REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 04-JUN-08 3DCX COMPND PROTEIN OF UNKNOWN FUNCTION (DUF1696) WITH PLECKSTR COMPND 3 HOMOLOGY DOMAINS; COMPND 4 CHAIN: A, B, C, D, E; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA LOIHICA PV-4; SOURCE 3 ORGANISM_TAXID: 323850; SOURCE 4 GENE: YP_001092950.1, SHEW_0819; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 27 8 HET MSE A 43 8 HET MSE A 87 8 HET MSE B 27 8 HET MSE B 43 8 HET MSE B 87 8 HET MSE C 27 8 HET MSE C 43 8 HET MSE C 87 8 HET MSE D 27 8 HET MSE D 43 8 HET MSE D 87 13 HET MSE E 27 8 HET MSE E 43 8 HET MSE E 87 5 HET CL B 125 1 HET MPD A 1 8 HET MPD A 5 8 HET MPD C 2 8 HET MPD D 3 8 HET MPD D 4 8 HET MPD D 7 8 HET MPD E 6 8 SITE 1 AC1 3 GLN B 98 HOH B 196 HIS C 76 SITE 1 AC2 4 THR A 81 GLN A 116 ILE E 26 TYR E 66 SITE 1 AC3 4 ALA C 11 LYS C 104 GLU C 105 THR C 110 SITE 1 AC4 9 GLY A 97 HOH A 163 HOH A 174 GLN B 98 SITE 1 AC5 4 ILE C 26 TYR C 66 THR D 81 GLN D 116 SITE 1 AC6 6 ALA A 11 TYR A 37 GLU A 105 LEU A 106 SITE 1 AC7 3 TYR D 66 THR E 81 GLN E 116 SITE 1 AC8 4 GLN D 98 ASP D 100 PRO D 101 TRP E 94 >GLY.A 0 66.43 -29.03 10.81 66.35 -28.24 11.09 66.39 -28.64 10.95 1 0 10.66 -999 ? C4 MPD A 5 >GLY.A 9 64.46 -29.38 14.06 64.08 -29.40 13.28 64.27 -29.39 13.67 1 0 9.37 -999 ? C5 MPD A 5 >ASN.A 10 59.96 -30.78 14.93 60.52 -32.49 13.75 60.24 -31.64 14.34 2 0 10.61 -999 ? C5 MPD A 5 >ALA.A 11 58.20 -26.66 15.40 57.86 -25.49 14.46 58.03 -26.07 14.93 2 0 -3.60 -999 ? C5 MPD A 5s >ALA^A 12 55.30 -27.49 17.74 55.60 -27.96 19.14 55.45 -27.73 18.44 2 0 8.60 -999 ? C5 MPD A 5 >GLU^A 13 49.86 -25.14 16.07 48.28 -25.88 14.82 49.07 -25.51 15.44 2 0 10.67 -999 ? C1 MPD A 5 >VAL.A 14 50.89 -23.89 20.67 52.20 -22.53 21.78 51.54 -23.21 21.23 3 0 10.42 -999 ? C5 MPD A 5 >ASN~A 15 46.99 -24.71 23.42 44.92 -24.54 23.83 45.96 -24.62 23.63 2 0 16.98 -999 ? C1 MPD A 5 >LEU~A 16 45.33 -20.15 20.08 46.51 -19.69 18.30 45.92 -19.92 19.19 3 0 12.77 -999 ? C1 MPD A 5 >ASP~A 17 42.38 -21.67 24.59 41.07 -22.03 23.00 41.73 -21.85 23.80 2 0 19.01 -999 ? C1 MPD A 5 >GLU~A 18 46.06 -23.38 27.75 47.08 -25.27 27.72 46.57 -24.32 27.74 2 0 18.47 -999 ? C5 MPD A 5 >LEU~A 19 49.00 -18.73 23.65 50.97 -18.01 23.02 49.98 -18.37 23.33 3 0 12.78 -999 ? C1 MPD A 5 >ALA~A 20 45.73 -15.92 24.89 44.38 -16.15 24.20 45.05 -16.03 24.55 2 0 17.44 -999 ? C1 MPD A 5 >GLU~A 22 49.49 -18.26 29.87 50.76 -19.89 29.63 50.13 -19.07 29.75 2 0 17.79 -999 ? O4 MPD A 5 >LEU~A 23 49.94 -13.31 25.36 51.83 -14.09 24.69 50.88 -13.70 25.02 3 0 15.07 -999 ? C1 MPD A 5 >GLY~A 24 46.35 -11.25 27.43 47.08 -11.06 27.65 46.72 -11.15 27.54 1 0 20.11 -999 ? C1 MPD A 5 >PRO~A 25 48.17 -10.38 31.28 47.70 -9.25 29.42 47.93 -9.82 30.35 3 0 22.25 -999 ? C1 MPD A 5 >ILE~A 26 51.79 -7.77 26.92 52.12 -8.60 26.67 51.96 -8.19 26.79 3 0 19.02 -999 ? C1 MPD A 5 >MET?A 27 47.82 -7.78 24.09 46.67 -11.86 23.48 47.25 -9.82 23.79 2 0 16.94 -999 ? C1 MPD A 5 >GLY~A 28 45.77 -4.97 22.58 45.52 -5.74 22.84 45.64 -5.35 22.71 1 0 21.15 -999 ? C1 MPD A 5 >ASP~A 29 41.29 -3.41 23.80 41.92 -2.30 25.51 41.60 -2.86 24.66 2 0 26.48 -999 ? C1 MPD A 5 >ASN~A 30 40.41 -4.76 19.08 39.12 -3.29 20.02 39.77 -4.03 19.55 2 0 25.47 -999 ? C1 MPD A 5 >GLU~A 31 46.36 -8.68 19.15 48.28 -8.06 19.73 47.32 -8.37 19.44 2 0 16.31 -999 ? C1 MPD A 5 >GLN~A 32 40.89 -11.66 18.35 39.22 -12.36 17.27 40.05 -12.01 17.81 2 0 19.81 -999 ? C1 MPD A 5 >LEU^A 33 46.20 -15.68 19.33 47.54 -15.05 20.89 46.87 -15.36 20.11 3 0 13.31 -999 ? C1 MPD A 5 >ALA^A 34 45.84 -16.49 14.79 46.12 -15.68 13.47 45.98 -16.08 14.13 2 0 11.66 -999 ? C1 MPD A 5 >LEU^A 35 49.08 -18.98 13.54 49.41 -20.69 12.31 49.24 -19.84 12.92 3 0 7.69 -999 ? C1 MPD A 5 >ALA^A 36 51.60 -19.83 17.21 51.33 -19.38 18.65 51.46 -19.61 17.93 2 0 8.18 -999 ? C1 MPD A 5 >TYR^A 37 54.31 -22.56 14.59 52.47 -23.16 12.54 53.39 -22.86 13.56 3 0 -4.64 -999 ? C1 MPD A 5s >ARG^A 38 57.76 -24.58 23.12 54.90 -24.88 24.17 56.33 -24.73 23.65 2 0 11.49 -999 ? C5 MPD A 5 >VAL^A 39 60.79 -24.08 18.84 61.78 -23.88 16.89 61.29 -23.98 17.86 3 0 4.64 -999 ? O4 MPD A 5 >ILE~A 40 63.82 -25.39 22.02 65.10 -25.89 21.89 64.46 -25.64 21.96 3 0 9.69 -999 ? O4 MPD A 5 >ARG~A 41 64.52 -22.44 27.22 67.32 -21.21 27.52 65.92 -21.82 27.37 2 0 14.62 -999 ? O4 MPD A 5 >ASP^A 42 62.32 -19.41 20.81 64.21 -19.02 21.70 63.27 -19.21 21.25 2 0 8.20 -999 ? O4 MPD A 5 >MET?A 43 57.90 -18.80 20.27 54.58 -19.26 22.79 56.24 -19.03 21.53 2 0 10.07 -999 ? O4 MPD A 5 >PHE^A 44 57.48 -16.88 14.70 57.87 -15.10 12.59 57.67 -15.99 13.64 3 0 3.82 -999 ? CM MPD A 5 >VAL^A 45 53.22 -15.79 17.52 52.42 -15.68 19.53 52.82 -15.73 18.53 3 0 8.28 -999 ? C1 MPD A 5 >PHE^A 46 51.73 -15.73 12.74 53.91 -16.66 11.25 52.82 -16.19 11.99 3 0 5.64 -999 ? C1 MPD A 5 >THR^A 47 48.25 -12.15 15.98 49.07 -10.71 17.32 48.66 -11.43 16.65 2 0 13.00 -999 ? C1 MPD A 5 >ASN~A 48 44.31 -10.09 13.89 43.57 -9.07 15.57 43.94 -9.58 14.73 2 0 17.48 -999 ? C1 MPD A 5 >LYS~A 49 48.05 -7.04 14.36 43.31 -4.51 14.76 45.68 -5.78 14.56 2 0 20.72 -999 ? C1 MPD A 5 >ARG^A 50 52.23 -7.39 18.53 51.48 -6.74 21.47 51.85 -7.06 20.00 2 0 16.78 -999 ? C1 MPD A 5 >LEU^A 51 55.28 -11.37 14.19 55.15 -12.03 12.13 55.22 -11.70 13.16 3 0 7.84 -999 ? CM MPD A 5 >ILE^A 52 54.46 -11.60 19.87 53.72 -11.08 21.02 54.09 -11.34 20.45 3 0 11.93 -999 ? C1 MPD A 5 >LEU^A 53 59.91 -12.69 17.76 59.56 -12.64 15.61 59.74 -12.66 16.68 3 0 8.19 -999 ? C3 MPD A 5 >ILE^A 54 58.44 -15.23 22.98 57.42 -15.26 24.02 57.93 -15.25 23.50 3 0 10.68 -999 ? O4 MPD A 5 >ASP^A 55 64.29 -14.63 21.78 66.30 -15.39 22.03 65.29 -15.01 21.91 2 0 10.86 -999 ? O4 MPD A 5 >LYS^A 56 64.64 -16.81 25.84 59.87 -18.93 29.18 62.26 -17.87 27.51 2 0 14.63 -999 ? O4 MPD A 5 >GLN^A 57 69.02 -15.47 24.69 69.97 -13.67 24.07 69.50 -14.57 24.38 2 0 15.19 -999 ? O4 MPD A 5 >GLY~A 58 70.56 -18.34 29.41 70.06 -18.86 28.92 70.31 -18.60 29.17 1 0 18.09 -999 ? O4 MPD A 5 >VAL~A 59 70.58 -21.78 31.01 72.10 -23.01 32.02 71.34 -22.39 31.52 3 0 20.18 -999 ? O4 MPD A 5 >THR~A 60 67.41 -21.02 33.01 68.12 -20.10 34.87 67.77 -20.56 33.94 2 0 21.65 -999 ? O4 MPD A 5 >GLY~A 61 65.78 -19.10 30.21 65.89 -18.79 30.95 65.84 -18.94 30.58 1 0 16.54 -999 ? O4 MPD A 5 >LYS~A 62 65.13 -16.02 32.37 62.42 -15.38 37.43 63.77 -15.70 34.90 2 0 23.48 -999 ? O4 MPD A 5 >LYS^A 63 66.58 -13.49 29.89 71.90 -11.69 31.94 69.24 -12.59 30.92 2 0 22.66 -999 ? O4 MPD A 5 >VAL^A 64 63.40 -13.00 27.82 61.63 -14.17 28.42 62.51 -13.59 28.12 3 0 15.38 -999 ? O4 MPD A 5 >SER^A 65 62.54 -10.64 25.00 64.07 -11.19 