REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-FEB-07 2P0N COMPND HYPOTHETICAL PROTEIN NMB1532; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; SOURCE 3 ORGANISM_TAXID: 122586; SOURCE 4 STRAIN: MC58; SOURCE 5 GENE: NMB1532; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR J.OSIPIUK,H.LI,M.BARGASSA,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 17 13 HET MSE A 34 13 HET MSE A 146 13 HET MSE A 163 8 HET MSE B 17 13 HET MSE B 34 13 HET MSE B 146 8 HET MSE B 163 8 HET MN A 604 1 HET MN A 605 1 HET MN B 606 1 HET MN B 607 1 HET CL A 608 1 HET CL B 609 1 HET BME A 601 4 HET BME B 602 4 HET GOL B 603 6 SITE 1 AC1 6 HIS A 22 HIS A 66 GLU A 70 GLU A 140 SITE 1 AC2 6 GLU A 70 HIS A 96 HIS A 136 GLU A 140 SITE 1 AC3 6 GLU B 70 HIS B 96 HIS B 136 GLU B 140 SITE 1 AC4 6 HIS B 22 HIS B 66 GLU B 70 GLU B 140 SITE 1 AC5 7 HIS A 66 HIS A 67 GLU A 70 HIS A 136 SITE 1 AC6 7 HIS B 66 HIS B 67 GLU B 70 HIS B 136 SITE 1 AC7 5 CYS A 21 TYR A 58 ALA A 62 ARG A 167 SITE 1 AC8 4 CYS B 21 LYS B 24 TYR B 58 HOH B 787 SITE 1 AC9 7 ILE A 139 HOH A 628 ALA B 131 ASP B 134 >VAL.A 9 11.77 42.37 9.24 10.39 44.17 9.26 11.08 43.27 9.25 3 0 10.64 -999 ? C2 BME A 601 >THR.A 10 13.10 42.14 12.84 15.10 41.47 13.33 14.10 41.81 13.08 2 0 12.71 -999 ? C2 BME A 601 >PHE.A 11 11.74 44.01 17.67 8.98 44.14 18.15 10.36 44.08 17.91 3 0 7.28 -999 ? O1 BME A 601 >ALA.A 12 17.26 44.50 14.80 18.08 43.34 14.19 17.67 43.92 14.49 2 0 15.24 -999 ? C2 BME A 601 >GLU~A 13 16.66 45.80 10.16 16.30 43.75 10.43 16.48 44.78 10.30 2 0 14.48 -999 ? C2 BME A 601 >PRO~A 14 15.58 50.13 15.48 14.19 48.76 14.33 14.89 49.44 14.90 3 0 12.82 -999 ? MN MN A 604 >ILE~A 15 13.30 52.76 11.49 13.60 54.20 11.36 13.45 53.48 11.43 3 0 10.71 -999 ? MN MN A 604 >GLU~A 16 13.57 48.33 8.05 14.78 46.83 7.14 14.17 47.58 7.59 2 0 14.76 -999 ? S2 BME A 601 >MET?A 17 9.57 47.38 12.49 9.88 44.07 13.11 9.73 45.73 12.80 2 0 7.51 -999 ? C2 BME A 601 >LEU~A 18 8.39 52.00 13.45 9.02 52.71 15.41 8.71 52.36 14.43 3 0 5.98 -999 ? MN MN A 604 >TYR~A 19 8.27 52.26 7.85 9.08 54.84 7.01 8.67 53.55 7.43 3 0 9.00 -999 ? MN MN A 604 >ALA~A 20 5.75 47.12 9.54 6.62 45.86 9.91 6.19 46.49 9.72 2 0 6.78 -999 ? S2 BME A 601 >CYH~A 21 3.34 47.98 12.34 4.26 47.15 14.87 3.80 47.57 13.60 2 0 -2.28 -999 ? S2 BME A 601s >HIS~A 22 3.18 53.06 10.64 3.66 54.63 11.95 3.42 53.85 11.29 3 0 -3.40 -999 ? MN MN A 604s >GLY~A 23 1.32 48.34 7.45 1.06 48.38 8.26 1.19 48.36 7.85 1 0 8.40 -999 ? S2 BME A 601 >LYS~A 24 -0.91 46.54 9.97 2.66 42.32 12.44 0.88 44.43 11.20 2 0 4.08 -999 ? C2 BME A 601 >VAL~A 25 -2.56 49.80 11.08 -1.99 51.53 12.27 -2.27 50.67 11.67 3 0 7.08 -999 ? CL CL A 608 >ARG~A 26 -0.69 52.60 5.29 -0.15 55.65 5.60 -0.42 54.13 5.45 2 0 9.60 -999 ? MN MN A 604 >ARG~A 27 -3.68 43.51 6.20 -5.32 41.74 8.07 -4.50 42.62 7.14 2 0 11.42 -999 ? S2 BME A 601 >PHE~A 28 -6.17 45.72 11.50 -5.16 43.17 12.10 -5.66 44.44 11.80 3 0 9.03 -999 ? S2 BME A 601 >CYH~A 29 -8.10 50.91 9.05 -6.68 52.72 10.63 -7.39 51.81 9.84 2 0 9.71 -999 ? CL CL A 608 >GLY~A 30 -8.98 49.82 5.50 -9.25 49.53 6.25 -9.11 49.68 5.87 1 0 15.40 -999 ? CL CL A 608 >GLN~A 31 -9.90 45.15 7.07 -9.23 43.46 8.15 -9.56 44.30 7.61 2 0 13.98 -999 ? S2 BME A 601 >VAL~A 32 -12.88 49.71 9.41 -12.38 50.65 11.33 -12.63 50.18 10.37 3 0 15.69 -999 ? CL CL A 608 >ALA~A 33 -13.47 52.02 6.43 -12.39 52.58 5.50 -12.93 52.30 5.97 2 0 17.18 -999 ? CL CL A 608 >MET?A 34 -15.42 49.19 4.69 -12.99 47.10 1.84 -14.21 48.14 3.27 2 0 20.63 -999 ? S2 BME A 601 >LEU~A 35 -17.09 48.06 9.17 -15.86 46.68 10.30 -16.47 47.37 9.73 3 0 19.90 -999 ? S2 BME A 601 >SER~A 36 -20.55 50.27 7.47 -20.40 52.14 8.97 -20.47 51.20 8.22 2 0 22.84 -999 ? CL CL A 608 >ASP~A 37 -20.38 49.92 2.66 -20.55 51.94 2.14 -20.46 50.93 2.40 2 0 25.83 -999 ? CL CL A 608 >TYR~A 38 -19.15 43.63 4.59 -19.32 40.84 4.29 -19.24 42.24 4.44 3 0 24.60 -999 ? S2 BME A 601 >ILE~A 39 -22.70 46.18 8.52 -22.46 