -999 ? CMB HEM C 142 >ASP~C 74 107.79 39.52 18.44 107.20 41.23 19.52 107.49 40.38 18.98 2 0 18.18 -999 ? CMB HEM C 142 >ASP~C 75 108.14 35.19 15.90 109.01 33.77 14.67 108.58 34.48 15.28 2 0 16.07 -999 ? CMB HEM C 142 >MET~C 76 103.59 35.26 13.93 100.26 37.12 15.41 101.92 36.19 14.67 2 0 9.51 -999 ? CMB HEM C 142 >PRO~C 77 104.85 36.44 9.95 104.36 34.53 10.99 104.60 35.48 10.47 3 0 12.93 -999 ? CMB HEM C 142 >ASN~C 78 108.28 31.85 12.14 108.95 29.85 12.45 108.62 30.85 12.30 2 0 15.88 -999 ? CMA HEM C 142 >ALA~C 79 104.64 30.55 14.69 104.15 31.46 15.83 104.40 31.01 15.26 2 0 11.04 -999 ? CMB HEM C 142 >LEU.C 80 100.52 31.12 12.49 99.30 31.93 14.04 99.91 31.53 13.27 3 0 6.83 -999 ? CMB HEM C 142 >SER~C 81 103.40 28.52 9.53 105.15 27.46 8.20 104.27 27.99 8.87 2 0 13.02 -999 ? CBA HEM C 142 >ALA~C 82 101.48 25.26 9.68 101.60 24.22 10.80 101.54 24.74 10.24 2 0 7.98 -999 ? O1A HEM C 142 >LEU~C 83 97.59 27.75 11.08 96.47 26.74 12.63 97.03 27.24 11.86 3 0 4.64 -999 ? CMA HEM C 142 >SER~C 84 98.80 29.46 7.02 99.99 31.43 7.58 99.40 30.44 7.30 2 0 9.66 -999 ? CMB HEM C 142 >ASP~C 85 100.75 25.45 5.19 102.31 25.22 3.80 101.53 25.33 4.49 2 0 12.38 -999 ? CBA HEM C 142 >LEU~C 86 96.40 24.01 7.30 95.00 22.51 7.88 95.70 23.26 7.59 3 0 5.28 -999 ? CBA HEM C 142 >HIS~C 87 93.36 28.24 7.51 92.63 27.72 9.42 92.99 27.98 8.47 3 0 3.46 -999 ? FE HEM C 142 >ALA~C 88 95.88 28.44 2.03 97.23 29.14 1.82 96.56 28.79 1.93 2 0 11.33 -999 ? FE HEM C 142 >HIS~C 89 98.65 25.39 0.14 100.02 26.95 -0.12 99.33 26.17 0.01 3 0 14.00 -999 ? CHA HEM C 142 >LYS.C 90 93.48 22.88 1.85 92.39 19.33 3.05 92.93 21.10 2.45 2 0 7.89 -999 ? CAD HEM C 142 >LEU.C 91 90.80 25.23 5.07 90.78 23.90 6.76 90.79 24.56 5.91 3 0 4.17 -999 ? C3D HEM C 142 >ARG.C 92 92.09 25.25 -0.78 91.47 23.08 -2.75 91.78 24.16 -1.77 2 0 11.27 -999 ? CBC HEM B 147 >VAL.C 93 88.15 29.68 3.36 87.66 29.44 5.45 87.91 29.56 4.41 3 0 4.50 -999 ? CAC HEM C 142 >ASP.C 94 86.02 33.40 0.96 86.08 35.24 -0.09 86.05 34.32 0.43 2 0 9.86 -999 ? CBC HEM B 147 >PRO~C 95 90.50 35.92 1.69 88.85 35.34 3.06 89.67 35.63 2.38 3 0 8.53 -999 ? CMC HEM C 142 >VAL~C 96 85.79 37.64 4.56 84.45 37.66 2.78 85.12 37.65 3.67 3 0 8.44 -999 ? CMC HEM C 142 >ASN~C 97 84.99 33.34 6.52 83.56 33.12 4.95 84.28 33.23 5.74 2 0 4.85 -999 ? CBC HEM C 142 >PHE~C 98 90.09 34.65 8.07 91.13 32.18 7.35 90.61 33.42 7.71 3 0 4.21 -999 ? CHC HEM C 142 >LYS~C 99 86.45 39.11 9.68 82.14 41.88 6.93 84.30 40.49 8.30 2 0 11.37 -999 ? CMC HEM C 142 >LEU~C 100 82.35 36.52 10.03 81.23 37.46 8.46 81.79 36.99 9.25 3 0 7.27 -999 ? CMC HEM C 142 >LEU~C 101 85.96 33.91 12.90 86.44 32.28 14.30 86.20 33.10 13.60 3 0 4.23 -999 ? CMC HEM C 142 >SER~C 102 87.21 37.94 14.70 89.13 38.19 13.27 88.17 38.06 13.98 2 0 5.29 -999 ? CBB HEM C 142 >HIS~C 103 81.70 40.91 15.13 80.09 41.87 16.08 80.90 41.39 15.61 3 0 12.75 -999 ? CMC HEM C 142 >CYH~C 104 82.49 36.93 17.29 80.51 36.10 15.59 81.50 36.51 16.44 2 0 9.76 -999 ? CMC HEM C 142 >LEU~C 105 87.04 36.16 18.54 88.04 34.23 18.51 87.54 35.20 18.53 3 0 6.04 -999 ? CBB HEM C 142 >LEU~C 106 85.82 41.26 19.45 87.34 42.70 19.15 86.58 41.98 19.30 3 0 11.12 -999 ? CBB HEM C 142 >VAL~C 107 81.94 39.78 21.42 79.99 39.80 20.30 80.97 39.79 20.85 3 0 13.81 -999 ? CBB HEM C 142 >THR~C 108 82.74 36.62 23.49 83.04 34.50 22.92 82.89 35.56 23.20 2 0 12.04 -999 ? CBB HEM C 142 >LEU~C 109 86.86 38.93 24.38 88.61 37.64 24.18 87.74 38.28 24.28 3 0 11.93 -999 ? CBB HEM C 142 >ALA~C 110 83.50 41.49 25.91 82.75 42.24 24.80 83.13 41.87 25.35 2 0 16.30 -999 ? CBB HEM C 142 >ALA~C 111 80.75 39.31 27.47 79.99 38.19 26.73 80.37 38.75 27.10 2 0 17.56 -999 ? CBB HEM C 142 >HIS~C 112 83.14 35.25 28.90 81.88 33.60 28.46 82.51 34.43 28.68 3 0 17.03 -999 ? CBB HEM C 142 >LEU.C 113 87.15 40.49 29.80 88.70 39.02 29.62 87.92 39.76 29.71 3 0 17.31 -999 ? CBB HEM C 142 >PRO.C 114 83.00 41.61 33.72 84.10 42.57 31.99 83.55 42.09 32.85 3 0 22.14 -999 ? CBB HEM C 142 >ALA.C 115 86.75 44.84 33.88 87.47 44.32 35.13 87.11 44.58 34.51 2 0 24.14 -999 ? CBB HEM C 142 >GLU.C 116 90.70 42.42 32.27 89.40 41.55 33.65 90.05 41.99 32.96 2 0 21.42 -999 ? CBB HEM C 142 >PHE.C 117 86.18 44.23 26.00 85.66 44.17 23.23 85.92 44.20 24.62 3 0 16.08 -999 ? CBB HEM C 142 >THR.C 118 88.28 48.90 27.85 90.02 49.28 29.10 89.15 49.09 28.47 2 0 21.54 -999 ? CBC HEM D 147 >PRO~C 119 86.84 52.42 25.82 88.14 50.68 25.30 87.49 51.55 25.56 3 0 16.70 -999 ? CBC HEM D 147 >ALA~C 120 92.00 50.77 24.42 92.89 51.45 25.45 92.44 51.11 24.94 2 0 19.42 -999 ? CBC HEM D 147 >VAL~C 121 92.11 46.98 24.95 92.22 45.67 26.69 92.16 46.32 25.82 3 0 17.67 -999 ? CBB HEM C 142 >HIS~C 122 86.83 47.13 21.64 85.27 47.16 20.23 86.05 47.14 20.94 3 0 14.74 -999 ? CMC HEM D 147 >ALA~C 123 91.22 48.49 19.88 91.66 49.93 19.90 91.44 49.21 19.89 2 0 15.70 -999 ? CBC HEM D 147 >SER~C 124 94.35 46.36 20.65 95.63 47.71 22.17 94.99 47.03 21.41 2 0 17.23 -999 ? CBB HEM C 142 >LEU~C 125 91.45 42.64 21.41 91.76 41.39 23.12 91.60 42.02 22.26 3 0 12.07 -999 ? CBB HEM C 142 >ASP~C 126 89.90 45.41 16.95 88.83 45.21 15.14 89.36 45.31 16.04 2 0 12.19 -999 ? CBB HEM C 142 >LYS~C 127 