REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 12-FEB-08 3C8L COMPND FTSZ-LIKE PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOSTOC PUNCTIFORME; SOURCE 3 ORGANISM_TAXID: 63737; SOURCE 4 STRAIN: PCC 73102; SOURCE 5 GENE: ZP_00109722.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 10 8 HET MSE A 12 8 HET MSE A 53 16 HET MSE A 90 8 HET MSE A 107 13 HET MSE B 1 16 HET MSE B 10 8 HET MSE B 12 8 HET MSE B 53 13 HET MSE B 90 8 HET MSE B 107 8 HET SO4 A 122 5 HET SO4 A 123 5 HET CL A 124 1 HET SO4 B 122 5 HET SO4 B 123 5 HET CL B 124 1 HET IMD A 125 5 HET IMD B 125 5 HET GOL A 126 6 HET GOL B 126 6 SITE 1 AC1 8 LYS A 4 ARG A 5 HOH A 143 HOH A 160 SITE 1 AC2 7 GLY A 0 HOH A 246 HOH A 255 THR B 82 SITE 1 AC3 4 ILE A 14 ASN A 31 HOH A 158 HIS B 35 SITE 1 AC4 6 HOH A 180 ARG B 3 LYS B 4 ARG B 5 SITE 1 AC5 4 ASN A 31 ASN B 31 HOH B 179 HOH B 197 SITE 1 AC6 3 HIS A 35 ILE B 14 HOH B 145 SITE 1 AC7 5 GLU A 9 ILE A 33 LEU A 38 HOH A 213 SITE 1 AC8 5 GLU B 9 ILE B 33 ILE B 55 HOH B 160 SITE 1 AC9 7 GLU A 86 SER A 87 HOH A 260 GLY B 88 SITE 1 BC1 9 GLN A 19 GLU A 20 GLN A 66 HOH A 147 >GLY.A 0 -11.32 -17.52 48.81 -11.55 -18.12 48.27 -11.43 -17.82 48.54 1 0 -3.29 -999 ? O4 SO4 A 123s >MET?A 1 -13.62 -15.70 46.42 -17.03 -15.42 47.21 -15.32 -15.56 46.81 2 0 9.37 -999 ? O4 SO4 A 123 >ALA.A 2 -12.54 -15.66 42.79 -13.31 -16.26 41.63 -12.92 -15.96 42.21 2 0 8.33 -999 ? O4 SO4 A 122 >ARG^A 3 -8.79 -12.56 45.17 -7.21 -13.02 47.85 -8.00 -12.79 46.51 2 0 4.59 -999 ? O1 SO4 A 123 >LYS^A 4 -9.70 -10.66 38.57 -10.64 -9.20 33.50 -10.17 -9.93 36.03 2 0 -4.24 -999 ? O4 SO4 A 122s >ARG^A 5 -3.75 -12.23 36.71 -3.72 -12.60 33.66 -3.74 -12.41 35.18 2 0 -3.83 -999 ? O1 SO4 A 122s >LEU^A 6 -6.44 -4.60 38.45 -8.54 -4.27 38.97 -7.49 -4.44 38.71 3 0 8.29 -999 ? O4 SO4 A 122 >ILE^A 7 -2.15 -3.23 37.90 -2.02 -1.80 37.85 -2.09 -2.51 37.88 3 0 7.17 -999 ? N1 IMD A 125 >ILE^A 8 1.18 -7.95 36.95 1.12 -9.34 36.69 1.15 -8.65 36.82 3 0 9.78 -999 ? O3 SO4 A 122 >GLU^A 9 2.69 -2.88 39.92 2.25 -1.80 41.67 2.47 -2.34 40.80 2 0 -2.84 -999 ? N1 IMD A 125s >MET?A 10 7.46 -6.54 38.72 6.13 -9.02 35.50 6.80 -7.78 37.11 2 0 8.29 -999 ? CL CL B 124 >GLY^A 11 10.78 -5.89 40.42 10.68 -6.70 40.35 10.73 -6.30 40.38 1 0 6.90 -999 ? O3 SO4 B 123 >MET?A 12 14.21 -7.30 41.26 17.77 -8.05 38.92 15.99 -7.68 40.09 2 0 7.42 -999 ? CL CL A 124 >GLY^A 13 16.00 -7.27 44.63 16.27 -7.90 44.10 16.14 -7.58 44.37 1 0 3.72 -999 ? CL CL A 124 >ILE^A 14 20.55 -7.66 44.55 21.36 -7.65 43.35 20.95 -7.66 43.95 3 0 -4.49 -999 ? CL CL A 124s >ASP^A 15 20.79 -10.75 49.48 22.16 -11.38 50.96 21.48 -11.07 50.22 2 0 9.82 -999 ? CL CL A 124 >GLN.A 16 24.68 -6.63 46.43 25.67 -4.99 45.49 25.17 -5.81 45.96 2 0 7.47 -999 ? CL CL A 124 >HIS.A 17 26.53 -8.05 52.34 27.01 -6.02 52.17 26.77 -7.03 52.25 3 0 11.31 -999 ? CL CL A 124 >GLY.A 18 24.77 -13.62 50.92 