REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-AUG-07 2R47 COMPND UNCHARACTERIZED PROTEIN MTH_862; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: METHANOTHERMOBACTER THERMAUTOTROPHICUS; SOURCE 3 ORGANISM_TAXID: 187420; SOURCE 4 STRAIN: DELTA H; SOURCE 5 GENE: MTH_862; 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: PET15B AUTHOR J.OSIPIUK,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.EDWARDS, AUTHOR 2 A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET OCS A 36 9 HET OCS B 36 9 HET OCS C 36 9 HET OCS D 36 9 HET OCS E 36 9 HET SO4 A 701 5 HET SO4 B 702 5 HET SO4 C 703 5 HET SO4 D 704 5 HET SO4 E 705 5 SITE 1 AC1 7 GLY A 9 ILE A 10 LYS A 11 HOH A 705 SITE 1 AC2 8 MET A 124 MET A 126 GLY B 9 ILE B 10 SITE 1 AC3 8 GLY C 9 ILE C 10 LYS C 11 MET C 124 SITE 1 AC4 7 GLY D 9 ILE D 10 LYS D 11 HOH D 705 SITE 1 AC5 6 MET D 124 MET D 126 GLY E 9 ILE E 10 >GLY.A -1 39.18 82.27 10.59 38.77 81.71 11.06 38.97 81.99 10.82 1 0 21.01 -999 ? OD2 OCS A 36 >HIS.A 0 33.80 85.42 10.59 31.85 85.94 11.15 32.83 85.68 10.87 3 0 22.75 -999 ? O4 SO4 D 704 >MET.A 1 33.04 81.44 12.27 35.04 78.86 12.36 34.04 80.15 12.31 2 0 18.02 -999 ? OD1 OCS A 36 >GLU^A 2 27.94 83.42 9.75 28.46 85.27 10.73 28.20 84.34 10.24 2 0 23.55 -999 ? O3 SO4 B 702 >LYS^A 3 26.48 80.72 13.51 25.38 82.98 19.26 25.93 81.85 16.38 2 0 16.02 -999 ? O3 SO4 B 702 >LEU^A 4 25.24 76.77 11.16 24.63 75.37 9.58 24.94 76.07 10.37 3 0 19.21 -999 ? O4 SO4 A 701 >LYS^A 5 21.94 77.01 14.01 21.40 71.24 11.81 21.67 74.13 12.91 2 0 14.50 -999 ? O4 SO4 A 701 >GLU^A 6 20.51 78.88 18.16 19.36 80.27 19.33 19.94 79.58 18.74 2 0 14.81 -999 ? O3 SO4 A 701 >PHE^A 7 22.48 72.05 19.69 25.05 72.18 20.86 23.77 72.11 20.28 3 0 10.01 -999 ? O3 SO4 A 701 >ARG^A 8 16.15 74.02 24.85 16.61 74.09 27.94 16.38 74.06 26.39 2 0 7.59 -999 ? O3 SO4 A 701 >GLY~A 9 19.31 69.01 24.88 19.87 69.24 24.34 19.59 69.12 24.61 1 0 -3.25 -999 ? O3 SO4 A 701s >ILE~A 10 21.82 64.86 25.68 23.26 64.95 26.19 22.54 64.91 25.93 3 0 -4.20 -999 ? O2 SO4 A 701s >LYS~A 11 19.74 64.34 21.77 15.66 63.03 24.33 17.70 63.69 23.05 2 0 -2.77 -999 ? O1 SO4 A 701s >GLU~A 12 17.85 68.51 19.47 16.73 70.28 19.67 17.29 69.39 19.57 2 0 6.54 -999 ? O3 SO4 A 701 >HIS~A 13 25.60 68.49 22.31 27.49 69.26 22.80 26.55 68.87 22.55 3 0 9.58 -999 ? O2 SO4 A 701 >LEU~A 14 24.15 63.07 20.02 24.95 62.17 21.82 24.55 62.62 20.92 3 0 7.99 -999 ? O4 SO4 A 701 >GLY~A 15 22.47 64.96 16.29 23.08 65.40 16.53 22.78 65.18 16.41 1 0 9.38 -999 ? O4 SO4 A 701 >VAL~A 16 24.23 68.11 15.05 23.87 69.84 16.35 24.05 68.97 15.70 3 0 11.42 -999 ? O4 SO4 A 701 >PHE~A 17 29.52 65.04 16.59 32.06 63.97 16.11 30.79 64.51 16.35 3 0 11.85 -999 ? O OCS A 36 >ARG~A 18 23.93 60.45 14.87 22.46 60.65 17.58 23.20 60.55 16.23 2 0 9.40 -999 ? O4 SO4 A 701 >GLU~A 19 22.80 66.46 11.18 21.51 68.05 11.73 22.15 67.26 11.46 2 0 13.56 -999 ? O4 SO4 A 701 >ALA~A 20 28.57 67.52 10.85 29.17 68.24 12.08 28.87 67.88 11.47 2 0 16.90 -999 ? O OCS A 36 >VAL~A 21 30.49 64.21 10.30 31.12 63.71 12.33 30.81 63.96 11.32 3 0 16.37 -999 ? O OCS A 36 >LYS.A 22 28.01 62.44 8.02 24.49 66.67 4.60 26.25 64.56 6.31 2 0 20.99 -999 ? O4 SO4 A 701 >ASP.A 23 30.66 62.92 4.08 28.82 63.42 3.12 29.74 63.17 3.60 2 0 24.05 -999 ? O4 SO4 A 701 >ALA.A 24 33.46 60.90 7.38 33.78 61.58 8.74 33.62 61.24 8.06 2 0 18.23 -999 ? O OCS A 36 >GLU.A 25 35.43 56.75 5.20 36.82 55.81 3.80 36.12 56.28 4.50 2 0 24.19 -999 ? O OCS A 36 >ARG^A 26 40.22 56.30 8.43 40.79 58.35 6.19 40.50 57.33 7.31 2 0 21.52 -999 ? O OCS A 36 >ILE^A 27 35.78 60.69 14.08 35.01 61.73 13.36 35.39 61.21 13.72 3 0 13.21 -999 ? O OCS A 36 >GLY^A 28 39.93 61.47 15.80 39.18 61.98 15.74 39.56 61.73 15.77 1 0 11.50 -999 ? O OCS A 36 >PHE^A 29 36.65 62.36 19.33 34.17 61.78 18.11 35.41 62.07 18.72 3 0 8.19 -999 ? O OCS A 36 >ALA^A 30 41.99 65.06 20.71 42.95 65.83 19.82 42.47 65.45 20.27 2 0 7.54 -999 ? OD2 OCS A 36 >GLY^A 31 41.70 66.27 24.27 42.26 65.68 24.29 41.98 65.98 24.28 1 0 3.35 -999 ? OD2 OCS A 36 >VAL.A 32 42.97 66.37 27.81 43.47 68.05 29.02 43.22 67.21 28.42 3 0 3.95 -999 ? OD2 OCS A 36 >PRO.A 33 45.01 62.61 28.67 43.03 63.54 29.14 44.02 63.07 28.91 3 0 6.14 -999 ? N OCS A 36 >GLY.A 34 40.25 62.78 32.33 40.01 63.18 31.62 40.13 62.98 31.98 1 0 4.51 -999 ? N OCS A 36 >VAL.A 35 38.34 65.99 31.77 39.64 67.81 32.05 38.99 66.90 31.91 3 0 2.95 -999 ? N OCS A 36 >CYH?A 36 37.84 65.57 27.96 39.01 68.02 27.23 38.42 66.80 27.59 2 0 0.00 -999 ? SG OCS A 36 >THR.A 37 38.04 61.76 27.47 39.57 60.33 28.15 38.81 61.04 27.81 2 0 4.37 -999 ? C OCS A 36 >PRO.A 38 35.00 61.90 30.69 35.03 61.52 28.46 35.02 61.71 29.57 3 0 4.15 -999 ? C OCS A 36 >PHE.A 39 33.23 65.95 26.85 32.44 67.07 29.30 32.84 66.51 28.08 3 0 4.91 -999 ? O OCS A 36 >ALA.A 40 35.27 61.90 23.13 36.78 61.64 23.17 36.02 61.77 23.15 2 0 4.14 -999 ? O OCS A 36 >GLN.A 41 35.14 57.48 25.82 35.83 56.99 27.78 35.48 57.24 26.80 2 0 7.17 -999 ? O OCS A 36 >LEU.A 42 29.63 61.48 25.03 27.53 61.98 25.36 28.58 61.73 25.19 3 0 7.02 -999 ? N OCS B 36 >PHE.A 43 30.18 64.13 20.91 28.52 66.13 21.99 29.35 65.13 21.45 3 0 9.09 -999 ? O OCS A 36 >ALA.A 44 32.14 58.48 19.41 33.41 57.84 20.01 32.78 58.16 19.71 2 0 9.60 -999 ? O OCS A 36 >TYR.A 45 27.44 55.49 22.26 25.47 53.48 22.45 26.46 54.49 22.35 3 0 7.01 -999 ? N OCS B 36 >ALA.A 46 26.85 58.78 18.64 26.73 60.33 18.82 26.79 59.55 18.73 2 0 10.79 -999 ? N OCS B 36 >VAL.A 47 28.88 57.88 15.53 29.87 59.82 15.10 29.38 58.85 15.32 3 0 14.33 -999 ? N OCS B 36 >ARG.A 48 27.15 52.54 18.61 24.29 53.69 18.90 25.72 53.12 18.75 2 0 10.49 -999 ? N OCS B 36 >ASP.A 49 28.29 53.66 11.96 27.98 55.78 11.78 28.14 54.72 11.87 2 0 17.35 -999 ? N OCS B 36 >LYS.A 50 32.69 55.08 12.10 30.17 58.77 9.41 31.43 56.92 10.75 2 0 19.11 -999 ? O OCS A 36 >ASP^A 51 37.26 53.89 11.70 39.14 53.30 12.34 38.20 53.59 12.02 2 0 17.96 -999 ? O OCS A 36 >ASN^A 52 35.90 56.74 16.76 34.07 57.09 15.69 34.98 56.91 16.23 2 0 13.16 -999 ? O OCS A 36 >ILE^A 53 41.56 57.10 17.17 42.45 57.17 15.91 42.00 57.14 16.54 3 0 13.22 -999 ? O OCS A 36 >PHE^A 54 40.98 59.81 23.48 41.66 61.76 25.38 41.32 60.79 24.43 3 0 5.86 -999 ? C OCS A 36 >ILE^A 55 44.56 62.22 19.70 45.01 62.70 18.52 44.78 62.46 19.11 3 0 10.44 -999 ? OD2 OCS A 36 >PRO^A 56 47.05 60.36 24.27 45.45 61.90 23.73 46.25 61.13 24.00 3 0 9.55 -999 ? CB OCS A 36 >ASN.A 57 47.89 65.97 25.34 47.36 65.87 27.40 47.63 65.92 26.37 2 0 7.78 -999 ? OD2 OCS A 36 >THR.A 58 48.48 66.39 21.13 49.18 68.45 21.27 48.83 67.42 21.20 2 0 10.41 -999 ? OD2 OCS A 36 >ASP~A 59 50.77 62.39 22.42 52.40 61.10 22.11 51.59 61.75 22.26 2 0 14.91 -999 ? OD2 OCS A 36 >PHE~A 60 48.79 61.11 15.49 47.65 59.87 13.24 48.22 60.49 14.36 3 0 16.47 -999 ? OD2 OCS A 36 >SER~A 61 51.52 58.33 18.62 53.35 58.88 20.15 52.44 58.60 19.39 2 0 17.44 -999 ? OD2 OCS A 36 >LYS.A 62 49.55 57.50 21.82 52.78 59.52 26.96 51.16 58.51 24.39 2 0 15.49 -999 ? OD2 OCS A 36 >ALA.A 63 46.13 57.49 20.05 45.83 58.01 18.67 45.98 57.75 19.36 2 0 13.42 -999 ? O OCS A 36 >ARG^A 64 44.86 53.90 24.61 43.68 52.37 26.99 44.27 53.13 25.80 2 0 13.28 -999 ? C OCS A 36 >LYS^A 65 40.81 53.06 19.25 42.23 48.41 15.16 41.52 50.73 17.20 2 0 20.07 -999 ? O OCS A 36 >LEU^A 66 36.83 55.44 20.47 37.20 57.24 21.65 37.02 56.34 21.06 3 0 9.43 -999 ? O OCS A 36 >GLU^A 67 37.17 49.15 21.90 38.78 47.80 21.74 37.97 48.47 21.82 2 0 17.02 -999 ? O OCS A 36 >VAL^A 68 32.06 49.71 21.48 30.12 50.40 20.70 31.09 50.06 21.09 3 0 11.80 -999 ? N OCS B 36 >THR^A 69 31.74 47.06 24.20 33.34 47.65 25.59 32.54 47.35 24.90 2 0 12.49 -999 ? C OCS B 36 >GLU.A 70 29.16 44.37 28.33 28.67 42.51 29.24 28.91 43.44 28.79 2 0 14.63 -999 ? N OCS B 36 >TYR.A 71 30.95 47.53 30.61 30.77 45.40 32.46 30.86 46.47 31.54 3 0 11.27 -999 ? C OCS B 36 >GLY^A 72 29.78 51.56 26.06 30.41 50.94 26.00 30.09 51.25 26.03 1 0 7.41 -999 ? N OCS B 36 >VAL^A 73 32.83 52.99 24.33 32.89 54.49 22.76 32.86 53.74 23.54 3 0 9.74 -999 ? N OCS B 36 >GLU^A 74 34.99 50.26 27.40 35.22 48.49 28.53 35.10 49.37 27.97 2 0 12.12 -999 ? C OCS B 36 >LEU^A 75 40.71 53.44 25.59 40.84 55.60 25.62 40.78 54.52 25.60 3 0 10.33 -999 ? C OCS A 36 >GLY^A 76 41.28 49.81 22.68 41.79 50.47 22.82 41.54 50.14 22.75 1 0 15.39 -999 ? O OCS A 36 >GLU^A 77 44.69 48.29 18.81 45.16 46.54 17.68 44.93 47.41 18.24 2 0 21.31 -999 ? O OCS A 36 >ILE^A 78 48.72 52.02 20.32 49.15 53.34 20.86 48.93 52.68 20.59 3 0 17.54 -999 ? C OCS A 36 >SER.A 79 46.13 53.22 16.57 44.19 52.72 15.13 45.16 52.97 15.85 2 0 17.68 -999 ? O OCS A 36 >PRO.A 80 49.98 55.04 15.24 47.77 55.62 15.37 48.88 55.33 15.31 3 0 18.66 -999 ? O OCS A 36 >GLY.A 81 46.00 56.30 11.85 45.94 56.90 12.47 45.97 56.60 12.16 1 0 18.99 -999 ? O OCS A 36 >ASN.A 82 46.00 60.54 9.46 45.89 59.84 7.52 45.94 60.19 8.49 2 0 21.44 -999 ? OD2 OCS A 36 >VAL^A 83 41.58 60.74 10.24 41.57 61.37 12.38 41.58 61.06 11.31 3 0 16.26 -999 ? O OCS A 36 >ASP^A 84 38.58 61.90 6.60 37.08 60.44 7.08 37.83 61.17 6.84 2 0 19.81 -999 ? O OCS A 36 >VAL^A 85 37.77 64.61 10.65 35.62 65.18 10.86 36.69 64.89 10.75 3 0 15.83 -999 ? O OCS A 36 >LEU^A 86 41.31 66.29 13.36 42.89 66.13 14.92 42.10 66.21 14.14 3 0 12.53 -999 ? OD2 OCS A 36 >VAL^A 87 37.82 67.01 16.49 35.70 66.35 16.83 36.76 66.68 16.66 3 0 10.25 -999 ? O OCS A 36 >LEU^A 88 40.38 70.53 18.66 42.20 70.60 17.44 41.29 70.56 18.05 3 0 8.63 -999 ? OD2 OCS A 36 >LEU^A 89 38.09 67.86 23.33 36.90 66.10 22.66 37.49 66.98 23.00 3 0 4.20 -999 ? CB OCS A 36 >GLY.A 90 37.83 72.36 24.49 38.26 71.76 24.70 38.04 72.06 24.59 1 0 4.45 -999 ? OD1 OCS A 36 >GLY~A 91 40.23 71.31 27.28 40.38 71.49 26.48 40.31 71.40 26.88 1 0 3.10 -999 ? OD2 OCS A 36 >LEU~A 92 43.19 71.21 23.34 43.73 69.23 22.64 43.46 70.22 22.99 3 0 5.09 -999 ? OD2 OCS A 36 >SER~A 93 42.66 75.42 24.87 40.30 76.06 24.90 41.48 75.74 24.89 2 0 7.82 -999 ? OD2 OCS A 36 >MET.A 94 42.89 75.74 28.60 39.35 74.06 29.96 41.12 74.90 29.28 2 0 5.87 -999 ? O4 SO4 B 702 >PRO.A 95 44.42 79.33 30.42 45.25 77.27 29.97 44.84 78.30 30.19 3 0 7.81 -999 ? O4 SO4 D 704 >GLY.A 96 48.47 75.26 32.09 48.28 74.97 31.36 48.37 75.12 31.72 1 0 6.70 -999 ? OD3 OCS E 36 >ILE.A 97 49.31 71.19 30.15 49.96 71.28 28.96 49.64 71.24 29.55 3 0 10.49 -999 ? OD2 OCS A 36 >GLY.A 98 45.77 72.53 27.36 46.65 72.57 27.70 46.21 72.55 27.53 1 0 7.13 -999 ? OD2 OCS A 36 >SER.A 99 48.48 72.30 24.66 47.78 70.06 24.19 48.13 71.18 24.43 2 0 8.16 -999 ? OD2 OCS A 36 >ASP~A 100 51.95 75.57 23.43 53.49 74.68 22.31 52.72 75.13 22.87 2 0 15.36 -999 ? OD2 OCS A 36 >ILE~A 101 48.85 77.79 19.37 48.29 77.97 18.82 48.57 77.88 19.10 3 0 14.65 -999 ? OD2 OCS A 36 >GLU~A 102 54.45 76.44 17.60 56.52 76.47 17.95 55.48 76.46 17.78 2 0 20.15 -999 ? OD2 OCS A 36 >ASP~A 103 51.94 71.03 20.65 53.93 71.14 21.43 52.93 71.09 21.04 2 0 14.95 -999 ? OD2 OCS A 36 >VAL~A 104 48.15 71.75 18.21 46.29 72.51 19.13 47.22 72.13 18.67 3 0 11.12 -999 ? OD2 OCS A 36 >LYS~A 105 49.02 72.86 14.68 50.22 78.94 14.25 49.62 75.90 14.46 2 0 18.98 -999 ? OD2 OCS A 36 >LYS~A 106 51.53 70.01 14.41 55.60 66.72 14.30 53.57 68.37 14.35 2 0 19.70 -999 ? OD2 OCS A 36 >LEU~A 107 47.88 67.71 16.72 46.60 66.05 17.40 47.24 66.88 17.06 3 0 11.80 -999 ? OD2 OCS A 36 >VAL~A 108 46.53 68.98 12.75 45.10 70.63 12.61 45.82 69.80 12.68 3 0 14.86 -999 ? OD2 OCS A 36 >GLU~A 109 51.61 68.96 9.13 50.75 69.77 7.35 51.18 69.37 8.24 2 0 21.81 -999 ? OD2 OCS A 36 >ASP~A 110 50.88 64.63 12.64 52.86 65.43 12.67 51.87 65.03 12.65 2 0 18.93 -999 ? OD2 OCS A 36 >ALA~A 111 46.72 63.44 12.28 46.19 63.58 13.72 46.46 63.51 13.00 2 0 14.80 -999 ? OD2 OCS A 36 >LEU^A 112 43.79 66.56 9.99 41.74 67.20 9.46 42.77 66.88 9.73 3 0 16.87 -999 ? OD2 OCS A 36 >GLU^A 113 42.42 62.69 5.33 41.51 60.98 4.45 41.97 61.84 4.89 2 0 22.81 -999 ? O OCS A 36 >GLU^A 114 46.21 67.59 1.75 46.43 69.14 3.25 46.32 68.36 2.50 2 0 23.94 -999 ? OD2 OCS A 36 >GLY^A 115 41.67 67.69 2.56 41.84 67.42 3.28 41.75 67.56 2.92 1 0 23.82 -999 ? OD2 OCS A 36 >GLY^A 116 40.10 66.54 5.87 40.28 67.35 5.70 40.19 66.95 5.78 1 0 20.53 -999 ? OD2 OCS A 36 >GLU^A 117 35.84 68.83 6.73 33.75 69.10 6.82 34.79 68.97 6.77 2 0 20.51 -999 ? OD2 OCS A 36 >LEU^A 118 40.13 71.42 11.37 41.42 71.78 13.06 40.77 71.60 12.22 3 0 14.48 -999 ? OD2 OCS A 36 >MET^A 119 36.37 70.61 14.03 33.20 68.26 12.69 34.78 69.43 13.36 2 0 14.95 -999 ? O OCS A 36 >GLY^A 120 36.01 71.77 17.60 35.32 71.56 17.22 35.67 71.66 17.41 1 0 10.03 -999 ? OD1 OCS A 36 >LEU^A 121 33.43 69.02 20.22 31.78 67.76 19.83 32.61 68.39 20.02 3 0 8.65 -999 ? OD1 OCS A 36 >CYH^A 122 33.62 72.60 23.37 33.96 75.18 22.26 33.79 73.89 22.81 2 0 8.90 -999 ? OD1 OCS A 36 >TYR^A 123 30.85 71.79 27.15 29.90 69.26 26.39 30.38 70.53 26.77 3 0 7.07 -999 ? O1 SO4 B 702 >MET.A 124 31.07 77.62 27.38 29.01 76.90 29.77 30.04 77.26 28.58 2 0 -4.33 -999 ? O3 SO4 B 702s >ASP~A 125 32.09 80.46 24.19 31.97 81.38 22.30 32.03 80.92 23.24 2 0 10.97 -999 ? O4 SO4 B 702 >MET~A 126 36.07 77.84 25.15 37.46 77.13 28.12 36.76 77.48 26.64 2 0 -4.85 -999 ? O4 SO4 B 702s >PHE~A 127 37.82 75.73 20.70 38.57 73.06 20.99 38.19 74.39 20.84 3 0 8.35 -999 ? OD2 OCS A 36 >ALA~A 128 36.45 81.52 20.83 35.01 81.93 20.79 35.73 81.72 20.81 2 0 12.30 -999 ? O4 SO4 B 702 >ARG~A 129 34.55 82.01 26.70 35.21 80.94 29.48 34.88 81.47 28.09 2 0 5.01 -999 ? O4 SO4 B 702 >ALA~A 130 41.00 81.36 23.96 41.27 79.85 23.96 41.13 80.60 23.96 2 0 9.41 -999 ? O4 SO4 D 704 >GLY~A 131 41.51 83.22 20.64 41.31 82.43 20.67 41.41 82.83 20.66 1 0 12.28 -999 ? O4 SO4 D 704 >TRP~A 132 43.35 78.94 20.92 43.90 75.07 21.35 43.63 77.01 21.13 3 0 10.68 -999 ? OD2 OCS A 36 >TYR~A 133 36.64 80.96 16.64 34.49 79.55 17.77 35.56 80.25 17.20 3 0 15.15 -999 ? O4 SO4 B 702 >GLU~A 134 40.82 85.62 15.67 41.12 87.69 15.96 40.97 86.66 15.81 2 0 17.56 -999 ? O4 SO4 D 704 >LEU~A 135 45.29 80.65 16.86 46.13 82.06 18.25 45.71 81.36 17.55 3 0 16.61 -999 ? O4 SO4 D 704 >LEU~A 136 42.79 76.78 14.70 44.05 75.54 15.96 43.42 76.16 15.33 3 0 13.88 -999 ? OD2 OCS A 36 >ASP.A 137 41.64 77.56 9.25 42.78 79.31 8.95 42.21 78.43 9.10 2 0 20.70 -999 ? OD2 OCS A 36 >PHE.A 138 38.02 75.44 14.55 39.27 74.83 17.01 38.65 75.14 15.78 3 0 12.60 -999 ? OD2 OCS A 36 >ASP.A 139 35.81 72.82 8.62 37.56 72.88 7.43 36.68 72.85 8.02 2 0 19.58 -999 ? OD2 OCS A 36 >CYH^A 140 32.94 73.60 12.06 30.57 72.03 12.65 31.76 72.82 12.36 2 0 16.37 -999 ? OD1 OCS A 36 >VAL^A 141 32.64 74.21 15.81 33.93 75.57 17.06 33.29 74.89 16.43 3 0 13.03 -999 ? OD1 OCS A 36 >ILE^A 142 29.42 71.40 17.94 28.61 70.39 17.50 29.01 70.89 17.72 3 0 12.92 -999 ? OD1 OCS A 36 >ASN^A 143 30.02 76.28 21.25 30.12 77.18 23.18 30.07 76.73 22.22 2 0 9.06 -999 ? O1 SO4 B 702 >ALA^A 144 27.29 74.01 24.19 27.00 72.54 24.52 27.15 73.28 24.36 2 0 9.45 -999 ? O1 SO4 B 702 >ASP^A 145 25.81 77.29 27.41 26.87 78.65 26.17 26.34 77.97 26.79 2 0 8.49 -999 ? O3 SO4 B 702 >ILE^A 146 26.61 73.09 31.16 26.15 71.86 30.76 26.38 72.48 30.96 3 0 6.85 -999 ? O1 SO4 B 702 >ASP^A 147 23.14 76.76 33.44 21.26 77.12 32.68 22.20 76.94 33.06 2 0 11.02 -999 ? O3 SO4 B 702 >GLY^A 148 21.45 73.51 36.13 21.74 74.19 36.51 21.59 73.85 36.32 1 0 12.02 -999 ? O3 SO4 B 702 >TYR^A 149 17.94 72.96 38.99 16.05 71.68 37.39 17.00 72.32 38.19 3 0 13.38 -999 ? O2 SO4 A 701 >VAL^A 150 20.84 70.99 42.76 22.76 70.74 43.79 21.80 70.87 43.27 3 0 15.70 -999 ? O2 SO4 B 702 >LEU^A 151 16.56 69.20 43.77 15.85 69.60 41.78 16.20 69.40 42.77 3 0 16.70 -999 ? O2 SO4 A 701 >ARG.A 152 19.66 69.93 50.71 21.88 71.65 51.98 20.77 70.79 51.34 2 0 21.86 -999 ? O2 SO4 B 702 >GLY.A 153 15.09 65.59 49.48 15.74 65.97 49.91 15.42 65.78 49.69 1 0 20.93 -999 ? OD1 OCS B 36 >GLY.B -1 9.65 62.35 47.63 10.23 62.51 47.05 9.94 62.43 47.34 1 0 20.86 -999 ? OD2 OCS B 36 >HIS.B 0 8.68 68.51 47.50 9.12 70.53 47.13 8.90 69.52 47.31 3 0 22.78 -999 ? O1 SO4 A 701 >MET.B 1 12.55 67.68 45.82 14.20 64.84 45.85 13.37 66.26 45.84 2 0 17.99 -999 ? OD1 OCS B 36 >GLU^B 2 13.24 73.19 48.49 11.28 74.02 48.52 12.26 73.61 48.50 2 0 24.48 -999 ? O2 SO4 A 701 >LYS^B 3 15.68 73.42 44.67 13.91 75.16 38.95 14.80 74.29 41.81 2 0 16.17 -999 ? O3 SO4 A 701 >LEU^B 4 19.78 73.15 47.11 21.23 73.12 48.76 20.51 73.13 47.94 3 0 19.25 -999 ? O2 SO4 B 702 >LYS^B 5 21.01 76.22 44.19 26.55 74.75 46.33 23.78 75.49 45.26 2 0 14.26 -999 ? O2 SO4 B 702 >GLU^B 6 19.65 77.92 39.58 18.85 79.37 38.23 19.25 78.64 38.90 2 0 14.70 -999 ? O3 SO4 B 702 >PHE^B 7 25.35 73.89 38.49 24.28 71.54 37.31 24.81 72.71 37.90 3 0 9.93 -999 ? O2 SO4 B 702 >ARG^B 8 26.54 80.56 32.99 26.16 81.03 29.89 26.35 80.79 31.44 2 0 7.62 -999 ? O3 SO4 B 702 >GLY~B 9 29.29 75.63 33.34 28.90 75.20 33.91 29.10 75.42 33.62 1 0 -3.53 -999 ? O3 SO4 B 702s >ILE~B 10 32.26 71.91 32.48 31.73 70.50 32.02 31.99 71.20 32.25 3 0 -4.03 -999 ? O1 SO4 B 702s >LYS~B 11 33.63 73.44 36.46 36.51 76.61 33.67 35.07 75.03 35.06 2 0 -2.76 -999 ? O4 SO4 B 702s >GLU~B 12 30.41 76.81 38.84 29.18 78.48 38.53 29.79 77.65 38.68 2 0 6.80 -999 ? O3 SO4 B 702 >HIS~B 13 27.45 69.66 35.90 26.02 68.20 35.43 26.74 68.93 35.66 3 0 9.47 -999 ? O1 SO4 B 702 >LEU~B 14 33.07 69.01 38.20 33.62 67.91 36.39 33.34 68.46 37.30 3 0 8.08 -999 ? O2 SO4 B 702 >GLY~B 15 31.96 71.19 41.91 31.28 70.79 41.67 31.62 70.99 41.79 1 0 9.38 -999 ? O2 SO4 B 702 >VAL~B 16 28.35 70.74 43.12 26.81 71.77 41.85 27.58 71.25 42.49 3 0 11.33 -999 ? O2 SO4 B 702 >PHE~B 17 29.17 64.68 41.65 29.16 61.90 42.11 29.16 63.29 41.88 3 0 11.77 -999 ? O OCS B 36 >ARG~B 18 35.50 68.22 43.27 36.04 69.55 40.57 35.77 68.88 41.92 2 0 9.54 -999 ? O2 SO4 B 702 >GLU~B 19 30.43 71.45 47.09 29.55 73.23 46.32 29.99 72.34 46.71 2 0 13.30 -999 ? O2 SO4 B 702 >ALA~B 20 27.20 66.54 47.40 26.26 66.28 46.19 26.73 66.41 46.79 2 0 16.89 -999 ? O OCS B 36 >VAL~B 21 29.49 63.47 47.92 29.70 62.70 45.83 29.60 63.08 46.88 3 0 16.28 -999 ? O OCS B 36 >LYS.B 22 32.13 65.08 50.14 29.09 68.95 53.47 30.61 67.01 51.81 2 0 21.22 -999 ? O2 SO4 B 702 >ASP.B 23 30.48 62.88 54.11 30.65 64.81 55.04 30.57 63.84 54.57 2 0 24.02 -999 ? O2 SO4 B 702 >ALA.B 24 31.44 59.53 50.77 30.81 59.50 49.33 31.12 59.51 50.05 2 0 18.08 -999 ? O OCS B 36 >GLU.B 25 34.28 56.12 53.10 34.78 54.56 54.45 34.53 55.34 53.78 2 0 24.16 -999 ? O OCS B 36 >ARG^B 26 32.75 51.41 49.57 30.96 51.60 52.05 31.85 51.50 50.81 2 0 21.58 -999 ? O OCS B 36 >ILE^B 27 30.76 57.24 44.15 30.07 58.32 44.84 30.41 57.78 44.50 3 0 13.18 -999 ? O OCS B 36 >GLY^B 28 28.43 53.76 42.41 28.23 54.62 42.49 28.33 54.19 42.45 1 0 11.48 -999 ? O OCS B 36 >PHE^B 29 28.92 57.09 38.84 30.36 59.20 40.08 29.64 58.15 39.46 3 0 8.13 -999 ? O OCS B 36 >ALA^B 30 