23.24 63.31 -10.91 24.12 2 0 13.36 -999 ? O4 MPD A 5 >TYR^A 66 57.43 -10.75 25.18 56.40 -12.68 26.92 56.92 -11.71 26.05 3 0 14.92 -999 ? O4 MPD A 5 >HIS^A 67 61.30 -7.84 18.07 61.86 -6.67 16.43 61.58 -7.26 17.25 3 0 13.51 -999 ? CM MPD A 5 >SER^A 68 56.56 -7.04 18.38 55.15 -6.67 20.32 55.86 -6.85 19.35 2 0 15.43 -999 ? C1 MPD A 5 >VAL^A 69 56.58 -6.72 14.60 58.20 -7.48 13.42 57.39 -7.10 14.01 3 0 11.98 -999 ? CM MPD A 5 >PRO^A 70 54.01 -3.19 14.74 54.03 -5.19 13.69 54.02 -4.19 14.22 3 0 15.37 -999 ? CM MPD A 5 >TYR~A 71 50.98 -8.33 10.18 50.54 -10.82 11.44 50.76 -9.57 10.81 3 0 11.65 -999 ? CM MPD A 5 >LYS~A 72 52.64 -2.77 8.60 52.02 0.38 13.02 52.33 -1.19 10.81 2 0 15.97 -999 ? O2 MPD D 3 >ALA~A 73 56.42 -2.76 9.35 56.99 -2.93 10.75 56.71 -2.84 10.05 2 0 11.72 -999 ? CM MPD D 3 >ILE^A 74 56.30 -7.11 7.13 56.20 -8.49 7.48 56.25 -7.80 7.31 3 0 11.59 -999 ? CM MPD A 5 >THR^A 75 57.92 -3.90 3.86 59.67 -2.81 4.45 58.79 -3.36 4.16 2 0 8.97 -999 ? CM MPD D 3 >HIS^A 76 60.72 -6.32 0.69 62.79 -5.95 0.74 61.76 -6.13 0.72 3 0 11.48 -999 ? CM MPD D 3 >PHE^A 77 56.56 -11.26 2.78 53.96 -11.40 1.78 55.26 -11.33 2.28 3 0 10.75 -999 ? C5 MPD A 1 >GLU^A 78 62.04 -14.55 -1.10 64.11 -14.44 -1.41 63.07 -14.50 -1.26 2 0 10.26 -999 ? C5 MPD A 1 >VAL^A 79 59.78 -17.66 0.79 58.11 -18.78 1.66 58.95 -18.22 1.23 3 0 4.52 -999 ? C5 MPD A 1 >GLU^A 80 64.88 -20.00 -1.51 66.86 -19.53 -0.84 65.87 -19.77 -1.17 2 0 10.36 -999 ? C5 MPD A 1 >THR~A 81 61.48 -23.61 -1.03 60.45 -23.73 -2.94 60.97 -23.67 -1.99 2 0 -4.83 -999 ? C5 MPD A 1s >ALA~A 82 63.77 -26.37 0.32 63.42 -27.39 1.42 63.59 -26.88 0.87 2 0 9.26 -999 ? C5 MPD A 1 >GLY~A 83 65.96 -28.11 -2.26 65.63 -28.46 -1.60 65.80 -28.29 -1.93 1 0 11.48 -999 ? C5 MPD A 1 >THR~A 84 65.76 -31.50 -0.49 67.91 -31.68 -0.09 66.84 -31.59 -0.29 2 0 15.19 -999 ? C5 MPD A 1 >PHE~A 85 62.41 -35.19 3.33 61.01 -35.93 5.63 61.71 -35.56 4.48 3 0 15.55 -999 ? O4 MPD A 1 >ASP~A 86 67.85 -33.36 4.36 67.84 -35.44 3.78 67.84 -34.40 4.07 2 0 18.46 -999 ? C5 MPD A 1 >MET?A 87 66.18 -28.99 4.27 69.44 -27.80 4.37 67.81 -28.40 4.32 2 0 14.61 -999 ? O2 MPD A 5 >ASP~A 88 63.25 -26.15 6.70 63.17 -27.80 8.00 63.21 -26.97 7.35 2 0 8.82 -999 ? O2 MPD A 5 >ALA^A 89 61.84 -23.67 3.31 60.37 -23.52 2.87 61.11 -23.60 3.09 2 0 5.66 -999 ? C5 MPD A 1 >GLU^A 90 65.35 -19.27 4.94 67.28 -18.95 4.19 66.31 -19.11 4.56 2 0 11.44 -999 ? CM MPD A 5 >LEU^A 91 59.89 -17.16 6.25 58.13 -15.87 6.50 59.01 -16.51 6.38 3 0 5.14 -999 ? CM MPD A 5 >LYS^A 92 62.78 -13.74 4.94 67.74 -14.53 1.10 65.26 -14.14 3.02 2 0 13.22 -999 ? C5 MPD A 1 >LEU^A 93 60.18 -10.88 7.77 58.36 -12.02 8.20 59.27 -11.45 7.98 3 0 7.89 -999 ? CM MPD A 5 >TRP^A 94 64.93 -6.76 3.74 64.10 -9.96 1.66 64.51 -8.36 2.70 3 0 11.64 -999 ? CM MPD D 3 >ILE^A 95 61.69 -5.29 10.04 61.41 -5.80 11.31 61.55 -5.54 10.67 3 0 10.20 -999 ? CM MPD D 3 >SER~A 96 61.31 -1.14 7.96 60.40 1.04 7.95 60.86 -0.05 7.96 2 0 6.48 -999 ? CM MPD D 3 >GLY~A 97 64.62 0.51 8.93 64.61 -0.28 8.76 64.61 0.12 8.84 1 0 -3.52 -999 ? CM MPD D 3s >GLN~A 98 66.70 -4.99 10.75 65.63 -6.59 11.67 66.16 -5.79 11.21 2 0 10.28 -999 ? CM MPD D 3 >LYS~A 99 68.83 -3.51 6.55 72.49 -4.64 3.20 70.66 -4.08 4.88 2 0 9.28 -999 ? C1 MPD D 3 >ASP~A 100 70.22 -7.93 7.71 72.12 -7.31 7.03 71.17 -7.62 7.37 2 0 10.68 -999 ? C1 MPD D 3 >PRO~A 101 66.97 -10.65 5.15 66.61 -9.15 6.75 66.79 -9.90 5.95 3 0 12.29 -999 ? CM MPD D 3 >LEU^A 102 63.63 -11.24 10.73 63.09 -12.12 12.62 63.36 -11.68 11.67 3 0 8.80 -999 ? CM MPD A 5 >VAL^A 103 65.37 -15.10 8.40 66.86 -15.42 6.86 66.11 -15.26 7.63 3 0 9.36 -999 ? CM MPD A 5 >LYS^A 104 63.33 -18.01 9.81 62.48 -17.46 15.33 62.90 -17.73 12.57 2 0 3.97 -999 ? O4 MPD A 5 >GLU^A 105 65.45 -23.10 8.73 66.64 -24.56 9.71 66.05 -23.83 9.22 2 0 -8.53 -999 ? C4 MPD A 5s >LEU^A 106 59.07 -22.65 6.86 58.15 -20.65 6.51 58.61 -21.65 6.69 3 0 -4.40 -999 ? O2 MPD A 5s >LYS~A 107 60.50 -26.11 10.18 64.81 -24.97 12.75 62.65 -25.54 11.47 2 0 6.37 -999 ? C4 MPD A 5 >LYS~A 108 58.74 -29.43 9.70 62.54 -31.10 6.55 60.64 -30.27 8.12 2 0 11.75 -999 ? O2 MPD A 5 >GLY~A 109 55.52 -29.18 11.65 55.67 -28.65 11.06 55.60 -28.92 11.36 1 0 8.03 -999 ? C5 MPD A 5 >THR~A 110 54.71 -25.63 10.44 56.56 -24.42 10.27 55.64 -25.03 10.35 2 0 -3.82 -999 ? O2 MPD A 5s >ASP~A 111 50.41 -24.39 8.52 48.97 -24.53 6.96 49.69 -24.46 7.74 2 0 9.54 -999 ? O4 MPD A 1 >VAL~A 112 54.10 -23.37 5.46 55.92 -23.96 4.45 55.01 -23.66 4.95 3 0 5.58 -999 ? O4 MPD A 1 >VAL~A 113 51.20 -22.28 3.21 50.10 -23.12 1.50 50.65 -22.70 2.36 3 0 4.88 -999 ? O4 MPD A 1 >GLY~A 114 49.10 -21.07 6.21 49.88 -20.87 6.04 49.49 -20.97 6.12 1 0 8.84 -999 ? O4 MPD A 1 >ILE~A 115 53.42 -19.56 7.80 54.62 -19.69 8.56 54.02 -19.62 8.18 3 0 4.97 -999 ? CM MPD A 5 >GLN~A 116 54.12 -18.63 2.90 54.52 -19.75 1.17 54.32 -19.19 2.04 2 0 -3.32 -999 ? C4 MPD A 1s >LYS~A 117 48.50 -16.88 3.86 43.14 -17.43 2.82 45.82 -17.15 3.34 2 0 12.16 -999 ? O2 MPD A 1 >THR~A 118 48.39 -15.25 7.31 48.37 -16.07 9.30 48.38 -15.66 8.31 2 0 10.01 -999 ? C1 MPD A 5 >ILE~A 119 52.65 -13.13 6.05 53.96 -13.24 6.28 53.31 -13.19 6.17 3 0 8.68 -999 ? CM MPD A 5 >ALA~A 120 49.33 -11.98 3.22 49.05 -12.95 2.06 49.19 -12.47 2.64 2 0 11.26 -999 ? O2 MPD A 1 >ASN~A 121 45.23 -12.70 5.91 44.13 -14.09 4.73 44.68 -13.40 5.32 2 0 14.11 -999 ? O2 MPD A 1 >PHE~A 122 46.71 -10.69 9.66 44.81 -12.38 10.81 45.76 -11.53 10.23 3 0 14.23 -999 ? C1 MPD A 5 >SER~A 123 50.23 -7.47 5.89 52.06 -8.78 4.87 51.15 -8.12 5.38 2 0 13.05 -999 ? CM MPD A 5 >LEU~A 124 48.77 -7.80 1.35 50.35 -8.92 0.41 49.56 -8.36 0.88 3 0 14.37 -999 ? C1 MPD A 1 >ALA~B 12 45.11 5.29 37.21 44.19 6.45 36.71 44.65 5.87 36.96 2 0 28.38 -999 ? CL CL B 125 >GLU~B 13 50.10 4.70 37.13 52.12 4.08 37.20 51.11 4.39 37.16 2 0 23.39 -999 ? CL CL B 125 >VAL~B 14 48.09 10.02 38.19 49.50 10.27 36.48 48.79 10.14 37.34 3 0 25.34 -999 ? CL CL B 125 >ASN~B 15 45.13 13.62 39.22 43.29 14.67 39.14 44.21 14.15 39.18 2 0 31.17 -999 ? CL CL B 125 >LEU~B 16 44.09 11.93 33.50 45.09 10.13 32.82 44.59 11.03 33.16 3 0 26.05 -999 ? CL CL B 125 >ASP~B 17 41.26 16.29 35.65 39.58 15.14 34.92 40.42 15.72 35.29 2 0 31.83 -999 ? CL CL B 125 >GLU~B 18 45.80 18.16 39.15 47.14 17.70 40.74 46.47 17.93 39.95 2 0 30.35 -999 ? CL CL B 125 >LEU~B 19 48.30 15.01 33.86 50.16 14.22 33.03 49.23 14.62 33.44 3 0 23.16 -999 ? CL CL B 125 >ALA~B 20 45.84 17.74 31.20 44.40 17.31 30.89 45.12 17.53 31.05 2 0 26.48 -999 ? CL CL B 125 >GLN~B 21 43.74 21.36 34.18 42.37 22.21 32.78 43.06 21.79 33.48 2 0 28.42 -999 ? CM MPD C 2 >GLU~B 22 50.04 