24.56 -13.10 51.54 24.67 -13.36 51.23 1 0 12.63 -999 ? CL CL A 124 >GLN.A 19 24.97 -16.55 54.35 26.13 -16.78 56.12 25.55 -16.67 55.24 2 0 -17.89 -999 ? O3 SO4 B 122s >GLU~A 20 20.42 -12.20 55.42 19.05 -12.96 56.87 19.73 -12.58 56.14 2 0 -14.40 -999 ? CL CL A 124s >PRO~A 21 17.23 -16.57 51.54 17.58 -14.39 51.18 17.41 -15.48 51.36 3 0 12.67 -999 ? CL CL A 124 >THR~A 22 14.55 -12.43 52.81 13.66 -12.60 54.79 14.11 -12.51 53.80 2 0 13.34 -999 ? CL CL A 124 >ILE~A 23 17.74 -8.69 52.65 17.34 -7.55 53.54 17.54 -8.12 53.09 3 0 8.64 -999 ? CL CL A 124 >ALA~A 24 16.54 -9.93 48.32 17.17 -11.15 47.66 16.86 -10.54 47.99 2 0 7.25 -999 ? CL CL A 124 >ALA~A 25 12.80 -10.67 48.42 12.14 -11.83 49.15 12.47 -11.25 48.79 2 0 10.36 -999 ? CL CL A 124 >SER~A 26 11.81 -7.55 50.40 13.44 -6.98 52.11 12.63 -7.26 51.25 2 0 8.69 -999 ? CL CL A 124 >ARG~A 27 17.68 -5.09 49.06 20.26 -4.73 50.71 18.97 -4.91 49.88 2 0 5.76 -999 ? CL CL A 124 >ALA~A 28 12.28 -7.01 45.09 12.28 -8.49 44.75 12.28 -7.75 44.92 2 0 7.26 -999 ? CL CL A 124 >VAL~A 29 8.77 -6.14 46.38 7.34 -7.11 47.74 8.06 -6.62 47.06 3 0 8.92 -999 ? C5 IMD A 125 >ARG~A 30 12.24 -0.47 49.33 15.23 -1.12 49.00 13.73 -0.80 49.17 2 0 5.74 -999 ? CL CL A 124 >ASN~A 31 12.77 -2.77 43.28 14.43 -2.32 44.61 13.60 -2.55 43.95 2 0 4.38 -999 ? CL CL A 124s >ALA~A 32 8.30 -3.59 42.07 7.62 -4.91 42.42 7.96 -4.25 42.24 2 0 7.54 -999 ? N1 IMD A 125 >ILE~A 33 5.14 -1.27 44.69 4.79 -1.99 45.91 4.97 -1.63 45.30 3 0 -3.71 -999 ? C2 IMD A 125s >ALA~A 34 8.31 2.09 44.13 9.83 2.01 44.47 9.07 2.05 44.30 2 0 8.22 -999 ? O4 SO4 B 123 >HIS.A 35 10.45 3.54 40.11 12.50 3.59 40.54 11.48 3.57 40.32 3 0 -4.88 -999 ? O4 SO4 B 123s >ASN.A 36 3.61 2.08 40.07 4.70 0.95 38.68 4.15 1.52 39.38 2 0 6.98 -999 ? C2 IMD A 125 >ALA.A 37 1.36 5.29 42.15 1.45 6.80 42.26 1.40 6.04 42.21 2 0 7.68 -999 ? C2 IMD A 125 >LEU.A 38 -2.48 2.75 42.97 -1.59 0.91 42.35 -2.04 1.83 42.66 3 0 -4.68 -999 ? C2 IMD A 125s >PRO.A 39 -3.40 8.12 40.86 -3.88 6.81 42.63 -3.64 7.46 41.75 3 0 9.91 -999 ? C2 IMD A 125 >GLY~A 40 -7.63 6.02 41.53 -7.17 5.47 41.45 -7.40 5.74 41.49 1 0 11.64 -999 ? C2 IMD A 125 >VAL~A 41 -7.37 2.22 41.01 -5.71 0.77 40.47 -6.54 1.50 40.74 3 0 8.95 -999 ? N1 IMD A 125 >TRP~A 42 -7.46 4.30 45.62 -10.46 5.92 47.58 -8.96 5.11 46.60 3 0 11.51 -999 ? N3 IMD A 125 >GLU~A 43 -11.91 5.97 44.60 -11.89 8.07 44.55 -11.90 7.02 44.57 2 0 15.60 -999 ? N3 IMD A 125 >VAL~A 44 -12.69 2.33 39.96 -10.95 2.62 38.71 -11.82 2.47 39.34 3 0 14.40 -999 ? N1 IMD A 125 >ALA~A 45 -12.62 -1.05 41.63 -11.41 -1.65 42.33 -12.02 -1.35 41.98 2 0 12.24 -999 ? C5 IMD A 125 >GLY~A 46 -15.59 0.10 43.72 -14.87 0.04 43.98 -15.23 0.07 43.85 1 0 16.00 -999 ? O4 SO4 A 122 >LEU.A 47 -12.11 -0.46 47.01 -11.48 -2.51 46.64 -11.80 -1.48 46.82 3 0 12.33 -999 ? C4 IMD A 125 >HIS~A 49 -9.02 3.11 52.72 -7.29 3.91 53.59 -8.15 3.51 53.15 3 0 12.10 -999 ? C4 IMD A 125 >PRO~A 50 -6.06 3.45 49.56 -7.48 1.77 49.29 -6.77 2.61 49.42 3 0 8.91 -999 ? C4 IMD A 125 >ASN~A 51 -6.59 -0.42 53.53 -5.80 -1.83 54.94 -6.20 -1.13 54.23 2 0 10.65 -999 ? C4 IMD A 125 >GLU~A 52 -11.40 -1.93 51.75 -13.30 -1.07 51.45 -12.35 -1.50 51.60 2 0 14.73 -999 ? C4 IMD A 125 >MET?A 53 -7.31 -3.96 47.66 -5.16 -1.13 45.10 -6.23 -2.55 46.38 2 0 5.74 -999 ? C5 IMD A 125 >ILE^A 54 -7.21 -8.69 46.53 -8.01 -9.80 46.51 -7.61 -9.25 46.52 3 0 8.57 -999 ? O1 SO4 A 123 >ILE^A 55 -1.75 -6.64 47.37 -1.07 -5.35 47.29 -1.41 -6.00 47.33 3 0 4.61 -999 ? C5 IMD A 125 >GLU^A 56 -2.94 -12.48 45.26 -3.71 -13.77 43.73 -3.33 -13.13 44.49 2 0 7.79 -999 ? O1 SO4 A 123 >VAL^A 57 2.89 -11.26 45.87 4.11 -9.91 47.09 3.50 -10.58 46.48 3 0 8.89 -999 ? C5 IMD A 125 >GLN^A 58 4.95 -15.60 41.99 4.67 -15.97 39.90 4.81 -15.79 40.95 2 0 5.86 -999 ? O1 GOL A 126 >VAL^A 59 8.53 -14.21 44.76 9.58 -13.21 46.45 9.05 -13.71 45.60 3 0 9.21 -999 ? O1 GOL A 126 >ALA^A 60 11.19 -16.40 43.11 11.10 -16.72 41.64 11.14 -16.56 42.38 2 0 4.29 -999 ? C1 GOL A 126 >VAL^A 61 14.59 -16.51 44.80 14.65 -15.78 46.95 14.62 -16.15 45.88 3 0 9.01 -999 ? C1 GOL A 126 >PRO.A 62 18.85 -17.54 44.58 16.99 -18.39 45.50 17.92 -17.96 45.04 3 0 9.46 -999 ? O2 GOL A 126 >TYR~A 63 19.21 -20.61 49.51 21.75 -21.25 48.57 20.48 -20.93 49.04 3 0 13.55 -999 ? O2 GOL A 126 >PRO~A 64 12.71 -21.65 47.63 13.64 -20.14 48.95 13.17 -20.89 48.29 3 0 9.86 -999 ? C1 GOL A 126 >GLU~A 65 14.45 -23.56 52.58 15.51 -23.56 50.73 14.98 -23.56 51.66 2 0 13.04 -999 ? O2 GOL A 126 >GLN~A 66 16.93 -20.30 54.16 19.00 -20.11 53.73 17.96 -20.21 53.94 2 0 -16.89 -999 ? O2 GOL A 126s >VAL~A 67 12.31 -16.25 53.28 11.74 -15.34 51.37 12.03 -15.80 52.32 3 0 14.15 -999 ? C1 GOL A 126 >ARG~A 68 13.25 -13.90 59.00 15.73 -12.50 57.77 14.49 -13.20 58.38 2 0 15.06 -999 ? CL CL A 124 >GLU~A 69 4.56 -14.41 54.57 3.10 -15.90 54.22 3.83 -15.16 54.39 2 0 10.59 -999 ? O3 SO4 A 123 >GLU~A 70 6.84 -12.07 59.74 7.29 -14.14 59.30 7.07 -13.10 59.52 2 0 16.76 -999 ? O3 SO4 A 123 >GLU~A 71 11.44 -8.52 56.68 13.39 -8.98 57.40 12.41 -8.75 57.04 2 0 13.79 -999 ? CL CL A 124 >VAL~A 72 8.39 -9.30 52.99 8.98 -10.73 51.44 8.69 -10.02 52.22 3 0 13.05 -999 ? CL CL A 124 >LEU~A 73 3.53 -9.41 53.67 2.57 -10.86 52.35 3.05 -10.14 53.01 3 0 11.18 -999 ? C4 IMD A 125 >ALA~A 74 5.32 -5.55 55.51 6.12 -5.57 56.83 5.72 -5.56 56.17 2 0 12.54 -999 ? C4 IMD A 125 >VAL.A 75 6.97 -3.79 52.50 8.68 -4.21 51.18 7.82 -4.00 51.84 3 0 9.46 -999 ? C4 IMD A 125 >LEU.A 76 2.47 -4.41 50.68 2.51 -5.63 48.87 2.49 -5.02 49.77 3 0 5.27 -999 ? C4 IMD A 125 >PRO.A 77 1.96 0.66 50.28 2.15 -0.68 52.10 2.05 -0.01 51.19 3 0 5.27 -999 ? N3 IMD A 125 >PHE.A 78 -2.29 0.20 50.84 -1.74 1.11 48.27 -2.02 0.65 49.55 3 0 4.61 -999 ? C4 IMD A 125 >GLY.A 79 -4.10 -4.12 51.39 -3.85 -4.25 52.13 -3.97 -4.18 51.76 1 0 7.31 -999 ? C4 IMD