REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 30-MAY-07 2Q3L COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA PV-4; SOURCE 3 ORGANISM_TAXID: 323850; SOURCE 4 STRAIN: BAA-1088, PV-4; SOURCE 5 GENE: YP_001095227.1, SHEW_3102; 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 16 HET MSE A 37 8 HET MSE B 1 8 HET MSE B 37 8 HET NA A 126 1 HET NA B 126 1 HET CL B 127 1 HET CL A 127 1 HET MPD B 128 8 HET MPD B 129 8 HET MPD A 128 8 HET MPD A 129 8 HET MPD B 130 8 HET MPD B 131 8 HET MPD B 132 8 HET MPD A 130 8 HET MPD A 131 8 SITE 1 AC1 4 ASN A 104 THR A 107 GLY A 109 HOH A 147 SITE 1 AC2 4 ASN B 104 THR B 107 GLY B 109 HOH B 154 SITE 1 AC3 2 HIS B 31 SER B 66 SITE 1 AC4 2 HIS A 31 SER A 66 SITE 1 AC5 2 TRP A 71 HOH A 170 SITE 1 AC6 7 LEU B 41 LEU B 76 GLY B 77 GLY B 81 SITE 1 AC7 4 ASP A 73 THR A 107 MPD A 129 MPD A 130 SITE 1 AC8 4 TYR A 34 LEU A 62 ASP A 73 MPD A 128 SITE 1 AC9 3 TYR B 34 ASP B 73 MPD B 132 SITE 1 BC1 1 MPD B 132 SITE 1 BC2 6 GLY B 77 PHE B 111 MPD B 130 MPD B 131 SITE 1 BC3 5 LEU A 41 GLY A 77 PHE A 111 MPD A 128 SITE 1 BC4 3 TRP A 105 HOH A 185 TRP B 71 >GLY.A 0 29.52 54.20 -4.41 30.05 54.56 -3.94 29.79 54.38 -4.18 1 0 10.80 -999 ? CM MPD B 130 >MET?A 1 29.95 54.35 -0.62 33.25 54.12 -0.41 31.60 54.24 -0.51 2 0 10.55 -999 ? CM MPD B 130 >SER.A 2 27.61 53.52 2.27 25.81 51.82 2.50 26.71 52.67 2.39 2 0 11.44 -999 ? CL CL B 127 >SER.A 3 27.76 53.78 6.11 27.93 56.19 6.22 27.84 54.99 6.17 2 0 16.40 -999 ? CL CL B 127 >ASN.A 4 23.75 51.08 6.20 24.94 49.27 5.60 24.35 50.18 5.90 2 0 9.80 -999 ? CL CL B 127 >LEU.A 5 22.89 52.32 11.72 22.92 52.34 13.89 22.91 52.33 12.80 3 0 14.75 -999 ? C1 MPD A 129 >HIS^A 6 25.11 46.80 10.27 27.17 46.47 10.03 26.14 46.63 10.15 3 0 9.10 -999 ? CL CL A 127 >GLY^A 7 23.73 45.31 14.56 22.96 45.32 14.37 23.34 45.31 14.47 1 0 8.54 -999 ? C1 MPD A 129 >ILE^A 8 22.33 41.51 17.04 21.88 40.22 16.58 22.11 40.87 16.81 3 0 4.24 -999 ? C1 MPD A 129 >ALA^A 9 21.82 44.22 20.73 21.02 45.47 21.16 21.42 44.84 20.95 2 0 9.06 -999 ? C1 MPD A 129 >ILE^A 10 22.19 39.99 22.90 22.87 38.78 23.19 22.53 39.39 23.05 3 0 8.11 -999 ? CM MPD A 129 >GLY^A 11 20.64 41.65 26.89 20.10 41.09 26.56 20.37 41.37 26.72 1 0 11.43 -999 ? CM MPD A 129 >ILE^A 12 19.48 39.02 30.67 19.72 37.69 31.02 19.60 38.35 30.84 3 0 13.37 -999 ? C1 MPD A 130 >GLU^A 13 16.04 43.55 28.76 16.99 45.24 29.66 16.51 44.39 29.21 2 0 15.35 -999 ? CM MPD A 129 >ARG^A 14 13.47 42.83 37.20 13.33 43.18 40.24 13.40 43.01 38.72 2 0 24.10 -999 ? C1 MPD A 130 >SER^A 15 9.32 42.07 33.52 7.22 42.01 32.40 8.27 42.04 32.96 2 0 18.77 -999 ? C5 MPD A 130 >GLN.A 16 5.59 42.49 36.39 3.60 41.80 36.00 4.59 42.15 36.19 2 0 22.85 -999 ? C5 MPD A 130 >ASP.A 17 8.59 37.90 39.68 8.07 39.05 41.37 8.33 38.47 40.52 2 0 24.48 -999 ? C5 MPD A 130 >ASP^A 18 9.48 36.77 34.36 7.82 35.93 35.34 8.65 36.35 34.85 2 0 18.20 -999 ? C5 MPD A 130 >PHE^A 19 15.65 37.83 35.15 16.56 39.20 37.44 16.10 38.51 36.30 3 0 18.42 -999 ? C1 MPD A 130 >TYR^A 20 12.32 39.17 28.80 12.01 41.94 28.50 12.17 40.55 28.65 3 0 13.48 -999 ? C1 MPD A 130 >LEU^A 21 16.99 35.98 26.33 19.03 35.67 25.66 18.01 35.83 25.99 3 0 7.77 -999 ? C1 MPD A 130 >ALA^A 22 16.11 40.38 24.70 15.86 41.72 25.42 15.99 41.05 25.06 2 0 10.05 -999 ? CM MPD A 129 >PHE^A 23 17.83 38.54 20.75 18.74 36.11 21.69 18.29 37.33 21.22 3 0 4.25 -999 ? CM MPD A 129 >LYS^A 24 17.06 44.00 18.99 15.63 50.03 18.50 16.35 47.01 18.75 2 0 12.21 -999 ? C1 MPD A 129 >ALA^A 25 18.09 43.52 15.39 17.60 42.30 14.69 17.85 42.91 15.04 2 0 4.11 -999 ? C1 MPD A 129 >VAL^A 26 18.84 46.69 13.40 19.02 48.51 14.57 18.93 47.60 13.99 3 0 9.27 -999 ? C1 MPD A 129 >GLY^A 27 19.61 47.37 9.74 19.38 46.64 10.03 19.50 47.01 9.89 1 0 9.88 -999 ? C5 MPD A 129 >LYS^A 28 21.24 44.80 7.47 20.32 41.44 3.10 20.78 43.12 5.28 2 0 6.72 -999 ? CL CL B 127 >LEU^A 29 22.03 41.08 10.45 20.74 41.66 12.12 21.38 41.37 11.28 3 0 6.00 -999 ? C1 MPD A 129 >THR~A 30 26.26 40.74 8.79 27.44 42.53 8.91 26.85 41.64 8.85 2 0 4.84 -999 ? CL CL A 127 >HIS~A 31 29.99 35.96 9.49 31.13 34.46 10.41 30.56 35.21 9.95 3 0 -6.06 -999 ? CL CL A 127s >GLU~A 32 32.29 40.84 10.50 31.69 39.99 8.55 31.99 40.42 9.52 2 0 4.62 -999 ? CL CL A 127 >ASP~A 33 25.92 41.60 13.32 26.30 43.46 12.41 26.11 42.53 12.87 2 0 8.24 -999 ? CL CL A 127 >TYR~A 34 24.41 36.35 13.32 21.64 36.79 12.90 23.03 36.57 13.11 3 0 -4.38 -999 ? O2 MPD A 129s >GLU~A 35 31.52 35.93 13.84 33.40 36.23 12.95 32.46 36.08 13.39 2 0 9.27 -999 ? CL CL A 127 >GLN~A 36 30.57 41.91 17.13 29.89 43.91 16.62 30.23 42.91 16.87 2 0 12.06 -999 ? CL CL A 127 >MET?A 37 26.59 38.37 19.64 23.46 36.42 19.27 25.02 37.40 19.45 2 0 6.02 -999 ? CM MPD A 129 >THR~A 38 27.31 34.63 19.80 27.50 33.14 18.25 27.41 33.89 19.03 2 0 8.31 -999 ? CM MPD A 130 >PRO~A 39 31.20 35.54 21.58 29.28 34.65 22.28 30.24 35.09 21.93 3 0 11.75 -999 ? CM MPD A 130 >LEU~A 40 26.39 37.87 24.64 27.57 39.63 25.23 26.98 38.75 24.93 3 0 11.98 -999 ? CM MPD A 130 >LEU~A 41 23.81 33.82 22.30 22.02 32.92 21.62 22.91 33.37 21.96 3 0 -4.88 -999 ? CM MPD A 130s >GLU~A 42 27.51 30.14 22.65 29.38 29.92 21.66 28.45 30.03 22.16 2 0 10.42 -999 ? CM MPD A 130 >SER~A 43 26.91 32.74 28.13 27.54 34.50 29.67 27.22 33.62 28.90 2 0 13.64 -999 ? CM MPD A 130 >ALA~A 44 23.11 33.32 28.58 22.24 34.15 27.61 22.67 33.74 28.10 2 0 9.32 -999 ? CM MPD A 130 >LEU~A 45 22.03 29.24 26.34 20.62 30.13 24.95 21.33 29.69 25.65 3 0 7.03 -999 ? CM MPD A 130 >ALA.A 46 25.08 27.95 29.68 26.29 28.62 30.35 25.69 28.29 30.01 2 0 13.47 -999 ? CM MPD A 130 >GLY.A 47 23.73 24.88 31.48 23.35 25.16 30.87 23.54 25.02 31.18 1 0 14.66 -999 ? CM MPD A 130 >ILE.A 48 19.59 26.28 29.44 18.68 27.35 29.66 19.14 26.82 29.55 3 0 11.42 -999 ? CM MPD A 130 >LYS.A 49 19.26 21.65 28.18 23.64 20.56 31.28 21.45 21.11 29.73 2 0 16.89 -999 ? CM MPD A 130 >THR.A 50 15.47 21.93 28.55 15.38 21.28 30.63 15.42 21.61 29.59 2 0 14.91 -999 ? C5 MPD A 130 >PRO.A 51 11.69 