20.35 35.50 50.76 18.87 36.81 50.40 19.61 36.16 2 0 25.76 -999 ? CL CL B 125 >LEU~B 23 50.41 18.28 29.26 52.00 16.93 29.89 51.21 17.61 29.57 3 0 20.58 -999 ? CL CL B 125 >GLY~B 24 47.68 21.69 27.81 48.45 21.83 27.87 48.06 21.76 27.84 1 0 21.65 -999 ? CM MPD C 2 >PRO~B 25 50.04 25.18 29.02 49.58 24.07 27.13 49.81 24.62 28.07 3 0 19.34 -999 ? CM MPD C 2 >ILE~B 26 53.51 21.67 25.20 54.40 21.28 26.16 53.95 21.47 25.68 3 0 15.96 -999 ? CM MPD C 2 >MET?B 27 49.28 19.91 23.38 47.79 17.44 26.45 48.54 18.67 24.91 2 0 21.95 -999 ? CL CL B 125 >GLY~B 28 47.41 20.15 20.10 47.10 20.09 20.86 47.26 20.12 20.48 1 0 19.58 -999 ? CM MPD C 2 >ASP~B 29 43.47 22.70 18.86 44.51 24.51 18.72 43.99 23.61 18.79 2 0 20.64 -999 ? CM MPD C 2 >ASN~B 30 41.78 18.09 17.81 43.05 17.01 16.47 42.41 17.55 17.14 2 0 24.53 -999 ? CM MPD C 2 >GLU~B 31 47.19 15.49 21.96 49.28 15.85 21.81 48.23 15.67 21.88 2 0 18.90 -999 ? CL CL B 125 >GLN~B 32 41.64 13.41 23.88 39.52 13.17 24.28 40.58 13.29 24.08 2 0 27.83 -999 ? CL CL B 125 >LEU^B 33 45.75 13.15 28.75 47.45 14.41 29.14 46.60 13.78 28.94 3 0 22.74 -999 ? CL CL B 125 >ALA^B 34 44.61 8.99 27.50 44.86 8.06 26.36 44.74 8.52 26.93 2 0 22.76 -999 ? CL CL B 125 >LEU^B 35 47.04 5.92 29.90 45.59 4.41 30.40 46.32 5.17 30.15 3 0 23.15 -999 ? CL CL B 125 >ALA^B 36 50.14 8.19 32.09 50.23 9.63 32.66 50.19 8.91 32.38 2 0 21.09 -999 ? CL CL B 125 >TYR^B 37 51.93 3.93 32.55 49.83 2.44 31.44 50.88 3.19 32.00 3 0 20.82 -999 ? CL CL B 125 >ARG^B 38 54.26 8.80 39.69 53.69 11.83 39.43 53.97 10.32 39.56 2 0 24.11 -999 ? CL CL B 125 >VAL^B 39 58.70 5.41 35.72 59.21 4.73 33.68 58.96 5.07 34.70 3 0 17.50 -999 ? CL CL B 125 >ILE~B 40 61.80 5.89 39.14 62.93 5.15 39.80 62.36 5.52 39.47 3 0 20.82 -999 ? CL CL B 125 >ARG~B 41 63.21 12.80 39.82 66.20 13.37 39.31 64.71 13.08 39.56 2 0 20.63 -999 ? CL CL B 125 >ASP^B 42 61.07 9.29 33.94 63.11 9.90 34.21 62.09 9.59 34.07 2 0 15.38 -999 ? CL CL B 125 >MET?B 43 56.79 9.68 33.15 53.49 12.11 34.45 55.14 10.90 33.80 2 0 20.31 -999 ? CL CL B 125 >PHE^B 44 56.43 5.89 29.41 58.68 4.52 28.49 57.56 5.20 28.95 3 0 13.57 -999 ? CL CL B 125 >VAL^B 45 52.31 10.19 28.91 51.87 12.20 29.59 52.09 11.20 29.25 3 0 17.73 -999 ? CL CL B 125 >PHE^B 46 50.64 6.12 26.47 52.68 4.17 26.47 51.66 5.14 26.47 3 0 16.81 -999 ? CL CL B 125 >THR^B 47 47.76 11.02 24.34 49.05 12.69 23.66 48.41 11.86 24.00 2 0 18.47 -999 ? CL CL B 125 >ASN~B 48 44.06 10.83 21.12 44.01 12.88 20.52 44.04 11.85 20.82 2 0 22.94 -999 ? CL CL B 125 >LYS~B 49 48.45 11.10 19.07 45.71 16.11 16.64 47.08 13.60 17.86 2 0 22.30 -999 ? CL CL B 125 >ARG^B 50 52.99 14.15 21.36 52.83 17.14 22.11 52.91 15.64 21.74 2 0 16.42 -999 ? CL CL B 125 >LEU^B 51 54.55 7.75 23.59 55.46 6.83 25.34 55.00 7.29 24.46 3 0 12.66 -999 ? CL CL B 125 >ILE^B 52 54.84 13.16 26.02 54.37 14.48 25.96 54.60 13.82 25.99 3 0 14.66 -999 ? CL CL B 125 >LEU^B 53 59.63 9.81 27.08 59.72 8.16 25.65 59.67 8.99 26.37 3 0 9.85 -999 ? CL CL B 125 >ILE^B 54 57.92 13.85 31.24 56.95 14.95 31.52 57.43 14.40 31.38 3 0 16.24 -999 ? CL CL B 125 >ASP^B 55 63.56 12.01 30.84 63.02 10.06 30.14 63.29 11.04 30.49 2 0 11.52 -999 ? CL CL B 125 >LYS^B 56 64.31 14.45 34.65 59.68 17.28 37.59 61.99 15.86 36.12 2 0 21.44 -999 ? CL CL B 125 >GLN~B 57 68.33 14.06 32.68 68.70 11.94 32.59 68.51 13.00 32.63 2 0 13.94 -999 ? CL CL B 125 >GLY~B 58 70.24 15.39 38.22 69.52 14.94 38.33 69.88 15.16 38.28 1 0 20.53 -999 ? CL CL B 125 >VAL~B 59 69.53 15.19 41.95 71.36 15.43 43.12 70.45 15.31 42.54 3 0 24.58 -999 ? CL CL B 125 >THR~B 60 67.19 18.20 41.69 68.38 20.03 41.44 67.79 19.12 41.57 2 0 25.08 -999 ? CL CL B 125 >GLY~B 61 65.56 17.08 38.49 65.84 17.82 38.67 65.70 17.45 38.58 1 0 21.09 -999 ? CL CL B 125 >LYS~B 62 65.89 20.62 37.16 71.55 23.82 37.64 68.72 22.22 37.40 2 0 21.70 -999 ? O2 MPD C 2 >LYS^B 63 66.95 19.40 33.70 71.62 17.47 29.93 69.28 18.43 31.81 2 0 14.87 -999 ? CL CL B 125 >VAL^B 64 63.75 18.14 32.02 61.86 18.46 33.08 62.81 18.30 32.55 3 0 16.94 -999 ? CL CL B 125 >SER^B 65 63.13 16.65 28.58 63.60 14.90 26.97 63.36 15.77 27.78 2 0 10.44 -999 ? CL CL B 125 >TYR^B 66 58.26 17.86 28.07 57.49 18.92 30.51 57.88 18.39 29.29 3 0 16.53 -999 ? CL CL B 125 >HIS^B 67 62.02 12.02 22.93 63.00 11.24 21.25 62.51 11.63 22.09 3 0 5.82 -999 ? CL CL B 125 >SER^B 68 57.37 13.12 21.70 56.17 15.19 22.23 56.77 14.16 21.97 2 0 12.67 -999 ? CL CL B 125 >VAL^B 69 56.99 9.95 19.63 58.34 8.22 19.86 57.66 9.09 19.75 3 0 8.86 -999 ? CL CL B 125 >PRO^B 70 54.99 11.78 16.26 54.51 10.16 17.71 54.75 10.97 16.99 3 0 12.21 -999 ? CL CL B 125 >TYR~B 71 50.52 6.62 19.09 49.86 7.23 21.70 50.19 6.93 20.40 3 0 16.40 -999 ? CL CL B 125 >ALA~B 73 56.12 6.88 13.60 56.85 8.14 14.08 56.48 7.51 13.84 2 0 10.95 -999 ? CL CL B 125 >ILE^B 74 55.87 3.30 16.96 55.73 3.12 18.36 55.80 3.21 17.66 3 0 12.01 -999 ? CL CL B 125 >THR^B 75 57.66 0.89 13.31 59.43 1.58 12.30 58.54 1.24 12.80 2 0 8.65 -999 ? O2 MPD D 3 >HIS^B 76 60.44 -2.96 14.67 62.50 -2.85 14.31 61.47 -2.90 14.49 3 0 10.23 -999 ? O2 MPD D 3 >PHE^B 77 56.73 -2.13 20.27 54.16 -3.18 20.25 55.44 -2.65 20.26 3 0 15.70 -999 ? CL CL B 125 >GLU^B 78 62.39 -6.52 22.15 64.41 -6.83 21.68 63.40 -6.68 21.91 2 0 15.62 -999 ? CL CL B 125 >VAL^B 79 60.52 -5.30 25.77 58.97 -4.57 27.14 59.75 -4.93 26.46 3 0 16.63 -999 ? CL CL B 125 >GLU^B 80 65.60 -8.33 26.69 67.49 -7.92 25.77 66.54 -8.12 26.23 2 0 17.65 -999 ? CL CL B 125 >THR^B 81 64.18 -8.31 30.86 64.00 -10.44 31.09 64.09 -9.38 30.97 2 0 19.72 -999 ? O4 MPD A 5 >ALA^B 82 67.18 -6.40 32.28 67.13 -4.96 31.76 67.16 -5.68 32.02 2 0 18.34 -999 ? CL CL B 125 >GLY~B 83 69.27 -5.79 35.35 69.19 -6.53 35.03 69.23 -6.16 35.19 1 0 21.66 -999 ? CL CL B 125 >THR~B 84 70.28 -8.02 38.20 71.35 -7.64 40.00 70.81 -7.83 39.10 2 0 26.70 -999 ? CL CL B 125 >PHE~B 85 67.60 -13.06 39.80 66.87 -15.74 40.25 67.23 -14.40 40.02 3 0 27.02 -999 ? O4 MPD A 5 >ASP~B 86 65.78 -11.20 34.45 67.42 -11.99 33.37 66.60 -11.59 33.91 2 0 21.82 -999 ? O4 MPD A 5 >MET?B 87 63.90 -7.91 37.60 63.31 -10.06 40.17 63.60 -8.98 38.89 2 0 27.80 -999 ? O4 MPD A 5 >ASP^B 88 65.19 -3.79 35.50 65.82 -3.24 37.48 65.50 -3.52 36.49 2 0 21.66 -999 ? CL CL B 125 >ALA^B 89 62.93 -4.25 31.84 61.42 -4.33 31.62 62.17 -4.29 31.73 2 0 18.49 -999 ? CL CL B 125 >GLU^B 90 66.23 -1.66 27.53 68.18 -2.36 27.01 67.20 -2.01 27.27 2 0 13.41 -999 ? CL CL B 125 >LEU^B 91 60.63 0.04 26.57 58.88 0.56 25.37 59.76 0.30 25.97 3 0 12.52 -999 ? CL CL B 125 >LYS^B 92 63.01 -0.34 22.67 68.25 -3.72 21.64 65.63 -2.03 22.15 2 0 12.53 -999 ? CL CL