46.14 9.90 -22.58 46.16 9.21 3 0 25.87 -999 ? S2 BME A 601 >ALA~A 40 -25.59 47.36 5.27 -25.56 48.74 4.67 -25.57 48.05 4.97 2 0 29.67 -999 ? CL CL A 608 >GLU~A 41 -23.83 46.41 0.54 -22.24 46.41 -0.85 -23.03 46.41 -0.16 2 0 29.61 -999 ? S2 BME A 601 >ASN~A 42 -23.24 41.26 4.00 -22.40 41.46 2.08 -22.82 41.36 3.04 2 0 28.57 -999 ? S2 BME A 601 >GLY~A 43 -25.70 42.22 7.68 -24.92 42.27 7.40 -25.31 42.24 7.54 1 0 29.48 -999 ? S2 BME A 601 >CYH.A 44 -23.50 41.83 10.75 -22.38 42.24 13.24 -22.94 42.03 12.00 2 0 25.03 -999 ? C1 BME A 601 >ASN~A 45 -22.70 37.87 8.15 -21.07 38.55 6.95 -21.89 38.21 7.55 2 0 26.07 -999 ? S2 BME A 601 >GLN~A 46 -18.88 33.57 11.52 -18.43 34.31 13.48 -18.65 33.94 12.50 2 0 23.09 -999 ? C1 BME A 601 >ILE~A 47 -17.41 37.66 7.05 -17.11 37.43 5.79 -17.26 37.54 6.42 3 0 23.21 -999 ? S2 BME A 601 >VAL~A 48 -18.07 40.90 10.23 -19.50 42.50 10.07 -18.79 41.70 10.15 3 0 22.32 -999 ? S2 BME A 601 >LEU~A 49 -18.77 38.40 14.36 -20.75 38.97 15.14 -19.76 38.68 14.75 3 0 22.75 -999 ? C1 BME A 601 >GLN~A 50 -14.00 36.74 10.68 -12.22 35.79 9.92 -13.11 36.26 10.30 2 0 18.16 -999 ? C1 BME A 601 >THR~A 51 -13.11 40.84 11.29 -13.34 41.71 9.31 -13.22 41.28 10.30 2 0 17.46 -999 ? S2 BME A 601 >ILE~A 52 -15.39 43.73 14.59 -16.86 43.88 14.43 -16.12 43.80 14.51 3 0 18.60 -999 ? C1 BME A 601 >ARG~A 53 -12.36 37.09 18.31 -14.35 36.55 20.61 -13.35 36.82 19.46 2 0 18.39 -999 ? C1 BME A 601 >GLN~A 54 -9.17 38.77 13.33 -9.41 38.11 11.32 -9.29 38.44 12.32 2 0 14.34 -999 ? C1 BME A 601 >ILE~A 55 -10.36 45.49 13.95 -10.95 46.37 13.04 -10.66 45.93 13.50 3 0 13.34 -999 ? S2 BME A 601 >ALA~A 56 -10.00 44.91 18.30 -11.30 44.53 19.04 -10.65 44.72 18.67 2 0 13.66 -999 ? C1 BME A 601 >GLN~A 57 -5.61 40.45 19.17 -5.50 40.19 21.27 -5.56 40.32 20.22 2 0 9.37 -999 ? C1 BME A 601 >TYR~A 58 -3.46 45.81 15.49 -1.06 47.20 15.11 -2.26 46.50 15.30 3 0 -4.88 -999 ? S2 BME A 601s >PHE~A 59 -6.57 49.40 16.71 -5.70 50.05 14.11 -6.14 49.73 15.41 3 0 9.30 -999 ? CL CL A 608 >ASN~A 60 -7.52 45.83 22.75 -9.56 46.47 22.75 -8.54 46.15 22.75 2 0 13.23 -999 ? C1 BME A 601 >VAL~A 61 -3.14 45.08 22.61 -3.28 42.92 23.20 -3.21 44.00 22.91 3 0 7.71 -999 ? O1 BME A 601 >ALA~A 62 -0.61 45.64 19.79 -0.68 44.97 18.47 -0.64 45.31 19.13 2 0 -3.33 -999 ? C1 BME A 601s >ALA~A 63 -1.18 49.29 19.00 -2.43 50.00 18.46 -1.81 49.65 18.73 2 0 7.13 -999 ? CL CL A 608 >PRO~A 64 -2.67 49.68 23.16 -0.79 50.17 21.98 -1.73 49.92 22.57 3 0 8.93 -999 ? C1 BME A 601 >LEU~A 65 3.13 47.13 22.25 2.94 45.61 23.80 3.03 46.37 23.03 3 0 5.32 -999 ? O1 BME A 601 >HIS~A 66 3.21 51.23 16.81 3.87 52.43 15.22 3.54 51.83 16.02 3 0 3.42 -999 ? MN MN A 604s >HIS~A 67 0.35 54.22 20.29 -1.10 54.30 18.77 -0.38 54.26 19.53 3 0 -4.40 -999 ? CL CL A 608s >GLU~A 68 5.73 51.66 25.85 5.32 49.97 27.08 5.52 50.82 26.47 2 0 10.93 -999 ? O1 BME A 601 >ASP~A 69 7.88 51.22 19.98 7.64 49.14 20.25 7.76 50.18 20.12 2 0 7.42 -999 ? O1 BME A 601 >GLU~A 70 6.20 55.25 17.70 4.45 55.72 16.64 5.33 55.49 17.17 2 0 -2.54 -999 ? MN MN A 604s >GLU~A 71 4.56 57.67 23.22 2.91 58.15 24.47 3.74 57.91 23.84 2 0 7.91 -999 ? MN MN A 605 >GLU~A 72 8.16 54.29 26.80 8.10 55.96 28.07 8.13 55.12 27.43 2 0 12.86 -999 ? MN MN A 605 >ASN~A 73 12.56 53.31 22.50 12.18 52.20 24.34 12.37 52.75 23.42 2 0 13.47 -999 ? MN MN A 605 >PHE~A 74 11.59 56.31 16.73 12.14 57.65 14.39 11.87 56.98 15.56 3 0 8.88 -999 ? MN MN A 604 >PHE~A 75 8.51 60.03 19.19 6.27 59.59 17.55 7.39 59.81 18.37 3 0 5.80 -999 ? MN MN A 605 >PRO~A 76 12.23 59.14 23.87 13.00 60.19 22.04 12.61 59.66 22.95 3 0 12.21 -999 ? MN MN A 605 >LEU~A 77 16.62 57.57 20.05 18.49 56.72 19.48 17.56 57.15 19.77 3 0 15.36 -999 ? MN MN A 604 >LEU~A 78 13.91 60.88 16.66 13.31 61.74 14.77 13.61 61.31 15.72 3 0 11.89 -999 ? MN MN A 605 >LEU~A 79 14.41 64.63 20.29 12.39 65.35 19.91 13.40 64.99 20.10 3 0 12.68 -999 ? C1 GOL B 603 >GLN~A 80 19.01 62.01 22.30 19.66 60.13 23.07 19.34 61.07 22.69 2 0 