A 125 >ARG^A 80 -9.15 -7.47 51.92 -12.03 -6.65 52.53 -10.59 -7.06 52.23 2 0 11.91 -999 ? O1 SO4 A 123 >LYS^A 81 -1.95 -9.41 51.32 1.20 -4.96 54.57 -0.38 -7.19 52.95 2 0 8.93 -999 ? C4 IMD A 125 >THR^A 82 -0.71 -12.85 50.41 -2.40 -13.66 49.38 -1.56 -13.26 49.90 2 0 6.38 -999 ? O1 SO4 A 123 >LEU^A 83 3.84 -13.91 50.50 5.97 -13.62 50.10 4.91 -13.77 50.30 3 0 12.61 -999 ? O3 SO4 A 123 >THR^A 84 4.03 -17.26 47.61 2.76 -17.58 45.90 3.39 -17.42 46.76 2 0 10.12 -999 ? O1 GOL A 126 >VAL^A 85 7.77 -18.04 47.49 9.04 -17.14 49.03 8.41 -17.59 48.26 3 0 9.85 -999 ? C1 GOL A 126 >GLU^A 86 8.69 -19.46 42.67 7.18 -19.44 41.22 7.93 -19.45 41.94 2 0 -3.55 -999 ? O1 GOL A 126s >SER.A 87 12.73 -21.42 43.69 13.14 -23.59 44.69 12.93 -22.51 44.19 2 0 -6.82 -999 ? O2 GOL A 126s >GLY.A 88 14.07 -19.12 40.99 14.45 -18.94 41.74 14.26 -19.03 41.37 1 0 3.95 -999 ? O2 GOL A 126 >GLY.A 89 15.83 -15.84 40.69 16.04 -16.60 40.36 15.93 -16.22 40.53 1 0 6.62 -999 ? C2 GOL A 126 >MET?A 90 19.59 -16.28 40.43 21.55 -15.06 36.77 20.57 -15.67 38.60 2 0 11.02 -999 ? O3 GOL A 126 >ILE.A 91 23.18 -18.20 43.11 23.38 -19.07 44.25 23.28 -18.64 43.68 3 0 12.60 -999 ? O2 GOL A 126 >VAL.A 92 25.91 -14.96 41.41 26.10 -13.02 40.50 26.00 -13.99 40.95 3 0 11.76 -999 ? O2 SO4 B 122 >GLN.A 93 29.93 -19.32 43.20 28.79 -19.98 44.89 29.36 -19.65 44.05 2 0 11.30 -999 ? O3 SO4 B 122 >GLY.A 94 32.07 -15.09 43.68 31.76 -15.48 44.38 31.91 -15.28 44.03 1 0 6.08 -999 ? O3 SO4 B 122 >ALA.A 96 33.58 -13.24 49.52 33.32 -13.87 50.88 33.45 -13.56 50.20 2 0 9.08 -999 ? O3 SO4 B 122 >ILE~A 97 35.15 -8.82 48.74 35.76 -8.13 47.60 35.46 -8.48 48.17 3 0 6.00 -999 ? O4 SO4 B 122 >PRO~A 98 37.60 -10.67 53.41 35.90 -9.34 52.86 36.75 -10.01 53.14 3 0 9.79 -999 ? O4 SO4 B 122 >GLU~A 99 38.75 -4.94 52.37 39.53 -6.79 51.65 39.14 -5.87 52.01 2 0 9.41 -999 ? O4 SO4 B 122 >LEU~A 100 32.40 -5.62 50.02 32.99 -4.36 48.37 32.70 -4.99 49.19 3 0 10.00 -999 ? O4 SO4 B 122 >ASN~A 101 30.34 -6.16 55.17 31.46 -4.75 56.33 30.90 -5.46 55.75 2 0 15.80 -999 ? O4 SO4 B 122 >ASP.A 102 31.06 -10.90 51.25 30.74 -9.84 49.47 30.90 -10.37 50.36 2 0 9.52 -999 ? O4 SO4 B 122 >ASN.A 104 28.63 -17.10 52.10 26.82 -16.90 50.97 27.73 -17.00 51.54 2 0 14.03 -999 ? O3 SO4 B 122 >ASP.A 105 31.36 -17.70 47.73 33.28 -17.86 48.66 32.32 -17.78 48.19 2 0 8.43 -999 ? O3 SO4 B 122 >GLU^A 106 26.48 -18.30 47.11 25.09 -19.80 47.62 25.78 -19.05 47.36 2 0 14.96 -999 ? O3 SO4 B 122 >MET?A 107 24.90 -12.81 45.86 26.98 -9.41 44.32 25.94 -11.11 45.09 2 0 10.15 -999 ? CL CL A 124 >LEU^A 108 20.54 -14.20 47.12 21.29 -15.94 48.23 20.92 -15.07 47.68 3 0 11.29 -999 ? CL CL A 124 >ILE^A 109 19.28 -11.95 41.89 19.83 -11.16 40.86 19.56 -11.56 41.38 3 0 8.32 -999 ? CL CL A 124 >ALA^A 110 15.00 -12.30 43.82 14.37 -11.98 45.24 14.68 -12.14 44.53 2 0 8.54 -999 ? CL CL A 124 >ILE^A 111 11.89 -12.14 40.16 12.27 -11.17 