24.36 53.19 37.49 23.28 52.56 38.37 23.82 52.87 37.93 2 0 7.56 -999 ? OD2 OCS B 36 >GLY^B 31 23.36 54.02 33.90 23.73 53.27 33.88 23.55 53.65 33.89 1 0 3.31 -999 ? OD2 OCS B 36 >VAL.B 32 22.73 52.85 30.40 20.97 53.06 29.17 21.85 52.95 29.78 3 0 3.99 -999 ? OD2 OCS B 36 >PRO.B 33 25.42 49.50 29.46 25.29 51.72 29.03 25.35 50.61 29.24 3 0 6.14 -999 ? N OCS B 36 >GLY.B 34 27.09 54.00 25.83 26.85 54.35 26.56 26.97 54.17 26.19 1 0 4.49 -999 ? N OCS B 36 >VAL.B 35 25.04 57.08 26.45 22.88 57.43 26.49 23.96 57.25 26.47 3 0 2.80 -999 ? N OCS B 36 >CYH?B 36 25.49 57.25 30.26 22.76 57.14 31.00 24.13 57.20 30.63 2 0 0.00 -999 ? SG OCS B 36 >THR.B 37 28.91 55.63 30.76 29.67 53.70 30.11 29.29 54.66 30.44 2 0 4.36 -999 ? C OCS B 36 >PRO.B 38 30.08 58.44 27.52 30.25 58.31 29.79 30.16 58.38 28.66 3 0 4.16 -999 ? C OCS B 36 >PHE.B 39 26.90 61.77 31.37 26.18 62.98 28.95 26.54 62.37 30.16 3 0 4.97 -999 ? O OCS B 36 >ALA.B 40 29.90 58.17 35.11 29.64 56.66 35.02 29.77 57.41 35.06 2 0 4.19 -999 ? O OCS B 36 >GLN.B 41 33.93 56.65 32.31 34.09 55.94 30.30 34.01 56.30 31.31 2 0 7.13 -999 ? O OCS B 36 >LEU.B 42 32.39 63.26 33.20 32.76 65.40 32.93 32.57 64.33 33.06 3 0 7.08 -999 ? N OCS A 36 >PHE.B 43 29.77 63.75 37.36 28.54 66.04 36.27 29.16 64.89 36.82 3 0 9.02 -999 ? O OCS B 36 >ALA.B 44 34.19 59.80 38.77 34.34 58.35 38.17 34.27 59.07 38.47 2 0 9.58 -999 ? O OCS B 36 >TYR.B 45 38.79 62.89 35.97 41.35 63.98 35.67 40.07 63.43 35.82 3 0 7.05 -999 ? N OCS A 36 >ALA.B 46 35.93 64.76 39.58 34.52 65.39 39.36 35.22 65.08 39.47 2 0 10.79 -999 ? N OCS A 36 >VAL.B 47 36.05 62.55 42.76 33.88 62.41 43.14 34.96 62.48 42.95 3 0 14.42 -999 ? N OCS A 36 >ARG.B 48 41.58 62.15 39.55 41.61 65.23 39.29 41.60 63.69 39.42 2 0 10.47 -999 ? N OCS A 36 >ASP.B 49 40.19 61.46 46.40 38.35 62.58 46.52 39.27 62.02 46.46 2 0 17.47 -999 ? N OCS A 36 >LYS.B 50 37.12 57.97 46.12 34.91 61.57 49.02 36.01 59.77 47.57 2 0 19.32 -999 ? O OCS B 36 >ASP^B 51 36.44 53.26 46.54 36.34 51.23 45.94 36.39 52.25 46.24 2 0 18.07 -999 ? O OCS B 36 >ASN^B 52 34.40 55.70 41.41 34.70 57.49 42.50 34.55 56.59 41.96 2 0 13.10 -999 ? O OCS B 36 >ILE^B 53 31.85 50.57 41.01 31.50 49.76 42.25 31.68 50.17 41.63 3 0 13.22 -999 ? O OCS B 36 >PHE^B 54 29.57 52.17 34.73 27.49 52.45 32.81 28.53 52.31 33.77 3 0 5.79 -999 ? C OCS B 36 >ILE^B 55 25.97 49.73 38.42 25.40 49.45 39.60 25.68 49.59 39.01 3 0 10.43 -999 ? OD2 OCS B 36 >PRO^B 56 26.72 46.69 33.84 25.97 48.77 34.39 26.34 47.73 34.11 3 0 9.51 -999 ? CB OCS B 36 >ASN.B 57 21.26 48.20 32.76 21.62 48.65 30.72 21.44 48.43 31.74 2 0 7.77 -999 ? OD2 OCS B 36 >THR.B 58 20.64 47.72 36.93 18.47 47.92 36.91 19.56 47.82 36.92 2 0 10.37 -999 ? OD2 OCS B 36 >ASP~B 59 23.54 44.10 35.61 24.03 42.06 35.93 23.78 43.08 35.77 2 0 14.94 -999 ? OD2 OCS B 36 >PHE~B 60 25.33 45.30 42.63 26.86 46.00 44.90 26.10 45.65 43.76 3 0 16.44 -999 ? OD2 OCS B 36 >SER~B 61 26.91 41.77 39.48 25.79 40.31 37.94 26.35 41.04 38.71 2 0 17.50 -999 ? OD2 OCS B 36 >LYS~B 62 28.49 43.28 36.37 25.68 40.06 33.10 27.08 41.67 34.73 2 0 16.70 -999 ? CB OCS B 36 >ALA.B 63 29.76 46.42 38.17 29.45 46.86 39.58 29.61 46.64 38.88 2 0 13.58 -999 ? O OCS B 36 >ARG^B 64 34.12 45.92 33.81 35.36 43.15 33.42 34.74 44.53 33.61 2 0 16.45 -999 ? C OCS B 36 >LYS^B 65 35.89 49.71 39.00 39.65 46.55 43.04 37.77 48.13 41.02 2 0 20.14 -999 ? O OCS B 36 >LEU^B 66 35.26 54.34 37.77 33.41 54.58 36.68 34.34 54.46 37.23 3 0 9.51 -999 ? O OCS B 36 >GLU^B 67 40.97 51.60 36.10 42.29 49.91 35.97 41.63 50.76 36.04 2 0 17.27 -999 ? C OCS A 36 >VAL^B 68 42.28 56.55 36.61 42.32 58.61 37.35 42.30 57.58 36.98 3 0 11.75 -999 ? N OCS A 36 >THR^B 69 44.91 55.90 33.98 43.79 54.62 32.60 44.35 55.26 33.29 2 0 12.50 -999 ? C OCS A 36 >GLU.B 70 48.37 57.23 29.84 50.22 56.85 28.80 49.30 57.04 29.32 2 0 14.66 -999 ? C OCS A 36 >TYR.B 71 44.72 56.81 27.57 46.71 56.17 25.71 45.72 56.49 26.64 3 0 11.21 -999 ? C OCS A 36 >GLY^B 72 41.44 59.34 32.11 41.76 58.53 32.18 41.60 58.94 32.14 1 0 7.48 -999 ? N OCS A 36 >VAL^B 73 38.96 57.05 33.80 37.58 57.52 35.44 38.27 57.29 34.62 3 0 9.87 -999 ? N OCS A 36 >GLU^B 74 40.71 54.05 30.79 42.27 53.12 29.66 41.49 53.58 30.22 2 0 12.20 -999 ? C OCS A 36 >LEU^B 75 35.59 49.80 32.67 33.57 50.70 32.56 34.58 50.25 32.61 3 0 10.40 -999 ? C OCS B 36 >GLY^B 76 38.75 47.95 35.55 37.95 47.80 35.44 38.35 47.88 35.50 1 0 15.52 -999 ? O OCS B 36 >GLU^B 77 38.68 44.15 39.60 39.93 42.89 40.76 39.30 43.52 40.18 2 0 21.46 -999 ? O OCS B 36 >ILE^B 78 33.86 41.95 37.94 32.48 42.10 37.38 33.17 42.02 37.66 3 0 17.63 -999 ? C OCS B 36 >SER.B 79 33.68 44.82 41.69 34.80 46.44 43.14 34.24 45.63 42.42 2 0 17.73 -999 ? O OCS B 36 >PRO.B 80 30.47 41.95 42.95 30.81 44.22 42.78 30.64 43.08 42.87 3 0 18.70 -999 ? O OCS B 36 >GLY.B 81 30.78 46.05 46.37 30.28 46.39 45.74 30.53 46.22 46.05 1 0 19.06 -999 ? O OCS B 36 >ASN.B 82 26.90 47.75 48.80 27.76 46.90 50.50 27.33 47.32 49.65 2 0 21.60 -999 ? OD2 OCS B 36 >VAL^B 83 28.46 51.90 48.00 27.87 52.11 45.83 28.17 52.00 46.92 3 0 16.29 -999 ? O OCS B 36 >ASP^B 84 28.48 55.12 51.63 30.37 55.96 51.19 29.43 55.54 51.41 2 0 19.82 -999 ? O OCS B 36 >VAL^B 85 26.40 56.94 47.56 26.72 59.13 47.32 26.56 58.04 47.44 3 0 15.78 -999 ? O OCS B 36 >LEU^B 86 23.48 54.31 44.79 22.96 52.82 43.27 23.22 53.57 44.03 3 0 12.46 -999 ? OD2 OCS B 36 >VAL^B 87 24.15 57.82 41.66 25.55 59.56 41.34 24.85 58.69 41.50 3 0 10.17 -999 ? O OCS B 36 >LEU^B 88 19.96 56.72 39.49 19.20 55.08 40.73 19.58 55.90 40.11 3 0 8.53 -999 ? OD2 OCS B 36 >LEU^B 89 23.25 57.93 34.85 25.30 58.36 35.53 24.27 58.14 35.19 3 0 4.22 -999 ? OD1 OCS B 36 >GLY.B 90 19.12 59.85 33.72 19.57 59.21 33.49 19.34 59.53 33.61 1 0 4.51 -999 ? OD1 OCS B 36 >GLY~B 91 19.31 57.28 30.93 19.07 57.19 31.71 19.19 57.24 31.32 1 0 3.03 -999 ? OD2 OCS B 36 >LEU~B 92 18.29 54.54 34.83 19.89 53.23 35.48 19.09 53.88 35.15 3 0 4.97 -999 ? OD2 OCS B 36 >SER~B 93 14.58 56.51 33.24 14.89 58.94 33.30 14.73 57.72 33.27 2 0 7.70 -999 ? OD2 OCS B 36 >MET.B 94 14.23 56.49 29.47 17.26 58.92 28.22 15.75 57.70 28.84 2 0 5.72 -999 ? OD3 OCS B 36 >PRO.B 95 10.13 56.26 27.99 11.86 54.84 28.30 10.99 55.55 28.15 3 0 8.41 -999 ? OD3 OCS C 36 >GLY.B 96 12.67 51.13 26.19 13.02 51.17 26.92 12.85 51.15 26.55 1 0 6.84 -999 ? OD3 OCS C 36 >ILE.B 97 15.85 48.60 28.33 15.40 48.14 28.99 15.63 48.37 28.66 3 0 10.69 -999 ? OD2 OCS B 36 >GLY.B 98 15.96 52.54 30.81 15.61 51.75 30.42 15.79 52.15 30.62 1 0 7.20 -999 ? OD2 OCS B 36 >SER.B 99 15.21 49.85 33.41 17.38 48.80 33.83 16.29 49.33 33.62 2 0 9.02 -999 ? OD2 OCS B 36 >ASP~B 100 10.79 47.94 34.67 10.52 46.42 36.11 10.65 47.18 35.39 2 0 15.72 -999 ? OD2 OCS B 36 >ILE~B 101 10.10 51.72 38.64 10.12 52.34 39.19 10.11 52.03 38.92 3 0 14.43 -999 ? OD2 OCS B 36 >GLU~B 102 9.73 45.64 41.35 9.09 46.97 42.88 9.41 46.31 42.11 2 0 19.33 -999 ? OD2 OCS B 36 >ASP~B 103 14.98 46.47 37.38 14.03 44.78 36.49 14.51 45.63 36.93 2 0 14.74 -999 ? OD2 OCS B 36 >VAL~B 104 15.87 50.10 39.95 15.79 52.11 39.04 15.83 51.11 39.49 3 0 11.05 -999 ? OD2 OCS B 36 >LYS~B 105 14.43 49.59 43.47 8.54 51.89 44.02 11.49 50.74 43.75 2 0 18.62 -999 ? OD2 OCS B 36 >LYS~B 106 16.14 46.21 43.71 18.16 40.81 41.69 17.15 43.51 42.70 2 0 18.71 -999 ? OD2 OCS B 36 >LEU~B 107 19.62 48.71 41.37 21.66 49.21 40.75 20.64 48.96 41.06 3 0 11.80 -999 ? OD2 OCS B 36 >VAL~B 108 19.04 50.47 45.38 17.99 52.43 45.53 18.52 51.45 45.45 3 0 14.78 -999 ? OD2 OCS B 36 >GLU~B 109 17.03 45.75 49.02 16.42 46.80 50.79 16.73 46.27 49.90 2 0 21.84 -999 ? OD2 OCS B 36 >ASP~B 110 21.42 44.75 45.36 19.98 43.19 45.28 20.70 43.97 45.32 2 0 18.82 -999 ? OD2 OCS B 36 >ALA~B 111 23.94 48.21 45.86 24.02 48.77 44.43 23.98 48.49 45.14 2 0 14.73 -999 ? OD2 OCS B 36 >LEU^B 112 22.16 52.09 48.14 22.44 54.22 48.69 22.30 53.15 48.42 3 0 16.78 -999 ? OD2 OCS B 36 >GLU^B 113 27.00 50.71 52.49 28.42 51.82 53.60 27.71 51.26 53.04 2 0 22.72 -999 ? O OCS B 36 >GLU^B 114 20.21 50.16 56.40 18.56 50.33 55.00 19.39 50.25 55.70 2 0 24.08 -999 ? OD2 OCS B 36 >GLY^B 115 21.89 54.48 55.58 22.08 54.24 54.83 21.99 54.36 55.20 1 0 23.72 -999 ? OD2 OCS B 36 >GLY^B 116 23.63 55.51 52.32 22.80 55.65 52.51 23.21 55.58 52.41 1 0 20.47 -999 ? OD2 OCS B 36 >GLU^B 117 22.84 60.88 49.98 23.14 61.92 51.79 22.99 61.40 50.88 2 0 20.66 -999 ? OD2 OCS B 36 >LEU^B 118 19.14 57.37 46.78 18.34 56.23 45.05 18.74 56.80 45.92 3 0 14.36 -999 ? OD2 OCS B 36 >MET^B 119 21.43 60.55 44.15 24.80 62.58 45.50 23.11 61.56 44.83 2 0 14.87 -999 ? O OCS B 36 >GLY^B 120 20.32 61.34 40.58 20.89 61.88 40.96 20.60 61.61 40.77 1 0 9.99 -999 ? OD1 OCS B 36 >LEU^B 121 23.96 62.62 37.85 25.68 63.45 38.74 24.82 63.04 38.29 3 0 8.60 -999 ? OD1 OCS B 36 >CYH^B 122 20.51 63.87 34.81 18.04 64.51 35.93 19.27 64.19 35.37 2 0 8.88 -999 ? OD1 OCS B 36 >TYR^B 123 22.32 66.09 31.07 25.02 65.98 31.79 23.67 66.04 31.43 3 0 7.06 -999 ? O2 SO4 A 701 >MET.B 124 16.82 68.05 30.80 18.30 69.69 28.42 17.56 68.87 29.61 2 0 -4.35 -999 ? O2 SO4 A 701s >ASP~B 125 13.87 68.23 34.01 12.98 68.54 35.90 13.42 68.39 34.96 2 0 10.83 -999 ? O1 SO4 A 701 >MET~B 126 14.67 63.46 32.97 14.94 62.04 30.04 14.81 62.75 31.51 2 0 4.88 -999 ? O1 SO4 A 701 >PHE~B 127 16.06 61.12 37.49 18.30 59.46 37.23 17.18 60.29 37.36 3 0 8.26 -999 ? OD2 OCS B 