22.28 26.41 13.21 23.70 27.31 12.45 22.99 26.86 3 0 11.20 -999 ? C5 MPD A 130 >GLU.A 52 14.43 25.46 31.18 12.89 24.86 32.48 13.66 25.16 31.83 2 0 14.65 -999 ? C5 MPD A 130 >ILE^A 53 15.36 30.26 27.12 16.72 30.58 26.96 16.04 30.42 27.04 3 0 7.91 -999 ? C5 MPD A 130 >VAL^A 54 11.73 32.90 26.91 10.33 33.11 28.63 11.03 33.01 27.77 3 0 9.51 -999 ? C5 MPD A 130 >ALA^A 55 12.94 35.61 24.49 14.01 35.12 23.49 13.48 35.36 23.99 2 0 6.02 -999 ? C5 MPD A 130 >LEU^A 56 11.51 40.08 23.76 10.92 42.17 23.32 11.22 41.13 23.54 3 0 10.36 -999 ? CM MPD A 129 >ILE^A 57 13.51 38.73 18.40 14.35 37.75 17.77 13.93 38.24 18.09 3 0 4.42 -999 ? CM MPD A 129 >ASP^A 58 12.82 44.62 19.22 12.24 46.53 18.38 12.53 45.58 18.80 2 0 10.12 -999 ? C5 MPD A 129 >ILE^A 59 12.40 42.23 13.67 11.80 40.90 13.47 12.10 41.56 13.57 3 0 4.89 -999 ? C5 MPD A 129 >THR^A 60 11.07 46.93 14.16 10.55 47.76 16.14 10.81 47.34 15.15 2 0 10.97 -999 ? C5 MPD A 129 >GLU^A 61 14.27 50.45 14.33 15.37 51.37 15.90 14.82 50.91 15.11 2 0 12.91 -999 ? C5 MPD A 129 >LEU^A 62 15.08 43.92 11.31 16.30 42.14 10.92 15.69 43.03 11.11 3 0 -4.73 -999 ? C5 MPD A 129s >ASP^A 63 17.16 46.62 6.54 16.94 48.69 7.15 17.05 47.65 6.84 2 0 11.61 -999 ? C5 MPD A 129 >GLY^A 64 17.41 42.11 6.56 17.97 42.47 7.04 17.69 42.29 6.80 1 0 7.49 -999 ? C5 MPD A 129 >LEU^A 65 19.88 38.20 7.39 18.79 37.71 9.21 19.34 37.95 8.30 3 0 5.66 -999 ? O4 MPD A 129 >SER~A 66 23.24 39.05 4.55 25.27 38.50 5.85 24.25 38.78 5.20 2 0 -2.90 -999 ? CL CL A 127s >LEU~A 67 24.10 35.31 1.64 23.84 33.49 0.48 23.97 34.40 1.06 3 0 6.73 -999 ? CL CL B 127 >HIS~A 68 28.62 34.31 6.28 30.20 33.23 7.15 29.41 33.77 6.72 3 0 5.37 -999 ? CL CL A 127 >ALA~A 69 24.19 36.05 8.38 23.76 37.46 8.52 23.98 36.76 8.45 2 0 5.35 -999 ? CL CL A 127 >ALA~A 70 21.11 34.00 7.39 20.43 34.00 6.04 20.77 34.00 6.71 2 0 8.34 -999 ? O4 MPD A 129 >TRP~A 71 22.74 29.75 4.97 25.48 30.26 2.24 24.11 30.01 3.60 3 0 -10.01 -999 ? CL CL A 127s >ASP~A 72 25.26 33.38 11.45 27.21 33.63 10.69 26.24 33.50 11.07 2 0 7.25 -999 ? CL CL A 127 >ASP~A 73 20.08 33.43 11.51 18.32 33.75 12.61 19.20 33.59 12.06 2 0 3.47 -999 ? C4 MPD A 128s >LEU~A 74 19.85 28.52 9.72 18.67 26.88 9.06 19.26 27.70 9.39 3 0 4.87 -999 ? O2 MPD A 128 >LYS~A 75 23.04 27.54 12.82 29.35 26.80 13.22 26.20 27.17 13.02 2 0 12.50 -999 ? CM MPD A 130 >LEU~A 76 22.14 30.79 16.39 23.99 31.80 16.98 23.06 31.30 16.68 3 0 4.41 -999 ? CM MPD A 130 >GLY~A 77 18.53 27.97 15.77 19.23 27.55 15.72 18.88 27.76 15.74 1 0 -3.84 -999 ? O2 MPD A 130s >LEU~A 78 20.47 23.93 13.98 19.69 23.25 12.09 20.08 23.59 13.04 3 0 7.36 -999 ? O2 MPD A 128 >LYS~A 79 22.07 24.69 18.13 27.87 25.49 16.24 24.97 25.09 17.19 2 0 10.78 -999 ? CM MPD A 130 >HIS~A 80 22.03 27.98 21.09 24.12 27.87 21.20 23.07 27.92 21.15 3 0 5.51 -999 ? CM MPD A 130 >GLY~A 81 16.40 26.73 19.59 16.67 26.18 20.06 16.53 26.45 19.82 1 0 3.92 -999 ? O4 MPD A 130 >LYS.A 82 15.09 23.70 21.45 13.23 18.39 21.63 14.16 21.04 21.54 2 0 11.40 -999 ? NA NA A 126 >GLU.A 83 18.25 24.69 25.56 18.77 23.35 24.02 18.51 24.02 24.79 2 0 9.07 -999 ? C3 MPD A 130 >PHE^A 84 14.90 30.01 22.85 17.27 31.39 23.01 16.08 30.70 22.93 3 0 3.93 -999 ? C5 MPD A 130 >LYS^A 85 9.83 27.59 24.96 8.56 28.11 31.10 9.20 27.85 28.03 2 0 13.63 -999 ? C5 MPD A 130 >ARG^A 86 5.22 31.44 26.02 5.74 30.66 28.96 5.48 31.05 27.49 2 0 12.77 -999 ? NA NA A 126 >VAL^A 87 9.66 33.69 21.54 11.49 33.29 20.43 10.58 33.49 20.98 3 0 5.17 -999 ? C5 MPD A 130 >ALA^A 88 7.84 37.02 21.13 7.55 37.92 22.31 7.69 37.47 21.72 2 0 10.48 -999 ? C5 MPD A 130 >ILE^A 89 8.36 38.27 16.51 9.70 37.96 16.16 9.03 38.12 16.34 3 0 7.79 -999 ? C5 MPD A 129 >ILE^A 90 8.51 43.48 19.13 8.14 44.27 20.36 8.32 43.87 19.74 3 0 11.40 -999 ? C5 MPD A 129 >GLY.A 91 7.57 44.27 14.57 6.84 44.33 14.98 7.20 44.30 14.77 1 0 10.25 -999 ? C5 MPD A 129 >GLY~A 93 2.74 44.74 9.63 2.89 44.24 10.21 2.82 44.49 9.92 1 0 15.04 -999 ? C5 MPD A 129 >GLU~A 94 -1.24 42.26 8.58 -3.07 42.62 7.74 -2.16 42.44 8.16 2 0 16.57 -999 ? C5 MPD A 131 >LEU~A 95 4.67 41.30 5.14 5.06 40.70 3.15 4.86 41.00 4.15 3 0 13.83 -999 ? C5 MPD A 131 >GLN~A 96 7.97 42.14 9.52 8.88 43.59 10.77 8.43 42.86 10.14 2 0 8.99 -999 ? C5 MPD A 129 >GLU~A 97 1.09 38.13 12.20 -0.92 38.72 12.38 0.08 38.42 12.29 2 0 13.31 -999 ? C5 MPD A 131 >TRP~A 98 2.01 34.21 5.86 5.41 33.96 3.95 3.71 34.09 4.90 3 0 6.88 -999 ? C5 MPD A 131 >ALA~A 99 6.94 35.38 8.49 8.02 36.42 8.20 7.48 35.90 8.34 2 0 9.08 -999 ? O4 MPD A 128 >THR~A 100 6.65 34.83 12.27 6.54 36.22 13.93 6.60 35.52 13.10 2 0 8.67 -999 ? O4 MPD A 128 >ARG~A 101 0.22 33.47 11.65 -0.60 34.03 8.69 -0.19 33.75 10.17 2 0 7.99 -999 ? C5 MPD A 131 >VAL~A 102 6.19 30.51 9.10 6.73 30.82 7.03 6.46 30.66 8.07 3 0 4.42 -999 ? C5 MPD A 131 >ALA~A 103 9.06 30.51 11.63 9.68 31.67 12.31 9.37 31.09 11.97 2 0 4.77 -999 ? C3 MPD A 128 >ASN~A 104 5.39 29.73 14.75 4.60 28.84 16.53 4.99 29.28 15.64 2 0 -3.38 -999 ? NA NA A 126s >TRP~A 105 3.84 24.29 10.12 6.66 22.54 8.02 5.25 23.41 9.07 3 0 -3.76 -999 ? CM MPD A 131s >PHE~A 106 10.49 26.01 9.48 10.35 25.77 6.70 10.42 25.89 8.09 3 0 5.62 -999 ? O4 MPD A 131 >THR~A 107 10.46 25.60 15.40 10.58 27.77 15.30 10.52 26.68 15.35 2 0 3.66 -999 ? NA NA A 126s >PRO.A 108 12.21 23.42 18.86 10.18 23.97 18.04 11.20 23.69 18.45 3 0 5.26 -999 ? NA NA A 126 >GLY.A 109 9.39 26.76 20.74 9.08 26.64 19.95 9.23 26.70 20.34 1 0 -4.38 -999 ? NA NA A 126s >GLU^A 110 3.70 28.80 20.71 3.37 27.11 19.41 3.54 27.96 20.06 2 0 4.76 -999 ? NA NA A 126 >PHE^A 111 9.06 31.72 16.96 11.78 31.29 17.09 10.42 31.50 17.02 3 0 -4.86 -999 ? C5 MPD A 130s >LYS^A 112 4.14 34.71 18.39 -1.12 35.73 19.47 1.51 35.22 18.93 2 0 12.51 -999 ? NA NA A 126 >PHE^A 113 3.96 39.63 14.59 4.35 42.16 13.40 4.15 40.89 13.99 3 0 12.16 -999 ? C5 MPD A 129 >PHE^A 114 3.19 40.35 20.64 2.47 38.05 21.95 2.83 39.20 21.30 3 0 13.82 -999 ? NA NA A 126 >GLU.A 115 2.05 45.22 15.47 0.98 46.32 14.03 1.51 45.77 14.75 2 0 16.92 -999 ? C5 MPD A 