39.16 12.08 -11.65 39.66 3 0 8.30 -999 ? O1 GOL A 126 >ALA^A 112 8.76 -10.19 42.79 8.70 -9.23 44.02 8.73 -9.71 43.41 2 0 10.75 -999 ? N1 IMD A 125 >ALA^A 113 5.46 -9.87 40.92 4.95 -10.91 39.93 5.21 -10.39 40.43 2 0 9.57 -999 ? O1 GOL A 126 >VAL^A 114 2.93 -7.77 42.88 3.47 -6.28 44.41 3.20 -7.03 43.64 3 0 5.68 -999 ? C5 IMD A 125 >THR^A 115 -0.58 -8.22 41.51 -1.12 -9.84 40.19 -0.85 -9.03 40.85 2 0 8.46 -999 ? O3 SO4 A 122 >VAL^A 116 -3.54 -6.01 42.42 -3.66 -3.92 42.83 -3.60 -4.96 42.63 3 0 5.51 -999 ? C5 IMD A 125 >LEU^A 117 -6.84 -9.37 42.34 -5.23 -10.84 42.13 -6.03 -10.11 42.23 3 0 7.17 -999 ? O4 SO4 A 122 >GLU^A 119 -12.95 -10.34 46.11 -13.89 -10.86 47.89 -13.42 -10.60 47.00 2 0 9.10 -999 ? O1 SO4 A 123 >ASN.A 120 -15.24 -12.09 40.12 -13.42 -11.96 39.06 -14.33 -12.03 39.59 2 0 5.56 -999 ? O4 SO4 A 122 >GLY.B 0 38.19 -22.66 35.01 38.47 -22.65 35.76 38.33 -22.66 35.38 1 0 12.12 -999 ? O3 SO4 B 122 >MET?B 1 40.57 -19.72 34.87 42.36 -17.01 31.95 41.46 -18.37 33.41 2 0 11.61 -999 ? O1 SO4 B 122 >ALA.B 2 40.90 -17.41 37.90 41.76 -17.79 39.12 41.33 -17.60 38.51 2 0 6.62 -999 ? O1 SO4 B 122 >ARG^B 5 33.89 -11.91 40.45 33.81 -11.82 43.53 33.85 -11.87 41.99 2 0 -4.25 -999 ? O4 SO4 B 122s >LEU^B 6 36.62 -4.76 37.47 38.74 -4.55 37.13 37.68 -4.65 37.30 3 0 8.39 -999 ? O2 SO4 B 122 >ILE^B 7 32.14 -3.24 37.75 32.47 -2.12 36.90 32.30 -2.68 37.32 3 0 7.22 -999 ? C5 IMD B 125 >ILE^B 8 28.95 -7.74 39.27 29.03 -9.06 39.71 28.99 -8.40 39.49 3 0 9.52 -999 ? O2 SO4 B 122 >GLU^B 9 27.39 -3.20 35.48 27.68 -2.37 33.57 27.54 -2.78 34.52 2 0 -2.98 -999 ? N1 IMD B 125s >MET?B 10 22.69 -6.66 37.33 24.05 -8.66 40.88 23.37 -7.66 39.10 2 0 8.51 -999 ? CL CL A 124 >GLY^B 11 19.35 -6.28 35.59 19.45 -7.06 35.77 19.40 -6.67 35.68 1 0 7.21 -999 ? O3 SO4 B 123 >MET?B 12 15.91 -7.74 34.97 12.29 -8.01 37.37 14.10 -7.88 36.17 2 0 7.35 -999 ? CL CL B 124 >GLY^B 13 14.06 -8.14 31.67 13.80 -8.71 32.27 13.93 -8.42 31.97 1 0 3.76 -999 ? CL CL B 124 >ILE^B 14 9.51 -8.53 31.77 8.74 -8.31 32.90 9.13 -8.42 32.34 3 0 -4.35 -999 ? CL CL B 124s >ASP^B 15 9.20 -12.35 27.39 7.75 -13.17 26.09 8.48 -12.76 26.74 2 0 9.75 -999 ? CL CL B 124 >GLN.B 16 5.34 -7.80 29.70 4.40 -6.05 30.37 4.87 -6.92 30.04 2 0 7.33 -999 ? CL CL B 124 >HIS.B 17 3.30 -10.07 24.47 2.70 -8.07 24.63 3.00 -9.07 24.55 3 0 11.17 -999 ? CL CL B 124 >GLY.B 18 5.21 -15.47 26.46 5.41 -15.05 25.79 5.31 -15.26 26.13 1 0 12.62 -999 ? C3 GOL A 126 >GLN.B 19 5.14 -18.94 23.60 3.86 -19.43 21.95 4.50 -19.19 22.78 2 0 13.08 -999 ? C1 GOL B 126 >GLU~B 20 9.29 -14.38 21.85 10.63 -15.23 20.42 9.96 -14.81 21.14 2 0 8.93 -999 ? O2 GOL B 126 >PRO~B 21 12.90 -18.28 25.85 12.38 -16.13 26.15 12.64 -17.20 26.00 3 0 8.55 -999 ? C2 GOL B 126 >THR~B 22 15.39 -14.38 24.26 16.21 -14.79 22.30 15.80 -14.58 23.28 2 0 6.95 -999 ? O3 GOL B 126 >ILE~B 23 12.33 -10.58 23.88 12.82 -9.66 22.85 