B 125 >LEU^B 93 60.22 2.96 20.76 58.39 3.04 21.95 59.31 3.00 21.36 3 0 9.26 -999 ? CL CL B 125 >TRP^B 94 64.76 -0.12 15.77 64.00 -2.98 18.34 64.38 -1.55 17.06 3 0 10.05 -999 ? O2 MPD D 3 >ILE^B 95 61.50 6.09 15.47 61.30 7.20 16.30 61.40 6.64 15.88 3 0 6.37 -999 ? CL CL B 125 >SER~B 96 60.33 5.41 11.07 59.01 6.06 9.16 59.67 5.73 10.11 2 0 8.53 -999 ? O2 MPD D 3 >GLY~B 97 63.41 6.55 9.11 63.52 6.17 9.77 63.46 6.36 9.44 1 0 4.86 -999 ? O2 MPD D 3 >GLN~B 98 65.38 6.31 13.92 65.59 7.74 15.45 65.48 7.02 14.68 2 0 3.98 -999 ? CL CL B 125s >LYS~B 99 68.08 2.43 12.35 73.25 1.48 13.70 70.67 1.95 13.03 2 0 -7.80 -999 ? C1 MPD D 3s >ASP~B 100 69.74 3.62 16.69 71.62 3.07 15.91 70.68 3.34 16.30 2 0 8.17 -999 ? CL CL B 125 >PRO~B 101 66.88 0.57 19.48 66.35 2.36 18.26 66.62 1.46 18.87 3 0 7.01 -999 ? CL CL B 125 >LEU^B 102 63.60 5.78 21.48 63.31 7.44 22.86 63.46 6.61 22.17 3 0 4.58 -999 ? CL CL B 125 >VAL^B 103 65.73 2.80 24.55 67.44 1.37 24.49 66.59 2.08 24.52 3 0 8.26 -999 ? CL CL B 125 >LYS^B 104 64.14 3.37 27.96 63.50 7.39 31.56 63.82 5.38 29.76 2 0 12.69 -999 ? CL CL B 125 >GLU^B 105 66.35 1.28 33.39 68.21 1.42 34.35 67.28 1.35 33.87 2 0 16.73 -999 ? CL CL B 125 >LEU^B 106 60.78 -0.09 32.42 59.75 0.82 30.74 60.27 0.37 31.58 3 0 15.99 -999 ? CL CL B 125 >LYS~B 107 63.06 -0.37 36.71 67.70 3.62 38.55 65.38 1.62 37.63 2 0 19.92 -999 ? CL CL B 125 >LYS~B 108 61.07 -2.72 38.98 59.86 -5.69 43.75 60.47 -4.21 41.36 2 0 29.04 -999 ? CL CL B 125 >GLY~B 109 57.96 -1.01 40.35 58.03 -1.18 39.54 58.00 -1.09 39.95 1 0 24.64 -999 ? CL CL B 125 >THR~B 110 57.08 0.37 36.91 58.23 1.39 35.38 57.65 0.88 36.14 2 0 19.43 -999 ? CL CL B 125 >ASP~B 111 52.49 -0.34 35.40 50.90 -1.66 34.83 51.70 -1.00 35.12 2 0 24.23 -999 ? CL CL B 125 >VAL~B 112 55.78 -2.66 32.50 57.84 -3.50 32.50 56.81 -3.08 32.50 3 0 20.04 -999 ? CL CL B 125 >VAL~B 113 52.79 -4.87 31.58 51.97 -6.82 32.26 52.38 -5.84 31.92 3 0 23.74 -999 ? CL CL B 125 >GLY~B 114 50.44 -1.86 31.37 51.17 -1.95 31.01 50.80 -1.90 31.19 1 0 22.59 -999 ? CL CL B 125 >ILE~B 115 54.31 0.52 29.69 55.35 1.43 29.96 54.83 0.98 29.82 3 0 17.41 -999 ? CL CL B 125 >GLN~B 116 54.96 -4.35 27.47 55.40 -6.32 28.09 55.18 -5.33 27.78 2 0 20.31 -999 ? O4 MPD A 5 >LYS~B 117 49.34 -3.10 26.51 44.98 -6.22 27.30 47.16 -4.66 26.91 2 0 23.34 -999 ? C1 MPD A 5 >THR~B 118 48.95 0.64 25.96 48.59 2.25 27.32 48.77 1.44 26.64 2 0 20.58 -999 ? CL CL B 125 >ILE~B 119 53.13 0.30 23.37 54.57 0.56 23.29 53.85 0.43 23.33 3 0 15.51 -999 ? CL CL B 125 >ALA~B 120 49.75 -2.20 21.58 49.37 -3.55 22.26 49.56 -2.87 21.92 2 0 20.45 -999 ? C1 MPD A 5 >ASN~B 121 45.84 0.09 23.17 44.68 -1.44 24.08 45.26 -0.68 23.63 2 0 24.43 -999 ? CL CL B 125 >PHE~B 122 47.41 4.59 22.13 45.48 5.65 23.81 46.45 5.12 22.97 3 0 20.65 -999 ? CL CL B 125 >SER~B 123 50.43 1.67 17.80 52.08 0.22 18.79 51.25 0.95 18.30 2 0 16.60 -999 ? CL CL B 125 >LEU~B 124 48.79 -2.75 17.01 50.38 -3.95 17.81 49.58 -3.35 17.41 3 0 18.65 -999 ? CM MPD A 5 >ASN~C 10 69.67 37.56 20.73 68.39 39.15 21.37 69.03 38.35 21.05 2 0 9.73 -999 ? C1 MPD C 2 >ALA~C 11 66.08 35.52 18.19 65.32 34.20 18.20 65.70 34.86 18.19 2 0 -3.61 -999 ? C1 MPD C 2s >ALA^C 12 63.81 38.17 16.68 64.36 39.25 15.74 64.09 38.71 16.21 2 0 8.89 -999 ? C1 MPD C 2 >GLU~C 13 59.18 38.22 18.22 57.62 39.19 19.29 58.40 38.71 18.75 2 0 11.75 -999 ? C1 MPD C 2 >VAL~C 14 59.37 38.07 12.08 60.52 37.11 10.47 59.94 37.59 11.28 3 0 10.31 -999 ? O4 MPD C 2 >ASN~C 15 56.38 41.43 10.23 54.42 42.17 9.81 55.40 41.80 10.02 2 0 17.10 -999 ? O2 MPD D 4 >LEU~C 16 53.40 36.41 9.51 54.10 34.71 10.71 53.75 35.56 10.11 3 0 14.15 -999 ? CM MPD C 2 >ASP~C 17 51.66 40.98 6.69 50.02 40.62 8.00 50.84 40.80 7.34 2 0 17.53 -999 ? O2 MPD D 4 >GLU~C 18 56.44 43.02 6.55 57.10 44.61 5.32 56.77 43.81 5.94 2 0 14.56 -999 ? CM MPD D 4 >LEU~C 19 57.55 36.47 6.23 59.17 35.07 6.33 58.36 35.77 6.28 3 0 9.86 -999 ? O2 MPD D 4 >ALA~C 20 54.23 36.03 3.11 52.77 36.15 3.56 53.50 36.09 3.33 2 0 11.28 -999 ? O2 MPD D 4 >GLN~C 21 53.54 40.78 0.80 52.19 40.24 -0.75 52.86 40.51 0.02 2 0 12.17 -999 ? CM MPD D 4 >GLU~C 22 60.94 37.09 1.29 62.13 38.14 -0.11 61.54 37.62 0.59 2 0 5.09 -999 ? CM MPD D 4 >LEU~C 23 57.88 32.96 1.60 59.60 32.51 2.84 58.74 32.73 2.22 3 0 5.56 -999 ? O2 MPD D 4 >GLY~C 24 54.65 33.87 -1.63 55.36 33.64 -1.89 55.01 33.75 -1.76 1 0 7.15 -999 ? O2 MPD D 4 >PRO~C 25 57.11 34.85 -5.05 55.97 33.08 -4.32 56.54 33.97 -4.69 3 0 5.03 -999 ? C1 MPD D 4 >ILE~C 26 58.83 29.17 -2.98 59.99 29.41 -2.45 59.41 29.29 -2.71 3 0 -4.16 -999 ? O2 MPD D 4s >MET?C 27 54.37 28.81 -1.10 53.86 31.95 1.77 54.12 30.38 0.34 2 0 8.94 -999 ? O2 MPD D 4 >GLY~C 28 51.56 26.40 -1.85 51.53 27.23 -1.58 51.55 26.81 -1.71 1 0 11.97 -999 ? O2 MPD D 4 >ASP~C 29 47.44 27.56 -4.15 48.47 27.43 -5.96 47.95 27.50 -5.06 2 0 14.03 -999 ? C1 MPD D 4 >ASN~C 30 45.85 25.49 0.17 44.41 25.24 1.75 45.13 25.37 0.96 2 0 19.31 -999 ? O2 MPD D 4 >GLU~C 31 52.07 26.97 3.20 53.92 26.42 2.40 53.00 26.70 2.80 2 0 11.16 -999 ? O2 MPD D 4 >GLN~C 32 47.86 29.36 6.97 46.21 28.41 6.02 47.04 28.89 6.50 2 0 18.18 -999 ? O2 MPD D 4 >LEU^C 33 53.36 32.54 7.41 54.99 32.58 5.95 54.18 32.56 6.68 3 0 11.86 -999 ? O2 MPD D 4 >ALA^C 34 52.17 30.49 11.38 52.04 29.02 11.80 52.11 29.76 11.59 2 0 13.29 -999 ? CM MPD C 2 >LEU^C 35 55.33 30.76 14.35 55.88 31.24 16.41 55.61 31.00 15.38 3 0 9.25 -999 ? CM MPD C 2 >ALA^C 36 58.89 32.79 12.21 58.81 33.40 10.82 58.85 33.09 11.52 2 0 9.15 -999 ? C3 MPD C 2 >TYR^C 37 61.50 32.60 16.06 59.49 32.35 17.98 60.50 32.47 17.02 3 0 5.37 -999 ? C1 MPD C 2 >ARG^C 38 65.91 39.04 11.04 67.51 40.52 13.23 66.71 39.78 12.14 2 0 9.85 -999 ? O4 MPD C 2 >VAL^C 39 68.81 35.17 13.77 69.36 33.83 15.40 69.08 34.50 14.59 3 0 4.44 -999 ? O4 MPD C 2 >ILE~C 40 72.55 36.81 11.53 73.27 37.66 12.29 72.91 37.24 11.91 3 0 8.69 -999 ? O4 MPD C 2 >ARG~C 41 70.84 39.01 5.32 72.08 37.54 2.89 71.46 38.28 4.11 2 0 11.93 -999 ? C3 MPD D 4 >ASP^C 42 69.55 32.06 9.60 71.39 31.57 8.64 70.47 31.82 9.12 2 0 6.12 -999 ? O4 MPD C 2 >MET?C 43 65.11 32.21 9.46 62.74 35.17 7.53 63.93 33.69 8.50 2 0 8.54 -999 ? O4 MPD C 2 >PHE^C 44 63.30 27.53 12.63 62.89 24.86 13.20 63.10 26.19 12.91 3 0 4.51 -999 ? CM MPD C 2 >VAL^C 45 59.65 29.52 9.47 59.38 30.72 7.64 59.52 30.12 8.55 3 0 9.10 -999 ? O4 MPD C 2 >PHE^C 46 57.17 26.97 13.10 59.11 26.25 14.99 58.14 26.61 14.05 3 0 7.14 -999 ? CM MPD C 2 >THR^C 47 53.87 27.29 8.04 54.64 26.83 6.05 54.25 27.06 7.04 2 0 12.57 -999 ? O2 MPD D 4 >ASN~C 48 49.30 25.62 8.08 48.78 25.83 6.03 49.04 25.73 7.05 2 0 