18.61 -999 ? MN MN A 605 >TYR~A 81 21.25 61.48 16.87 23.18 60.31 18.55 22.22 60.90 17.71 3 0 20.10 -999 ? MN MN A 604 >ALA~A 82 17.31 65.77 15.13 16.53 64.91 14.16 16.92 65.34 14.65 2 0 13.80 -999 ? O2 GOL B 603 >PRO.A 83 18.36 69.01 17.80 16.48 67.93 17.22 17.42 68.47 17.51 3 0 14.33 -999 ? C1 GOL B 603 >GLN.A 84 15.04 69.24 12.61 16.95 68.26 12.76 16.00 68.75 12.68 2 0 12.99 -999 ? O2 GOL B 603 >ALA~A 85 11.62 67.36 15.14 11.92 65.86 14.96 11.77 66.61 15.05 2 0 9.47 -999 ? C3 GOL B 603 >GLN~A 86 10.68 69.74 20.94 11.12 68.03 22.10 10.90 68.89 21.52 2 0 11.07 -999 ? C1 GOL B 603 >GLU~A 87 7.70 72.78 18.03 7.03 72.92 20.00 7.37 72.85 19.01 2 0 6.78 -999 ? O1 GOL B 603 >SER~A 88 6.33 67.41 15.47 7.25 67.93 13.23 6.79 67.67 14.35 2 0 4.20 -999 ? C3 GOL B 603 >VAL~A 89 7.06 64.88 18.21 8.73 63.81 19.10 7.89 64.34 18.65 3 0 8.68 -999 ? C3 GOL B 603 >ASP~A 90 5.32 68.36 21.17 7.09 68.49 22.34 6.20 68.43 21.76 2 0 8.93 -999 ? C1 GOL B 603 >GLU~A 91 0.70 67.61 16.19 -1.02 68.27 17.25 -0.16 67.94 16.72 2 0 5.92 -999 ? C1 GOL B 603 >LEU~A 92 3.47 62.47 17.02 3.89 62.31 14.90 3.68 62.39 15.96 3 0 5.23 -999 ? MN MN A 605 >LEU~A 93 3.29 63.12 22.43 5.19 62.12 22.85 4.24 62.62 22.64 3 0 8.21 -999 ? MN MN A 605 >ARG~A 94 -0.58 68.78 21.39 1.97 70.41 20.81 0.69 69.60 21.10 2 0 6.60 -999 ? C1 GOL B 603 >GLN~A 95 -2.08 64.08 16.74 -1.36 64.23 14.73 -1.72 64.16 15.74 2 0 6.65 -999 ? C3 GOL B 603 >HIS~A 96 0.59 58.54 20.35 2.20 57.89 19.15 1.40 58.22 19.75 3 0 -3.41 -999 ? MN MN A 605s >ILE~A 97 -4.33 61.79 24.03 -4.24 62.43 25.30 -4.29 62.11 24.66 3 0 11.51 -999 ? MN MN A 605 >GLY~A 98 -6.79 61.25 20.29 -6.32 60.57 20.44 -6.56 60.91 20.37 1 0 10.67 -999 ? MN MN A 605 >LEU~A 99 -4.65 57.36 18.32 -3.62 57.88 16.49 -4.14 57.62 17.41 3 0 6.07 -999 ? CL CL A 608 >HIS~A 100 -4.62 56.01 23.20 -2.61 55.48 22.88 -3.61 55.75 23.04 3 0 8.88 -999 ? CL CL A 608 >ASP~A 101 -10.28 59.57 22.50 -9.46 60.36 24.30 -9.87 59.96 23.40 2 0 14.47 -999 ? MN MN A 605 >ASN~A 102 -10.29 57.70 17.47 -10.13 59.75 17.06 -10.21 58.72 17.27 2 0 12.24 -999 ? CL CL A 608 >TRP~A 103 -8.87 50.94 21.19 -10.72 48.76 18.46 -9.80 49.85 19.82 3 0 13.04 -999 ? CL CL A 608 >ALA~A 104 -12.51 53.62 22.46 -12.36 54.50 23.69 -12.44 54.06 23.07 2 0 15.83 -999 ? CL CL A 608 >ALA~A 105 -15.38 54.89 20.37 -15.49 56.26 19.70 -15.44 55.57 20.03 2 0 17.22 -999 ? CL CL A 608 >VAL~A 106 -14.92 52.25 17.67 -13.69 51.99 15.85 -14.30 52.12 16.76 3 0 15.91 -999 ? CL CL A 608 >SER~A 107 -14.58 49.59 20.39 -13.79 50.81 22.29 -14.19 50.20 21.34 2 0 17.07 -999 ? CL CL A 608 >ALA~A 108 -17.92 50.65 21.89 -18.27 51.97 22.49 -18.09 51.31 22.19 2 0 20.95 -999 ? CL CL A 608 >GLU~A 109 -19.48 52.51 17.23 -21.47 52.95 17.83 -20.47 52.73 17.53 2 0 22.92 -999 ? CL CL A 608 >PHE~A 110 -15.74 46.87 16.94 -14.14 47.51 14.73 -14.94 47.19 15.84 3 0 17.56 -999 ? S2 BME A 601 >ALA~A 111 -19.42 45.71 21.50 -19.08 46.37 22.86 -19.25 46.04 22.18 2 0 22.16 -999 ? C1 BME A 601 >LYS~A 112 -22.90 46.94 20.43 -23.03 53.11 20.55 -22.96 50.03 20.49 2 0 24.85 -999 ? CL CL A 608 >LEU~A 113 -21.63 45.06 16.08 -21.76 46.29 14.34 -21.69 45.67 15.21 3 0 24.12 -999 ? C1 BME A 601 >GLU~A 114 -19.10 41.71 19.03 -17.20 41.71 19.98 -18.15 41.71 19.50 2 0 19.73 -999 ? C1 BME A 601 >ALA~A 115 -24.52 42.26 21.58 -24.59 43.36 22.60 -24.55 42.81 22.09 2 0 27.34 -999 ? C1 BME A 601 >ASP~A 116 -27.84 44.25 19.33 -29.63 44.62 18.19 -28.74 44.43 18.76 2 0 31.90 -999 ? C1 BME A 601 >ASN.A 117 -26.22 40.51 14.77 -24.81 39.30 15.85 -25.52 39.90 15.31 2 0 27.48 -999 ? C1 BME A 601 >ALA.A 118 -29.25 44.12 14.08 -30.74 43.87 14.44 -30.00 44.00 14.26 2 0 33.13 -999 ? C1 BME A 601 >TYR.A 119 -25.91 48.64 16.91 -24.81 51.15 17.51 -25.36 49.89 17.21 3 0 27.19 -999 ? CL CL A 608 >VAL.A 120 -26.70 49.97 12.85 -27.83 50.85 11.28 -27.27 50.41 12.06 3 0 29.13 -999 ? CL CL A 608 >PRO.A 121 -22.28 49.76 12.21 -23.76 50.83 13.55 -23.02 50.30 