36 >ALA~B 128 11.15 64.47 37.32 11.30 65.98 37.42 11.22 65.23 37.37 2 0 12.26 -999 ? O1 SO4 A 701 >ARG~B 129 11.39 66.49 31.40 12.09 65.49 28.60 11.74 65.99 30.00 2 0 4.89 -999 ? O1 SO4 A 701 >ALA~B 130 9.62 60.26 34.16 10.90 59.39 34.11 10.26 59.83 34.14 2 0 10.98 -999 ? O1 SO4 A 701 >GLY~B 131 7.74 60.51 37.52 8.56 60.36 37.48 8.15 60.43 37.50 1 0 14.80 -999 ? O1 SO4 A 701 >TRP~B 132 11.07 57.25 37.14 14.46 55.26 36.87 12.77 56.26 37.01 3 0 10.53 -999 ? OD2 OCS B 36 >TYR~B 133 11.65 64.27 41.51 13.77 65.76 40.35 12.71 65.02 40.93 3 0 15.07 -999 ? O1 SO4 A 701 >GLU~B 134 5.56 61.88 42.44 3.48 62.14 42.04 4.52 62.01 42.24 2 0 20.52 -999 ? O1 SO4 A 701 >LEU~B 135 8.72 56.09 41.25 7.19 55.67 39.79 7.95 55.88 40.52 3 0 16.46 -999 ? OD2 OCS B 36 >LEU~B 136 13.20 56.89 43.50 13.87 55.24 42.29 13.54 56.06 42.90 3 0 13.84 -999 ? OD2 OCS B 36 >ASP.B 137 13.10 57.93 48.85 13.23 59.18 50.55 13.16 58.56 49.70 2 0 20.77 -999 ? OD2 OCS B 36 >PHE.B 138 16.25 60.80 43.67 16.27 59.49 41.17 16.26 60.14 42.42 3 0 12.55 -999 ? OD2 OCS B 36 >ASP.B 139 19.50 61.81 49.45 18.78 60.22 50.62 19.14 61.02 50.03 2 0 19.36 -999 ? OD2 OCS B 36 >CYH^B 140 19.91 64.82 46.10 22.24 66.39 45.55 21.08 65.60 45.82 2 0 16.29 -999 ? OD1 OCS B 36 >VAL^B 141 19.44 65.30 42.37 17.68 64.70 41.16 18.56 65.00 41.77 3 0 12.98 -999 ? OD1 OCS B 36 >ILE^B 142 23.27 67.22 40.28 24.56 67.58 40.74 23.91 67.40 40.51 3 0 12.86 -999 ? OD1 OCS B 36 >ASN^B 143 18.51 68.54 37.00 17.59 68.81 35.07 18.05 68.68 36.03 2 0 9.02 -999 ? O2 SO4 A 701 >ALA^B 144 21.65 70.19 33.99 23.12 69.83 33.64 22.39 70.01 33.81 2 0 9.35 -999 ? O2 SO4 A 701 >ASP^B 145 19.17 72.78 30.78 17.56 72.32 32.12 18.36 72.55 31.45 2 0 8.62 -999 ? O2 SO4 A 701 >ILE^B 146 22.71 70.52 26.95 24.14 70.25 27.13 23.42 70.39 27.04 3 0 6.81 -999 ? O2 SO4 A 701 >ASP^B 147 20.87 75.31 24.76 21.35 76.95 25.93 21.11 76.13 25.35 2 0 10.98 -999 ? O3 SO4 A 701 >GLY^B 148 24.34 75.49 22.05 23.60 75.47 21.67 23.97 75.48 21.86 1 0 11.83 -999 ? O3 SO4 A 701 >TYR^B 149 26.18 78.55 19.28 28.01 79.73 21.01 27.09 79.14 20.14 3 0 13.39 -999 ? O1 SO4 B 702 >VAL^B 150 26.86 75.11 15.46 26.37 73.27 14.41 26.62 74.19 14.93 3 0 15.83 -999 ? O4 SO4 A 701 >LEU^B 151 30.13 78.35 14.35 30.11 79.22 16.32 30.12 78.79 15.34 3 0 16.90 -999 ? O1 SO4 B 702 >ARG.B 152 28.32 75.63 7.62 25.88 74.41 6.25 27.10 75.02 6.93 2 0 21.97 -999 ? O4 SO4 A 701 >GLY.B 153 34.20 78.42 8.82 33.57 78.16 8.31 33.89 78.29 8.56 1 0 20.91 -999 ? OD1 OCS A 36 >GLY.C -1 17.92 64.43 2.01 17.50 64.28 2.68 17.71 64.36 2.35 1 0 20.97 -999 ? OD2 OCS C 36 >HIS.C 0 15.28 70.07 2.02 14.12 71.63 2.82 14.70 70.85 2.42 3 0 22.97 -999 ? O4 SO4 A 701 >MET.C 1 12.54 67.39 3.96 12.74 64.12 4.03 12.64 65.76 3.99 2 0 17.92 -999 ? OD1 OCS C 36 >GLU.C 2 8.70 71.37 1.17 8.19 71.56 -0.88 8.45 71.46 0.14 2 0 25.87 -999 ? O4 SO4 C 703 >LYS.C 3 6.75 70.46 5.15 7.06 72.90 11.05 6.91 71.68 8.10 2 0 18.26 -999 ? O3 SO4 A 701 >LEU.C 4 3.28 68.03 2.88 1.86 67.33 1.31 2.57 67.68 2.09 3 0 18.95 -999 ? O4 SO4 C 703 >LYS.C 5 0.78 70.05 5.67 -3.05 65.60 3.30 -1.14 67.83 4.49 2 0 14.46 -999 ? O4 SO4 C 703 >GLU.C 6 0.92 72.24 10.05 0.57 74.20 10.79 0.75 73.22 10.42 2 0 15.14 -999 ? O3 SO4 C 703 >PHE.C 7 -1.55 65.65 11.34 0.60 64.25 12.58 -0.48 64.95 11.96 3 0 9.92 -999 ? O4 SO4 C 703 >ARG~C 8 -7.15 70.35 16.04 -9.79 70.81 17.56 -8.47 70.58 16.80 2 0 6.19 -999 ? O3 SO4 C 703 >GLY~C 9 -5.88 64.93 16.47 -5.33 64.81 15.91 -5.60 64.87 16.19 1 0 -3.54 -999 ? O3 SO4 C 703s >ILE~C 10 -6.26 60.19 17.32 -5.09 59.28 17.80 -5.67 59.74 17.56 3 0 -4.14 -999 ? O2 SO4 C 703s >LYS~C 11 -8.17 60.81 13.33 -12.46 61.99 16.24 -10.31 61.40 14.78 2 0 -2.55 -999 ? O1 SO4 C 703s >GLU~C 12 -7.35 65.33 10.96 -7.26 67.41 11.19 -7.30 66.37 11.07 2 0 6.84 -999 ? O3 SO4 C 703 >HIS~C 13 -0.96 60.96 14.02 1.01 60.42 14.54 0.03 60.69 14.28 3 0 9.57 -999 ? O2 SO4 C 703 >LEU~C 14 -5.20 57.35 11.71 -4.97 56.26 13.53 -5.09 56.80 12.62 3 0 7.89 -999 ? O4 SO4 C 703 >GLY~C 15 -5.57 59.82 7.97 -4.78 59.81 8.21 -5.17 59.81 8.09 1 0 9.28 -999 ? O4 SO4 C 703 >VAL~C 16 -2.30 61.38 6.74 -1.64 63.02 8.07 -1.97 62.20 7.40 3 0 11.27 -999 ? O4 SO4 C 703 >PHE~C 17 0.35 55.88 8.19 1.82 53.52 7.78 1.08 54.70 7.98 3 0 11.76 -999 ? O OCS C 36 >ARG~C 18 -6.92 55.32 6.57 -8.00 56.20 9.26 -7.46 55.76 7.91 2 0 9.40 -999 ? O4 SO4 C 703 >GLU~C 19 -4.37 60.83 2.79 -4.51 62.88 3.39 -4.44 61.86 3.09 2 0 13.49 -999 ? O4 SO4 C 703 >ALA~C 20 0.94 58.39 2.47 1.85 58.65 3.70 1.39 58.52 3.08 2 0 16.80 -999 ? O OCS C 36 >VAL~C 21 0.66 54.59 1.99 0.88 53.77 4.00 0.77 54.18 2.99 3 0 16.24 -999 ? O OCS C 36 >LYS.C 22 -2.39 54.54 -0.34 -2.89 59.98 -3.55 -2.64 57.26 -1.94 2 0 20.74 -999 ? O4 SO4 C 703 >ASP.C 23 0.09 53.49 -4.25 -1.14 55.01 -5.13 -0.53 54.25 -4.69 2 0 23.89 -999 ? O4 SO4 C 703 >ALA.C 24 1.26 50.25 -0.96 1.93 50.63 0.37 1.60 50.44 -0.29 2 0 18.15 -999 ? O OCS C 36 >GLU.C 25 0.19 45.95 -3.11 0.75 44.65 -4.70 0.47 45.30 -3.91 2 0 24.19 -999 ? O OCS C 36 >ARG^C 26 5.13 42.04 2.16 5.45 40.24 4.66 5.29 41.14 3.41 2 0 17.20 -999 ? O OCS C 36 >ILE^C 27 3.19 48.61 5.45 2.60 49.93 5.52 2.90 49.27 5.48 3 0 13.06 -999 ? O OCS C 36 >GLY^C 28 6.95 46.95 7.38 6.67 47.77 7.27 6.81 47.36 7.33 1 0 11.53 -999 ? O OCS C 36 >PHE^C 29 4.69 49.50 10.85 2.33 50.45 9.58 3.51 49.97 10.22 3 0 8.27 -999 ? O OCS C 36 >ALA^C 30 10.59 48.80 12.38 11.88 48.87 11.52 11.23 48.84 11.95 2 0 7.52 -999 ? OD2 OCS C 36 >GLY^C 31 10.99 50.06 15.93 11.11 49.23 15.96 11.05 49.64 15.95 1 0 3.32 -999 ? OD2 OCS C 36 >VAL.C 32 12.22 49.46 19.41 13.58 50.63 20.64 12.90 50.04 20.03 3 0 4.00 -999 ? OD2 OCS C 36 >PRO.C 33 11.73 45.18 20.25 10.70 47.10 20.83 11.22 46.14 20.54 3 0 6.17 -999 ? N OCS C 36 >GLY.C 34 7.92 47.97 24.03 7.94 48.41 23.30 7.93 48.19 23.67 1 0 4.56 -999 ? N OCS C 36 >VAL.C 35 7.92 51.70 23.43 9.80 52.57 24.15 8.86 52.14 23.79 3 0 3.04 -999 ? N OCS C 36 >CYH?C 36 7.48 51.62 19.62 9.78 53.02 18.85 8.63 52.32 19.23 2 0 0.00 -999 ? SG OCS C 36 >THR.C 37 5.48 48.38 19.12 5.95 46.35 19.76 5.72 47.36 19.44 2 0 4.36 -999 ? C OCS C 36 >PRO.C 38 3.04 50.05 22.35 2.87 49.82 20.10 2.95 49.93 21.23 3 0 4.18 -999 ? C OCS C 36 >PHE.C 39 3.90 54.54 18.59 3.82 55.98 20.96 3.86 55.26 19.77 3 0 4.98 -999 ? O OCS C 36 >ALA.C 40 3.35 49.97 14.81 4.37 48.86 14.92 3.86 49.42 14.86 2 0 4.06 -999 ? O OCS C 36 >GLN.C 41 0.74 46.42 17.47 0.85 45.74 19.50 0.79 46.08 18.49 2 0 7.27 -999 ? O OCS C 36 >LEU.C 42 -1.69 52.77 16.69 -3.11 54.35 16.98 -2.40 53.56 16.84 3 0 8.63 -999 ? O OCS C 36 >PHE.C 43 0.32 54.74 12.57 0.03 57.38 13.58 0.18 56.06 13.08 3 0 9.08 -999 ? O OCS C 36 >ALA.C 44 -1.17 48.98 11.07 -0.48 47.70 11.62 -0.83 48.34 11.35 2 0 9.56 -999 ? O OCS C 36 >TYR.C 45 -6.72 48.92 13.88 -9.46 48.35 13.98 -8.09 48.63 13.93 3 0 14.17 -999 ? O4 SO4 C 703 >ALA.C 46 -5.38 52.20 10.30 -4.57 53.49 10.46 -4.98 52.85 10.38 2 0 11.64 -999 ? O4 SO4 C 703 >VAL.C 47 -4.23 50.34 7.18 -2.32 51.41 6.78 -3.27 50.87 6.98 3 0 14.32 -999 ? O OCS C 36 >ARG.C 48 -8.75 46.81 10.40 -10.50 49.38 10.64 -9.62 48.10 10.52 2 0 14.33 -999 ? O4 SO4 C 703 >ASP.C 49 -7.10 47.21 3.61 -6.14 49.13 3.44 -6.62 48.17 3.53 2 0 18.69 -999 ? O4 SO4 C 703 >LYS.C 50 -2.62 45.98 3.73 -2.82 50.35 0.54 -2.72 48.16 2.14 2 0 19.56 -999 ? O OCS C 36 >ASP^C 51 0.17 42.04 3.61 -1.42 40.65 3.20 -0.63 41.34 3.40 2 0 19.49 -999 ? O OCS C 36 >ASN^C 52 0.83 45.45 8.49 -0.45 46.80 7.39 0.19 46.13 7.94 2 0 13.06 -999 ? O OCS C 36 >ILE^C 53 5.78 42.42 8.76 6.50 41.92 7.56 6.14 42.17 8.16 3 0 13.28 -999 ? O OCS C 36 >PHE^C 54 6.82 45.08 15.08 8.39 46.30 17.05 7.60 45.69 16.07 3 0 5.89 -999 ? C OCS C 36 >ILE^C 55 11.17 44.93 11.44 11.74 45.00 10.22 11.46 44.97 10.83 3 0 10.52 -999 ? OD2 OCS C 36 >PRO^C 56 12.18 42.17 16.10 11.65 44.28 15.51 11.91 43.22 15.80 3 0 9.46 -999 ? CB OCS C 36 >ASN.C 57 15.96 46.36 17.09 15.46 46.58 19.17 15.71 46.47 18.13 2 0 7.80 -999 ? OD2 OCS C 36 >THR.C 58 16.67 46.19 12.83 18.44 47.55 12.82 17.55 46.87 12.83 2 0 10.51 -999 ? OD2 OCS C 36 >ASP~C 59 16.35 41.64 14.38 17.08 39.71 14.08 16.72 40.67 14.23 2 0 14.94 -999 ? OD2 OCS C 36 >PHE~C 60 14.24 41.71 7.28 12.62 41.31 5.01 13.43 41.51 6.14 3 0 16.45 -999 ? OD2 OCS C 36 >SER~C 61 14.71 37.81 10.43 16.56 37.31 11.95 15.63 37.56 11.19 2 0 17.49 -999 ? OD2 OCS C 36 >LYS~C 62 12.50 38.28 13.50 16.45 38.29 18.29 14.47 38.28 15.90 2 0 15.46 -999 ? CB OCS C 36 >ALA.C 63 9.74 40.15 11.60 9.87 40.72 10.19 9.80 40.44 10.90 2 0 13.59 -999 ? O OCS C 36 >ARG^C 64 6.46 37.39 15.95 6.84 34.35 16.40 6.65 35.87 16.17 2 0 16.49 -999 ? C OCS C 36 >LYS^C 65 2.79 39.51 10.81 0.83 35.02 6.82 1.81 37.27 8.82 2 0 20.14 -999 ? O OCS C 36 >LEU^C 66 0.93 43.76 12.08 2.32 45.06 13.15 1.62 44.41 12.62 3 0 9.48 -999 ? O OCS C 36 >GLU^C 67 -2.38 38.36 13.38 -2.07 36.29 13.05 -2.23 37.33 13.21 2 0 17.36 -999 ? O OCS C 36 >VAL^C 68 -6.24 41.74 13.31 -7.44 43.41 12.60 -6.84 42.57 12.96 3 0 15.96 -999 ? O OCS C 36 >THR^C 69 -7.99 39.68 15.97 -6.35 39.18 17.30 -7.17 39.43 16.63 2 0 16.88 -999 ? O OCS C 36 >GLU.C 70 -11.54 38.69 20.05 -13.08 37.70 21.15 -12.31 38.20 20.60 2 0 23.21 -999 ? O OCS C 36 >TYR.C 71 -8.24 40.48 22.42 -9.48 38.81 24.25 -8.86 39.65 23.34 3 0 19.18 -999 ? O OCS C 36 >GLY^C 72 -7.13 44.41 17.79 -6.85 43.57 17.80 -6.99 43.99 17.79 1 0 14.43 -999 ? O OCS C 36 >VAL^C 73 -3.73 44.04 16.05 -2.79 45.27 14.48 -3.26 44.65 15.26 3 0 11.34 -999 ? O OCS C 36 >GLU^C 74 -3.40 40.51 19.15 -4.20 38.85 20.24 -3.80 39.68 19.69 2 0 15.80 -999 ? O OCS C 36 >LEU^C 75 3.03 39.86 17.20 4.34 41.61 17.23 3.68 40.74 17.22 3 0 10.44 -999 ? C OCS C 36 >GLY^C 76 1.38 36.51 14.40 2.17 36.85 14.44 1.77 36.68 14.42 1 0 15.54 -999 ? O OCS C 36 >GLU^C 77 3.31 33.60 10.24 3.03 32.07 8.79 3.17 32.84 9.52 2 0 21.23 -999 ? O OCS C 36 >ILE^C 78 8.68 34.19 11.74 9.86 35.02 12.31 9.27 34.61 12.02 3 0 17.72 -999 ? C OCS C 36 >SER.C 79 7.12 36.58 8.02 5.27 38.12 7.22 6.20 37.35 7.62 2 0 16.84 -999 ? O OCS C 36 >PRO.C 80 11.62 36.69 7.86 9.84 37.83 7.05 10.73 37.26 7.45 3 0 18.06 -999 ? O OCS C 36 >GLY.C 81 9.47 38.89 3.02 9.50 39.41 3.61 9.48 39.15 3.31 1 0 19.69 -999 ? O OCS C 36 >ASN.C 82 10.34 42.17 -0.42 12.35 42.26 -0.97 11.34 42.21 -0.69 2 0 21.63 -999 ? OD2 OCS C 36 >VAL^C 83 7.93 45.27 1.68 8.33 45.81 3.82 8.13 45.54 2.75 3 0 16.47 -999 ? O OCS C 36 >ASP^C 84 6.00 48.09 -1.74 4.11 48.94 -1.30 5.05 48.52 -1.52 2 0 19.59 -999 ? O OCS C 36 >VAL^C 85 6.95 50.72 2.30 5.53 52.38 2.46 6.24 51.55 2.38 3 0 15.76 -999 ? O OCS C 36 >LEU^C 86 10.89 50.24 4.99 12.08 49.21 6.55 11.48 49.72 5.77 3 0 12.51 -999 ? OD2 OCS C 36 >VAL^C 87 8.27 52.65 8.08 6.15 53.27 8.46 7.21 52.96 8.27 3 0 10.16 -999 ? O OCS C 36 >LEU^C 88 12.34 54.18 10.35 13.88 53.27 9.12 13.11 53.72 9.73 3 0 8.53 -999 ? OD2 OCS C 36 >LEU^C 89 8.91 53.43 14.97 7.01 52.56 14.31 7.96 53.00 14.64 3 0 4.18 -999 ? OD1 OCS C 36 >GLY.C 90 11.25 57.27 16.09 11.27 56.50 16.30 11.26 56.89 16.19 1 0 4.48 -999 ? OD1 OCS C 36 >GLY~C 91 12.64 55.08 18.89 12.89 55.09 18.07 12.77 55.09 18.48 1 0 3.13 -999 ? OD2 OCS C 36 >LEU~C 92 15.06 53.18 15.06 14.37 51.27 14.35 14.71 52.23 14.70 3 0 5.05 -999 ? OD2 OCS C 36 >SER~C 93 16.99 57.11 16.51 15.41 59.00 16.50 16.20 58.06 16.50 2 0 7.89 -999 ? OD2 OCS C 36 >MET~C 94 17.22 57.41 20.27 13.39 57.77 21.77 15.31 57.59 21.02 2 0 5.84 -999 ? OD3 OCS C 36 >PRO.C 95 20.45 59.48 22.44 20.02 57.36 21.74 20.24 58.42 22.09 3 0 7.48 -999 ? O4 SO4 A 701 >GLY.C 96 20.17 54.26 24.45 19.76 54.26 23.73 19.97 54.26 24.09 1 0 6.34 -999 ? OD3 OCS B 36 >ILE.C 97 15.95 52.44 23.15 14.88 53.18 23.62 15.42 52.81 23.39 3 0 6.13 -999 ? OD3 OCS C 36 >GLY.C 98 18.18 53.00 19.16 18.71 52.55 19.54 18.45 52.77 19.35 1 0 7.47 -999 ? OD2 OCS C 36 >SER.C 99 19.97 51.29 16.28 18.28 49.62 15.83 19.12 50.45 16.05 2 0 8.33 -999 ? OD2 OCS C 36 >ASP~C 100 24.69 51.51 14.97 25.91 51.13 13.28 25.30 51.32 14.12 2 0 15.85 -999 ? OD2 OCS C 36 >ILE~C 101 23.09 55.46 11.04 22.74 56.00 10.52 22.91 55.73 10.78 3 0 14.34 -999 ? OD2 OCS C 36 >GLU~C 102 26.98 52.18 9.18 26.55 53.47 7.50 26.76 52.83 8.34 2 0 18.86 -999 ? OD2 OCS C 36 >ASP~C 103 22.06 48.26 12.30 23.79 47.33 13.14 22.92 47.80 12.72 2 0 14.82 -999 ? OD2 OCS C 36 >VAL~C 104 19.26 50.80 9.70 18.25 52.51 10.62 18.75 51.66 10.16 3 0 11.13 -999 ? OD2 OCS C 36 >LYS~C 105 20.78 51.22 6.21 24.87 55.75 4.81 22.83 53.49 5.51 2 0 19.43 -999 ? OD2 OCS C 36 >LYS~C 106 21.26 47.43 6.00 22.49 42.63 3.79 21.87 45.03 4.89 2 0 20.90 -999 ? OD2 OCS C 36 >LEU~C 107 16.91 47.47 8.32 14.92 46.82 8.97 15.92 47.15 8.64 3 0 11.94 -999 ? OD2 OCS C 36 >VAL~C 108 16.56 49.31 4.28 16.27 51.52 4.10 16.42 50.42 4.19 3 0 14.98 -999 ? OD2 OCS C 36 >GLU~C 109 20.68 47.16 0.23 20.22 48.92 -0.89 20.45 48.04 -0.33 2 0 21.35 -999 ? OD2 OCS C 36 >ASP~C 110 17.72 43.31 4.32 19.76 42.76 4.46 18.74 43.03 4.39 2 0 18.97 -999 ? OD2 OCS C 36 >ALA~C 111 13.69 44.64 3.54 13.24 45.03 4.90 13.46 44.84 4.22 2 0 15.30 -999 ? OD2 OCS C 36 >LEU^C 112 13.03 48.89 1.43 11.70 50.58 1.03 12.37 49.74 1.23 3 0 17.00 -999 ? OD2 OCS C 36 >GLU^C 113 9.71 44.81 -2.48 7.65 44.81 -2.97 8.68 44.81 -2.72 2 0 22.05 -999 ? O OCS C 36 >GLU^C 114 15.29 48.20 -7.11 16.25 47.17 -8.72 15.77 47.68 -7.92 2 0 27.73 -999 ? OD2 OCS C 36 >GLY^C 115 11.56 51.33 -5.95 11.60 50.97 -5.22 11.58 51.15 -5.58 1 0 23.90 -999 ? OD2 OCS C 36 >GLY^C 116 9.94 51.08 -2.48 10.48 51.69 -2.72 10.21 51.38 -2.60 1 0 20.46 -999 ? OD2 OCS C 36 >GLU^C 117 7.65 55.35 -1.54 6.12 56.79 -1.44 6.89 56.07 -1.49 2 0 20.31 -999 ? OD1 OCS C 36 >LEU^C 118 12.71 55.05 3.07 14.03 54.65 4.72 13.37 54.85 3.90 3 0 14.38 -999 ? OD2 OCS C 36 >MET^C 119 9.07 56.54 5.68 5.23 56.40 4.09 7.15 56.47 4.89 2 0 15.05 -999 ? OD1 OCS C 36 >GLY^C 120 9.42 57.74 9.25 8.68 57.93 8.88 9.05 57.83 9.06 1 0 9.90 -999 ? OD1 OCS C 36 >LEU^C 121 5.80 56.86 11.99 3.69 56.85 11.74 4.74 56.85 11.86 3 0 8.33 -999 ? OD1 OCS C 36 >CYH^C 122 7.90 59.86 15.02 9.60 61.84 13.96 8.75 60.85 14.49 2 0 8.89 -999 ? OD1 OCS C 36 >TYR^C 123 5.19 60.66 18.82 3.02 59.03 18.10 4.11 59.84 18.46 3 0 7.48 -999 ? OD1 OCS C 36 >MET.C 124 8.57 65.43 19.10 6.47 65.84 21.49 7.52 65.63 20.30 2 0 -11.04 -999 ? O1 SO4 A 701s >ASP~C 125 10.95 67.24 15.89 11.49 67.98 13.98 11.22 67.61 14.93 2 0 12.56 -999 ? O3 SO4 A 701 >MET~C 126 12.91 62.77 16.94 13.74 61.49 19.76 13.32 62.13 18.35 2 0 -7.18 -999 ? O4 SO4 A 701s >PHE~C 127 13.13 60.03 12.42 12.28 57.35 12.64 12.70 58.69 12.53 3 0 8.24 -999 ? OD2 OCS C 36 >ALA~C 128 15.21 65.61 12.56 14.23 66.78 12.44 14.72 66.19 12.50 2 0 12.65 -999 ? O4 SO4 A 701 >ARG~C 129 13.90 67.13 18.51 13.82 66.11 21.36 13.86 66.62 19.93 2 0 5.03 -999 ? O3 SO4 A 701 >ALA~C 130 18.85 62.95 15.67 18.26 61.52 15.63 18.56 62.24 15.65 2 0 9.52 -999 ? O4 SO4 A 701 >GLY~C 131 20.34 64.21 12.36 19.74 63.64 12.40 20.04 63.92 12.38 1 0 12.38 -999 ? O4 SO4 A 701 >TRP~C 132 19.41 59.65 12.81 17.77 56.08 13.02 18.59 57.87 12.91 3 0 10.56 -999 ? OD2 OCS C 36 >TYR~C 133 15.07 65.09 8.39 12.49 65.14 9.47 13.78 65.11 8.93 3 0 15.25 -999 ? OD1 OCS C 36 >GLU~C 134 21.25 66.54 7.52 22.73 68.03 7.93 21.99 67.29 7.73 2 0 17.48 -999 ? O4 SO4 A 701 >LEU~C 135 21.94 59.88 8.68 23.48 60.60 10.04 22.71 60.24 9.36 3 0 16.44 -999 ? OD2 OCS C 36 >LEU~C 136 17.83 58.06 6.30 18.20 56.29 7.57 18.01 57.17 6.93 3 0 13.84 -999 ? OD2 OCS C 36 >ASP.C 137 17.27 59.03 0.94 16.41 60.11 -0.69 16.84 59.57 0.12 2 0 20.76 -999 ? OD2 OCS C 36 >PHE.C 138 13.15 59.63 6.26 13.74 58.45 8.78 13.44 59.04 7.52 3 0 12.42 -999 ? OD2 OCS C 36 >ASP.C 139 9.85 58.70 0.31 11.31 57.73 -0.80 10.58 58.22 -0.25 2 0 19.36 -999 ? OD2 OCS C 36 >CYH^C 140 7.93 60.92 3.76 5.12 61.01 4.30 6.53 60.97 4.03 2 0 16.22 -999 ? OD1 OCS C 36 >VAL^C 141 8.02 61.63 7.49 9.89 62.00 8.69 8.95 61.81 8.09 3 0 12.88 -999 ? OD1 OCS C 36 >ILE^C 142 3.77 61.27 9.59 2.55 60.79 9.18 3.16 61.03 9.38 3 0 12.81 -999 ? OD1 OCS C 36 >ASN^C 143 6.97 64.83 12.97 7.50 65.59 14.89 7.23 65.21 13.93 2 0 12.03 -999 ? OD1 OCS C 36 >ALA^C 144 3.43 64.41 15.90 2.36 63.35 16.20 2.89 63.88 16.05 2 0 10.98 -999 ? O2 SO4 C 703 >ASP.C 145 4.02 68.04 19.00 5.74 68.50 17.79 4.88 68.27 18.39 2 0 13.47 -999 ? O3 SO4 A 701 >ILE.C 146 2.39 64.32 22.98 1.42 63.34 22.76 1.91 63.83 22.87 3 0 11.33 -999 ? O2 SO4 C 703 >ASP.C 147 0.71 69.43 24.83 2.28 70.16 23.61 1.50 69.80 24.22 2 0 14.04 -999 ? O2 SO4 C 703 >GLY.C 148 -1.78 67.36 27.80 -1.21 67.81 28.16 -1.50 67.59 27.98 1 0 12.46 -999 ? O2 SO4 C 703 >TYR.C 149 -4.68 69.27 29.74 -5.10 70.17 27.11 -4.89 69.72 28.43 3 0 12.78 -999 ? O2 SO4 C 703 >VAL.C 150 -3.78 65.67 34.36 -2.23 64.54 35.47 -3.00 65.10 34.92 3 0 17.63 -999 ? O2 SO4 C 703 >LEU.C 151 -8.36 66.41 35.43 -8.74 67.24 33.45 -8.55 66.82 34.44 3 0 16.65 -999 ? O2 SO4 C 703 >ARG.C 152 -5.19 65.39 42.14 -2.54 65.69 43.62 -3.86 65.54 42.88 2 0 25.64 -999 ? O1 SO4 A 701 >GLY.C 153 -11.68 64.24 40.89 -11.06 64.11 41.43 -11.37 64.17 41.16 1 0 22.88 -999 ? O2 SO4 C 703 >GLY.D -1 46.03 108.88 18.72 46.01 108.22 19.23 46.02 108.55 18.98 1 0 21.12 -999 ? OD2 OCS D 36 >HIS.D 0 39.81 108.17 18.79 37.99 107.33 19.42 38.90 107.75 19.10 3 0 22.96 -999 ? O3 SO4 E 705 >MET.D 1 41.54 104.69 20.55 44.67 103.70 20.55 43.10 104.19 20.55 2 0 18.04 -999 ? OD1 OCS D 36 >GLU^D 2 36.32 102.72 17.98 35.19 104.46 18.45 35.75 103.59 18.21 2 0 24.23 -999 ? O4 SO4 E 705 >LYS^D 3 36.89 100.18 21.80 32.76 97.50 22.50 34.83 98.84 22.15 2 0 18.79 -999 ? O3 SO4 D 704 >LEU^D 4 37.99 96.10 19.47 38.14 94.53 17.90 38.07 95.32 18.69 3 0 18.85 -999 ? O4 SO4 D 704 >LYS^D 5 35.22 94.49 22.35 38.25 89.42 19.94 36.73 91.96 21.15 2 0 14.38 -999 ? O4 SO4 D 704 >GLU^D 6 33.10 95.30 26.49 31.57 95.90 27.82 32.34 95.60 27.16 2 0 15.13 -999 ? O3 SO4 D 704 >PHE^D 7 38.64 90.82 27.97 40.70 92.29 29.20 39.67 91.56 28.58 3 0 9.84 -999 ? O4 SO4 D 704 >ARG^D 8 32.55 88.59 33.37 33.06 88.78 36.43 32.80 88.68 34.90 2 0 7.35 -999 ? O3 SO4 D 704 >GLY~D 9 37.98 86.48 33.10 38.31 86.98 32.53 38.14 86.73 32.82 1 0 -3.56 -999 ? O3 SO4 D 704s >ILE~D 10 42.35 84.54 33.95 43.57 85.39 34.37 42.96 84.97 34.16 3 0 -4.12 -999 ? O2 SO4 D 704s >LYS~D 11 41.05 82.91 29.96 39.14 78.69 32.72 40.10 80.80 31.34 2 0 -3.26 -999 ? O1 SO4 D 704s >GLU~D 12 37.02 85.29 27.60 35.11 86.14 27.90 36.07 85.72 27.75 2 0 6.93 -999 ? O3 SO4 D 704 >HIS~D 13 43.33 89.75 30.57 44.49 91.44 31.05 43.91 90.60 30.81 3 0 9.56 -999 ? O2 SO4 D 704 >LEU~D 14 45.29 84.52 28.28 46.49 84.25 30.08 45.89 84.39 29.18 3 0 8.07 -999 ? O4 SO4 D 704 >GLY~D 15 42.85 85.09 24.56 43.10 85.80 24.81 42.98 85.45 24.68 1 0 9.34 -999 ? O4 