16.95 -999 ? O2 MPD D 4 >LYS~C 49 52.36 22.60 5.95 48.01 22.49 2.38 50.18 22.54 4.16 2 0 17.79 -999 ? O2 MPD D 4 >ARG^C 50 57.21 23.92 3.15 57.12 25.49 0.50 57.16 24.70 1.82 2 0 9.11 -999 ? O2 MPD D 4 >LEU^C 51 60.11 23.45 9.25 59.75 22.93 11.31 59.93 23.19 10.28 3 0 9.43 -999 ? CM MPD C 2 >ILE^C 52 60.66 27.39 5.05 60.14 27.79 3.76 60.40 27.59 4.40 3 0 8.73 -999 ? O2 MPD D 4 >LEU^C 53 65.67 25.50 7.65 65.25 24.01 9.18 65.46 24.76 8.41 3 0 7.81 -999 ? O4 MPD C 2 >ILE^C 54 65.50 30.89 5.22 64.60 31.72 4.40 65.05 31.31 4.81 3 0 8.19 -999 ? O2 MPD D 4 >ASP^C 55 70.86 28.58 5.75 72.91 28.85 6.30 71.88 28.72 6.03 2 0 9.00 -999 ? O4 MPD C 2 >LYS^C 56 72.04 32.85 4.15 66.65 36.24 2.93 69.35 34.55 3.54 2 0 7.99 -999 ? CM MPD D 4 >GLN~C 57 77.61 33.67 2.85 78.84 32.85 1.30 78.22 33.26 2.08 2 0 15.06 -999 ? C5 MPD D 4 >GLY~C 58 76.30 36.13 6.90 75.59 36.02 6.51 75.94 36.08 6.70 1 0 12.20 -999 ? O4 MPD C 2 >VAL~C 59 74.83 39.60 6.47 76.07 40.83 7.84 75.45 40.22 7.16 3 0 13.88 -999 ? O4 MPD C 2 >THR~C 60 75.09 39.99 2.70 76.24 41.43 1.56 75.67 40.71 2.13 2 0 16.18 -999 ? CM MPD D 4 >GLY~C 61 76.40 36.63 1.42 75.63 36.99 1.38 76.01 36.81 1.40 1 0 14.16 -999 ? C5 MPD D 4 >LYS~C 63 73.81 32.52 -1.63 76.77 27.45 0.70 75.29 29.98 -0.46 2 0 12.98 -999 ? C5 MPD D 4 >VAL^C 64 70.74 31.23 0.18 69.33 32.83 0.62 70.03 32.03 0.40 3 0 6.96 -999 ? C5 MPD D 4 >SER^C 65 69.26 27.88 1.04 69.55 25.72 2.00 69.41 26.80 1.52 2 0 8.83 -999 ? C5 MPD D 4 >TYR^C 66 64.65 29.37 0.35 64.94 32.14 0.06 64.79 30.75 0.21 3 0 -4.33 -999 ? C5 MPD D 4s >HIS^C 67 66.15 21.76 4.17 66.24 19.68 4.43 66.19 20.72 4.30 3 0 12.73 -999 ? C5 MPD D 4 >SER^C 68 61.53 22.64 3.35 60.47 23.97 1.64 61.00 23.31 2.49 2 0 9.63 -999 ? C5 MPD D 4 >VAL^C 69 60.66 20.02 5.94 62.09 19.51 7.52 61.38 19.77 6.73 3 0 13.53 -999 ? CM MPD C 2 >PRO^C 70 57.65 18.08 3.46 57.75 19.03 5.51 57.70 18.55 4.49 3 0 15.52 -999 ? C5 MPD D 3 >TYR~C 71 54.54 20.17 10.07 54.76 22.86 10.71 54.65 21.51 10.39 3 0 13.64 -999 ? CM MPD C 2 >ALA~C 73 58.84 14.06 7.75 59.74 14.74 6.70 59.29 14.40 7.22 2 0 11.41 -999 ? C5 MPD D 3 >ILE^C 74 58.86 16.19 12.14 59.10 17.48 12.79 58.98 16.84 12.46 3 0 13.14 -999 ? CL CL B 125 >THR^C 75 59.35 11.45 12.99 60.96 10.50 11.97 60.16 10.97 12.48 2 0 9.38 -999 ? CL CL B 125 >HIS^C 76 61.80 10.86 17.25 63.80 10.21 17.25 62.80 10.54 17.25 3 0 -4.69 -999 ? CL CL B 125s >PHE^C 77 58.71 16.88 18.21 56.04 16.97 18.84 57.38 16.93 18.53 3 0 12.46 -999 ? CL CL B 125 >GLU^C 78 63.74 15.78 23.64 65.59 14.78 24.00 64.66 15.28 23.82 2 0 7.95 -999 ? CL CL B 125 >VAL^C 79 62.41 19.89 23.96 61.26 21.71 23.71 61.84 20.80 23.83 3 0 11.35 -999 ? CM MPD C 2 >GLU^C 80 67.02 18.78 27.82 68.54 17.40 27.46 67.78 18.09 27.64 2 0 12.30 -999 ? CL CL B 125 >THR^C 81 65.33 22.73 29.29 63.63 23.99 29.81 64.48 23.36 29.55 2 0 13.99 -999 ? C1 MPD C 2 >ALA~C 82 68.46 23.57 31.38 69.36 24.80 31.10 68.91 24.19 31.24 2 0 14.82 -999 ? O2 MPD C 2 >GLY~C 83 66.75 24.39 34.65 66.19 24.47 34.12 66.47 24.43 34.38 1 0 18.15 -999 ? O2 MPD C 2 >THR~C 84 63.80 25.12 36.83 63.12 24.41 38.75 63.46 24.77 37.79 2 0 22.13 -999 ? C1 MPD C 2 >PHE~C 85 64.18 29.27 39.07 62.66 28.42 41.29 63.42 28.84 40.18 3 0 22.70 -999 ? C1 MPD C 2 >ASP~C 86 68.57 28.15 33.95 69.76 28.32 32.22 69.16 28.24 33.09 2 0 15.36 -999 ? C1 MPD C 2 >MET?C 87 64.97 28.87 30.77 62.13 28.53 32.40 63.55 28.70 31.59 2 0 15.29 -999 ? C1 MPD C 2 >ASP~C 88 68.96 28.11 27.93 69.77 30.04 28.16 69.37 29.08 28.05 2 0 11.37 -999 ? C1 MPD C 2 >ALA^C 89 66.13 25.20 25.93 64.56 25.28 25.92 65.35 25.24 25.92 2 0 9.82 -999 ? O2 MPD C 2 >GLU^C 90 69.54 22.83 23.07 71.22 21.51 22.79 70.38 22.17 22.93 2 0 10.26 -999 ? O2 MPD C 2 >LEU^C 91 63.67 22.70 19.45 61.89 22.16 18.33 62.78 22.43 18.89 3 0 7.12 -999 ? CM MPD C 2 >LYS^C 92 65.55 18.59 18.57 70.01 16.06 22.42 67.78 17.32 20.49 2 0 8.95 -999 ? CL CL B 125 >LEU^C 93 63.33 18.71 14.48 61.86 20.30 14.75 62.59 19.50 14.61 3 0 9.66 -999 ? CM MPD C 2 >TRP^C 94 66.53 11.99 15.40 65.68 13.43 18.93 66.10 12.71 17.17 3 0 4.76 -999 ? CL CL B 125 >ILE~C 95 64.39 15.26 9.14 64.32 16.42 8.33 64.35 15.84 8.74 3 0 10.65 -999 ? C5 MPD D 3 >SER~C 96 63.04 10.89 8.33 61.87 9.17 7.18 62.45 10.03 7.75 2 0 6.48 -999 ? C5 MPD D 3 >GLY~C 97 66.18 9.28 6.93 66.25 9.85 7.47 66.21 9.56 7.20 1 0 3.73 -999 ? C5 MPD D 3 >GLN~C 98 67.98 13.78 7.07 69.40 13.27 5.56 68.69 13.52 6.32 2 0 7.31 -999 ? C5 MPD D 3 >LYS~C 99 70.53 10.14 11.41 74.82 7.85 14.26 72.67 8.99 12.84 2 0 9.74 -999 ? CL CL B 125 >ASP~C 100 72.60 14.07 13.09 74.33 12.86 13.28 73.47 13.47 13.19 2 0 10.81 -999 ? CL CL B 125 >PRO~C 101 69.32 15.16 16.79 69.08 15.12 14.58 69.20 15.14 15.68 3 0 8.05 -999 ? CL CL B 125 >LEU^C 102 67.23 19.79 12.78 67.20 21.76 11.95 67.22 20.78 12.36 3 0 8.92 -999 ? C5 MPD C 2 >VAL^C 103 69.11 21.05 16.99 70.41 20.20 18.52 69.76 20.62 17.76 3 0 8.72 -999 ? O2 MPD C 2 >LYS^C 104 67.76 24.55 17.49 67.62 27.04 12.30 67.69 25.80 14.90 2 0 -3.37 -999 ? C4 MPD C 2s >GLU^C 105 71.28 26.23 20.78 73.13 26.90 20.01 72.21 26.57 20.40 2 0 -7.19 -999 ? O2 MPD C 2s >LEU^C 106 64.62 27.63 22.34 63.48 26.60 20.82 64.05 27.11 21.58 3 0 5.48 -999 ? C1 MPD C 2 >LYS~C 107 67.14 31.44 23.90 71.96 29.55 21.89 69.55 30.49 22.89 2 0 7.06 -999 ? O2 MPD C 2 >GLY~C 109 63.08 36.18 22.02 63.04 35.40 22.28 63.06 35.79 22.15 1 0 7.46 -999 ? C1 MPD C 2 >THR~C 110 61.68 32.70 21.32 63.38 31.36 21.31 62.53 32.03 21.32 2 0 -4.30 -999 ? C1 MPD C 2s >ASP~C 111 57.01 32.07 21.96 55.23 31.49 22.96 56.12 31.78 22.46 2 0 11.60 -999 ? C1 MPD C 2 >VAL~C 112 59.20 27.94 23.68 60.94 27.13 24.82 60.07 27.53 24.25 3 0 9.10 -999 ? C1 MPD C 2 >VAL~C 113 55.60 27.04 24.60 54.28 27.29 26.34 54.94 27.17 25.47 3 0 13.40 -999 ? CM MPD C 2 >GLY~C 114 54.24 28.43 21.28 54.86 27.92 21.37 54.55 28.17 21.33 1 0 11.47 -999 ? CM MPD C 2 >ILE~C 115 58.36 26.61 19.45 59.65 26.88 19.12 59.01 26.75 19.28 3 0 6.64 -999 ? CM MPD C 2 >GLN~C 116 57.44 22.83 22.80 57.74 22.53 24.89 57.59 22.68 23.84 2 0 12.65 -999 ? CM MPD C 2 >LYS~C 117 52.08 24.15 20.48 46.82 23.92 21.74 49.45 24.04 21.11 2 0 19.19 -999 ? CM MPD C 2 >THR~C 118 52.71 24.85 16.78 53.40 26.66 15.78 53.05 25.76 16.28 2 0 11.37 -999 ? CM MPD C 2 >ILE~C 119 55.91 21.13 16.82 57.25 20.81 16.81 56.58 20.97 16.81 3 0 11.20 -999 ? CM MPD C 2 >ALA~C 120 51.80 19.64 18.03 51.38 19.79 19.50 51.59 19.72 18.76 2 0 16.28 -999 ? CM MPD C 2 >ASN~C 121 48.72 22.85 16.00 47.24 23.43 17.38 47.98 23.14 16.69 2 0 18.16 -999 ? CM MPD C 2 >PHE~C 122 50.59 23.18 11.96 49.18 