94.18 45.06 15.66 98.11 49.32 15.97 96.14 47.19 15.81 2 0 17.66 -999 ? CBB HEM C 142 >PHE~C 128 96.05 39.86 18.60 96.87 37.20 18.98 96.46 38.53 18.79 3 0 8.99 -999 ? CBB HEM C 142 >LEU~C 129 91.42 39.45 15.85 90.80 38.32 17.59 91.11 38.88 16.72 3 0 6.25 -999 ? CBB HEM C 142 >ALA~C 130 93.24 41.39 12.01 93.00 42.87 11.83 93.12 42.13 11.92 2 0 10.02 -999 ? CBB HEM C 142 >SER~C 131 97.00 40.60 12.14 97.93 42.41 13.32 97.47 41.50 12.73 2 0 11.48 -999 ? CBB HEM C 142 >VAL~C 132 96.39 36.94 12.85 95.89 35.72 14.63 96.14 36.33 13.74 3 0 5.98 -999 ? CBB HEM C 142 >SER~C 133 93.89 36.88 9.96 91.80 37.37 11.02 92.84 37.13 10.49 2 0 4.97 -999 ? CAB HEM C 142 >THR~C 134 96.45 38.45 7.61 97.26 40.44 7.36 96.86 39.45 7.48 2 0 11.15 -999 ? CAB HEM C 142 >VAL~C 135 99.06 35.81 8.49 100.46 35.55 10.17 99.76 35.68 9.33 3 0 9.61 -999 ? CAB HEM C 142 >LEU~C 136 95.39 32.74 9.02 95.63 31.34 10.64 95.51 32.04 9.83 3 0 5.08 -999 ? C3B HEM C 142 >THR.C 137 95.56 34.10 4.52 93.84 35.42 4.81 94.70 34.76 4.66 2 0 8.71 -999 ? CHC HEM C 142 >SER.C 138 98.98 35.36 3.47 100.57 34.74 5.15 99.78 35.05 4.31 2 0 12.19 -999 ? CAB HEM C 142 >LYS.C 139 99.76 32.29 1.33 103.06 28.70 5.50 101.41 30.49 3.42 2 0 13.11 -999 ? CBA HEM C 142 >TYR.C 140 94.21 32.48 0.80 92.55 31.42 2.82 93.38 31.95 1.81 3 0 9.80 -999 ? C1C HEM C 142 >ARG.C 141 95.17 35.85 -5.14 93.99 38.59 -5.87 94.58 37.22 -5.50 2 0 14.01 -999 ? CBB HEM A 142 >MET.D 1 61.93 42.81 9.90 65.76 43.74 10.02 63.84 43.27 9.96 2 0 12.74 -999 ? CBB HEM D 147 >HIS.D 2 63.36 37.47 7.49 62.64 35.51 7.47 63.00 36.49 7.48 3 0 20.76 -999 ? CBB HEM D 147 >LEU.D 3 63.65 39.38 13.61 64.72 41.19 13.51 64.18 40.29 13.56 3 0 15.96 -999 ? CBB HEM D 147 >THR.D 4 61.37 35.50 13.92 62.68 33.84 14.47 62.03 34.67 14.19 2 0 22.32 -999 ? CBB HEM D 147 >PRO~D 5 57.56 34.56 15.65 59.15 36.12 15.94 58.36 35.34 15.79 3 0 23.47 -999 ? CBB HEM D 147 >GLU~D 6 61.06 32.33 18.73 60.74 32.05 16.69 60.90 32.19 17.71 2 0 24.98 -999 ? CBB HEM D 147 >GLU~D 7 65.29 35.82 16.26 66.25 35.67 14.46 65.77 35.74 15.36 2 0 19.23 -999 ? CBB HEM D 147 >LYS~D 8 61.69 40.23 17.85 58.24 41.13 12.80 59.96 40.68 15.32 2 0 19.26 -999 ? CBB HEM D 147 >SER~D 9 60.83 39.76 21.50 58.97 38.27 21.04 59.90 39.02 21.27 2 0 22.01 -999 ? CBB HEM D 147 >ALA~D 10 64.40 39.00 22.58 65.29 37.92 21.99 64.85 38.46 22.29 2 0 19.38 -999 ? CBB HEM D 147 >VAL~D 11 65.53 42.31 21.02 65.92 42.94 18.94 65.72 42.62 19.98 3 0 14.60 -999 ? CBB HEM D 147 >THR~D 12 62.82 44.33 22.65 60.76 44.65 22.11 61.79 44.49 22.38 2 0 17.28 -999 ? CBB HEM D 