12.88 3 0 24.92 -999 ? CL CL A 608 >ASP~A 122 -21.79 55.48 15.36 -21.54 57.57 15.22 -21.67 56.53 15.29 2 0 22.01 -999 ? MN MN B 606 >GLU~A 123 -19.99 55.60 8.30 -20.84 55.52 6.39 -20.41 55.56 7.34 2 0 22.37 -999 ? MN MN B 606 >GLU~A 124 -18.72 60.92 13.26 -17.30 61.76 11.93 -18.01 61.34 12.59 2 0 15.58 -999 ? MN MN B 606 >ALA~A 125 -16.97 56.66 14.75 -17.54 55.68 15.76 -17.26 56.17 15.25 2 0 18.76 -999 ? CL CL A 608 >PHE~A 126 -16.94 52.44 11.80 -18.31 50.33 13.01 -17.63 51.39 12.41 3 0 19.53 -999 ? CL CL A 608 >LYS~A 127 -14.62 57.47 9.74 -19.33 59.04 5.94 -16.97 58.26 7.84 2 0 18.61 -999 ? MN MN B 606 >ARG~A 128 -14.01 61.35 15.89 -16.27 59.78 17.30 -15.14 60.56 16.59 2 0 18.10 -999 ? CL CL A 608 >PHE~A 129 -10.38 54.19 14.28 -8.39 52.30 14.83 -9.38 53.24 14.56 3 0 10.87 -999 ? CL CL A 608 >VAL~A 130 -9.61 56.01 10.01 -10.45 54.86 8.31 -10.03 55.44 9.16 3 0 12.96 -999 ? CL CL A 608 >ALA~A 131 -9.04 59.66 9.42 -10.10 60.80 9.30 -9.57 60.23 9.36 2 0 14.03 -999 ? CL CL A 608 >GLY~A 132 -7.17 60.13 12.71 -7.01 59.60 12.06 -7.09 59.86 12.39 1 0 10.05 -999 ? CL CL A 608 >TYR~A 133 -4.49 55.31 12.95 -3.78 54.23 15.43 -4.13 54.77 14.19 3 0 5.56 -999 ? CL CL A 608 >ASP~A 134 -5.53 59.28 7.24 -6.39 57.64 6.27 -5.96 58.46 6.76 2 0 12.23 -999 ? CL CL A 608 >VAL~A 135 -3.49 62.32 9.63 -4.61 64.02 10.40 -4.05 63.17 10.01 3 0 8.99 -999 ? O3 GOL B 603 >HIS~A 136 -0.57 59.60 14.33 0.78 59.36 15.93 0.11 59.48 15.13 3 0 3.48 -999 ? MN MN A 605s >LEU~A 137 0.29 57.26 9.17 -0.16 55.46 10.35 0.06 56.36 9.76 3 0 5.94 -999 ? MN MN A 604 >ALA~A 138 1.31 61.33 7.33 0.25 62.15 6.66 0.78 61.74 6.99 2 0 8.43 -999 ? O3 GOL B 603 >ILE~A 139 2.31 64.11 11.18 1.79 65.15 11.90 2.05 64.63 11.54 3 0 -3.91 -999 ? O3 GOL B 603s >GLU~A 140 5.06 58.75 13.41 3.74 57.63 14.59 4.40 58.19 14.00 2 0 -2.42 -999 ? MN MN A 605s >GLU~A 141 4.84 56.74 8.27 3.91 55.44 6.87 4.37 56.09 7.57 2 0 7.70 -999 ? MN MN A 604 >PRO~A 142 6.67 62.59 6.84 8.06 61.08 7.82 7.36 61.83 7.33 3 0 8.88 -999 ? O3 GOL B 603 >LEU~A 143 9.48 61.60 12.46 8.60 63.55 13.03 9.04 62.57 12.74 3 0 8.40 -999 ? O3 GOL B 603 >PHE~A 144 8.99 56.15 11.10 6.96 55.33 12.85 7.98 55.74 11.98 3 0 5.39 -999 ? MN MN A 604 >ASP~A 145 12.32 59.45 6.26 13.32 58.94 4.48 12.82 59.20 5.37 2 0 14.76 -999 ? MN MN A 604 >MET?A 146 14.62 61.48 9.60 13.60 64.93 11.77 14.11 63.21 10.68 2 0 11.05 -999 ? O3 GOL B 603 >GLY~A 147 15.60 58.74 12.01 15.70 58.76 11.21 15.65 58.75 11.61 1 0 13.13 -999 ? MN MN A 604 >ASN~A 148 16.41 56.02 8.06 15.52 54.12 8.34 15.96 55.07 8.20 2 0 13.72 -999 ? MN MN A 604 >THR~A 149 19.17 59.55 8.18 18.83 61.06 6.69 19.00 60.31 7.44 2 0 18.02 -999 ? O3 GOL B 603 >PHE~A 150 19.27 63.28 11.08 18.70 65.33 9.26 18.98 64.30 10.17 3 0 16.24 -999 ? O2 GOL B 603 >ILE~A 151 19.13 57.58 14.74 18.08 57.35 15.69 18.60 57.46 15.22 3 0 15.53 -999 ? MN MN A 604 >PRO~A 152 24.37 57.90 16.00 23.06 56.76 14.56 23.72 57.33 15.28 3 0 20.58 -999 ? MN MN A 604 >LYS~A 153 23.06 52.60 13.46 22.53 47.10 11.88 22.80 49.85 12.67 2 0 20.22 -999 ? C2 BME A 601 >GLU~A 154 26.81 50.98 16.47 27.37 52.31 14.88 27.09 51.65 15.68 2 0 24.22 -999 ? MN MN A 604 >LYS~A 155 21.85 53.55 18.73 24.16 56.83 22.72 23.01 55.19 20.72 2 0 22.50 -999 ? MN MN A 604 >LEU~A 156 18.80 52.13 15.15 17.87 53.81 14.10 18.33 52.97 14.62 3 0 15.16 -999 ? MN MN A 604 >THR~A 157 20.27 48.49 17.40 21.83 47.23 16.64 21.05 47.86 17.02 2 0 19.12 -999 ? C2 BME A 601 >GLU~A 158 20.85 50.69 23.17 22.14 52.15 24.00 21.49 51.42 23.58 2 0 21.27 -999 ? MN MN A 604 >ILE~A 159 15.76 51.95 20.64 15.59 53.20 20.07 15.68 52.57 20.35 3 0 13.88 -999 ? MN MN A 604 >GLY~A 160 15.62 47.56 18.93 15.86 47.64 19.72 15.74 47.60 19.33 1 0 13.13 -999 ? O1 BME A 601 >GLU~A 161 19.17 45.23 21.71 20.94 45.20 22.85 20.06 45.21 22.28 2 0 18.40 -999 ? O1 BME A 601 >ILE~A 162 14.47 48.70 24.75 14.73 49.71 25.58 14.60 49.20 25.17 3 0 14.42 -999 ? O1 BME A 601 >MET?A 163 