SO4 D 704 >VAL~D 16 42.48 88.68 23.39 41.15 89.86 24.63 41.81 89.27 24.01 3 0 11.28 -999 ? O4 SO4 D 704 >PHE~D 17 48.56 89.30 24.71 51.24 90.01 24.24 49.90 89.65 24.48 3 0 11.79 -999 ? O OCS D 36 >ARG~D 18 46.58 82.31 22.99 45.37 81.53 25.69 45.98 81.92 24.34 2 0 9.60 -999 ? O4 SO4 D 704 >GLU~D 19 42.14 86.53 19.28 40.22 87.13 20.00 41.18 86.83 19.64 2 0 13.47 -999 ? O4 SO4 D 704 >ALA~D 20 46.33 90.73 19.07 46.44 91.63 20.32 46.39 91.18 19.69 2 0 16.74 -999 ? O OCS D 36 >VAL~D 21 49.81 89.16 18.58 50.70 89.12 20.63 50.26 89.14 19.61 3 0 16.17 -999 ? O OCS D 36 >LYS.D 22 48.79 86.32 16.24 43.63 87.57 13.00 46.21 86.94 14.62 2 0 20.78 -999 ? O4 SO4 D 704 >ASP.D 23 50.43 88.58 12.33 48.75 87.78 11.29 49.59 88.18 11.81 2 0 24.08 -999 ? O4 SO4 D 704 >ALA.D 24 53.96 88.52 15.66 53.82 88.97 17.09 53.89 88.74 16.38 2 0 17.98 -999 ? O OCS D 36 >GLU.D 25 58.26 87.46 13.60 59.25 86.73 11.83 58.76 87.10 12.72 2 0 23.94 -999 ? O OCS D 36 >ARG^D 26 63.09 89.38 18.52 64.98 89.43 20.94 64.04 89.40 19.73 2 0 17.22 -999 ? O OCS D 36 >ILE^D 27 56.29 89.72 21.80 54.91 89.50 21.83 55.60 89.61 21.82 3 0 13.19 -999 ? O OCS D 36 >GLY^D 28 59.19 92.62 23.95 58.34 92.61 23.86 58.76 92.62 23.91 1 0 11.44 -999 ? O OCS D 36 >PHE^D 29 55.99 91.21 27.56 54.28 89.30 26.38 55.13 90.26 26.97 3 0 8.05 -999 ? O OCS D 36 >ALA^D 30 58.52 96.63 28.75 58.78 97.80 27.81 58.65 97.21 28.28 2 0 7.67 -999 ? OD2 OCS D 36 >GLY^D 31 57.60 97.38 32.38 58.40 97.28 32.37 58.00 97.33 32.37 1 0 3.40 -999 ? OD2 OCS D 36 >VAL.D 32 58.69 98.23 35.91 57.60 99.69 37.26 58.15 98.96 36.59 3 0 3.74 -999 ? OD2 OCS D 36 >PRO.D 33 62.47 96.34 36.93 60.32 95.99 37.39 61.40 96.16 37.16 3 0 6.07 -999 ? N OCS D 36 >GLY.D 34 58.57 93.73 40.58 58.15 93.92 39.88 58.36 93.82 40.23 1 0 4.56 -999 ? N OCS D 36 >VAL.D 35 55.15 95.15 39.94 55.06 97.36 40.29 55.10 96.26 40.11 3 0 2.95 -999 ? N OCS D 36 >CYH?D 36 55.03 94.60 36.11 54.49 97.25 35.36 54.76 95.93 35.74 2 0 0.00 -999 ? SG OCS D 36 >THR.D 37 57.40 91.62 35.75 59.43 91.33 36.53 58.42 91.47 36.14 2 0 4.40 -999 ? C OCS D 36 >PRO.D 38 54.87 89.81 38.86 55.12 89.61 36.64 55.00 89.71 37.75 3 0 4.24 -999 ? C OCS D 36 >PHE.D 39 51.08 92.18 35.10 49.82 92.88 37.53 50.45 92.53 36.32 3 0 4.92 -999 ? O OCS D 36 >ALA.D 40 55.12 90.17 31.31 56.52 90.80 31.46 55.82 90.49 31.39 2 0 3.98 -999 ? O OCS D 36 >GLN.D 41 57.61 86.65 33.80 58.48 86.54 35.72 58.04 86.59 34.76 2 0 7.16 -999 ? O OCS D 36 >LEU.D 42 50.78 86.42 33.22 48.78 85.61 33.58 49.78 86.02 33.40 3 0 7.09 -999 ? N OCS E 36 >PHE.D 43 49.62 88.88 29.05 47.11 89.49 30.15 48.36 89.18 29.60 3 0 9.10 -999 ? O OCS D 36 >ALA.D 44 54.53 85.59 27.53 55.92 85.79 28.18 55.23 85.69 27.85 2 0 9.51 -999 ? O OCS D 36 >TYR.D 45 52.79 80.28 30.37 52.40 77.51 30.53 52.60 78.90 30.45 3 0 7.20 -999 ? N OCS E 36 >ALA.D 46 50.09 82.68 26.85 49.18 83.89 27.09 49.64 83.29 26.97 2 0 10.78 -999 ? N OCS E 36 >VAL.D 47 52.05 83.14 23.63 51.66 85.32 23.25 51.85 84.23 23.44 3 0 14.41 -999 ? O OCS D 36 >ARG.D 48 54.12 77.72 26.79 54.38 74.67 26.32 54.25 76.19 26.55 2 0 12.77 -999 ? N OCS E 36 >ASP.D 49 54.24 79.40 19.86 52.91 80.95 19.24 53.57 80.17 19.55 2 0 18.11 -999 ? N OCS E 36 >LYS.D 50 56.67 83.41 20.23 52.67 84.52 16.68 54.67 83.96 18.46 2 0 19.87 -999 ? O OCS D 36 >ASP^D 51 61.31 84.96 19.69 63.17 85.64 20.52 62.24 85.30 20.11 2 0 17.75 -999 ? O OCS D 36 >ASN^D 52 58.41 86.29 24.90 56.67 85.56 23.93 57.54 85.92 24.41 2 0 12.98 -999 ? O OCS D 36 >ILE^D 53 62.88 89.85 24.93 63.51 90.47 23.82 63.19 90.16 24.37 3 0 13.33 -999 ? O OCS D 36 >PHE^D 54 60.90 91.81 31.33 60.34 93.65 33.41 60.62 92.73 32.37 3 0 5.97 -999 ? C OCS D 36 >ILE^D 55 62.46 96.03 27.80 62.63 96.54 26.66 62.54 96.29 27.23 3 0 10.60 -999 ? OD2 OCS D 36 >PRO^D 56 65.34 95.88 32.41 63.19 96.22 31.83 64.26 96.05 32.12 3 0 9.39 -999 ? CB OCS D 36 >ASN.D 57 62.58 100.95 33.56 62.44 100.42 35.61 62.51 100.68 34.58 2 0 7.73 -999 ? OD2 OCS D 36 >THR.D 58 62.98 101.72 29.47 62.42 103.78 29.77 62.70 102.75 29.62 2 0 10.35 -999 ? OD2 OCS D 36 >ASP~D 59 67.21 99.90 30.71 69.29 99.58 30.36 68.25 99.74 30.53 2 0 14.85 -999 ? OD2 OCS D 36 >PHE~D 60 66.63 97.43 23.78 66.76 95.47 21.79 66.70 96.45 22.78 3 0 16.60 -999 ? OD2 OCS D 36 >SER~D 61 70.21 96.85 26.86 71.44 98.42 28.25 70.83 97.64 27.56 2 0 17.50 -999 ? OD2 OCS D 36 >LYS~D 62 69.02 94.94 29.96 70.98 95.71 35.11 70.00 95.33 32.53 2 0 15.56 -999 ? C OCS D 36 >ALA.D 63 66.39 92.97 27.96 65.96 93.28 26.52 66.17 93.12 27.24 2 0 13.59 -999 ? O OCS D 36 >ARG^D 64 67.98 88.71 32.30 71.01 88.21 32.68 69.50 88.46 32.49 2 0 16.48 -999 ? C OCS D 36 >LYS^D 65 64.58 86.29 27.00 68.19 82.23 24.10 66.39 84.26 25.55 2 0 19.83 -999 ? O OCS D 36 >LEU^D 66 60.11 85.72 28.82 59.45 87.49 29.91 59.78 86.61 29.36 3 0 9.35 -999 ? O OCS D 36 >GLU^D 67 64.25 81.35 28.14 66.13 80.45 28.37 65.19 80.90 28.25 2 0 17.67 -999 ? O OCS D 36 >VAL^D 68 59.61 78.32 29.83 57.67 77.70 29.03 58.64 78.01 29.43 3 0 11.67 -999 ? N OCS E 36 >THR^D 69 60.83 75.87 32.50 61.90 77.28 33.76 61.36 76.57 33.13 2 0 12.54 -999 ? C OCS E 36 >GLU.D 70 60.56 72.23 36.77 61.22 70.44 37.71 60.89 71.34 37.24 2 0 14.69 -999 ? N OCS E 36 >TYR.D 71 60.05 75.86 38.94 61.22 74.08 40.76 60.63 74.97 39.85 3 0 11.30 -999 ? C OCS E 36 >GLY^D 72 56.73 78.50 34.55 57.53 78.33 34.40 57.13 78.42 34.48 1 0 7.29 -999 ? N OCS E 36 >VAL^D 73 58.31 81.40 32.72 57.61 82.63 31.02 57.96 82.01 31.87 3 0 9.70 -999 ? N OCS E 36 >GLU^D 74 61.70 80.68 35.62 62.96 79.36 36.66 62.33 80.02 36.14 2 0 12.13 -999 ? C OCS E 36 >LEU^D 75 64.57 86.47 33.43 63.52 88.37 33.42 64.05 87.42 33.43 3 0 10.50 -999 ? O OCS D 36 >GLY^D 76 67.24 83.79 30.80 67.18 84.63 30.90 67.21 84.21 30.85 1 0 15.58 -999 ? O OCS D 36 >GLU^D 77 70.70 84.30 27.03 72.07 83.41 25.71 71.38 83.86 26.37 2 0 21.34 -999 ? O OCS D 36 >ILE^D 78 71.61 89.96 27.96 71.92 90.52 28.60 71.77 90.24 28.28 3 0 17.99 -999 ? C OCS D 36 >SER.D 79 68.51 89.01 24.56 66.76 88.09 23.16 67.64 88.55 23.86 2 0 17.02 -999 ? O OCS D 36 >PRO.D 80 71.70 91.04 22.24 69.51 91.37 22.80 70.61 91.20 22.52 3 0 19.76 -999 ? O OCS D 36 >GLY.D 81 67.75 92.68 19.12 67.38 93.00 19.83 67.56 92.84 19.48 1 0 20.03 -999 ? O OCS D 36 >ASN.D 82 64.57 95.86 17.47 64.85 95.41 15.41 64.71 95.64 16.44 2 0 21.65 -999 ? OD2 OCS D 36 >VAL^D 83 61.03 93.32 18.35 60.60 93.81 20.46 60.82 93.56 19.40 3 0 16.29 -999 ? O OCS D 36 >ASP^D 84 57.92 92.31 14.78 57.47 90.37 15.51 57.69 91.34 15.14 2 0 19.41 -999 ? O OCS D 36 >VAL^D 85 55.61 93.93 18.69 53.60 93.03 18.89 54.60 93.48 18.79 3 0 15.86 -999 ? O OCS D 36 >LEU^D 86 57.32 97.46 21.53 58.55 98.35 23.11 57.93 97.91 22.32 3 0 12.54 -999 ? OD2 OCS D 36 >VAL^D 87 54.17 95.80 24.60 52.87 94.04 24.84 53.52 94.92 24.72 3 0 10.26 -999 ? O OCS D 36 >LEU^D 88 53.86 100.11 26.70 55.20 101.40 25.53 54.53 100.76 26.11 3 0 8.81 -999 ? OD2 OCS D 36 >LEU^D 89 53.69 96.69 31.46 54.06 94.71 30.58 53.87 95.70 31.02 3 0 4.33 -999 ? OD1 OCS D 36 >GLY.D 90 50.83 100.10 32.68 51.56 99.90 32.83 51.19 100.00 32.75 1 0 4.46 -999 ? OD1 OCS D 36 >GLY~D 91 53.38 100.66 35.44 53.44 100.89 34.66 53.41 100.78 35.05 1 0 3.12 -999 ? OD2 OCS D 36 >LEU~D 92 55.70 102.28 31.52 57.37 101.10 30.74 56.53 101.69 31.13 3 0 5.06 -999 ? OD2 OCS D 36 >SER~D 93 52.87 105.41 33.22 50.60 104.52 33.18 51.74 104.96 33.20 2 0 7.86 -999 ? OD2 OCS D 36 >MET~D 94 52.85 105.70 37.01 51.47 102.05 38.46 52.16 103.87 37.74 2 0 5.73 -999 ? OD3 OCS D 36 >PRO.D 95 51.78 109.20 39.37 53.68 108.22 38.71 52.73 108.71 39.04 3 0 10.21 -999 ? O3 SO4 E 705 >GLY.D 98 57.34 104.92 36.50 58.09 105.09 36.82 57.71 105.00 36.66 1 0 7.32 -999 ? OD2 OCS D 36 >SER.D 99 59.38 106.41 33.62 59.63 104.40 32.19 59.50 105.41 32.91 2 0 8.01 -999 ? OD2 OCS D 36 >ASP~D 100 60.95 110.28 31.35 60.82 112.36 31.49 60.88 111.32 31.42 2 0 15.55 -999 ? OD2 OCS D 36 >ILE~D 101 56.20 111.00 28.09 55.67 110.74 27.50 55.94 110.87 27.80 3 0 14.35 -999 ? OD2 OCS D 36 >GLU~D 102 62.47 112.43 26.34 62.25 113.43 28.16 62.36 112.93 27.25 2 0 17.96 -999 ? OD2 OCS D 36 >ASP~D 103 62.64 107.76 28.95 63.87 109.28 29.70 63.25 108.52 29.32 2 0 14.91 -999 ? OD2 OCS D 36 >VAL~D 104 59.47 105.66 26.38 57.44 105.74 27.38 58.46 105.70 26.88 3 0 11.21 -999 ? OD2 OCS D 36 >LYS~D 105 59.27 107.43 22.97 55.60 112.64 22.86 57.44 110.04 22.91 2 0 18.56 -999 ? OD2 OCS D 36 >LYS~D 106 63.00 106.60 22.67 68.30 105.73 22.64 65.65 106.16 22.66 2 0 19.29 -999 ? OD2 OCS D 36 >LEU~D 107 61.61 102.47 24.93 61.71 100.42 25.71 61.66 101.44 25.32 3 0 11.76 -999 ? OD2 OCS D 36 >VAL~D 108 59.69 102.73 20.85 57.57 103.30 20.68 58.63 103.02 20.77 3 0 14.99 -999 ? OD2 OCS D 36 >GLU~D 109 63.59 106.07 17.43 62.03 106.39 16.00 62.81 106.23 16.72 2 0 21.40 -999 ? OD2 OCS D 36 >ASP~D 110 65.80 101.79 21.08 66.86 103.62 21.12 66.33 102.70 21.10 2 0 18.63 -999 ? OD2 OCS D 36 >ALA~D 111 63.10 98.42 20.35 62.49 98.13 21.73 62.80 98.27 21.04 2 0 14.78 -999 ? OD2 OCS D 36 >LEU^D 112 59.08 99.26 18.16 57.25 98.48 17.23 58.17 98.87 17.70 3 0 17.12 -999 ? OD2 OCS D 36 >GLU^D 113 61.25 95.09 14.22 61.00 93.18 13.27 61.13 94.13 13.75 2 0 22.17 -999 ? O OCS D 36 >GLU^D 114 62.15 100.73 10.11 63.58 99.15 9.98 62.86 99.94 10.05 2 0 25.99 -999 ? OD2 OCS D 36 >GLY^D 115 56.20 99.24 10.76 