147 >ALA~D 13 63.12 42.68 25.96 62.91 41.23 26.32 63.02 41.95 26.14 2 0 20.36 -999 ? CBB HEM D 147 >LEU~D 14 67.96 42.78 25.45 70.06 42.43 25.79 69.01 42.61 25.62 3 0 16.77 -999 ? CBB HEM D 147 >TRP~D 15 65.70 49.94 23.07 69.38 50.12 21.72 67.54 50.03 22.40 3 0 10.85 -999 ? CBB HEM D 147 >GLY~D 16 64.21 47.89 27.70 65.01 47.72 27.70 64.61 47.81 27.70 1 0 17.46 -999 ? CBB HEM D 147 >LYS~D 17 67.23 47.52 29.99 67.18 41.81 32.48 67.20 44.67 31.23 2 0 22.98 -999 ? CBB HEM D 147 >VAL.D 18 69.46 49.83 27.93 70.30 49.38 25.91 69.88 49.60 26.92 3 0 14.20 -999 ? CBB HEM D 147 >ASN.D 19 71.34 53.49 30.37 71.47 55.52 31.08 71.41 54.51 30.72 2 0 17.57 -999 ? CBB HEM D 147 >VAL~D 20 70.42 55.05 25.72 69.07 55.34 23.99 69.75 55.19 24.85 3 0 11.45 -999 ? CMB HEM D 147 >ASP~D 21 71.97 58.66 28.61 70.21 59.85 28.45 71.09 59.26 28.53 2 0 14.53 -999 ? CMA HEM D 147 >GLU~D 22 74.80 55.28 31.02 74.93 53.72 32.41 74.87 54.50 31.72 2 0 18.88 -999 ? CBB HEM D 147 >VAL~D 23 75.37 53.34 25.65 74.52 51.31 25.67 74.94 52.32 25.66 3 0 12.29 -999 ? CBB HEM D 147 >GLY~D 24 75.22 55.76 22.73 75.80 55.67 23.36 75.51 55.72 23.05 1 0 9.62 -999 ? CBB HEM D 147 >GLY~D 25 78.30 57.64 23.96 78.21 56.84 23.88 78.26 57.24 23.92 1 0 12.22 -999 ? C4B HEM D 147 >GLU~D 26 80.57 52.12 25.90 82.28 52.43 27.07 81.43 52.27 26.48 2 0 16.18 -999 ? CMC HEM D 147 >ALA~D 27 79.27 53.06 21.24 77.91 52.61 20.75 78.59 52.83 21.00 2 0 8.83 -999 ? CBB HEM D 147 >LEU~D 28 79.41 57.49 19.13 79.49 58.73 17.33 79.45 58.11 18.23 3 0 6.88 -999 ? C2C HEM D 147 >GLY~D 29 83.42 56.74 21.43 83.18 56.01 21.01 83.30 56.37 21.22 1 0 10.29 -999 ? CBC HEM D 147 >ARG~D 30 83.63 50.31 23.17 84.89 48.89 25.54 84.26 49.60 24.35 2 0 16.74 -999 ? CMC HEM D 147 >LEU~D 31 82.68 54.14 16.41 82.12 54.07 14.29 82.40 54.11 15.35 3 0 5.49 -999 ? CBC HEM D 147 >LEU~D 32 85.76 57.91 17.68 84.51 59.33 16.57 85.13 58.62 17.13 3 0 7.09 -999 ? CBC HEM D 147 >VAL~D 33 88.89 54.72 19.15 89.23 54.52 21.36 89.06 54.62 20.26 3 0 12.35 -999 ? CBC HEM D 147 >VAL~D 34 88.94 51.33 17.35 87.97 49.45 18.00 88.45 50.39 17.67 3 0 12.19 -999 ? CBC HEM D 147 >TYR.D 35 86.86 50.88 13.37 86.22 48.20 13.83 86.54 49.54 13.60 3 0 10.14 -999 ? CBC HEM D 147 >PRO~D 36 92.23 54.80 14.46 90.10 55.42 14.00 91.17 55.11 14.23 3 0 10.91 -999 ? CBC HEM D 147 >TYR~D 37 89.61 54.56 9.39 89.09 51.83 9.62 89.35 53.20 9.50 3 0 9.76 -999 ? CBC HEM D 147 >THR~D 38 86.09 57.53 11.35 85.21 55.81 12.43 85.65 56.67 11.89 2 0 4.78 -999 ? CBC HEM D 147 >GLN~D 39 88.52 60.08 15.21 90.37 59.87 16.21 89.44 59.98 15.71 