12.57 -10.12 23.36 3 0 8.59 -999 ? CL CL B 124 >ALA~B 24 13.43 -11.28 28.38 12.83 -12.43 29.22 13.13 -11.85 28.80 2 0 7.20 -999 ? CL CL B 124 >ALA~B 25 17.19 -12.05 28.37 17.83 -13.33 27.80 17.51 -12.69 28.08 2 0 10.35 -999 ? CL CL B 124 >SER~B 26 18.21 -9.24 26.01 16.55 -8.90 24.25 17.38 -9.07 25.13 2 0 8.64 -999 ? CL CL B 124 >ARG~B 27 12.34 -6.67 26.96 9.75 -6.51 25.32 11.04 -6.59 26.14 2 0 5.65 -999 ? CL CL B 124 >ALA~B 28 17.77 -7.97 31.19 17.79 -9.41 31.73 17.78 -8.69 31.46 2 0 7.37 -999 ? CL CL B 124 >VAL~B 29 21.26 -7.32 29.80 22.72 -8.41 28.61 21.99 -7.86 29.21 3 0 8.76 -999 ? N1 IMD B 125 >ARG~B 30 17.72 -1.88 26.27 14.87 -2.51 25.40 16.30 -2.19 25.84 2 0 6.68 -999 ? CL CL B 124 >ASN~B 31 17.38 -3.87 32.73 16.70 -3.05 34.70 17.04 -3.46 33.72 2 0 -3.85 -999 ? O1 SO4 B 123s >ALA~B 32 21.82 -4.16 33.67 22.52 -5.53 33.45 22.17 -4.84 33.56 2 0 7.41 -999 ? N1 IMD B 125 >ILE~B 33 24.87 -2.29 30.57 25.13 -3.23 29.48 25.00 -2.76 30.02 3 0 -3.83 -999 ? N1 IMD B 125s >ALA~B 34 21.78 1.15 30.60 20.31 1.02 30.24 21.05 1.09 30.42 2 0 7.49 -999 ? O1 SO4 B 123 >HIS.B 35 19.58 3.31 34.29 17.57 3.47 33.74 18.58 3.39 34.02 3 0 -4.60 -999 ? O1 SO4 B 123s >ASN.B 36 26.43 1.75 34.72 25.31 0.80 36.26 25.87 1.28 35.49 2 0 7.27 -999 ? N1 IMD B 125 >ALA.B 37 28.71 4.53 32.20 28.66 6.01 31.87 28.68 5.27 32.03 2 0 8.03 -999 ? C2 IMD B 125 >LEU.B 38 32.46 1.73 31.94 31.55 0.07 32.98 32.00 0.90 32.46 3 0 5.00 -999 ? C2 IMD B 125 >PRO.B 39 33.43 7.40 32.79 33.91 5.76 31.36 33.67 6.58 32.07 3 0 9.93 -999 ? C2 IMD B 125 >GLY~B 40 37.69 5.06 32.58 37.18 4.51 32.65 37.44 4.79 32.61 1 0 11.37 -999 ? N3 IMD B 125 >VAL~B 41 37.45 1.30 33.40 35.87 -0.04 34.17 36.66 0.63 33.79 3 0 8.61 -999 ? C4 IMD B 125 >TRP~B 42 37.51 2.77 28.53 40.47 3.89 26.21 38.99 3.33 27.37 3 0 10.87 -999 ? N3 IMD B 125 >VAL~B 44 42.64 1.63 34.51 41.06 2.37 35.81 41.85 2.00 35.16 3 0 13.90 -999 ? C4 IMD B 125 >ALA~B 45 42.53 -2.02 33.39 41.32 -2.68 32.77 41.93 -2.35 33.08 2 0 11.51 -999 ? C4 IMD B 125 >GLY.B 46 45.49 -1.20 31.07 44.75 -1.37 30.79 45.12 -1.28 30.93 1 0 15.39 -999 ? C4 IMD B 125 >LEU.B 47 42.08 -2.27 27.85 41.36 -4.18 28.60 41.72 -3.23 28.23 3 0 11.47 -999 ? C4 IMD B 125 >HIS~B 49 39.01 0.47 21.61 37.25 1.15 20.70 38.13 0.81 21.15 3 0 11.80 -999 ? N3 IMD B 125 >PRO~B 50 36.26 1.59 24.99 37.49 -0.31 25.15 36.88 0.64 25.07 3 0 8.58 -999 ? N3 IMD B 125 >GLU~B 52 41.41 -4.31 23.45 43.37 -3.49 23.65 42.39 -3.90 23.55 2 0 14.28 -999 ? C4 IMD B 125 >MET?B 53 37.43 -5.64 27.96 35.76 -2.41 30.31 36.59 -4.03 29.13 2 0 5.57 -999 ? C4 IMD B 125 >ILE^B 54 37.68 -10.07 29.87 38.56 -11.17 30.01 38.12 -10.62 29.94 3 0 10.76 -999 ? C4 IMD B 125 >ILE^B 55 32.01 -8.58 28.76 31.68 -7.43 29.54 31.84 -8.00 29.15 3 0 -5.02 -999 ? C4 IMD B 125s >GLU^B 56 33.22 -13.77 31.69 34.24 -15.16 32.89 33.73 -14.47 32.29 2 0 9.59 -999 ? O2 SO4 B 122 >VAL^B 57 27.35 -12.51 31.17 26.22 -11.23 29.74 26.79 -11.87 30.46 3 0 8.88 -999 ? C5 IMD B 125 >GLN^B 58 24.98 -16.26 35.46 25.32 -16.43 37.56 25.15 -16.34 36.51 2 0 13.57 -999 ? O2 SO4 B 122 >VAL^B 59 21.51 -15.10 32.52 20.53 -14.22 30.76 21.02 -14.66 31.64 3 0 11.53 -999 ? O3 GOL A 126 >ALA^B 60 18.82 -17.00 34.42 18.82 -17.09 35.93 18.82 -17.04 35.18 2 0 7.59 -999 ? O3 GOL A 126 >VAL^B 61 15.47 -17.30 32.60 15.48 -16.85 30.39 15.48 -17.08 31.49 3 0 6.59 -999 ? O3 GOL A 126 >PRO.B 62 11.20 -18.24 32.98 13.06 -19.23 32.16 12.13 -18.73 32.57 3 0 3.87 -999 ? O3 GOL A 126 >TYR~B 63 10.83 -22.01 28.53 8.31 -22.44 29.61 9.57 -22.23 29.07 3 0 7.35 -999 ? O3 GOL A 126 >PRO~B 64 17.33 -22.86 30.42 16.41 -21.51 28.88 16.87 -22.19 29.65 3 0 7.78 -999 ? O3 GOL A 126 >GLU~B 65 15.50 -25.38 25.85 14.50 -25.15 27.75 15.00 -25.27 26.80 2 0 -8.12 -999 ? C1 GOL B 126s >GLN~B 66 13.07 -22.49 23.76 11.02 -22.20 24.26 12.04 -22.34 24.01 2 0 -6.74 -999 ? C1 GOL B 126s >VAL~B 67 17.55 -18.29 24.15 18.19 -17.15 25.94 17.87 -17.72 25.05 3 0 -5.76 -999 ? C3 GOL B 126s >ARG~B 68 16.66 -16.29 18.14 14.00 -15.36 19.35 15.33 -15.83 18.75 2 0 6.57 -999 ? O2 GOL B 126 >GLU~B 69 22.78 -18.34 23.93 23.98 -19.82 24.76 23.38 -19.08 24.35 2 0 6.65 -999 ? O3 GOL B 126 >GLU~B 70 26.01 -15.38 18.77 27.79 -14.62 19.69 26.90 -15.00 19.23 2 0 10.28 -999 ? O3 GOL B 126 >GLU~B 71 18.74 -11.19 19.65 16.81 -11.85 19.08 17.77 -11.52 19.36 2 0 9.10 -999 ? O3 GOL B 126 >VAL~B 72 21.50 -11.29 23.73 20.82 -12.44 25.47 21.16 -11.86 24.60 3 0 9.97 -999 ? O3 GOL B 126 >LEU~B 73 26.35 -11.51 23.21 27.36 -12.76 24.63 26.86 -12.13 23.92 3 0 11.03 -999 ? C4 IMD B 125 >ALA~B 74 24.61 -7.95 20.79 23.79 -8.20 19.53 24.20 -8.08 20.16 2 0 12.62 -999 ? N3 IMD B 125 >VAL.B 75 23.06 -5.65 23.43 21.35 -5.85 24.81 22.20 -5.75 24.12 3 0 9.51 -999 ? C2 IMD B 125 >LEU.B 76 27.48 -6.09 25.37 27.41 -6.82 27.41 27.44 -6.46 26.39 3 0 5.29 -999 ? C4 IMD B 125 >PRO.B 77 27.98 -0.81 24.36 27.97 -2.71 23.13 27.98 -1.76 23.75 3 0 5.44 -999 ? N3 IMD B 125 >PHE.B 78 32.45 -0.97 23.26 31.91 1.50 22.06 32.18 0.26 22.66 3 0 7.12 -999 ? N3 IMD B 125 >GLY.B 79 34.07 -6.34 24.62 33.86 -6.49 23.94 33.97 -6.42 24.28 1 0 6.86 -999 ? C4 IMD B 125 >LYS^B 81 32.08 -11.42 25.49 28.77 -7.52 21.84 30.43 -9.47 23.67 2 0 8.86 -999 ? C4 IMD B 125 >THR^B 82 30.76 -14.73 26.76 32.20 -16.28 27.40 31.48 -15.51 27.08 2 0 -13.35 -999 ? C4 IMD B 125s >LEU^B 83 26.14 -15.42 26.87 24.00 -15.03 27.37 25.07 -15.22 27.12 3 0 -10.54 -999 ? O3 GOL B 126s >THR^B 84 26.09 -18.63 30.06 27.42 -18.70 31.73 26.75 -18.67 30.90 2 0 14.33 -999 ? O3 GOL B 126 >VAL^B 85 22.34 -19.28 30.29 21.69 -19.17 28.16 22.01 -19.23 29.22 3 0 9.50 -999 ? C3 GOL B 126 >GLU^B 86 20.99 -19.93 35.19 22.22 -19.55 36.84 21.60 -19.74 36.02 2 0 10.11 -999 ? O3 GOL A 126 >SER.B 87 17.08 -22.04 34.18 16.46 -24.20 33.26 