129 >ASP~A 116 1.69 46.44 21.98 1.83 47.46 23.81 1.76 46.95 22.90 2 0 19.82 -999 ? C5 MPD A 129 >LYS~A 117 5.93 45.35 23.79 11.28 45.82 26.41 8.60 45.59 25.10 2 0 14.74 -999 ? CM MPD A 129 >ASP~A 119 0.58 42.98 23.80 -1.27 43.97 23.91 -0.34 43.48 23.85 2 0 20.37 -999 ? NA NA A 126 >ALA~A 120 4.30 40.74 24.09 5.45 41.22 23.24 4.88 40.98 23.66 2 0 14.42 -999 ? C5 MPD A 130 >LEU~A 121 6.39 41.88 28.36 8.48 42.35 28.02 7.44 42.11 28.19 3 0 16.07 -999 ? C5 MPD A 130 >ASP~A 122 1.08 40.56 28.85 -0.55 39.68 29.89 0.27 40.12 29.37 2 0 19.89 -999 ? NA NA A 126 >TRP~A 123 1.01 34.50 24.53 4.50 33.72 22.89 2.76 34.11 23.71 3 0 10.95 -999 ? NA NA A 126 >LEU~A 124 7.06 36.92 26.67 9.01 36.37 25.77 8.04 36.65 26.22 3 0 11.22 -999 ? C5 MPD A 130 >CYH~A 125 6.37 35.75 30.78 8.38 37.69 30.63 7.37 36.72 30.70 2 0 14.68 -999 ? C5 MPD A 130 >GLY.B 0 26.08 46.10 19.40 26.12 45.66 18.65 26.10 45.88 19.02 1 0 11.16 -999 ? C1 MPD A 129 >MET?B 1 25.74 48.72 16.71 22.50 48.45 16.35 24.12 48.59 16.53 2 0 10.65 -999 ? C1 MPD A 129 >SER.B 2 28.12 49.83 13.92 28.83 47.90 12.69 28.47 48.87 13.30 2 0 11.36 -999 ? CL CL A 127 >SER.B 3 28.12 52.12 10.82 26.31 53.53 11.77 27.22 52.82 11.30 2 0 15.90 -999 ? CL CL A 127 >ASN.B 4 32.42 50.32 9.43 33.10 50.29 11.45 32.76 50.31 10.44 2 0 13.65 -999 ? CL CL A 127 >LEU.B 5 32.92 54.20 5.51 32.76 55.66 3.93 32.84 54.93 4.72 3 0 14.75 -999 ? CM MPD B 130 >HIS^B 6 30.34 49.01 3.28 28.26 48.70 3.26 29.30 48.86 3.27 3 0 8.89 -999 ? CL CL B 127 >GLY^B 7 31.88 50.56 -1.03 32.66 50.49 -0.88 32.27 50.52 -0.96 1 0 8.43 -999 ? CM MPD B 130 >ILE^B 8 33.22 49.39 -5.30 33.62 48.07 -5.71 33.42 48.73 -5.51 3 0 4.09 -999 ? CM MPD B 130 >ALA^B 9 34.27 53.73 -6.46 35.21 54.81 -5.90 34.74 54.27 -6.18 2 0 8.73 -999 ? CM MPD B 130 >ILE^B 10 33.92 51.87 -10.80 33.21 51.13 -11.80 33.57 51.50 -11.30 3 0 7.64 -999 ? CM MPD B 130 >GLY^B 11 35.46 55.39 -13.13 36.07 54.85 -13.10 35.77 55.12 -13.12 1 0 11.31 -999 ? CM MPD B 130 >ILE^B 12 37.03 56.08 -17.58 36.75 55.57 -18.84 36.89 55.83 -18.21 3 0 13.09 -999 ? C1 MPD B 129 >GLU^B 13 40.45 58.35 -13.13 41.28 58.03 -11.22 40.87 58.19 -12.18 2 0 13.59 -999 ? CM MPD B 130 >ARG^B 14 43.56 63.59 -17.95 42.61 63.89 -20.91 43.08 63.74 -19.43 2 0 21.92 -999 ? C5 MPD B 129 >SER.B 15 47.43 59.37 -17.53 49.44 58.17 -16.93 48.44 58.77 -17.23 2 0 17.63 -999 ? C5 MPD B 129 >ASP.B 17 47.31 61.71 -24.75 48.02 63.73 -24.44 47.66 62.72 -24.59 2 0 24.41 -999 ? C5 MPD B 129 >ASP.B 18 47.52 57.03 -21.88 47.95 55.24 -22.83 47.74 56.14 -22.35 2 0 17.04 -999 ? C5 MPD B 129 >PHE^B 19 41.63 57.60 -21.34 41.36 60.22 -22.15 41.49 58.91 -21.75 3 0 17.70 -999 ? C5 MPD B 129 >TYR^B 20 43.93 54.14 -15.67 44.22 56.20 -13.88 44.07 55.17 -14.77 3 0 12.31 -999 ? C5 MPD B 129 >LEU^B 21 38.94 50.74 -15.87 36.80 50.42 -15.62 37.87 50.58 -15.74 3 0 7.52 -999 ? C1 MPD B 129 >ALA^B 22 39.99 53.06 -11.81 40.34 54.49 -11.51 40.17 53.78 -11.66 2 0 10.38 -999 ? C1 MPD B 130 >PHE^B 23 38.00 