2 0 10.77 -999 ? CBC HEM D 147 >ARG~D 40 86.46 59.75 6.85 85.91 61.67 4.35 86.19 60.71 5.60 2 0 7.13 -999 ? CMD HEM A 142 >PHE~D 41 82.44 61.32 9.02 82.58 59.67 6.80 82.51 60.49 7.91 3 0 4.38 -999 ? CAC HEM D 147 >PHE.D 42 82.71 62.92 14.37 80.77 60.94 13.98 81.74 61.93 14.17 3 0 4.71 -999 ? CMD HEM D 147 >GLU~D 43 87.44 67.28 10.74 89.20 66.42 10.03 88.32 66.85 10.39 2 0 10.86 -999 ? CMD HEM D 147 >SER~D 44 84.32 70.07 14.80 81.91 70.01 14.56 83.12 70.04 14.68 2 0 5.26 -999 ? O1D HEM D 147 >PHE~D 45 82.24 66.14 17.69 79.62 65.47 16.95 80.93 65.80 17.32 3 0 5.85 -999 ? O1D HEM D 147 >GLY.D 46 87.37 69.14 19.21 87.27 68.37 18.79 87.32 68.75 19.00 1 0 11.77 -999 ? O1D HEM D 147 >ASP.D 47 90.89 67.40 21.82 92.50 66.10 22.13 91.70 66.75 21.98 2 0 17.74 -999 ? O1D HEM D 147 >LEU.D 48 88.93 63.00 18.62 86.84 63.36 18.48 87.88 63.18 18.55 3 0 11.31 -999 ? CBC HEM D 147 >SER.D 49 93.68 62.75 19.94 94.63 64.13 21.72 94.15 63.44 20.83 2 0 18.26 -999 ? CBC HEM D 147 >THR.D 50 93.57 59.92 22.48 94.83 60.99 23.91 94.20 60.45 23.19 2 0 18.92 -999 ? CBC HEM D 147 >PRO~D 51 93.17 55.79 23.70 91.84 57.60 23.58 92.50 56.70 23.64 3 0 16.81 -999 ? CBC HEM D 147 >ASP~D 52 91.67 59.49 28.05 92.62 57.73 28.68 92.14 58.61 28.36 2 0 20.78 -999 ? CBC HEM D 147 >ALA~D 53 90.13 62.52 24.95 91.20 63.20 24.11 90.66 62.86 24.53 2 0 17.16 -999 ? CBC HEM D 147 >VAL~D 54 87.57 60.70 22.83 87.72 59.43 21.05 87.65 60.07 21.94 3 0 12.64 -999 ? CBC HEM D 147 >MET~D 55 85.75 58.87 25.60 85.48 56.02 24.33 85.61 57.44 24.97 2 0 13.72 -999 ? CBC HEM D 147 >GLY.D 56 85.25 62.02 27.74 85.28 62.12 26.97 85.26 62.07 27.35 1 0 17.27 -999 ? CBD HEM D 147 >ASN.D 57 85.10 64.36 23.52 84.56 66.00 22.27 84.83 65.18 22.89 2 0 11.68 -999 ? O1D HEM D 147 >PRO~D 58 82.04 67.76 26.15 81.66 65.63 25.54 81.85 66.69 25.85 3 0 13.29 -999 ? O1D HEM D 147 >LYS~D 59 80.14 66.31 21.96 82.65 71.53 20.19 81.40 68.92 21.08 2 0 9.33 -999 ? O1D HEM D 147 >VAL~D 60 80.97 62.65 21.43 82.77 61.37 21.37 81.87 62.01 21.40 3 0 10.41 -999 ? CBD HEM D 147 >LYS~D 61 78.59 61.67 24.22 80.79 61.67 29.55 79.69 61.67 26.89 2 0 17.24 -999 ? CBD HEM D 147 >ALA~D 62 75.75 63.98 23.10 75.87 65.50 23.14 75.81 64.74 23.12 2 0 9.74 -999 ? CBD HEM D 147 >HIS~D 63 76.64 62.80 17.12 75.92 62.34 15.23 76.28 62.57 16.18 3 0 4.28 -999 ? C4D HEM D 147 >GLY~D 64 75.95 59.29 20.70 75.36 59.88 20.84 75.66 59.58 20.77 1 0 8.49 -999 ? N B HEM D 147 >LYS~D 65 72.74 59.92 22.61 68.72 60.74 25.62 70.73 60.33 24.12 2 0 11.64 -999 ? CMA HEM D 147 >LYS~D 66 71.20 61.37 19.40 74.39 65.85 