11.40 47.04 21.86 11.83 50.09 18.92 11.62 48.57 20.39 2 0 10.74 -999 ? MN MN A 604 >ALA~A 164 11.84 43.25 21.44 13.14 42.59 21.00 12.49 42.92 21.22 2 0 10.35 -999 ? O1 BME A 601 >ALA~A 165 11.59 42.83 25.29 12.62 43.38 26.27 12.11 43.10 25.78 2 0 12.24 -999 ? O1 BME A 601 >ARG~A 166 6.93 48.25 24.41 9.45 50.10 24.73 8.19 49.18 24.57 2 0 11.02 -999 ? O1 BME A 601 >ARG~A 167 6.75 43.81 21.29 6.50 46.65 20.31 6.63 45.23 20.80 2 0 -4.94 -999 ? O1 BME A 601s >ARG.A 168 11.11 37.94 25.43 13.15 39.46 23.69 12.13 38.70 24.56 2 0 11.97 -999 ? O1 BME A 601 >LYS.A 169 5.93 41.39 29.05 1.02 39.99 32.86 3.47 40.69 30.95 2 0 14.89 -999 ? O1 BME A 601 >ALA.B 12 -14.85 88.36 -5.85 -14.69 89.48 -6.87 -14.77 88.92 -6.36 2 0 15.00 -999 ? O1 BME B 602 >GLU~B 13 -10.54 87.21 -7.31 -10.84 89.32 -6.98 -10.69 88.27 -7.15 2 0 14.49 -999 ? C2 BME B 602 >PRO~B 14 -14.58 82.55 -4.17 -13.10 84.02 -3.32 -13.84 83.28 -3.74 3 0 12.56 -999 ? S2 BME B 602 >ILE~B 15 -9.96 80.21 -3.74 -9.87 78.81 -4.13 -9.91 79.51 -3.94 3 0 10.80 -999 ? MN MN B 607 >GLU~B 16 -8.79 86.61 -3.48 -7.90 88.30 -2.54 -8.35 87.46 -3.01 2 0 10.04 -999 ? C2 BME B 602 >MET?B 17 -9.95 85.51 0.33 -14.29 86.95 -0.32 -12.12 86.23 0.01 2 0 9.16 -999 ? S2 BME B 602 >LEU~B 18 -9.98 80.83 1.62 -12.03 79.97 1.76 -11.00 80.40 1.69 3 0 6.01 -999 ? MN MN B 607 >TYR~B 19 -4.68 80.80 -0.42 -3.93 78.29 -1.36 -4.31 79.54 -0.89 3 0 9.04 -999 ? MN MN B 607 >ALA~B 20 -5.51 85.82 2.70 -6.35 87.03 2.21 -5.93 86.42 2.46 2 0 6.16 -999 ? C2 BME B 602 >CYH~B 21 -7.07 84.75 5.98 -9.76 85.47 5.91 -8.41 85.11 5.95 2 0 -2.10 -999 ? S2 BME B 602s >HIS~B 22 -5.34 79.70 5.35 -6.67 78.07 5.35 -6.00 78.89 5.35 3 0 -3.40 -999 ? MN MN B 607s >GLY~B 23 -1.78 84.52 5.86 -2.42 84.42 6.43 -2.10 84.47 6.15 1 0 8.34 -999 ? S2 BME B 602 >LYS~B 24 -3.23 86.22 8.94 -7.29 90.78 7.55 -5.26 88.50 8.25 2 0 -3.00 -999 ? C2 BME B 602s >VAL~B 25 -3.49 82.90 10.78 -4.85 81.17 10.78 -4.17 82.03 10.78 3 0 7.14 -999 ? CL CL B 609 >ARG~B 26 1.24 79.80 7.27 0.69 76.71 7.21 0.96 78.25 7.24 2 0 8.42 -999 ? O2 GOL B 603 >ARG~B 27 1.97 89.27 10.36 0.81 91.17 12.49 1.39 90.22 11.42 2 0 11.60 -999 ? C2 BME B 602 >PHE~B 28 -2.63 86.84 14.28 -3.66 89.36 13.73 -3.14 88.10 14.01 3 0 9.03 -999 ? C2 BME B 602 >CYH~B 29 0.50 81.71 15.06 -1.49 79.86 14.33 -0.50 80.79 14.69 2 0 9.17 -999 ? O1 GOL B 603 >GLY~B 30 4.09 82.83 14.51 3.51 83.12 15.05 3.80 82.97 14.78 1 0 10.80 -999 ? O1 GOL B 603 >GLN~B 31 2.97 87.53 15.94 1.73 89.24 15.82 2.35 88.38 15.88 2 0 13.88 -999 ? C2 BME B 602 >VAL~B 32 1.98 82.91 19.59 0.02 82.04 19.86 1.00 82.48 19.73 3 0 11.94 -999 ? O1 GOL B 603 >ALA~B 33 4.97 80.61 19.03 5.41 80.03 17.69 5.19 80.32 18.36 2 0 8.87 -999 ? O1 GOL B 603 >MET?B 34 7.26 83.48 20.20 7.86 86.21 16.91 7.56 84.85 18.55 2 0 15.08 -999 ? O1 GOL B 603 >LEU~B 35 3.73 84.49 23.32 2.43 86.04 24.01 3.08 85.26 23.67 3 0 16.14 -999 ? O1 GOL B 603 >SER~B 36 6.57 82.37 26.01 5.17 80.48 26.47 5.87 81.42 26.24 2 0 14.84 -999 ? O1 GOL B 603 >ASP~B 37 11.04 82.75 24.13 11.46 80.73 24.12 11.25 81.74 24.13 2 0 15.37 -999 ? O1 GOL B 603 >TYR~B 38 8.78 89.03 23.51 9.07 91.81 23.56 8.92 90.42 23.53 3 0 21.27 -999 ? O1 GOL B 603 >ILE~B 39 6.32 86.58 28.36 4.93 86.54 28.68 5.63 86.56 28.52 3 0 20.38 -999 ? O1 GOL B 603 >ALA~B 40 10.41 85.38 29.86 10.98 84.00 29.54 10.69 84.69 29.70 2 0 20.75 -999 ? O1 GOL B 603 >GLU~B 41 14.65 86.53 26.90 14.45 85.39 25.16 14.55 85.96 26.03 2 0 20.43 -999 ? O1 GOL B 603 >ASN~B 42 10.75 91.50 27.13 12.28 91.20 25.69 11.51 91.35 26.41 2 0 23.97 -999 ? O1 GOL B 603 >GLY~B 43 8.19 90.64 30.80 8.19 90.56 29.96 8.19 90.60 30.38 1 0 25.26 -999 ? O1 GOL B 603 >CYH.B 44 4.59 91.00 29.83 1.85 90.60 29.68 3.22 90.80 29.75 2 0 24.08 -999 ? O1 GOL B 603 >ASN~B 45 6.71 94.93 28.03 7.25 94.18 26.08 6.98 94.56 27.05 2 0 25.33 -999 ? O1 GOL B 603 >GLN~B 46 2.93 99.13 27.46 1.13 98.48 28.38 2.03 98.80 27.92 2 0 24.96 -999 ? C1 BME B 602 >ILE~B 47 5.83 94.95 22.73 6.91 95.08 22.01 6.37 95.01 22.37 3 0 22.60 -999 ? C2 BME B 602 >VAL~B 48 3.07 91.84 24.55 3.72 90.21 25.84 3.39 91.02 25.20 3 0 21.83 -999 ? O1 GOL B 603 >LEU~B 49 -0.48 94.38 26.69 -0.44 93.89 28.76 -0.46 94.13 27.73 3 0 22.42 -999 ? C1 BME B 602 >GLN~B 50 -0.17 97.47 22.38 -2.23 97.88 22.83 -1.20 97.67 22.61 2 0 18.79 -999 ? C1 BME B 602 >THR~B 51 0.21 91.77 20.35 2.10 90.94 19.87 1.16 91.35 20.11 2 0 17.05 -999 ? C2 BME B 602 >ILE~B 52 -1.99 88.97 23.77 -1.35 88.85 25.09 -1.67 88.91 24.43 3 0 18.44 -999 ? C1 BME B 602 >ARG~B 53 -6.06 95.81 21.80 -4.57 96.54 19.20 -5.32 96.18 20.50 2 0 14.37 -999 ? C1 BME B 602 >GLN~B 54 -3.23 93.88 17.45 -1.42 94.50 16.52 -2.32 94.19 16.98 2 0 13.24 -999 ? C1 BME B 602 >ILE~B 55 -3.30 87.18 18.88 -2.19 86.30 19.06 -2.75 86.74 18.97 3 0 13.32 -999 ? S2 BME B 602 >ALA~B 56 -7.47 87.75 20.30 -7.58 88.24 21.71 -7.52 87.99 21.01 2 0 13.88 -999 ? C1 BME B 602 >GLN~B 57 -10.06 92.05 16.54 -12.03 92.38 17.28 -11.04 92.22 16.91 2 0 9.76 -999 ? C1 BME B 602 >TYR~B 58 -7.48 86.83 13.23 -7.97 85.45 10.86 -7.73 86.14 12.05 3 0 -4.91 -999 ? S2 BME B 602s >PHE~B 59 -7.31 83.22 16.56 -5.26 82.55 14.74 -6.28 82.89 15.65 3 0 9.18 -999 ? CL CL B 609 >ASN~B 60 -12.53 86.72 19.85 -11.70 86.05 21.72 -12.12 86.39 20.78 2 0 14.04 -999 ? C1 BME B 602 >VAL~B 61 -14.21 87.33 15.76 -14.81 89.41 16.04 -14.51 88.37 15.90 3 0 8.87 -999 ? C1 BME B 602 >ALA~B 62 -12.56 86.77 12.36 -11.38 87.53 11.88 -11.97 87.15 12.12 2 0 4.29 -999 ? C1 BME B 602 >ALA~B 63 -11.48 83.15 12.59 -10.47 82.51 13.58 -10.98 82.83 13.09 2 0 7.11 -999 ? CL CL B 609 >PRO~B 64 -14.72 82.50 15.53 -14.35 82.19 13.37 -14.54 82.35 14.45 3 0 9.21 -999 ? CL CL B 609 >LEU~B 65 -16.24 85.22 9.96 -17.65 86.66 10.74 -16.95 85.94 10.35 3 0 7.79 -999 ? C1 BME B 602 >HIS~B 66 -11.11 81.39 7.66 -9.84 80.27 6.41 -10.47 80.83 7.04 3 0 3.43 -999 ? MN MN B 607s >HIS~B 67 -13.16 78.27 11.53 -11.33 78.28 12.55 -12.24 78.28 12.04 3 0 -4.45 -999 ? CL CL B 609s >GLU~B 68 -19.03 80.53 10.71 -20.46 81.67 11.84 -19.75 81.10 11.27 2 0 12.41 -999 ? MN MN B 606 >ASP~B 69 -15.81 81.35 4.53 -16.00 83.45 4.93 -15.91 82.40 4.73 2 0 7.66 -999 ? S2 BME B 602 >GLU~B 70 -12.98 77.36 5.11 -11.32 76.90 6.35 -12.15 77.13 5.73 2 0 -2.57 -999 ? MN MN B 607s >GLU~B 71 -17.41 74.79 8.70 -17.96 74.30 10.67 -17.69 74.54 9.69 2 0 7.93 -999 ? MN MN B 606 >GLU~B 72 -22.12 78.07 6.79 -23.41 76.46 7.29 -22.76 77.26 7.04 2 0 13.02 -999 ? MN MN B 606 >ASN~B 73 -19.90 79.31 1.05 -21.42 80.32 2.14 -20.66 79.82 1.59 2 0 13.50 -999 ? MN MN B 606 >PHE~B 74 -14.08 76.48 -0.22 -12.03 75.25 -1.62 -13.05 75.86 -0.92 3 0 8.86 -999 ? MN MN B 607 >PHE~B 75 -15.10 72.64 3.42 -12.79 73.08 4.96 -13.94 72.86 4.19 3 0 5.83 -999 ? MN MN B 606 >PRO~B 76 -20.82 73.34 1.75 -19.43 72.43 0.33 -20.13 72.89 1.04 3 0 12.25 -999 ? MN MN B 606 >LEU~B 77 -19.02 75.22 -3.68 -19.15 76.11 -5.62 -19.09 75.66 -4.65 3 0 15.37 -999 ? MN MN B 607 >LEU~B 78 -14.79 72.01 -2.53 -12.70 71.27 -2.74 -13.75 71.64 -2.63 3 0 11.89 -999 ? MN MN B 606 >LEU~B 79 -18.16 68.12 -1.74 -17.03 67.35 -0.14 -17.59 67.74 -0.94 3 0 13.82 -999 ? MN MN B 606 >GLN~B 80 -21.93 70.80 -5.14 -22.91 72.70 -5.50 -22.42 71.75 -5.32 2 0 18.69 -999 ? MN MN B 606 >TYR~B 81 -17.71 71.48 -9.36 -20.01 72.70 -10.43 -18.86 72.09 -9.89 3 0 20.14 -999 ? MN MN B 607 >ALA~B 82 -14.32 67.41 -6.56 -13.20 68.41 -6.29 -13.76 67.91 -6.43 2 0 16.27 -999 ? MN MN B 606 >PRO.B 83 -16.42 63.66 -6.59 -15.70 65.07 -4.99 -16.06 64.36 -5.79 3 0 18.60 -999 ? MN MN B 606 >GLN.B 84 -10.74 64.59 -5.19 -11.51 65.34 -7.07 -11.12 64.96 -6.13 2 0 18.25 -999 ? MN MN B 606 >ALA~B 85 -12.15 65.75 -1.09 -12.32 67.25 -1.34 -12.24 66.50 -1.21 2 0 12.60 -999 ? MN MN B 606 >GLN~B 86 -16.96 62.78 1.66 -18.34 64.36 1.73 -17.65 63.57 1.70 2 0 14.92 -999 ? MN MN B 606 >GLU~B 87 -13.10 59.94 3.57 -14.71 59.81 4.92 -13.90 59.87 4.25 2 0 16.36 -999 ? MN MN B 606 >SER~B 88 -10.49 65.58 3.90 -8.66 65.20 2.38 -9.58 65.39 3.14 2 0 11.77 -999 ? MN MN B 606 >VAL~B 89 -13.47 67.92 4.34 -14.99 68.90 3.08 -14.23 68.41 3.71 3 0 9.02 -999 ? MN MN B 606 >ASP~B 90 -15.47 64.24 6.89 -17.14 64.04 5.63 -16.31 64.14 6.26 2 0 13.30 -999 ? MN MN B 606 >GLU~B 91 -9.23 65.09 9.44 -9.52 64.33 11.38 -9.38 64.71 10.41 2 0 11.42 -999 ? MN MN B 606 >LEU~B 92 -11.13 70.24 7.28 -9.26 70.41 6.20 -10.20 70.32 6.74 3 0 5.16 -999 ? MN MN B 606 >LEU~B 93 -16.08 69.43 9.43 -17.09 70.46 7.78 -16.59 69.95 8.60 3 0 8.10 -999 ? MN MN B 606 >ARG~B 94 -13.47 63.76 12.41 -13.96 62.24 9.77 -13.72 63.00 11.09 2 0 13.57 -999 ? MN MN B 606 >GLN~B 95 -8.78 68.50 12.35 -7.20 68.45 10.97 -7.99 68.47 11.66 2 0 8.04 -999 ? MN MN B 606 >HIS~B 96 -13.24 74.01 11.32 -12.76 74.71 9.40 -13.00 74.36 10.36 3 0 -3.43 -999 ? MN MN B 606s >ILE~B 97 -14.72 70.62 17.19 -15.88 69.95 17.41 -15.30 70.28 17.30 3 0 11.42 -999 ? MN MN B 606 >GLY~B 98 -10.36 71.24 18.20 -10.64 71.91 17.78 -10.50 71.58 17.99 1 0 10.76 -999 ? MN MN B 606 >LEU~B 99 -9.33 75.11 15.40 -7.99 74.65 13.76 -8.66 74.88 14.58 3 0 6.07 -999 ? CL CL B 609 >HIS~B 100 -13.86 76.47 17.25 -14.56 76.87 15.30 -14.21 76.67 16.28 3 0 8.87 -999 ? CL CL B 609 >ASP~B 101 -10.99 72.82 22.17 -12.93 72.02 22.11 -11.96 72.42 22.14 2 0 14.48 -999 ? MN MN B 606 >ASN~B 102 -6.42 74.86 20.35 -6.05 72.80 20.02 -6.23 73.83 20.19 2 0 10.95 -999 ? O1 GOL B 603 >TRP~B 103 -10.49 81.55 20.44 -7.30 83.78 21.03 -8.90 82.67 20.73 3 0 12.92 -999 ? CL CL B 609 >ALA~B 104 -10.27 78.94 24.18 -11.44 78.04 24.53 -10.86 78.49 24.36 2 0 15.71 -999 ? CL CL B 609 >ALA~B 105 -7.22 77.82 26.19 -6.45 76.51 26.05 -6.84 77.16 26.12 2 0 15.84 -999 ? O1 GOL B 603 >VAL~B 106 -4.98 80.48 24.70 -3.71 80.64 22.91 -4.34 80.56 23.81 3 0 14.82 -999 ? O1 GOL B 603 >SER~B 107 -7.70 83.12 25.20 -9.96 84.03 25.06 -8.83 83.57 25.13 2 0 17.45 -999 ? CL CL B 609 >ALA~B 108 -7.86 82.27 28.90 -8.27 80.95 29.48 -8.06 81.61 29.19 2 0 20.82 -999 ? CL CL B 609 >GLU~B 109 -2.95 80.34 28.65 -2.60 79.82 30.64 -2.78 80.08 29.64 2 0 18.95 -999 ? O1 GOL B 603 >PHE~B 110 -4.01 85.90 25.00 -2.51 85.14 22.70 -3.26 85.52 23.85 3 0 17.53 -999 ? S2 BME B 602 >ALA~B 111 -6.97 87.14 29.96 -8.37 86.55 30.15 -7.67 86.85 30.06 2 0 22.27 -999 ? C1 BME B 602 >LYS~B 112 -4.73 86.07 32.89 -5.14 81.77 36.42 -4.94 83.92 34.65 2 0 25.52 -999 ? O1 GOL B 603 >LEU~B 113 -1.12 87.87 30.05 0.51 86.53 29.62 -0.31 87.20 29.83 3 0 21.93 -999 ? O1 GOL B 603 >GLU~B 114 -4.83 91.16 28.65 -6.46 91.34 27.26 -5.65 91.25 27.95 2 0 19.60 -999 ? C1 BME B 602 >ALA~B 115 -5.26 90.90 34.63 -6.23 89.88 35.07 -5.74 90.39 34.85 2 0 27.24 -999 ? C1 BME B 602 >ASP~B 116 -2.03 88.79 36.93 -0.39 88.32 38.14 -1.21 88.56 37.53 2 0 29.02 -999 ? O1 GOL B 603 >ASN.B 117 1.79 92.43 33.70 0.32 93.69 32.69 1.06 93.06 33.20 2 0 27.09 -999 ? C1 BME B 602 >ALA.B 118 3.48 88.84 36.39 3.65 89.07 37.92 3.57 88.96 37.15 2 0 29.04 -999 ? O1 GOL B 603 >TYR.B 119 -0.36 84.32 34.43 -1.33 81.81 33.61 -0.85 83.07 34.02 3 0 22.89 -999 ? O1 GOL B 603 >VAL.B 120 3.70 82.91 33.70 5.62 82.03 34.27 4.66 82.47 33.99 3 0 22.23 -999 ? O1 GOL B 603 >PRO.B 121 2.62 83.12 29.38 2.02 81.94 31.24 2.32 82.53 30.31 3 0 19.08 -999 ? O1 GOL B 603 >ASP~B 122 -0.15 77.17 30.18 -0.01 75.13 29.61 -0.08 76.15 29.90 2 0 15.88 -999 ? O1 GOL B 603 >GLU~B 123 5.68 77.05 25.89 7.75 77.09 25.94 6.72 77.07 25.92 2 0 13.36 -999 ? O1 GOL B 603 >GLU~B 124 0.65 71.77 26.43 1.32 70.82 24.72 0.98 71.29 25.57 2 0 10.55 -999 ? C1 GOL B 603 >ALA~B 125 -1.46 75.97 25.50 -2.22 76.93 26.41 -1.84 76.45 25.95 2 0 14.10 -999 ? O1 GOL B 603 >PHE~B 126 1.23 80.23 24.35 0.63 82.37 26.02 0.93 81.30 25.18 3 0 14.41 -999 ? O1 GOL B 603 >LYS~B 127 2.32 75.24 21.44 7.34 73.34 24.59 4.83 74.29 23.01 2 0 11.03 -999 ? O1 GOL B 603 >ARG~B 128 -3.66 71.26 23.11 -3.83 72.79 25.78 -3.74 72.03 24.45 2 0 13.47 -999 ? O1 GOL B 603 >PHE~B 129 -3.48 