49.03 -10.06 37.00 47.75 -12.32 37.50 48.39 -11.19 3 0 4.55 -999 ? C1 MPD B 130 >LYS^B 24 38.75 52.04 -5.10 41.65 55.84 -1.23 40.20 53.94 -3.16 2 0 12.21 -999 ? CM MPD B 130 >ALA^B 25 37.65 49.39 -2.63 38.17 48.01 -2.80 37.91 48.70 -2.72 2 0 4.37 -999 ? C3 MPD B 130 >VAL^B 26 36.84 50.66 0.83 36.74 52.85 1.17 36.79 51.75 1.00 3 0 9.43 -999 ? CM MPD B 130 >GLY^B 27 35.94 48.78 3.99 36.15 48.39 3.35 36.05 48.58 3.67 1 0 10.03 -999 ? C5 MPD B 130 >LYS^B 28 34.13 45.47 4.23 34.89 40.07 5.40 34.51 42.77 4.81 2 0 6.87 -999 ? CL CL A 127 >LEU^B 29 33.35 44.71 -0.45 34.55 46.30 -1.35 33.95 45.50 -0.90 3 0 6.26 -999 ? CM MPD B 130 >THR~B 30 29.06 43.53 0.56 27.94 45.01 1.67 28.50 44.27 1.11 2 0 4.69 -999 ? CL CL B 127 >HIS~B 31 24.80 40.78 -2.90 23.59 40.38 -4.57 24.20 40.58 -3.73 3 0 -6.08 -999 ? CL CL B 127s >GLU~B 32 22.87 45.30 -0.66 23.31 43.37 0.28 23.09 44.34 -0.19 2 0 4.80 -999 ? CL CL B 127 >ASP~B 33 29.48 47.08 -2.31 29.27 48.02 -0.45 29.37 47.55 -1.38 2 0 8.24 -999 ? CL CL B 127 >TYR~B 34 30.61 43.09 -5.63 33.33 43.08 -5.15 31.97 43.08 -5.39 3 0 -4.60 -999 ? O2 MPD B 130s >GLU~B 35 23.68 43.54 -6.24 21.89 43.43 -5.05 22.78 43.48 -5.65 2 0 8.91 -999 ? CL CL B 127 >MET?B 37 29.06 48.74 -9.03 32.13 46.86 -10.20 30.60 47.80 -9.62 2 0 5.01 -999 ? CM MPD B 129 >THR~B 38 28.30 46.10 -11.74 28.04 43.96 -11.63 28.17 45.03 -11.69 2 0 7.82 -999 ? CM MPD B 129 >PRO~B 39 24.64 48.46 -12.16 26.27 47.73 -13.54 25.45 48.10 -12.85 3 0 11.46 -999 ? C1 MPD B 129 >LEU~B 40 29.15 51.66 -12.80 28.02 53.23 -11.77 28.58 52.44 -12.28 3 0 11.52 -999 ? CM MPD B 130 >LEU~B 41 31.76 47.17 -14.09 33.50 45.88 -14.39 32.63 46.53 -14.24 3 0 -4.50 -999 ? C1 MPD B 129s >GLU~B 42 28.76 44.87 -17.27 27.34 43.62 -16.45 28.05 44.24 -16.86 2 0 9.20 -999 ? C1 MPD B 129 >SER~B 43 28.71 50.56 -19.19 28.65 52.47 -17.64 28.68 51.51 -18.41 2 0 12.23 -999 ? C1 MPD B 129 >ALA~B 44 32.46 51.33 -18.87 33.25 51.30 -17.57 32.86 51.32 -18.22 2 0 9.12 -999 ? C1 MPD B 129 >LEU~B 45 33.31 46.71 -20.17 34.75 45.71 -18.86 34.03 46.21 -19.52 3 0 6.92 -999 ? C1 MPD B 129 >ALA~B 46 30.86 48.83 -23.52 29.33 49.01 -23.33 30.10 48.92 -23.42 2 0 13.10 -999 ? C1 MPD B 129 >GLY~B 47 32.45 52.30 -23.87 32.89 51.64 -23.74 32.67 51.97 -23.80 1 0 14.03 -999 ? C1 MPD B 129 >VAL^B 54 44.15 48.29 -18.22 45.79 49.43 -19.15 44.97 48.86 -18.68 3 0 9.03 -999 ? C5 MPD B 129 >ALA^B 55 43.00 48.97 -14.65 41.90 48.02 -14.24 42.45 48.50 -14.45 2 0 4.87 -999 ? C5 MPD B 129 >LEU^B 56 44.49 51.85 -11.33 45.10 53.19 -9.73 44.79 52.52 -10.53 3 0 10.28 -999 ? C5 MPD B 129 >ILE^B 57 42.33 47.51 -7.96 41.38 46.39 -8.05 41.85 46.95 -8.00 3 0 4.44 -999 ? C1 MPD B 130 >ASP^B 58 43.08 52.42 -4.71 44.01 53.28 -2.97 43.54 52.85 -3.84 2 0 10.32 -999 ? C1 MPD B 131 >ILE^B 59 43.46 47.09 -2.01 44.07 45.97 -2.68 43.76 46.53 -2.35 3 0 4.21 -999 ? C1 MPD B 131 >THR^B 60 44.76 50.87 0.67 45.48 52.69 -0.25 45.12 51.78 0.21 2 0 10.82 -999 ? C1 MPD B 131 >GLU^B 61 41.53 