56.62 99.04 11.43 56.41 99.14 11.09 1 0 23.82 -999 ? OD2 OCS D 36 >GLY^D 116 56.13 97.25 14.00 55.72 97.97 13.85 55.92 97.61 13.93 1 0 20.58 -999 ? OD2 OCS D 36 >GLU^D 117 51.25 96.14 15.31 49.48 95.11 15.84 50.36 95.62 15.58 2 0 19.66 -999 ? OD1 OCS D 36 >LEU^D 118 53.20 100.86 19.61 54.01 101.96 21.32 53.61 101.41 20.47 3 0 14.50 -999 ? OD2 OCS D 36 >MET^D 119 50.67 97.85 22.20 49.57 94.17 20.66 50.12 96.01 21.43 2 0 15.08 -999 ? O OCS D 36 >GLY^D 120 49.67 98.59 25.77 49.27 97.90 25.42 49.47 98.24 25.59 1 0 10.01 -999 ? OD1 OCS D 36 >LEU^D 121 49.39 94.74 28.57 48.81 92.74 28.05 49.10 93.74 28.31 3 0 8.53 -999 ? OD1 OCS D 36 >CYH^D 122 47.38 97.70 31.60 46.09 99.95 30.50 46.74 98.83 31.05 2 0 8.85 -999 ? OD1 OCS D 36 >TYR^D 123 45.85 95.39 35.39 46.57 92.79 34.61 46.21 94.09 35.00 3 0 7.36 -999 ? O4 SO4 E 705 >MET.D 124 42.41 100.12 35.74 41.13 98.46 38.11 41.77 99.29 36.92 2 0 -4.44 -999 ? O4 SO4 E 705s >ASP~D 125 41.34 102.93 32.50 40.83 103.64 30.59 41.09 103.29 31.55 2 0 10.89 -999 ? O3 SO4 E 705 >MET~D 126 46.16 103.36 33.51 47.59 103.63 36.51 46.88 103.49 35.01 2 0 -4.75 -999 ? O3 SO4 E 705s >PHE~D 127 48.85 102.74 28.99 51.13 101.08 29.20 49.99 101.91 29.09 3 0 8.28 -999 ? OD1 OCS D 36 >ALA~D 128 44.14 106.43 29.15 42.70 105.90 29.07 43.42 106.17 29.11 2 0 12.27 -999 ? O3 SO4 E 705 >ARG~D 129 42.43 105.64 35.01 43.61 105.15 37.83 43.02 105.39 36.42 2 0 4.62 -999 ? O3 SO4 E 705 >ALA~D 130 47.90 109.12 32.27 49.08 108.15 32.28 48.49 108.64 32.27 2 0 10.91 -999 ? O3 SO4 E 705 >GLY~D 131 47.03 110.86 28.96 47.43 110.15 29.00 47.23 110.50 28.98 1 0 14.65 -999 ? O3 SO4 E 705 >TRP~D 132 51.19 108.74 29.33 54.06 106.05 29.64 52.63 107.39 29.49 3 0 10.75 -999 ? OD2 OCS D 36 >TYR~D 133 44.67 106.24 24.96 43.76 103.82 26.03 44.21 105.03 25.50 3 0 15.19 -999 ? O3 SO4 E 705 >GLU~D 134 45.01 112.46 23.83 43.93 114.27 24.27 44.47 113.37 24.05 2 0 20.42 -999 ? O3 SO4 E 705 >LEU~D 135 51.57 111.13 25.21 51.66 112.82 26.58 51.61 111.98 25.89 3 0 16.61 -999 ? OD2 OCS D 36 >LEU~D 136 51.91 106.64 23.01 53.78 106.78 24.19 52.85 106.71 23.60 3 0 14.02 -999 ? OD2 OCS D 36 >ASP.D 137 51.02 106.54 17.56 49.81 105.89 15.92 50.42 106.21 16.74 2 0 20.81 -999 ? OD2 OCS D 36 >PHE.D 138 49.13 102.73 22.84 50.52 102.97 25.28 49.83 102.85 24.06 3 0 12.60 -999 ? OD2 OCS D 36 >ASP.D 139 48.97 99.34 16.94 50.36 100.42 15.83 49.66 99.88 16.39 2 0 19.42 -999 ? OD2 OCS D 36 >CYH^D 140 46.22 98.12 20.27 45.20 95.54 20.88 45.71 96.83 20.57 2 0 16.31 -999 ? OD1 OCS D 36 >VAL^D 141 45.53 98.49 23.97 45.87 100.34 25.21 45.70 99.41 24.59 3 0 13.04 -999 ? OD1 OCS D 36 >ILE^D 142 44.67 94.33 26.15 44.73 93.05 25.74 44.70 93.69 25.95 3 0 12.85 -999 ? OD1 OCS D 36 >ASN^D 143 42.27 98.47 29.59 41.88 99.14 31.58 42.08 98.81 30.59 2 0 8.99 -999 ? O4 SO4 E 705 >ALA^D 144 41.57 95.00 32.54 42.20 93.68 32.77 41.88 94.34 32.66 2 0 9.62 -999 ? O4 SO4 E 705 >ASP^D 145 38.42 96.92 35.64 38.62 98.63 34.33 38.52 97.77 34.99 2 0 8.59 -999 ? O4 SO4 E 705 >ILE^D 146 41.48 94.08 39.53 42.01 92.86 39.13 41.75 93.47 39.33 3 0 6.78 -999 ? O4 SO4 E 705 >ASP^D 147 36.51 94.78 41.81 35.16 94.18 40.41 35.83 94.48 41.11 2 0 10.63 -999 ? O1 SO4 E 705 >GLY^D 148 37.14 91.26 44.41 36.90 91.94 44.80 37.02 91.60 44.61 1 0 11.86 -999 ? O1 SO4 E 705 >TYR^D 149 34.25 89.29 46.43 32.87 89.49 43.99 33.56 89.39 45.21 3 0 13.31 -999 ? O2 SO4 D 704 >VAL^D 150 38.13 88.79 51.02 39.84 89.74 52.02 38.98 89.27 51.52 3 0 15.82 -999 ? O2 SO4 E 705 >LEU^D 151 35.79 84.80 52.10 34.86 84.73 50.10 35.33 84.77 51.10 3 0 16.78 -999 ? O2 SO4 D 704 >ARG.D 152 39.74 86.35 57.53 42.73 87.06 57.32 41.23 86.70 57.42 2 0 19.59 -999 ? OD1 OCS E 36 >GLY.D 153 36.68 80.93 57.71 36.96 81.55 58.22 36.82 81.24 57.96 1 0 20.81 -999 ? OD1 OCS E 36 >GLY.E -1 34.40 75.33 56.01 34.71 75.71 55.37 34.55 75.52 55.69 1 0 20.79 -999 ? OD2 OCS E 36 >HIS.E 0 29.72 79.46 55.92 28.78 81.31 55.61 29.25 80.38 55.77 3 0 22.78 -999 ? O2 SO4 B 702 >MET.E 1 33.38 81.20 54.23 36.43 79.91 54.14 34.91 80.55 54.18 2 0 17.90 -999 ? OD1 OCS E 36 >GLU^E 2 30.25 85.68 56.71 28.50 84.71 55.97 29.38 85.20 56.34 2 0 23.75 -999 ? O2 SO4 D 704 >LYS^E 3 32.65 87.70 53.07 30.26 88.09 47.16 31.45 87.90 50.12 2 0 15.73 -999 ? O3 SO4 D 704 >LEU^E 4 36.16 90.05 55.41 37.54 91.11 56.83 36.85 90.58 56.12 3 0 19.06 -999 ? O2 SO4 E 705 >LYS^E 5 35.03 93.16 52.48 40.54 95.02 54.78 37.79 94.09 53.63 2 0 14.55 -999 ? O2 SO4 E 705 >GLU^E 6 32.95 93.99 48.46 31.31 94.52 47.25 32.13 94.25 47.86 2 0 14.94 -999 ? O1 SO4 E 705 >PHE^E 7 40.01 93.78 46.74 40.53 91.30 45.52 40.27 92.54 46.13 3 0 10.10 -999 ? O1 SO4 E 705 >ARG.E 8 36.92 99.86 41.70 36.26 99.11 38.79 36.59 99.49 40.24 2 0 7.79 -999 ? O1 SO4 E 705 >GLY~E 9 42.16 97.62 41.69 42.09 96.99 42.20 42.13 97.30 41.94 1 0 -3.44 -999 ? O1 SO4 E 705s >ILE~E 10 46.81 96.40 40.84 47.27 95.13 40.04 47.04 95.76 40.44 3 0 -4.15 -999 ? O4 SO4 E 705s >LYS~E 11 46.80 98.30 44.77 48.16 102.78 42.22 47.48 100.54 43.49 2 0 -3.53 -999 ? O3 SO4 E 705s >GLU~E 12 42.27 99.01 46.89 40.24 99.58 46.85 41.26 99.30 46.87 2 0 6.58 -999 ? O1 SO4 E 705 >HIS~E 13 44.15 91.58 44.26 43.91 89.55 43.74 44.03 90.56 44.00 3 0 9.73 -999 ? O4 SO4 E 705 >LEU~E 14 49.10 94.35 46.35 50.15 93.83 44.46 49.63 94.09 45.41 3 0 8.02 -999 ? O2 SO4 E 705 >GLY~E 15 46.88 95.40 50.20 46.57 94.70 49.96 46.72 95.05 50.08 1 0 9.46 -999 ? O2 SO4 E 705 >VAL~E 16 44.28 92.89 51.39 42.49 92.84 50.12 43.39 92.86 50.75 3 0 11.51 -999 ? O2 SO4 E 705 >PHE~E 17 48.60 88.60 49.91 50.26 86.38 50.39 49.43 87.49 50.15 3 0 11.71 -999 ? O OCS E 36 >ARG~E 18 51.57 95.22 51.63 51.24 96.57 48.90 51.40 95.89 50.27 2 0 9.55 -999 ? O2 SO4 E 705 >GLU~E 19 45.49 94.66 55.37 43.64 95.47 54.76 44.56 95.07 55.06 2 0 13.61 -999 ? O2 SO4 E 705 >ALA~E 20 45.96 88.84 55.61 45.54 88.09 54.34 45.75 88.47 54.97 2 0 16.60 -999 ? O OCS E 36 >VAL~E 21 49.63 87.86 56.13 50.33 87.33 54.07 49.98 87.60 55.10 3 0 16.20 -999 ? O OCS E 36 >LYS.E 22 50.78 90.72 58.40 45.95 92.71 61.76 48.37 91.72 60.08 2 0 21.00 -999 ? O2 SO4 E 705 >ASP.E 23 50.87 88.01 62.30 50.02 89.73 63.23 50.44 88.87 62.76 2 0 23.96 -999 ? O2 SO4 E 705 >ALA.E 24 53.54 85.71 59.01 52.92 85.27 57.72 53.23 85.49 58.36 2 0 18.16 -999 ? O OCS E 36 >GLU.E 25 57.41 84.47 61.16 58.17 85.85 62.50 57.79 85.16 61.83 2 0 23.95 -999 ? O OCS E 36 >ARG^E 26 60.21 79.90 55.71 60.49 77.45 53.88 60.35 78.67 54.80 2 0 17.40 -999 ? O OCS E 36 >ILE^E 27 54.16 83.40 52.77 53.24 84.41 52.67 53.70 83.90 52.72 3 0 13.17 -999 ? O OCS E 36 >GLY^E 28 54.54 79.33 50.76 53.88 79.87 50.87 54.21 79.60 50.82 1 0 11.66 -999 ? O OCS E 36 >PHE^E 29 52.87 82.37 47.16 52.79 84.91 48.33 52.83 83.64 47.75 3 0 8.16 -999 ? O OCS E 36 >ALA^E 30 51.46 76.61 45.73 50.97 75.44 46.59 51.21 76.03 46.16 2 0 7.60 -999 ? OD2 OCS E 36 >GLY^E 31 50.17 76.60 42.13 50.89 76.24 42.09 50.53 76.42 42.11 1 0 3.40 -999 ? OD2 OCS E 36 >VAL.E 32 50.32 75.40 38.51 48.73 74.47 37.33 49.53 74.94 37.92 3 0 3.98 -999 ? OD3 OCS E 36 >PRO.E 33 54.46 74.28 37.52 53.06 75.98 37.09 53.76 75.13 37.30 3 0 6.10 -999 ? N OCS E 36 >GLY.E 34 53.19 78.94 33.94 52.78 79.06 34.64 52.99 79.00 34.29 1 0 4.57 -999 ? N OCS E 36 >VAL.E 35 49.71 80.17 34.64 47.71 79.15 34.54 48.71 79.66 34.59 3 0 2.86 -999 ? N OCS E 36 >CYH?E 36 49.93 80.48 38.49 47.78 78.79 39.25 48.85 79.63 38.87 2 0 0.00 -999 ? SG OCS E 36 >THR.E 37 53.66 81.29 38.94 55.41 80.17 38.33 54.53 80.73 38.64 2 0 4.37 -999 ? C OCS E 36 >PRO.E 38 52.59 84.17 35.74 53.17 84.26 37.94 52.88 84.22 36.84 3 0 4.14 -999 ? C OCS E 36 >PHE.E 39 48.41 84.95 39.55 47.07 85.20 37.10 47.74 85.08 38.32 3 0 4.85 -999 ? O OCS E 36 >ALA.E 40 52.92 83.85 43.33 53.57 82.43 43.19 53.25 83.14 43.26 2 0 4.09 -999 ? O OCS E 36 >GLN.E 41 57.12 85.03 40.54 57.79 84.74 38.55 57.45 84.89 39.55 2 0 7.34 -999 ? O OCS E 36 >LEU.E 42 51.99 89.43 41.46 51.01 91.31 41.10 51.50 90.37 41.28 3 0 7.15 -999 ? N OCS D 36 >PHE.E 43 49.59 88.29 45.65 47.24 89.40 44.56 48.42 88.84 45.11 3 0 8.99 -999 ? O OCS E 36 >ALA.E 44 55.55 87.61 47.03 56.51 86.58 46.44 56.03 87.09 46.73 2 0 9.60 -999 ? O OCS E 36 >TYR.E 45 57.53 92.90 44.21 58.97 95.31 44.05 58.25 94.11 44.13 3 0 7.26 -999 ? N OCS D 36 >ALA.E 46 53.90 92.64 47.76 52.41 92.33 47.54 53.15 92.48 47.65 2 0 10.83 -999 ? N OCS D 36 >VAL.E 47 55.32 91.01 50.92 53.68 89.59 51.39 54.50 90.30 51.15 3 0 14.35 -999 ? O OCS E 36 >ARG.E 48 60.19 94.32 47.99 63.11 94.04 49.16 61.65 94.18 48.58 2 0 13.99 -999 ? N OCS D 36 >ASP.E 49 59.60 92.65 54.37 57.48 92.49 54.58 58.54 92.57 54.47 2 0 17.39 -999 ? N OCS D 36 >LYS.E 50 59.11 88.09 54.28 55.01 89.67 57.40 57.06 88.88 55.84 2 0 19.46 -999 ? O OCS E 36 >ASP^E 51 61.38 83.78 54.72 63.30 84.57 55.35 62.34 84.18 55.04 2 0 19.81 -999 ? O OCS E 36 >ASN^E 52 57.94 84.46 49.70 57.18 86.18 50.75 57.56 85.32 50.22 2 0 13.07 -999 ? O OCS E 36 >ILE^E 53 59.21 78.89 49.42 59.40 77.99 50.52 59.31 78.44 49.97 3 0 13.42 -999 ? O OCS E 36 >PHE^E 54 56.31 78.84 43.05 54.51 77.80 41.09 55.41 78.32 42.07 3 0 5.91 -999 ? C OCS E 36 >ILE^E 55 54.83 74.65 46.62 54.54 74.09 47.83 54.68 74.37 47.23 3 0 10.53 -999 ? OD2 OCS E 36 >PRO^E 56 57.15 72.92 41.82 55.29 74.00 42.56 56.22 73.46 42.19 3 0 9.39 -999 ? CB OCS E 36 >ASN.E 57 51.95 