25.59 12.05 49.88 24.39 12.01 3 0 15.91 -999 ? CM MPD C 2 >SER~C 123 52.70 17.56 12.99 55.05 18.21 12.94 53.87 17.88 12.96 2 0 14.63 -999 ? CM MPD C 2 >LEU~C 124 50.28 15.49 16.48 51.81 15.35 18.00 51.05 15.42 17.24 3 0 17.05 -999 ? CL CL B 125 >ALA~D 12 60.64 26.69 -23.76 61.10 27.87 -22.87 60.87 27.28 -23.31 2 0 17.54 -999 ? O4 MPD D 4 >GLU~D 13 54.67 27.04 -22.23 53.16 28.52 -22.66 53.92 27.78 -22.44 2 0 19.97 -999 ? O4 MPD D 4 >VAL~D 14 55.93 22.24 -22.99 56.85 20.68 -21.73 56.39 21.46 -22.36 3 0 15.28 -999 ? O2 MPD E 6 >ASN~D 15 52.97 21.06 -26.73 51.03 20.74 -27.59 52.00 20.90 -27.16 2 0 16.59 -999 ? O2 MPD E 6 >LEU~D 16 50.33 19.42 -21.63 51.15 20.17 -19.81 50.74 19.80 -20.72 3 0 15.20 -999 ? O2 MPD E 6 >ASP~D 17 47.90 18.21 -26.42 46.24 19.20 -25.58 47.07 18.71 -26.00 2 0 17.32 -999 ? O2 MPD E 6 >GLU~D 18 52.21 17.72 -29.22 53.65 18.99 -30.14 52.93 18.35 -29.68 2 0 15.20 -999 ? C1 MPD E 6 >LEU~D 19 53.78 15.97 -22.90 55.54 15.57 -21.77 54.66 15.77 -22.33 3 0 9.92 -999 ? O2 MPD E 6 >ALA~D 20 50.23 13.14 -22.92 48.82 13.72 -22.77 49.53 13.43 -22.85 2 0 11.32 -999 ? O2 MPD E 6 >GLN~D 21 48.85 12.43 -27.81 47.33 10.96 -28.09 48.09 11.70 -27.95 2 0 12.34 -999 ? O2 MPD E 6 >GLU~D 22 55.45 12.34 -26.79 56.54 14.11 -26.31 56.00 13.22 -26.55 2 0 8.76 -999 ? O2 MPD E 6 >LEU~D 23 53.76 10.35 -20.93 55.62 11.31 -20.29 54.69 10.83 -20.61 3 0 5.66 -999 ? O2 MPD E 6 >GLY~D 24 50.29 7.66 -22.48 51.01 7.31 -22.41 50.65 7.48 -22.45 1 0 7.15 -999 ? O2 MPD E 6 >PRO~D 25 52.39 4.78 -24.85 51.49 4.79 -22.78 51.94 4.79 -23.82 3 0 5.53 -999 ? CM MPD E 6 >ILE~D 26 54.76 4.54 -19.02 56.00 5.01 -19.28 55.38 4.78 -19.15 3 0 4.19 -999 ? O2 MPD E 6 >MET?D 27 50.61 6.40 -17.47 50.28 10.23 -19.25 50.44 8.31 -18.36 2 0 8.74 -999 ? O2 MPD E 6 >GLY~D 28 47.97 5.02 -15.13 47.87 5.57 -15.79 47.92 5.30 -15.46 1 0 11.99 -999 ? O2 MPD E 6 >ASP~D 29 43.56 3.49 -16.44 44.36 2.00 -17.75 43.96 2.75 -17.10 2 0 14.27 -999 ? CM MPD E 6 >ASN~D 30 42.85 6.82 -12.38 41.14 5.57 -12.51 41.99 6.19 -12.45 2 0 19.05 -999 ? O2 MPD E 6 >GLU~D 31 48.89 9.79 -13.84 50.74 8.82 -13.80 49.81 9.30 -13.82 2 0 11.26 -999 ? O2 MPD E 6 >GLN~D 32 44.00 13.01 -16.40 42.16 13.97 -15.91 43.08 13.49 -16.16 2 0 18.27 -999 ? O2 MPD E 6 >LEU^D 33 49.92 15.68 -18.15 51.35 14.31 -19.10 50.64 14.99 -18.62 3 0 11.71 -999 ? O2 MPD E 6 >ALA^D 34 49.12 18.66 -14.84 49.10 18.69 -13.28 49.11 18.67 -14.06 2 0 17.59 -999 ? O2 MPD E 6 >LEU^D 35 52.51 21.63 -14.43 51.58 23.52 -13.82 52.05 22.57 -14.12 3 0 16.51 -999 ? O4 MPD D 4 >ALA^D 36 55.70 20.20 -17.09 55.68 19.31 -18.31 55.69 19.76 -17.70 2 0 13.88 -999 ? O2 MPD E 6 >TYR^D 37 58.32 23.22 -14.93 56.30 24.29 -13.36 57.31 23.76 -14.14 3 0 12.69 -999 ? O4 MPD D 4 >ARG^D 38 61.35 22.62 -23.12 60.16 20.44 -24.93 60.75 21.53 -24.02 2 0 14.70 -999 ? O2 MPD E 6 >VAL^D 39 65.38 21.81 -17.80 65.49 21.73 -15.61 65.43 21.77 -16.71 3 0 14.39 -999 ? O4 MPD D 4 >ILE~D 40 69.29 21.84 -20.29 70.53 22.27 -20.13 69.91 22.06 -20.21 3 0 18.09 -999 ? O4 MPD D 4 >ARG~D 41 69.99 17.51 -24.78 72.77 18.63 -24.14 71.38 18.07 -24.46 2 0 19.03 -999 ? C3 MPD E 6 >ASP^D 42 66.21 16.77 -17.85 68.19 16.00 -18.11 67.20 16.39 -17.98 2 0 13.34 -999 ? C5 MPD D 7 >MET?D 43 61.90 17.45 -18.04 58.76 17.27 -20.86 60.33 17.36 -19.45 2 0 11.29 -999 ? O2 MPD E 6 >PHE^D 44 61.39 18.75 -12.97 63.71 18.94 -11.46 62.55 18.85 -12.22 3 0 12.39 -999 ? CM MPD D 7 >VAL^D 45 56.54 16.18 -15.49 56.07 15.07 -17.28 56.31 15.63 -16.38 3 0 11.32 -999 ? O2 MPD E 6 >PHE^D 46 54.98 18.49 -11.37 57.22 19.44 -10.02 56.10 18.97 -10.70 3 0 14.96 -999 ? O4 MPD D 4 >THR^D 47 50.97 14.33 -13.00 51.66 12.29 -13.35 51.32 13.31 -13.18 2 0 12.41 -999 ? O2 MPD E 6 >ASN~D 48 46.62 13.94 -10.78 46.02 12.05 -11.63 46.32 12.99 -11.20 2 0 16.77 -999 ? O2 MPD E 6 >LYS~D 49 49.97 11.16 -8.91 45.19 9.98 -7.10 47.58 10.57 -8.01 2 0 20.02 -999 ? O2 MPD E 6 >ARG^D 50 54.26 8.65 -11.92 53.90 6.66 -14.25 54.08 7.66 -13.09 2 0 9.01 -999 ? O2 MPD E 6 >LEU^D 51 57.56 14.43 -9.68 59.11 15.82 -10.13 58.33 15.12 -9.90 3 0 11.28 -999 ? CM MPD D 7 >ILE^D 52 57.63 11.38 -14.77 57.02 10.28 -15.54 57.33 10.83 -15.16 3 0 8.75 -999 ? O2 MPD E 6 >LEU^D 53 62.99 13.18 -12.94 63.14 14.57 -11.24 63.06 13.88 -12.09 3 0 8.74 -999 ? CM MPD D 7 >ILE^D 54 61.83 12.55 -18.78 60.82 12.05 -19.65 61.32 12.30 -19.22 3 0 8.04 -999 ? O2 MPD E 6 >ASP^D 55 67.48 12.18 -16.97 67.16 13.23 -15.14 67.32 12.71 -16.06 2 0 9.69 -999 ? C5 MPD D 7 >LYS^D 56 68.20 12.45 -21.55 62.51 12.44 -24.60 65.36 12.45 -23.08 2 0 7.84 -999 ? C1 MPD E 6 >GLN~D 57 72.93 11.14 -21.19 74.53 9.74 -21.03 73.73 10.44 -21.11 2 0 14.61 -999 ? C5 MPD E 6 >GLY~D 58 70.53 13.55 -26.23 71.24 13.26 -25.96 70.89 13.40 -26.09 1 0 14.42 -999 ? C3 MPD E 6 >VAL~D 59 73.51 14.47 -28.42 73.34 16.57 -29.06 73.43 15.52 -28.74 3 0 18.33 -999 ? C1 MPD E 6 >THR~D 60 75.74 13.95 -25.34 75.14 15.43 -23.85 75.44 14.69 -24.59 2 0 18.37 -999 ? C5 MPD E 6 >GLY~D 61 74.80 10.23 -24.89 74.17 10.56 -25.21 74.49 10.39 -25.05 1 0 15.50 -999 ? C5 MPD E 6 >VAL^D 64 67.12 7.94 -21.21 65.78 8.61 -22.76 66.45 8.28 -21.99 3 0 6.97 -999 ? C5 MPD E 6 >SER^D 65 65.73 7.63 -17.70 66.17 7.93 -15.35 65.95 7.78 -16.53 2 0 8.73 -999 ? C5 MPD E 6 >TYR^D 66 60.84 7.71 -18.84 60.71 8.49 -21.50 60.77 8.10 -20.17 3 0 -3.93 -999 ? C3 MPD E 6s >HIS^D 67 63.54 8.62 -10.68 63.92 8.29 -8.65 63.73 8.46 -9.66 3 0 5.09 -999 ? CM MPD D 7 >SER^D 68 58.73 8.18 -11.12 57.49 7.21 -12.93 58.11 7.69 -12.02 2 0 9.50 -999 ? C4 MPD E 6 >VAL^D 69 58.37 9.80 -7.70 60.02 10.92 -6.83 59.19 10.36 -7.26 3 0 8.06 -999 ? CM MPD D 7 >PRO^D 70 55.23 7.18 -6.30 55.56 9.37 -6.45 55.40 8.28 -6.37 3 0 11.70 -999 ? CM MPD D 7 >TYR~D 71 53.14 14.26 -5.81 53.00 15.28 -8.43 53.07 14.77 -7.12 3 0 15.10 -999 ? CM MPD D 7 >ALA~D 73 57.55 9.63 -1.14 58.01 8.68 -2.23 57.78 9.15 -1.69 2 0 8.91 -999 ? C1 MPD D 7 >ILE^D 74 58.59 14.33 -2.04 58.79 15.31 -3.13 58.69 14.82 -2.59 3 0 10.37 -999 ? C1 MPD D 7 >THR^D 75 60.24 13.45 2.47 61.22 11.87 3.57 60.73 12.66 3.02 2 0 8.30 -999 ? C5 MPD D 3 >HIS^D 76 63.80 16.38 3.87 65.61 15.44 4.37 64.71 15.91 4.12 3 0 9.95 -999 ? C5 MPD D 3 >PHE^D 77 61.08 20.05 -1.13 58.71 21.40 -0.68 59.89 20.72 -0.90 3 0 11.27 -999 ? C5 MPD D 4 >GLU^D 78 67.83 23.07 0.38 69.78 22.63 1.06 68.80 22.85 0.72 2 0 10.33 -999 ? C5 MPD D 4 >VAL^D 79 66.56 24.82 -3.21 65.29 25.50 -4.85 65.93 25.16 -4.03 3 0 5.15 -999 ? C5 MPD D 4 >GLU^D 80 72.29 26.43 -1.84 74.10 25.32 -1.62 73.19 25.88 -1.73 2 0 10.61 -999 ? C5 MPD D 4 >THR^D 81 70.79 29.42 -5.13 69.47 