16.77 -23.12 33.72 2 0 5.91 -999 ? O3 GOL A 126 >GLY.B 88 15.88 -19.47 36.67 15.51 -19.31 35.91 15.70 -19.39 36.29 1 0 -3.99 -999 ? O3 GOL A 126s >GLY.B 89 14.31 -16.05 36.81 14.06 -16.80 37.17 14.18 -16.42 36.99 1 0 -5.07 -999 ? C2 GOL A 126s >MET?B 90 10.53 -16.46 37.08 8.52 -14.74 40.54 9.52 -15.60 38.81 2 0 -5.14 -999 ? O1 GOL A 126s >ILE.B 91 7.02 -18.91 34.75 6.80 -19.92 33.75 6.91 -19.42 34.25 3 0 -4.65 -999 ? O1 GOL A 126s >VAL.B 92 4.27 -15.40 36.02 4.15 -13.32 36.61 4.21 -14.36 36.32 3 0 7.31 -999 ? O1 GOL A 126 >GLN.B 93 0.08 -19.76 34.57 -2.01 -19.41 34.85 -0.97 -19.58 34.71 2 0 7.61 -999 ? O3 SO4 A 122 >GLY.B 94 -2.14 -16.00 34.11 -1.82 -16.36 33.42 -1.98 -16.18 33.76 1 0 5.63 -999 ? O3 SO4 A 122 >ARG.B 95 -8.69 -15.41 30.95 -8.93 -12.36 30.41 -8.81 -13.89 30.68 2 0 -3.82 -999 ? O1 SO4 A 122s >ALA.B 96 -3.65 -14.95 28.09 -3.40 -15.82 26.89 -3.53 -15.39 27.49 2 0 8.95 -999 ? O1 SO4 A 122 >ILE~B 97 -4.66 -10.24 27.94 -5.73 -10.04 28.88 -5.20 -10.14 28.41 3 0 6.35 -999 ? O1 SO4 A 122 >PRO~B 98 -7.65 -12.93 23.90 -5.83 -11.62 24.12 -6.74 -12.28 24.01 3 0 9.98 -999 ? O1 SO4 A 122 >GLU~B 99 -8.81 -7.39 24.02 -9.46 -9.07 25.17 -9.13 -8.23 24.59 2 0 9.52 -999 ? O1 SO4 A 122 >LEU~B 100 -2.34 -7.38 26.05 -2.77 -5.87 27.55 -2.55 -6.62 26.80 3 0 10.33 -999 ? O1 SO4 A 122 >ASN~B 101 -0.38 -8.81 21.03 -1.48 -7.47 19.83 -0.93 -8.14 20.43 2 0 16.07 -999 ? O1 SO4 A 122 >ASP.B 102 -1.08 -12.82 25.61 -0.66 -11.54 27.25 -0.87 -12.18 26.43 2 0 9.61 -999 ? O1 SO4 A 122 >ASN.B 104 1.27 -19.00 25.84 3.13 -18.64 26.87 2.20 -18.82 26.36 2 0 12.70 -999 ? C3 GOL A 126 >ASP.B 105 -1.46 -18.78 30.18 -0.61 -20.68 30.51 -1.04 -19.73 30.35 2 0 10.76 -999 ? O3 SO4 A 122 >GLU^B 106 3.56 -19.40 30.91 4.95 -21.00 30.80 4.25 -20.20 30.86 2 0 8.57 -999 ? C3 GOL A 126 >MET?B 107 5.18 -13.86 31.29 3.48 -10.13 32.31 4.33 -12.00 31.80 2 0 9.65 -999 ? CL CL B 124 >LEU^B 108 9.52 -15.39 30.17 8.77 -17.26 29.32 9.15 -16.32 29.75 3 0 8.03 -999 ? C3 GOL A 126 >ILE^B 109 10.84 -12.41 35.04 10.26 -11.43 35.94 10.55 -11.92 35.49 3 0 8.03 -999 ? O1 GOL A 126 >ALA^B 110 15.08 -13.00 33.15 15.68 -12.89 31.74 15.38 -12.94 32.44 2 0 8.53 -999 ? CL CL B 124 >ILE^B 111 18.20 -12.41 36.77 17.82 -11.31 37.60 18.01 -11.86 37.18 3 0 10.52 -999 ? C2 GOL A 126 >ALA^B 112 21.35 -10.85 33.89 21.41 -10.02 32.57 21.38 -10.44 33.23 2 0 10.64 -999 ? N1 IMD B 125 >ALA^B 113 24.68 -10.26 35.65 25.15 -11.09 36.83 24.91 -10.67 36.24 2 0 10.81 -999 ? C5 IMD B 125 >VAL^B 114 27.32 -8.55 33.47 26.81 -7.28 31.75 27.07 -7.92 32.61 3 0 5.52 -999 ? C5 IMD B 125 >THR^B 115 30.83 -8.86 34.87 31.33 -10.25 36.47 31.08 -9.56 35.67 2 0 8.11 -999 ? O2 SO4 B 122 >VAL^B 116 33.92 -6.98 33.73 34.24 -4.92 33.11 34.08 -5.95 33.42 3 0 5.75 -999 ? C5 IMD B 125 >LEU^B 117 37.05 -10.55 34.33 35.39 -11.86 34.74 36.22 -11.21 34.54 3 0 6.96 -999 ? O2 SO4 B 122