70.72 41.15 51.85 71.12 39.04 51.90 70.92 40.10 2 0 7.90 -999 ? OD2 OCS E 36 >THR.E 58 51.65 69.91 45.22 49.82 68.77 45.21 50.73 69.34 45.22 2 0 10.50 -999 ? OD2 OCS E 36 >ASP~E 59 55.89 68.72 43.52 54.99 66.99 42.49 55.44 67.86 43.00 2 0 13.21 -999 ? OD2 OCS E 36 >PHE~E 60 56.54 70.42 50.85 57.39 71.55 53.27 56.97 70.99 52.06 3 0 16.55 -999 ? OD2 OCS E 36 >SER~E 61 60.09 68.79 47.78 59.98 66.88 46.33 60.04 67.83 47.05 2 0 17.55 -999 ? OD2 OCS E 36 >LYS~E 62 60.45 71.03 44.68 57.98 67.90 42.94 59.22 69.46 43.81 2 0 14.53 -999 ? OD2 OCS E 36 >ALA.E 63 59.61 74.19 46.66 59.10 74.24 48.09 59.36 74.21 47.38 2 0 13.79 -999 ? O OCS E 36 >ARG^E 64 62.97 76.04 42.34 64.88 76.85 40.05 63.93 76.45 41.19 2 0 14.37 -999 ? C OCS E 36 >LYS^E 65 62.59 80.56 47.45 63.55 78.10 50.58 63.07 79.33 49.02 2 0 16.81 -999 ? O OCS E 36 >LEU^E 66 59.56 83.92 45.83 57.93 83.10 44.70 58.75 83.51 45.27 3 0 9.42 -999 ? O OCS E 36 >GLU^E 67 65.46 84.26 45.89 67.48 83.66 45.65 66.47 83.96 45.77 2 0 17.40 -999 ? O OCS E 36 >VAL^E 68 63.67 89.95 44.97 62.54 91.45 46.07 63.10 90.70 45.52 3 0 11.89 -999 ? N OCS D 36 >THR.E 69 66.29 90.79 42.38 66.22 89.08 41.04 66.26 89.93 41.71 2 0 12.66 -999 ? C OCS D 36 >GLU.E 70 69.46 93.82 40.31 70.17 91.79 40.31 69.82 92.80 40.31 2 0 15.32 -999 ? N OCS D 36 >TYR.E 71 65.78 91.47 35.58 67.66 92.21 33.63 66.72 91.84 34.61 3 0 11.24 -999 ? C OCS D 36 >GLY.E 72 61.50 91.60 39.96 62.18 91.22 40.25 61.84 91.41 40.10 1 0 7.34 -999 ? N OCS D 36 >VAL^E 73 60.84 88.43 41.89 59.41 88.03 43.51 60.13 88.23 42.70 3 0 9.71 -999 ? N OCS D 36 >GLU^E 74 63.88 86.80 39.04 65.67 87.11 37.99 64.77 86.96 38.52 2 0 12.06 -999 ? C OCS D 36 >LEU^E 75 62.40 80.49 41.00 60.29 80.00 40.74 61.34 80.24 40.87 3 0 10.35 -999 ? C OCS E 36 >GLY^E 76 66.06 80.76 43.88 65.47 80.16 43.83 65.76 80.46 43.85 1 0 15.49 -999 ? O OCS E 36 >GLU^E 77 69.15 79.13 47.10 68.25 80.73 48.22 68.70 79.93 47.66 2 0 19.06 -999 ? O OCS E 36 >ILE^E 78 65.47 73.21 45.52 64.94 73.10 44.05 65.20 73.15 44.78 3 0 17.11 -999 ? C OCS E 36 >SER.E 79 64.05 74.72 49.89 64.61 75.57 52.10 64.33 75.15 51.00 2 0 19.26 -999 ? O OCS E 36 >PRO.E 80 62.08 70.87 50.76 61.64 73.07 51.05 61.86 71.97 50.91 3 0 18.33 -999 ? O OCS E 36 >GLY.E 81 60.45 74.12 54.97 59.75 74.20 54.44 60.10 74.16 54.70 1 0 19.36 -999 ? O OCS E 36 >ASN.E 82 57.91 74.60 58.72 56.74 73.34 59.95 57.33 73.97 59.33 2 0 22.22 -999 ? OD2 OCS E 36 >VAL^E 83 55.54 77.75 56.35 54.94 77.56 54.21 55.24 77.65 55.28 3 0 16.46 -999 ? O OCS E 36 >ASP^E 84 53.79 81.17 59.39 55.85 81.42 59.55 54.82 81.29 59.47 2 0 20.17 -999 ? O OCS E 36 >VAL^E 85 51.01 80.57 55.84 49.90 82.49 55.72 50.46 81.53 55.78 3 0 15.86 -999 ? O OCS E 36 >LEU^E 86 50.20 76.79 53.04 50.61 75.35 51.43 50.40 76.07 52.24 3 0 12.50 -999 ? OD2 OCS E 36 >VAL^E 87 48.60 80.04 49.98 48.66 82.25 49.74 48.63 81.15 49.86 3 0 10.26 -999 ? O OCS E 36 >LEU^E 88 45.81 76.75 47.76 46.12 74.97 48.94 45.97 75.86 48.35 3 0 8.56 -999 ? OD2 OCS E 36 >LEU^E 89 47.75 79.68 43.14 49.14 81.30 43.70 48.45 80.49 43.42 3 0 4.21 -999 ? OD1 OCS E 36 >GLY.E 90 43.25 78.75 42.07 43.96 78.57 41.80 43.61 78.66 41.94 1 0 4.50 -999 ? OD1 OCS E 36 >GLY~E 91 44.90 76.84 39.21 44.75 76.63 39.98 44.82 76.73 39.60 1 0 3.02 -999 ? OD2 OCS E 36 >LEU~E 92 45.65 74.03 43.14 47.69 73.90 43.91 46.67 73.97 43.53 3 0 5.13 -999 ? OD2 OCS E 36 >SER~E 93 41.47 73.52 41.49 40.29 75.62 41.57 40.88 74.57 41.53 2 0 7.77 -999 ? OD2 OCS E 36 >MET~E 94 41.12 73.32 37.68 41.58 76.84 36.71 41.35 75.08 37.19 2 0 5.92 -999 ? O1 SO4 D 704 >PRO.E 95 37.83 70.86 36.26 40.04 70.65 36.50 38.94 70.75 36.38 3 0 7.92 -999 ? O2 SO4 B 702 >GLY.E 96 42.71 67.64 34.85 42.89 68.31 35.20 42.80 67.97 35.03 1 0 7.19 -999 ? OD3 OCS A 36 >ILE.E 97 45.24 71.43 34.12 46.34 71.18 33.25 45.79 71.31 33.68 3 0 8.48 -999 ? OD3 OCS E 36 >GLY.E 98 45.03 71.10 38.85 45.09 70.33 38.50 45.06 70.71 38.68 1 0 7.22 -999 ? OD2 OCS E 36 >SER.E 99 45.84 68.70 41.66 48.06 69.58 42.00 46.95 69.14 41.83 2 0 8.34 -999 ? OD2 OCS E 36 >ASP~E 100 43.90 64.53 43.13 43.54 63.37 44.86 43.72 63.95 44.00 2 0 15.64 -999 ? OD2 OCS E 36 >ILE~E 101 40.75 67.04 46.99 40.38 67.55 47.47 40.56 67.30 47.23 3 0 14.44 -999 ? OD2 OCS E 36 >GLU~E 102 42.73 62.02 49.01 42.16 62.85 50.88 42.45 62.44 49.94 2 0 19.12 -999 ? OD2 OCS E 36 >ASP~E 103 47.86 65.52 45.78 48.28 63.61 45.01 48.07 64.56 45.40 2 0 14.93 -999 ? OD2 OCS E 36 >VAL~E 104 46.51 69.01 48.35 45.35 70.66 47.46 45.93 69.84 47.90 3 0 11.18 -999 ? OD2 OCS E 36 >LYS~E 105 45.60 67.79 51.85 40.58 65.78 52.85 43.09 66.78 52.35 2 0 18.79 -999 ? OD2 OCS E 36 >LYS~E 106 48.88 65.96 52.20 51.34 66.37 47.19 50.11 66.17 49.69 2 0 13.85 -999 ? OD2 OCS E 36 >LEU~E 107 50.29 70.09 49.87 51.72 71.61 49.14 51.01 70.85 49.51 3 0 12.08 -999 ? OD2 OCS E 36 >VAL~E 108 48.85 71.23 53.99 46.65 71.68 54.12 47.75 71.46 54.06 3 0 15.24 -999 ? OD2 OCS E 36 >GLU~E 109 48.08 66.55 56.95 47.11 64.81 56.19 47.59 65.68 56.57 2 0 20.58 -999 ? OD2 OCS E 36 >ASP~E 110 53.93 68.04 53.70 54.02 65.89 53.44 53.98 66.97 53.57 2 0 18.89 -999 ? OD2 OCS E 36 >ALA~E 111 54.04 72.22 54.67 53.84 72.84 53.29 53.94 72.53 53.98 2 0 15.32 -999 ? OD2 OCS E 36 >LEU^E 112 50.42 74.30 56.80 49.28 76.09 57.15 49.85 75.19 56.97 3 0 17.15 -999 ? OD2 OCS E 36 >GLU^E 113 54.78 76.34 60.48 55.78 77.96 61.43 55.28 77.15 60.96 2 0 22.35 -999 ? O OCS E 36 >GLU^E 114 51.67 73.01 65.84 50.85 72.63 67.75 51.26 72.82 66.80 2 0 28.24 -999 ? OD2 OCS E 36 >GLY^E 115 48.45 76.29 64.09 48.82 76.16 63.39 48.63 76.23 63.74 1 0 23.99 -999 ? OD2 OCS E 36 >GLY^E 116 49.47 77.93 60.79 48.73 77.60 60.97 49.10 77.76 60.88 1 0 20.72 -999 ? OD2 OCS E 36 >GLU^E 117 46.31 81.35 59.88 45.07 83.08 59.89 45.69 82.22 59.89 2 0 20.61 -999 ? OD2 OCS E 36 >LEU^E 118 45.06 76.71 54.93 45.02 75.40 53.16 45.04 76.05 54.05 3 0 14.23 -999 ? OD2 OCS E 36 >MET^E 119 44.77 80.64 52.41 46.11 84.23 53.97 45.44 82.43 53.19 2 0 15.06 -999 ? OD1 OCS E 36 >GLY^E 120 43.55 80.70 48.82 43.62 81.45 49.21 43.59 81.08 49.01 1 0 9.85 -999 ? OD1 OCS E 36 >LEU^E 121 45.51 84.01 45.93 46.55 85.82 46.38 46.03 84.92 46.15 3 0 8.35 -999 ? OD1 OCS E 36 >CYH^E 122 42.07 82.86 43.09 39.67 82.00 44.25 40.87 82.43 43.67 2 0 8.84 -999 ? OD1 OCS E 36 >TYR^E 123 42.29 85.79 39.25 44.54 87.33 39.96 43.42 86.56 39.61 3 0 7.11 -999 ? O2 SO4 D 704 >MET.E 124 36.67 84.22 39.13 36.78 86.40 36.66 36.72 85.31 37.89 2 0 -4.31 -999 ? O3 SO4 D 704s >ASP~E 125 34.10 82.66 42.31 33.23 82.48 44.22 33.67 82.57 43.26 2 0 10.95 -999 ? O1 SO4 D 704 >MET~E 126 37.50 79.24 41.29 38.48 78.19 38.32 37.99 78.72 39.80 2 0 -4.84 -999 ? O1 SO4 D 704s >PHE~E 127 40.10 78.07 45.71 42.90 77.95 45.44 41.50 78.01 45.57 3 0 8.19 -999 ? OD2 OCS E 36 >ALA~E 128 34.09 78.17 45.64 33.30 79.49 45.81 33.69 78.83 45.72 2 0 12.41 -999 ? O1 SO4 D 704 >ARG~E 129 33.14 79.93 39.79 34.20 79.59 36.95 33.67 79.76 38.37 2 0 4.97 -999 ? O1 SO4 D 704 >ALA~E 130 35.21 73.77 42.49 36.76 73.79 42.49 35.98 73.78 42.49 2 0 9.50 -999 ? O2 SO4 B 702 >GLY~E 131 33.54 72.88 45.84 34.28 73.24 45.81 33.91 73.06 45.83 1 0 12.35 -999 ? O2 SO4 B 702 >TRP~E 132 38.08 72.07 45.41 42.01 72.25 45.06 40.04 72.16 45.23 3 0 10.68 -999 ? OD2 OCS E 36 >TYR~E 133 34.70 78.05 49.83 35.54 80.46 48.69 35.12 79.25 49.26 3 0 15.16 -999 ? O1 SO4 D 704 >GLU~E 134 31.10 72.82 50.81 29.19 71.90 50.59 30.15 72.36 50.70 2 0 17.69 -999 ? O2 SO4 B 702 >LEU~E 135 36.99 69.75 49.42 35.79 68.60 48.04 36.39 69.17 48.73 3 0 16.51 -999 ? OD2 OCS E 36 >LEU~E 136 40.25 72.87 51.78 41.74 71.94 50.47 40.99 72.41 51.13 3 0 13.88 -999 ? OD2 OCS E 36 >ASP.E 137 39.40 73.78 57.14 38.92 75.11 58.70 39.16 74.45 57.92 2 0 20.65 -999 ? OD2 OCS E 36 >PHE.E 138 40.51 77.92 51.87 41.26 76.87 49.40 40.88 77.39 50.63 3 0 12.47 -999 ? OD2 OCS E 36 >ASP.E 139 42.61 80.64 57.72 43.03 78.92 58.81 42.82 79.78 58.27 2 0 19.25 -999 ? OD2 OCS E 36 >CYH^E 140 41.08 83.28 54.37 42.06 85.94 53.79 41.57 84.61 54.08 2 0 16.18 -999 ? OD1 OCS E 36 >VAL^E 141 40.36 83.42 50.66 39.44 81.86 49.42 39.90 82.64 50.04 3 0 12.86 -999 ? OD1 OCS E 36 >ILE^E 142 42.33 87.15 48.50 43.18 88.24 48.88 42.75 87.70 48.69 3 0 12.71 -999 ? OD1 OCS E 36 >ASN^E 143 37.78 85.57 45.21 36.95 85.29 43.28 37.36 85.43 44.24 2 0 8.97 -999 ? O2 SO4 D 704 >ALA^E 144 39.35 88.69 42.24 40.69 89.27 41.97 40.02 88.98 42.11 2 0 9.41 -999 ? O2 SO4 D 704 >ASP^E 145 35.68 89.41 39.24 34.68 87.98 40.44 35.18 88.69 39.84 2 0 8.51 -999 ? O3 SO4 D 704 >ILE^E 146 39.79 89.56 35.26 40.91 90.21 35.56 40.35 89.88 35.41 3 0 6.71 -999 ? O2 SO4 D 704 >ASP^E 147 35.49 92.35 33.29 35.10 94.31 33.78 35.29 93.33 33.54 2 0 11.34 -999 ? O3 SO4 D 704 >GLY^E 148 38.05 94.57 30.39 37.54 94.11 30.00 37.80 94.35 30.19 1 0 11.99 -999 ? O3 SO4 D 704 >TYR^E 149 36.67 97.73 27.81 34.55 98.27 29.54 35.61 98.00 28.68 3 0 14.79 -999 ? O4 SO4 E 705 >VAL^E 150 40.35 95.82 23.77 41.05 93.98 22.81 40.70 94.90 23.29 3 0 15.52 -999 ? O4 SO4 D 704 >LEU^E 151 41.09 100.34 22.68 40.46 101.00 24.69 40.77 100.67 23.68 3 0 16.91 -999 ? O4 SO4 E 705 >ARG.E 152 42.29 96.17 16.94 43.78 93.57 17.71 43.03 94.87 17.32 2 0 19.14 -999 ? O4 SO4 D 704 >GLY.E 153 44.14 102.78 16.80 44.66 102.14 16.73 44.40 102.46 16.76 1 0 21.12 -999 ? OD1 OCS D 36