53.72 2.83 40.51 55.56 2.66 41.02 54.64 2.74 2 0 13.66 -999 ? C5 MPD B 130 >LEU^B 62 40.53 46.89 0.70 39.51 45.17 -0.16 40.02 46.03 0.27 3 0 4.87 -999 ? C5 MPD B 130 >ASP^B 63 38.11 45.86 5.96 38.26 47.78 6.86 38.18 46.82 6.41 2 0 11.12 -999 ? C5 MPD B 131 >GLY^B 64 37.86 42.56 3.07 37.32 43.22 3.00 37.59 42.89 3.04 1 0 6.81 -999 ? O4 MPD B 131 >LEU^B 65 34.99 40.53 -0.05 36.30 41.21 -1.64 35.64 40.87 -0.84 3 0 5.57 -999 ? C5 MPD B 130 >SER~B 66 31.70 39.40 2.70 29.74 40.01 1.34 30.72 39.71 2.02 2 0 -2.98 -999 ? CL CL B 127s >LEU~B 67 30.47 34.73 2.49 30.68 32.65 2.27 30.58 33.69 2.38 3 0 6.69 -999 ? CL CL A 127 >HIS~B 68 26.10 37.34 -1.47 24.47 37.28 -2.78 25.28 37.31 -2.13 3 0 5.23 -999 ? CL CL B 127 >ALA~B 69 30.67 39.58 -2.17 31.16 40.76 -1.36 30.92 40.17 -1.76 2 0 5.35 -999 ? CL CL B 127 >ALA~B 70 33.67 37.25 -2.68 34.33 36.33 -1.67 34.00 36.79 -2.18 2 0 8.07 -999 ? CM MPD B 132 >TRP~B 71 31.60 32.67 -3.40 28.57 31.38 -1.31 30.09 32.02 -2.36 3 0 -9.93 -999 ? CL CL B 127s >ASP~B 72 29.48 39.50 -6.29 27.52 39.23 -5.51 28.50 39.36 -5.90 2 0 7.40 -999 ? CL CL B 127 >ASP~B 73 34.72 39.51 -6.11 36.40 40.72 -6.70 35.56 40.11 -6.41 2 0 -3.12 -999 ? O4 MPD B 130s >LEU~B 74 34.85 34.52 -7.78 36.13 32.86 -8.35 35.49 33.69 -8.06 3 0 5.09 -999 ? CM MPD B 132 >LYS~B 75 31.81 35.84 -10.89 25.72 35.14 -12.01 28.76 35.49 -11.45 2 0 12.67 -999 ? O2 MPD B 129 >LEU~B 76 33.03 40.54 -11.52 31.45 41.94 -11.33 32.24 41.24 -11.43 3 0 -4.29 -999 ? CM MPD B 129s >GLY~B 77 36.63 38.03 -12.72 35.93 37.68 -12.98 36.28 37.86 -12.85 1 0 3.54 -999 ? C1 MPD B 132s >LEU~B 78 34.60 33.74 -14.03 35.30 31.88 -13.03 34.95 32.81 -13.53 3 0 8.01 -999 ? C1 MPD B 132 >LYS~B 79 33.30 37.08 -16.88 27.72 40.06 -17.48 30.51 38.57 -17.18 2 0 9.94 -999 ? C1 MPD B 129 >HIS~B 80 33.55 41.62 -16.95 31.58 42.07 -17.50 32.56 41.85 -17.23 3 0 5.48 -999 ? C1 MPD B 129 >GLY~B 81 39.09 39.53 -16.17 38.82 39.37 -16.91 38.96 39.45 -16.54 1 0 -3.42 -999 ? O4 MPD B 129s >LYS~B 82 40.38 38.28 -19.49 43.65 34.58 -22.03 42.02 36.43 -20.76 2 0 9.61 -999 ? NA NA B 126 >GLU~B 83 37.12 41.57 -21.56 35.19 42.39 -21.35 36.16 41.98 -21.46 2 0 8.11 -999 ? C1 MPD B 129 >PHE~B 84 40.57 44.27 -16.80 38.13 45.57 -16.36 39.35 44.92 -16.58 3 0 -3.96 -999 ? C5 MPD B 129s >ARG^B 86 50.80 46.09 -18.24 50.21 47.45 -20.95 50.50 46.77 -19.59 2 0 12.53 -999 ? NA NA B 126 >VAL^B 87 46.19 45.55 -13.35 44.27 44.65 -12.74 45.23 45.10 -13.05 3 0 5.10 -999 ? C5 MPD B 129 >ALA^B 88 48.12 47.77 -10.91 48.58 49.13 -11.20 48.35 48.45 -11.06 2 0 10.08 -999 ? C5 MPD B 129 >ILE^B 89 47.22 45.76 -6.66 45.82 45.30 -6.48 46.52 45.53 -6.57 3 0 4.57 -999 ? CM MPD B 131 >ILE^B 90 47.27 51.58 -5.52 47.65 52.88 -6.06 47.46 52.23 -5.79 3 0 10.15 -999 ? C1 MPD B 131 >GLY.B 91 48.17 49.08 -1.47 48.88 49.47 -1.72 48.52 49.28 -1.60 1 0 8.30 -999 ? C5 MPD B 131 >GLY~B 93 52.70 46.30 2.95 52.52 46.25 2.18 52.61 46.28 2.56 1 0 10.31 -999 ? C5 MPD B 131 >GLU~B 94 56.40 43.36 2.25 