31.04 -4.62 70.13 30.23 -4.87 2 0 -4.55 -999 ? C5 MPD D 4s >ALA~D 82 74.15 30.73 -6.26 74.55 30.72 -7.75 74.35 30.73 -7.00 2 0 10.22 -999 ? C5 MPD D 4 >GLY~D 83 75.32 33.98 -4.75 75.63 33.60 -5.44 75.48 33.79 -5.10 1 0 10.98 -999 ? C5 MPD D 4 >THR~D 84 76.89 34.45 -8.19 78.14 32.68 -7.87 77.51 33.56 -8.03 2 0 13.86 -999 ? C5 MPD D 4 >PHE~D 85 78.44 35.75 -13.05 80.07 33.81 -14.26 79.25 34.78 -13.65 3 0 17.74 -999 ? C5 MPD D 4 >ASP~D 86 76.15 31.46 -12.98 76.62 31.05 -10.92 76.38 31.26 -11.95 2 0 13.48 -999 ? C5 MPD D 4 >MET?D 87 72.06 32.85 -11.13 70.19 36.08 -13.27 71.13 34.47 -12.20 2 0 11.22 -999 ? O4 MPD D 4 >ASP~D 88 73.33 28.18 -11.33 74.02 28.44 -13.29 73.68 28.31 -12.31 2 0 13.00 -999 ? C5 MPD D 4 >ALA^D 89 70.11 27.07 -8.50 68.60 27.42 -8.42 69.36 27.24 -8.46 2 0 6.29 -999 ? C5 MPD D 4 >GLU^D 90 71.78 21.65 -6.59 73.52 21.23 -5.44 72.65 21.44 -6.02 2 0 11.68 -999 ? O4 MPD D 7 >LEU^D 91 65.99 21.09 -7.12 63.98 20.37 -6.60 64.99 20.73 -6.86 3 0 9.90 -999 ? C5 MPD D 4 >LYS^D 92 67.64 18.52 -3.69 72.16 21.27 -1.50 69.90 19.90 -2.60 2 0 11.74 -999 ? C5 MPD D 4 >LEU^D 93 63.91 15.54 -4.49 62.47 16.64 -5.69 63.19 16.09 -5.09 3 0 7.94 -999 ? CM MPD D 7 >TRP^D 94 67.58 13.69 1.70 68.05 17.57 1.32 67.82 15.63 1.51 3 0 8.84 -999 ? C1 MPD D 7 >ILE^D 95 63.00 9.92 -2.65 62.69 9.82 -4.03 62.85 9.87 -3.34 3 0 4.23 -999 ? C1 MPD D 7 >SER~D 96 61.53 8.05 1.41 59.81 6.69 2.56 60.67 7.37 1.98 2 0 7.81 -999 ? C5 MPD D 3 >GLY~D 97 64.04 5.37 2.48 64.30 6.09 2.24 64.17 5.73 2.36 1 0 -3.84 -999 ? O4 MPD D 3s >GLN~D 98 67.34 6.15 -1.20 65.37 5.37 -1.62 66.35 5.76 -1.41 2 0 -3.90 -999 ? C1 MPD D 7s >LYS~D 99 69.38 9.60 3.20 74.74 8.67 3.14 72.06 9.13 3.17 2 0 -8.07 -999 ? C5 MPD D 3s >ASP~D 100 72.15 10.39 -0.67 73.68 9.70 0.61 72.91 10.05 -0.03 2 0 -6.05 -999 ? O4 MPD D 7s >PRO~D 101 70.68 15.14 -1.37 69.56 13.20 -1.65 70.12 14.17 -1.51 3 0 -5.66 -999 ? O4 MPD D 7s >LEU^D 102 67.02 12.94 -6.40 66.78 12.20 -8.40 66.90 12.57 -7.40 3 0 3.70 -999 ? CM MPD D 7 >VAL^D 103 70.02 16.57 -6.92 71.82 17.26 -5.90 70.92 16.91 -6.41 3 0 7.28 -999 ? O4 MPD D 7 >LYS^D 104 69.18 18.57 -10.02 68.09 16.15 -14.71 68.64 17.35 -12.37 2 0 10.73 -999 ? C5 MPD D 7 >GLU^D 105 72.89 23.05 -12.41 74.83 23.07 -13.30 73.86 23.06 -12.86 2 0 15.24 -999 ? C5 MPD D 4 >LEU^D 106 67.40 24.66 -11.38 65.90 23.19 -10.80 66.65 23.92 -11.09 3 0 9.33 -999 ? O4 MPD D 4 >LYS~D 107 70.47 26.85 -14.46 75.55 26.67 -15.47 73.01 26.76 -14.96 2 0 15.91 -999 ? C5 MPD D 4 >GLY~D 109 66.38 30.17 -17.51 66.34 29.82 -16.77 66.36 29.99 -17.14 1 0 12.09 -999 ? O4 MPD D 4 >THR~D 110 64.75 27.35 -15.56 65.54 25.55 -14.67 65.15 26.45 -15.11 2 0 10.59 -999 ? O4 MPD D 4 >ASP~D 111 60.06 28.00 -14.55 58.53 29.01 -13.52 59.29 28.51 -14.03 2 0 9.44 -999 ? O4 MPD D 4 >VAL~D 112 62.95 27.73 -10.53 64.97 27.95 -9.76 63.96 27.84 -10.15 3 0 5.38 -999 ? O4 MPD D 4 >VAL~D 113 60.12 29.51 -8.68 59.68 31.59 -8.08 59.90 30.55 -8.38 3 0 4.37 -999 ? C1 MPD D 4 >GLY~D 114 57.46 27.59 -10.64 58.06 27.31 -10.21 57.76 27.45 -10.42 1 0 8.50 -999 ? O4 MPD D 4 >ILE~D 115 60.41 23.69 -10.38 61.35 22.85 -11.06 60.88 23.27 -10.72 3 0 9.53 -999 ? O4 MPD D 4 >GLN~D 116 61.40 25.99 -5.50 62.37 27.74 -4.79 61.89 26.86 -5.14 2 0 -3.51 -999 ? C4 MPD D 4s >LYS~D 117 55.49 26.22 -6.01 52.46 30.50 -4.65 53.97 28.36 -5.33 2 0 9.23 -999 ? C1 MPD D 4 >THR~D 118 54.37 23.10 -7.87 54.12 22.72 -9.96 54.24 22.91 -8.92 2 0 13.21 -999 ? O4 MPD D 4 >ILE~D 119 57.85 20.76 -5.29 59.14 20.22 -5.26 58.50 20.49 -5.28 3 0 11.65 -999 ? O4 MPD D 4 >ALA~D 120 54.61 22.56 -2.69 54.74 24.05 -2.37 54.67 23.30 -2.53 2 0 11.15 -999 ? O2 MPD D 4 >ASN~D 121 50.65 23.01 -5.55 50.17 25.07 -5.32 50.41 24.04 -5.44 2 0 13.61 -999 ? C1 MPD D 4 >PHE~D 122 51.23 18.41 -7.55 49.67 18.95 -9.79 50.45 18.68 -8.67 3 0 18.20 -999 ? O4 MPD D 4 >SER~D 123 53.52 17.30 -2.07 55.67 18.40 -1.72 54.59 17.85 -1.90 2 0 15.06 -999 ? C1 MPD D 7 >LEU~D 124 52.75 20.75 1.16 54.68 21.61 1.49 53.72 21.18 1.33 3 0 14.58 -999 ? O2 MPD D 4 >VAL~E 14 51.49 -16.72 -19.10 52.62 -16.17 -17.35 52.06 -16.45 -18.22 3 0 14.83 -999 ? C1 MPD A 1 >ASN~E 15 48.53 -20.56 -18.59 46.59 -21.47 -18.64 47.56 -21.01 -18.61 2 0 15.99 -999 ? C1 MPD A 1 >LEU~E 16 46.22 -15.60 -15.86 47.40 -13.76 -15.96 46.81 -14.68 -15.91 3 0 14.96 -999 ? C1 MPD A 1 >GLU~E 18 47.65 -23.88 -16.05 49.22 -24.68 -17.23 48.44 -24.28 -16.64 2 0 13.79 -999 ? CM MPD A 1 >LEU~E 19 49.77 -18.40 -12.84 51.55 -17.31 -12.23 50.66 -17.86 -12.54 3 0 9.39 -999 ? C1 MPD A 1 >ALA~E 20 46.20 -18.69 -10.15 44.88 -18.16 -10.72 45.54 -18.43 -10.44 2 0 11.23 -999 ? C1 MPD A 1 >GLN~E 21 45.06 -24.77 -9.96 42.93 -24.68 -9.86 43.99 -24.72 -9.91 2 0 12.34 -999 ? CM MPD A 1 >GLU~E 22 52.03 -23.10 -8.47 53.71 -22.53 -9.68 52.87 -22.81 -9.08 2 0 5.50 -999 ? CM MPD A 1 >LEU~E 23 49.91 -18.10 -6.84 51.82 -17.39 -7.67 50.86 -17.75 -7.25 3 0 5.30 -999 ? C1 MPD A 1 >GLY~E 24 46.04 -19.86 -4.87 46.73 -19.97 -4.50 46.39 -19.92 -4.68 1 0 7.65 -999 ? C1 MPD A 1 >PRO~E 25 47.62 -23.24 -2.72 46.96 -21.15 -2.19 47.29 -22.20 -2.46 3 0 5.56 -999 ? O2 MPD A 1 >ILE~E 26 50.91 -18.39 -0.83 52.07 -18.77 -1.52 51.49 -18.58 -1.18 3 0 -4.39 -999 ? O2 MPD A 1s >MET?E 27 47.01 -15.59 -1.70 47.17 -14.72 -5.22 47.09 -15.16 -3.46 2 0 9.13 -999 ? C1 MPD A 1 >GLY~E 28 45.21 -13.36 0.80 44.94 -13.77 0.10 45.07 -13.57 0.45 1 0 12.38 -999 ? O2 MPD A 1 >ASP~E 29 40.74 -14.18 2.57 41.02 -15.97 3.67 40.88 -15.07 3.12 2 0 14.84 -999 ? O2 MPD A 1 >ASN~E 30 40.53 -9.52 0.41 38.68 -9.50 1.51 39.60 -9.51 0.96 2 0 19.66 -999 ? O2 MPD A 1 >GLU~E 31 46.01 -11.14 -3.49 47.90 -11.62 -2.71 46.96 -11.38 -3.10 2 0 11.22 -999 ? C1 MPD A 1 >GLN~E 32 41.23 -13.02 -7.82 39.15 -12.58 -7.89 40.19 -12.80 -7.86 2 0 17.17 -999 ? C1 MPD A 1 >LEU^E 33 46.19 -14.03 -10.20 47.98 -14.71 -11.17 47.08 -14.37 -10.69 3 0 11.39 -999 ? C1 MPD A 1 >ALA^E 34 45.53 -9.94 -12.18 45.79 -8.48 -11.80 45.66 -9.21 -11.99 2 0 16.69 -999 ? C1 MPD A 1 >LEU^E 35 48.77 -8.84 -15.18 47.87 -7.40 -16.50 48.32 -8.12 -15.84 3 0 16.67 -999 ? O4 MPD E 6 >ALA^E 36 51.82 -11.92 -15.05 51.80 -13.40 -14.69 51.81 -12.66 -14.87 2 0 13.15 -999 ? C1 MPD A 1 >TYR^E 37 54.29 -8.83 -17.59 52.35 -6.84 -17.80 53.32 -7.84 -17.70 3 0 12.92 -999 ? O4 MPD E 6 >ARG^E 38 56.88 -16.79 -20.20 55.91 -19.10 -18.37 56.40 -17.94 -19.28 2 0 14.47 -999 ? C1 MPD A 1 >VAL^E 39 61.09 -11.78 -17.73 61.12 -9.79 -16.72 61.10 -10.78 -17.23 3 0 14.47 -999 ? O4 MPD E 6 >ILE~E 40 64.97 -14.04 -18.30 66.08 -13.38 -18.13 65.53 -13.71 -18.22 3 0 17.99 -999 ? O4 