78.42 19.16 -4.63 80.39 17.56 -4.06 79.41 18.36 3 0 10.86 -999 ? CL CL B 609 >VAL~B 130 0.20 76.65 16.87 2.04 77.86 16.88 1.12 77.26 16.88 3 0 6.17 -999 ? O1 GOL B 603 >ALA~B 131 0.55 72.95 16.09 1.01 71.82 17.02 0.78 72.38 16.55 2 0 -3.51 -999 ? O1 GOL B 603s >GLY~B 132 -3.20 72.50 15.64 -2.65 73.03 15.24 -2.93 72.76 15.44 1 0 6.66 -999 ? O1 GOL B 603 >TYR~B 133 -4.49 77.34 13.29 -7.09 78.39 13.51 -5.79 77.87 13.40 3 0 5.56 -999 ? CL CL B 609 >ASP~B 134 1.27 73.42 12.01 2.60 75.02 12.38 1.94 74.22 12.19 2 0 -3.66 -999 ? O1 GOL B 603s >VAL~B 135 -1.72 70.39 11.04 -1.99 68.64 12.30 -1.86 69.52 11.67 3 0 5.09 -999 ? O3 GOL B 603 >HIS~B 136 -7.23 73.04 10.16 -9.24 73.26 9.58 -8.23 73.15 9.87 3 0 3.50 -999 ? MN MN B 606s >LEU~B 137 -2.79 75.54 7.49 -3.78 77.31 8.33 -3.28 76.42 7.91 3 0 5.93 -999 ? MN MN B 607 >ALA~B 138 -1.39 71.52 5.72 -0.38 70.66 6.48 -0.89 71.09 6.10 2 0 6.55 -999 ? O3 GOL B 603 >ILE~B 139 -5.29 68.69 6.11 -5.79 67.64 6.86 -5.54 68.17 6.49 3 0 8.81 -999 ? MN MN B 606 >GLU~B 140 -8.44 74.11 4.59 -9.08 75.11 6.26 -8.76 74.61 5.42 2 0 -2.41 -999 ? MN MN B 606s >GLU~B 141 -3.60 76.13 2.85 -2.01 77.43 3.31 -2.81 76.78 3.08 2 0 7.71 -999 ? MN MN B 607 >PRO~B 142 -2.90 70.37 0.34 -4.36 71.88 -0.43 -3.63 71.12 -0.04 3 0 10.85 -999 ? MN MN B 607 >LEU~B 143 -9.21 71.32 0.05 -9.28 69.27 0.98 -9.25 70.30 0.51 3 0 9.25 -999 ? MN MN B 606 >PHE~B 144 -7.78 76.84 0.08 -8.68 77.53 2.69 -8.23 77.18 1.38 3 0 5.38 -999 ? MN MN B 607 >ASP~B 145 -4.45 73.67 -4.82 -3.36 73.65 -6.63 -3.90 73.66 -5.72 2 0 15.01 -999 ? MN MN B 607 >MET?B 146 -8.33 71.63 -5.78 -10.11 68.21 -4.06 -9.22 69.92 -4.92 2 0 14.16 -999 ? MN MN B 606 >GLY~B 147 -11.11 74.27 -5.81 -10.35 74.26 -6.24 -10.73 74.26 -6.03 1 0 13.16 -999 ? MN MN B 607 >ASN~B 148 -7.72 77.03 -8.08 -7.79 78.86 -6.95 -7.75 77.94 -7.51 2 0 13.72 -999 ? MN MN B 607 >THR~B 149 -8.69 73.30 -10.51 -7.30 71.68 -10.56 -8.00 72.49 -10.53 2 0 -18.36 -999 ? MN MN B 607s >PHE~B 150 -11.34 69.63 -9.95 -9.41 67.65 -10.43 -10.38 68.64 -10.19 3 0 19.25 -999 ? MN MN B 607 >ILE~B 151 -14.92 75.27 -8.03 -15.39 75.48 -6.71 -15.15 75.38 -7.37 3 0 15.56 -999 ? MN MN B 607 >PRO~B 152 -17.97 75.05 -12.45 -16.21 76.26 -11.67 -17.09 75.66 -12.06 3 0 20.56 -999 ? MN MN B 607 >LYS~B 153 -15.29 80.48 -11.91 -17.46 85.09 -12.54 -16.37 82.79 -12.23 2 0 21.64 -999 ? S2 BME B 602 >GLU~B 154 -19.39 82.12 -14.43 -18.34 80.66 -15.62 -18.86 81.39 -15.02 2 0 24.38 -999 ? MN MN B 607 >LYS~B 155 -19.72 79.32 -9.05 -24.26 76.03 -9.81 -21.99 77.67 -9.43 2 0 22.59 -999 ? MN MN B 607 >LEU~B 156 -15.37 80.75 -7.44 -13.99 79.12 -7.06 -14.68 79.93 -7.25 3 0 15.23 -999 ? MN MN B 607 >THR~B 157 -18.10 84.38 -7.78 -18.00 85.70 -9.42 -18.05 85.04 -8.60 2 0 18.96 -999 ? S2 BME B 602 >GLU~B 158 -23.65 82.01 -6.24 -24.87 80.63 -7.27 -24.26 81.32 -6.75 2 0 21.38 -999 ? MN MN B 607 >ILE~B 159 -19.35 80.72 -2.60 -18.70 79.54 -2.68 -19.03 80.13 -2.64 3 0 13.94 -999 ? MN MN B 607 >GLY~B 160 -17.76 85.15 -2.82 -18.58 85.08 -2.82 -18.17 85.11 -2.82 1 0 13.29 -999 ? S2 BME B 602 >GLU~B 161 -21.45 87.83 -5.08 -22.54 87.54 -6.89 -22.00 87.68 -5.98 2 0 19.04 -999 ? O1 BME B 602 >ILE~B 162 -22.60 83.90 0.41 -23.63 82.84 0.60 -23.11 83.37 0.51 3 0 15.60 -999 ? S2 BME B 602 >MET?B 163 -18.85 85.55 2.15 -16.36 82.51 0.52 -17.61 84.03 1.34 2 0 10.64 -999 ? S2 BME B 602 >ALA~B 164 -18.67 89.30 1.59 -18.68 90.00 0.23 -18.67 89.65 0.91 2 0 11.00 -999 ? O1 BME B 602 >ALA~B 165 -22.15 89.69 3.17 -23.48 89.22 2.57 -22.81 89.46 2.87 2 0 14.02 -999 ? O1 BME B 602 >ARG~B 166 -19.40 84.27 7.18 -20.75 82.43 4.97 -20.07 83.35 6.08 2 0 12.22 -999 ? S2 BME B 602 >ARG~B 167 -16.44 88.73 6.31 -15.58 85.88 6.16 -16.01 87.30 6.24 2 0 6.18 -999 ? S2 BME B 602 >ARG.B 168 -21.58 94.57 3.17 -23.33 92.58 1.57 -22.45 93.57 2.37 2 0 14.32 -999 ? O1 BME B 602 >LYS.B 169 -23.52 91.35 9.46 -25.45 91.49 15.04 -24.49 91.42 12.25 2 0 16.77 -999 ? C1 BME B 602