18.06 72.80 63.61 18.73 2 0 4.91 -999 ? O2D HEM D 147 >VAL~D 67 72.36 58.41 17.20 74.29 57.93 16.26 73.32 58.17 16.73 3 0 3.84 -999 ? C1B HEM D 147 >LEU~D 68 71.92 55.44 20.95 72.54 53.39 21.22 72.23 54.41 21.09 3 0 7.49 -999 ? CBB HEM D 147 >GLY~D 69 67.78 57.71 20.23 68.17 57.41 19.48 67.97 57.56 19.85 1 0 7.44 -999 ? CMA HEM D 147 >ALA~D 70 67.22 57.42 16.44 67.93 58.20 15.37 67.58 57.81 15.91 2 0 3.85 -999 ? CMA HEM D 147 >PHE~D 71 69.85 51.86 17.06 70.11 49.12 16.80 69.98 50.49 16.93 3 0 5.39 -999 ? CBB HEM D 147 >SER~D 72 65.79 53.19 19.50 66.47 53.46 21.81 66.13 53.32 20.65 2 0 9.70 -999 ? CMB HEM D 147 >ASP~D 73 62.96 56.15 16.77 62.74 57.60 18.27 62.85 56.87 17.52 2 0 8.85 -999 ? CMA HEM D 147 >GLY~D 74 63.54 52.21 14.54 63.45 52.07 15.36 63.49 52.14 14.95 1 0 8.21 -999 ? CMB HEM D 147 >LEU~D 75 64.00 49.29 18.38 66.01 48.53 18.30 65.01 48.91 18.34 3 0 10.28 -999 ? CBB HEM D 147 >ALA~D 76 59.56 50.42 17.48 59.17 51.72 18.12 59.37 51.07 17.80 2 0 13.16 -999 ? CMB HEM D 147 >HIS~D 77 58.32 52.28 13.56 57.39 53.88 14.57 57.86 53.08 14.06 3 0 13.18 -999 ? CMB HEM D 147 >LEU.D 78 61.32 45.49 13.81 63.04 45.21 15.07 62.18 45.35 14.44 3 0 13.54 -999 ? CBB HEM D 147 >ASP.D 79 57.30 45.85 10.41 57.36 43.76 10.77 57.33 44.81 10.59 2 0 18.38 -999 ? CMB HEM D 147 >ASN.D 80 58.09 50.55 8.05 58.16 51.58 6.15 58.12 51.06 7.10 2 0 15.20 -999 ? CMB HEM D 147 >LEU~D 81 64.10 49.56 9.06 64.82 48.60 10.84 64.46 49.08 9.95 3 0 10.04 -999 ? CMB HEM D 147 >LYS~D 82 63.13 51.83 5.30 64.91 48.16 2.11 64.02 49.99 3.70 2 0 14.99 -999 ? CAB HEM D 147 >GLY~D 83 60.31 54.23 6.18 60.96 54.09 6.63 60.63 54.16 6.41 1 0 12.82 -999 ? CMB HEM D 147 >THR~D 84 61.61 55.26 9.61 61.37 54.41 11.68 61.49 54.83 10.64 2 0 9.63 -999 ? CMB HEM D 147 >PHE.D 85 66.27 54.53 9.76 66.51 53.63 12.41 66.39 54.08 11.08 3 0 5.32 -999 ? CMB HEM D 147 >ALA~D 86 64.38 57.58 4.68 63.11 57.61 3.86 63.74 57.59 4.27 2 0 12.32 -999 ? CMB HEM D 147 >THR~D 87 64.88 61.16 5.81 63.44 62.64 6.54 64.16 61.90 6.18 2 0 8.58 -999 ? O1A HEM D 147 >LEU~D 88 68.01 59.43 9.04 68.33 60.25 11.02 68.17 59.84 10.03 3 0 4.50 -999 ? CMA HEM D 147 >SER~D 89 69.26 58.33 4.71 69.49 56.74 2.89 69.38 57.54 3.80 2 0 10.52 -999 ? C2B HEM D 147 >GLU~D 90 66.55 61.64 1.32 64.92 62.91 1.08 65.73 62.27 1.20 2 0 12.44 -999 ? O1A HEM D 147 >LEU~D 91 70.00 63.70 6.50 70.60 65.13 8.04 70.30 64.42 7.27 3 0 5.21 -999 ? CBA HEM D 147 >HIS~D 92 73.43 60.05 7.65 73.15 60.21 9.71 73.29 60.13 8.68 3 0 3.46 -999 ? FE HEM D 147 >CYH~D 93 74.18 61.08 1.74 73.75 60.41 -0.94 73.96 