58.21 42.78 3.07 57.30 43.07 2.66 2 0 14.65 -999 ? C5 MPD B 131 >LEU~B 95 50.18 41.13 4.33 49.78 39.46 5.65 49.98 40.30 4.99 3 0 8.32 -999 ? C5 MPD B 131 >GLN~B 96 47.16 44.67 1.26 46.25 46.62 1.13 46.70 45.65 1.20 2 0 5.46 -999 ? C5 MPD B 131 >GLU~B 97 54.20 42.54 -2.94 56.15 43.24 -2.65 55.18 42.89 -2.79 2 0 11.94 -999 ? C3 MPD B 131 >TRP~B 98 52.56 35.67 -0.55 49.02 34.51 0.67 50.79 35.09 0.06 3 0 6.97 -999 ? O2 MPD B 128 >ALA~B 99 48.01 38.65 -2.06 46.96 39.39 -1.24 47.48 39.02 -1.65 2 0 3.91 -999 ? C5 MPD B 131 >THR~B 100 48.66 40.48 -5.34 48.98 42.57 -5.83 48.82 41.53 -5.58 2 0 4.46 -999 ? CM MPD B 131 >ARG~B 101 55.13 38.61 -5.46 55.20 37.52 -2.53 55.16 38.06 -4.00 2 0 8.83 -999 ? C5 MPD B 128 >VAL~B 102 48.88 35.13 -5.58 48.15 34.08 -3.79 48.51 34.60 -4.69 3 0 4.14 -999 ? C1 MPD B 128 >ALA~B 103 46.15 36.83 -7.66 45.58 38.21 -7.39 45.86 37.52 -7.53 2 0 3.82 -999 ? CM MPD B 131 >ASN~B 104 50.06 37.92 -10.40 50.87 38.29 -12.31 50.47 38.10 -11.36 2 0 -3.40 -999 ? NA NA B 126s >TRP~B 105 51.06 30.75 -10.12 48.07 28.24 -9.56 49.57 29.50 -9.84 3 0 4.13 -999 ? C3 MPD B 128 >PHE~B 106 44.42 32.23 -8.80 44.38 30.26 -6.83 44.40 31.25 -7.82 3 0 5.27 -999 ? CM MPD B 128 >THR~B 107 44.77 35.43 -13.72 44.71 37.05 -12.32 44.74 36.24 -13.02 2 0 -3.72 -999 ? NA NA B 126s >PRO.B 108 43.10 36.15 -17.62 45.16 35.80 -16.76 44.13 35.97 -17.19 3 0 5.26 -999 ? NA NA B 126 >GLY.B 109 46.24 39.69 -17.11 46.49 39.07 -16.57 46.37 39.38 -16.84 1 0 -4.36 -999 ? NA NA B 126s >GLU^B 110 51.72 40.40 -16.56 52.50 38.98 -15.12 52.11 39.69 -15.84 2 0 4.90 -999 ? NA NA B 126 >PHE^B 111 46.39 41.23 -11.15 43.65 41.00 -11.65 45.02 41.11 -11.40 3 0 -4.92 -999 ? C5 MPD B 132s >LYS^B 112 51.48 44.10 -10.12 56.82 44.98 -10.56 54.15 44.54 -10.34 2 0 12.14 -999 ? NA NA B 126 >PHE^B 113 51.76 45.58 -4.17 51.37 46.85 -1.72 51.56 46.22 -2.95 3 0 8.56 -999 ? C3 MPD B 131 >PHE^B 114 52.91 49.73 -8.58 53.99 48.75 -10.95 53.45 49.24 -9.76 3 0 12.44 -999 ? CM MPD B 131 >GLU.B 115 53.66 50.31 -1.27 54.65 50.29 0.60 54.16 50.30 -0.34 2 0 13.55 -999 ? C5 MPD B 131 >ASP~B 116 54.05 55.53 -5.35 54.06 57.64 -5.85 54.05 56.58 -5.60 2 0 18.23 -999 ? C1 MPD B 131 >LYS~B 117 50.04 55.70 -7.91 44.90 57.13 -10.27 47.47 56.41 -9.09 2 0 14.19 -999 ? C1 MPD B 130 >ASP~B 119 55.66 53.91 -8.98 57.07 55.23 -8.07 56.36 54.57 -8.53 2 0 18.69 -999 ? CM MPD B 131 >ALA~B 120 51.92 52.36 -10.97 50.71 52.25 -10.06 51.32 52.31 -10.52 2 0 13.03 -999 ? C1 MPD B 131 >LEU~B 121 50.12 55.96 -13.70 48.02 56.34 -13.13 49.07 56.15 -13.41 3 0 15.30 -999 ? C5 MPD B 129 >ASP~B 122 55.52 54.79 -14.75 55.92 56.82 -14.75 55.72 55.81 -14.75 2 0 20.51 -999 ? C5 MPD B 129 >TRP~B 123 54.93 47.42 -15.19 51.38 46.06 -14.33 53.16 46.74 -14.76 3 0 10.77 -999 ? NA NA B 126 >LEU~B 124 49.13 51.08 -15.39 47.18 50.22 -15.01 48.15 50.65 -15.20 3 0 10.75 -999 ? C5 MPD B 129 >CYH~B 125 50.17 52.40 -19.56 48.10 53.88 -18.27 49.13 53.14 -18.92 2 0 13.92 -999 ? C5 MPD B 129