MPD E 6 >ASP^E 42 62.32 -14.57 -13.32 64.22 -15.33 -12.85 63.27 -14.95 -13.09 2 0 14.90 -999 ? C1 MPD A 1 >MET?E 43 58.06 -14.11 -13.60 54.82 -16.74 -13.77 56.44 -15.42 -13.69 2 0 10.59 -999 ? C1 MPD A 1 >PHE^E 44 58.08 -8.90 -13.07 60.51 -7.63 -12.81 59.29 -8.27 -12.94 3 0 14.34 -999 ? O4 MPD E 6 >VAL^E 45 53.12 -11.65 -11.09 52.47 -13.63 -10.51 52.79 -12.64 -10.80 3 0 10.79 -999 ? C1 MPD A 1 >PHE^E 46 51.90 -6.95 -11.64 54.27 -5.71 -12.36 53.08 -6.33 -12.00 3 0 14.96 -999 ? O4 MPD E 6 >THR^E 47 47.87 -9.42 -7.89 48.67 -10.52 -6.18 48.27 -9.97 -7.04 2 0 11.88 -999 ? C1 MPD A 1 >ASN~E 48 43.93 -7.01 -6.17 43.44 -8.60 -4.81 43.69 -7.81 -5.49 2 0 16.15 -999 ? C1 MPD A 1 >LYS~E 49 47.74 -6.52 -3.44 43.75 -6.24 -0.17 45.74 -6.38 -1.80 2 0 18.33 -999 ? C1 MPD A 1 >ARG^E 50 51.88 -10.47 -2.57 51.18 -13.15 -1.27 51.53 -11.81 -1.92 2 0 8.89 -999 ? C1 MPD A 1 >LEU^E 51 55.07 -6.81 -7.54 56.47 -7.02 -9.22 55.77 -6.91 -8.38 3 0 15.02 -999 ? C1 MPD A 1 >ILE^E 52 54.59 -12.66 -6.41 53.90 -13.61 -5.58 54.25 -13.13 -5.99 3 0 8.27 -999 ? C1 MPD A 1 >LEU^E 53 60.11 -11.17 -8.01 60.34 -9.07 -8.52 60.22 -10.12 -8.26 3 0 13.53 -999 ? C1 MPD A 1 >ILE^E 54 57.88 -16.53 -9.31 56.76 -17.38 -9.07 57.32 -16.96 -9.19 3 0 7.51 -999 ? C1 MPD A 1 >ASP^E 55 63.76 -15.58 -9.10 63.21 -13.49 -9.40 63.49 -14.54 -9.25 2 0 13.37 -999 ? C5 MPD A 1 >GLY~E 61 66.09 -27.13 -9.65 65.59 -26.47 -9.63 65.84 -26.80 -9.64 1 0 13.70 -999 ? C3 MPD A 1 >LYS~E 63 64.36 -24.39 -5.36 66.76 -23.28 -0.75 65.56 -23.83 -3.05 2 0 10.24 -999 ? C5 MPD A 1 >VAL~E 64 62.14 -21.37 -6.12 60.58 -21.73 -7.62 61.36 -21.55 -6.87 3 0 7.37 -999 ? C3 MPD A 1 >SER^E 65 61.86 -17.96 -4.49 63.06 -15.99 -5.30 62.46 -16.98 -4.89 2 0 9.49 -999 ? C5 MPD A 1 >TYR^E 66 57.16 -18.20 -4.40 56.81 -20.58 -5.82 56.98 -19.39 -5.11 3 0 -3.97 -999 ? C1 MPD A 1s >HIS^E 67 61.22 -10.72 -3.12 62.06 -8.99 -2.28 61.64 -9.86 -2.70 3 0 12.78 -999 ? C5 MPD A 1 >SER^E 68 56.35 -10.38 -2.44 54.83 -12.18 -1.84 55.59 -11.28 -2.14 2 0 9.41 -999 ? C1 MPD A 1 >VAL^E 69 56.48 -6.57 -2.70 58.15 -5.55 -3.64 57.32 -6.06 -3.17 3 0 15.61 -999 ? C5 MPD A 1 >PRO^E 70 53.88 -5.85 0.73 53.91 -5.31 -1.49 53.90 -5.58 -0.38 3 0 16.08 -999 ? C1 MPD A 1 >TYR~E 71 50.69 -2.93 -5.46 50.39 -4.87 -7.38 50.54 -3.90 -6.42 3 0 17.68 -999 ? C1 MPD A 1 >LYS~E 72 52.01 0.14 -0.60 49.65 -2.73 4.53 50.83 -1.29 1.97 2 0 17.87 -999 ? CM MPD D 3 >ALA~E 73 55.74 -0.47 0.08 56.27 -1.80 0.57 56.01 -1.13 0.32 2 0 12.72 -999 ? O4 MPD D 3 >ILE^E 74 56.35 0.41 -4.77 56.45 -0.31 -6.10 56.40 0.05 -5.43 3 0 13.35 -999 ? O2 MPD D 7 >THR^E 75 58.17 4.34 -2.76 59.72 4.04 -1.32 58.94 4.19 -2.04 2 0 8.64 -999 ? C1 MPD D 7 >HIS^E 76 61.62 6.38 -5.57 63.59 6.32 -4.86 62.60 6.35 -5.21 3 0 4.99 -999 ? C1 MPD D 7 >PHE^E 77 58.35 3.02 -10.25 55.94 4.04 -11.16 57.14 3.53 -10.71 3 0 11.15 -999 ? C4 MPD E 6 >GLU^E 78 64.87 5.39 -13.22 66.88 5.82 -12.76 65.88 5.60 -12.99 2 0 7.44 -999 ? C5 MPD D 7 >VAL^E 79 63.24 2.64 -15.92 61.86 1.34 -17.07 62.55 1.99 -16.49 3 0 5.20 -999 ? C5 MPD E 6 >GLU^E 80 68.85 4.47 -17.51 70.49 4.84 -16.19 69.67 4.65 -16.85 2 0 10.31 -999 ? C5 MPD D 7 >THR~E 81 67.09 2.53 -21.41 65.25 3.34 -22.29 66.17 2.94 -21.85 2 0 -4.21 -999 ? C5 MPD E 6s >ASP~E 88 68.37 -4.41 -22.11 69.39 -5.78 -23.35 68.88 -5.10 -22.73 2 0 12.75 -999 ? C5 MPD E 6 >ALA^E 89 65.96 -1.50 -20.00 64.52 -1.08 -20.06 65.24 -1.29 -20.03 2 0 5.97 -999 ? C5 MPD E 6 >GLU^E 90 68.21 -1.74 -14.35 70.16 -1.27 -13.71 69.19 -1.51 -14.03 2 0 12.08 -999 ? O2 MPD D 7 >LEU^E 91 62.66 -2.18 -13.69 60.74 -1.90 -12.73 61.70 -2.04 -13.21 3 0 9.88 -999 ? C5 MPD E 6 >LYS^E 92 64.58 -0.08 -10.08 69.86 3.24 -10.89 67.22 1.58 -10.49 2 0 7.10 -999 ? O2 MPD D 7 >LEU^E 93 61.01 -1.75 -7.49 59.29 -2.31 -8.67 60.15 -2.03 -8.08 3 0 12.17 -999 ? O2 MPD D 7 >TRP^E 94 65.57 3.03 -4.08 65.48 4.22 -7.82 65.52 3.62 -5.95 3 0 -4.13 -999 ? O2 MPD D 7s >ILE^E 95 61.21 -1.55 -0.84 61.02 -2.86 -0.91 61.12 -2.20 -0.88 3 0 10.06 -999 ? O4 MPD D 3 >SER~E 96 59.87 1.65 2.13 58.34 2.18 3.94 59.10 1.91 3.04 2 0 8.74 -999 ? CM MPD D 3 >GLY~E 97 62.39 1.69 4.95 62.67 1.58 4.22 62.53 1.64 4.59 1 0 -4.64 -999 ? CM MPD D 3s >GLN~E 98 64.67 -1.13 1.45 64.79 -3.25 1.08 64.73 -2.19 1.27 2 0 8.16 -999 ? CM MPD D 3 >LYS~E 99 68.23 2.45 0.92 74.45 3.44 0.62 71.34 2.95 0.77 2 0 -8.43 -999 ? C4 MPD D 3s >ASP~E 100 69.62 -1.36 -1.59 71.53 -0.86 -0.83 70.57 -1.11 -1.21 2 0 8.62 -999 ? O4 MPD D 3 >PRO~E 101 67.94 0.29 -6.14 66.88 -0.51 -4.29 67.41 -0.11 -5.21 3 0 7.13 -999 ? O2 MPD D 7 >LEU^E 102 63.96 -4.72 -6.23 63.22 -6.03 -4.63 63.59 -5.37 -5.43 3 0 13.08 -999 ? O2 MPD D 7 >VAL^E 103 66.98 -4.01 -9.67 68.78 -2.84 -9.82 67.88 -3.42 -9.75 3 0 11.37 -999 ? O2 MPD D 7 >LYS^E 104 65.70 -6.02 -12.63 64.32 -10.83 -10.79 65.01 -8.43 -11.71 2 0 16.31 -999 ? C1 MPD A 1 >GLU^E 105 68.99 -6.38 -17.88 69.52 -4.33 -17.88 69.26 -5.35 -17.88 2 0 12.06 -999 ? C5 MPD E 6 >LEU^E 106 63.22 -5.05 -18.61 61.92 -4.78 -16.88 62.57 -4.91 -17.74 3 0 9.40 -999 ? O4 MPD E 6 >GLY~E 109 61.71 -9.38 -25.48 61.67 -8.70 -24.96 61.69 -9.04 -25.22 1 0 12.74 -999 ? O4 MPD E 6 >THR~E 110 60.26 -8.24 -22.15 61.11 -8.15 -20.15 60.69 -8.20 -21.15 2 0 11.18 -999 ? O4 MPD E 6 >ASP~E 111 55.65 -6.69 -22.16 54.15 -5.24 -22.59 54.90 -5.96 -22.37 2 0 9.47 -999 ? O4 MPD E 6 >VAL~E 112 58.76 -3.01 -20.86 60.89 -2.36 -21.03 59.83 -2.68 -20.94 3 0 5.55 -999 ? O4 MPD E 6 >VAL~E 113 55.82 -0.66 -21.57 55.13 0.58 -23.20 55.48 -0.04 -22.39 3 0 4.48 -999 ? CM MPD E 6 >GLY~E 114 53.26 -3.09 -20.14 53.95 -2.82 -19.79 53.60 -2.95 -19.96 1 0 8.62 -999 ? O4 MPD E 6 >ILE~E 115 56.64 -4.22 -16.73 57.59 -5.14 -16.21 57.11 -4.68 -16.47 3 0 9.58 -999 ? O4 MPD E 6 >GLN~E 116 57.66 1.14 -17.32 58.56 2.26 -18.88 58.11 1.70 -18.10 2 0 -3.33 -999 ? C4 MPD E 6s >LYS~E 117 51.72 0.67 -17.13 47.83 3.49 -20.05 49.77 2.08 -18.59 2 0 10.09 -999 ? CM MPD E 6 >THR~E 118 50.83 -2.05 -14.64 50.52 -4.20 -14.88 50.68 -3.12 -14.76 2 0 13.34 -999 ? O4 MPD E 6 >ILE~E 119 54.67 -0.35 -12.05 56.00 -0.57 -11.68 55.34 -0.46 -11.86 3 0 11.48 -999 ? C4 MPD E 6 >ALA~E 120 51.43 2.77 -12.50 51.47 3.60 -13.79 51.45 3.18 -13.14 2 0 10.87 -999 ? O2 MPD E 6 >ASN~E 121 47.28 0.31 -13.53 46.48 1.18 -15.26 46.88 0.74 -14.39 2 0 13.80 -999 ? CM MPD E 6 >PHE~E 122 48.01 -3.22 -10.38 46.52 -4.99 -11.97 47.26 -4.11 -11.17 3 0 17.68 -999 ? O4 MPD E 6 >SER~E 123 50.48 1.40 -7.19 52.51 1.96 -8.36 51.49 1.68 -7.78 2 0 15.15 -999 ? C4 MPD E 6 >LEU~E 124 49.81 5.76 -9.27 51.81 6.35 -9.84 50.81 6.05 -9.55 3 0 14.56 -999 ? O2 MPD E 6