60.75 0.40 2 0 12.73 -999 ? CHD HEM D 147 >ASP~D 94 71.86 64.88 0.02 71.29 63.58 -1.56 71.57 64.23 -0.77 2 0 14.12 -999 ? CBA HEM D 147 >LYS.D 95 74.26 66.68 3.50 70.08 69.53 2.00 72.17 68.10 2.75 2 0 10.60 -999 ? O2A HEM D 147 >LEU.D 96 76.44 63.97 6.80 75.44 64.73 8.56 75.94 64.35 7.68 3 0 4.15 -999 ? C3D HEM D 147 >HIS.D 97 79.07 64.68 1.51 78.07 66.15 0.44 78.57 65.42 0.98 3 0 10.22 -999 ? CMD HEM D 147 >VAL.D 98 78.98 59.61 5.04 78.51 59.54 7.20 78.75 59.57 6.12 3 0 5.11 -999 ? CAC HEM D 147 >ASP.D 99 81.62 56.00 3.27 82.04 54.15 2.41 81.83 55.07 2.84 2 0 7.74 -999 ? CBC HEM A 142 >PRO~D 100 76.75 54.00 2.22 77.98 54.30 4.12 77.37 54.15 3.17 3 0 8.76 -999 ? CMC HEM D 147 >GLU~D 101 82.50 50.03 5.07 81.68 48.14 5.02 82.09 49.09 5.05 2 0 10.64 -999 ? CMC HEM D 147 >ASN~D 102 80.61 54.95 8.61 82.44 55.59 7.82 81.53 55.27 8.21 2 0 4.50 -999 ? CBC HEM D 147 >PHE~D 103 75.36 53.82 8.13 74.81 56.35 7.16 75.09 55.08 7.64 3 0 4.73 -999 ? CHC HEM D 147 >ARG~D 104 77.51 47.87 5.94 75.28 48.79 3.93 76.40 48.33 4.93 2 0 10.62 -999 ? CAB HEM D 147 >LEU~D 105 82.33 50.48 11.37 84.19 50.13 10.31 83.26 50.31 10.84 3 0 7.32 -999 ? CMC HEM D 147 >LEU~D 106 78.19 52.55 13.97 77.47 53.71 15.63 77.83 53.13 14.80 3 0 4.14 -999 ? CMC HEM D 147 >GLY~D 107 76.56 48.25 14.12 77.40 48.27 14.29 76.98 48.26 14.21 1 0 6.68 -999 ? CBB HEM D 147 >ASN~D 108 80.50 45.35 14.24 79.92 44.21 12.60 80.21 44.78 13.42 2 0 11.70 -999 ? CMC HEM D 147 >VAL~D 109 80.73 48.17 17.78 82.08 49.89 17.73 81.40 49.03 17.76 3 0 9.54 -999 ? CMC HEM D 147 >LEU~D 110 76.02 49.06 18.58 74.14 49.69 19.56 75.08 49.38 19.07 3 0 7.32 -999 ? CBB HEM D 147 >VAL~D 111 77.03 44.65 19.40 76.42 43.00 18.05 76.73 43.82 18.72 3 0 11.81 -999 ? CBB HEM D 147 >CYH~D 112 80.31 44.64 21.32 82.38 44.05 19.53 81.35 44.35 20.43 2 0 14.64 -999 ? CMC HEM D 147 >VAL~D 113 79.01 47.28 23.74 79.05 49.49 23.62 79.03 48.39 23.68 3 0 12.97 -999 ? CBB HEM D 147 >LEU~D 114 74.67 45.05 23.48 73.13 46.39 22.82 73.90 45.72 23.15 3 0 12.48 -999 ? CBB HEM D 147 >ALA~D 115 77.84 42.20 25.12 78.77 41.56 24.08 78.31 41.88 24.60 2 0 17.11 -999 ? CBB HEM D 147 >HIS~D 116 81.93 45.74 28.18 83.29 46.38 29.63 82.61 46.06 28.90 3 0 19.70 -999 ? CBB HEM D 147 >HIS~D 117 75.46 47.48 29.42 74.27 48.51 30.80 74.86 48.00 30.11 3 0 17.56 -999 ? CBB HEM D 147 >PHE~D 118 72.96 43.52 28.54 71.35 45.75 28.44 72.16 44.63 28.49 3 0 17.42 -999 ? CBB HEM D 147 >GLY~D 119 77.56 39.77 29.93 76.88 39.82 29.47 77.22 39.79 29.70 1 0 21.86 -999 ? CBB HEM C 142 >LYS~D 120 76.09 36.28 29.94 73.10 34.10 33.48 74.60 35.19 31.71 2 0 26.50 -999 ? CBB HEM C 142 >GLU~D 121 70.71 38.88 30.55 69.67 40.64 30.97 70.19 39.76 30.76 2 0 21.93 -999 ? CBB HEM D 147 >PHE.D 122 74.73 40.25 24.01 74.29 41.43 21.48 74.51 40.84 22.75 3 0 15.87 -999 ? CBB HEM D 147 >THR.D 123 73.60 34.93 24.47 71.69 34.29 25.33 72.64 34.61 24.90 2 0 21.55 -999 ? CBC HEM C 142 >PRO~D 124 75.84 32.06 22.15 74.42 33.74 21.72 75.13 32.90 21.94 3 0 16.60 -999 ? CBC HEM C 142 >PRO~D 125 70.67 31.70 21.17 71.51 33.56 20.19 71.09 32.63 20.68 3 0 18.28 -999 ? CBC HEM C 142 >VAL~D 126 70.32 37.25 21.24 69.83 38.16 23.28 70.08 37.71 22.26 3 0 18.39 -999 ? CBB HEM D 147 >GLN~D 127 75.79 38.53 18.46 77.69 37.61 18.38 76.74 38.07 18.42 2 0 14.00 -999 ? CMC HEM C 142 >ALA~D 128 72.23 36.78 16.20 71.78 35.33 16.10 72.00 36.06 16.15 2 0 15.73 -999 ? CBC HEM C 142 >ALA~D 129 68.89 38.72 16.42 67.90 38.51 17.56 68.40 38.62 16.99 2 0 16.46 -999 ? CBB HEM D 147 >TYR~D 130 70.79 42.95 19.43 69.05 44.25 21.18 69.92 43.60 20.31 3 0 12.45 -999 ? CBB HEM D 147 >GLN~D 131 75.12 39.85 14.77 76.80 41.13 14.64 75.96 40.49 14.70 2 0 13.26 -999 ? CBB HEM D 147 >LYS~D 132 69.96 41.04 11.97 66.48 35.75 11.43 68.22 38.40 11.70 2 0 19.15 -999 ? CBC HEM C 142 >VAL~D 133 68.77 44.40 13.43 67.54 44.86 15.25 68.16 44.63 14.34 3 0 10.23 -999 ? CBB HEM D 147 >VAL~D 134 72.06 46.30 12.94 73.68 45.83 14.39 72.87 46.07 13.66 3 0 7.66 -999 ? CBB HEM D 147 >ALA~D 135 72.30 45.03 9.35 72.26 43.56 8.94 72.28 44.29 9.14 2 0 11.22 -999 ? CBB HEM D 147 >GLY~D 136 68.66 46.07 8.84 69.33 46.54 9.11 69.00 46.30 8.97 1 0 9.94 -999 ? CBB HEM D 147 >VAL~D 137 69.36 49.57 10.16 69.18 50.57 12.11 69.27 50.07 11.14 3 0 5.66 -999 ? CBB HEM D 147 >ALA~D 138 72.55 50.04 8.03 73.81 49.19 8.15 73.18 49.61 8.09 2 0 6.99 -999 ? CAB HEM D 147 >ASN~D 139 70.06 47.61 4.55 71.51 46.02 4.47 70.79 46.81 4.51 2 0 11.96 -999 ? CAB HEM D 147 >ALA~D 140 67.71 51.31 5.63 66.84 51.24 6.87 67.28 51.28 6.25 2 0 9.08 -999 ? CMB HEM D 147 >LEU~D 141 71.05 54.36 7.45 71.04 55.55 9.23 71.05 54.95 8.34 3 0 4.99 -999 ? CAB HEM D 147 >ALA~D 142 72.06 53.37 2.98 72.90 52.11 2.80 72.48 52.74 2.89 2 0 10.19 -999 ? CAB HEM D 147 >HIS.D 143 66.64 52.10 0.53 65.39 51.50 -1.04 66.02 51.80 -0.26 3 0 15.14 -999 ? CMB HEM D 147 >LYS.D 144 68.64 56.75 -0.34 63.32 58.08 -0.35 65.98 57.42 -0.34 2 0 15.78 -999 ? CMB HEM D 147 >TYR.D 145 73.91 56.61 0.41 74.82 57.69 2.80 74.37 57.15 1.61 3 0 10.37 -999 ? N C HEM D 147 >HIS.D 146 71.58 60.07 -5.16 71.64 62.12 -4.71 71.61 61.10 -4.93 3 0 16.31 -999 ? CBC HEM A 142