REMARK SOURCE hebe.pdb HEADER METAL BINDING PROTEIN 22-MAY-08 3D82 COMPND CUPIN 2, CONSERVED BARREL DOMAIN PROTEIN; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA FRIGIDIMARINA NCIMB 400; SOURCE 3 ORGANISM_TAXID: 318167; SOURCE 4 GENE: YP_752209.1, SFRI_3543; 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 1 8 HET MSE A 27 8 HET MSE A 56 8 HET MSE A 76 8 HET MSE A 88 8 HET MSE A 96 8 HET MSE B 1 8 HET MSE B 27 8 HET MSE B 56 8 HET MSE B 76 8 HET MSE B 88 8 HET MSE B 96 8 HET MSE C 1 8 HET MSE C 27 8 HET MSE C 56 8 HET MSE C 76 8 HET MSE C 88 8 HET MSE C 96 8 HET MSE D 1 8 HET MSE D 27 8 HET MSE D 56 8 HET MSE D 76 8 HET MSE D 88 8 HET MSE D 96 8 HET MSE E 1 8 HET MSE E 27 8 HET MSE E 56 8 HET MSE E 76 8 HET MSE E 88 8 HET MSE E 96 8 HET NI A 500 1 HET NI B 500 1 HET NI C 500 1 HET NI D 500 1 HET NI E 500 1 HET UNL A 501 9 HET UNL B 501 9 HET UNL C 501 9 HET UNL D 501 9 HET UNL E 501 9 HET GOL D 502 6 HET GOL E 502 6 SITE 1 AC1 4 HIS A 44 HIS A 46 GLU A 51 HIS A 85 SITE 1 AC2 4 HIS B 44 HIS B 46 GLU B 51 HIS B 85 SITE 1 AC3 4 HIS C 44 HIS C 46 GLU C 51 HIS C 85 SITE 1 AC4 4 HIS D 44 HIS D 46 GLU D 51 HIS D 85 SITE 1 AC5 4 HIS E 44 HIS E 46 GLU E 51 HIS E 85 SITE 1 AC6 5 TRP A 19 HIS A 44 HIS A 46 GLU A 51 SITE 1 AC7 6 TRP B 19 HIS B 44 HIS B 46 GLU B 51 SITE 1 AC8 5 TRP C 19 HIS C 44 HIS C 46 GLU C 51 SITE 1 AC9 5 TRP D 19 HIS D 44 HIS D 46 GLU D 51 SITE 1 BC1 7 TRP E 19 HIS E 44 HIS E 46 GLU E 51 SITE 1 BC2 4 ASN D 9 PHE D 12 GLU D 57 GLY E 74 SITE 1 BC3 2 GLY D 74 GLY E 74 >GLY~A 0 -15.82 66.27 -13.45 -15.84 65.48 -13.74 -15.83 65.88 -13.60 1 0 31.13 -999 ? O2 UNL A 501 >MET?A 1 -15.64 64.12 -10.27 -13.42 66.00 -6.98 -14.53 65.06 -8.63 2 0 30.90 -999 ? O2 UNL A 501 >GLN~A 2 -22.03 63.89 -10.36 -22.55 63.03 -8.46 -22.29 63.46 -9.41 2 0 28.54 -999 ? O3 UNL A 501 >THR~A 3 -18.86 61.18 -13.44 -18.50 61.74 -15.55 -18.68 61.46 -14.49 2 0 27.19 -999 ? O2 UNL A 501 >LYS~A 4 -16.62 59.03 -11.14 -11.57 58.05 -12.72 -14.10 58.54 -11.93 2 0 23.10 -999 ? O2 UNL A 501 >VAL~A 5 -19.60 58.50 -8.67 -21.03 59.64 -7.47 -20.32 59.07 -8.07 3 0 24.25 -999 ? O3 UNL A 501 >ILE.A 6 -19.37 53.81 -8.71 -18.30 53.05 -8.90 -18.84 53.43 -8.80 3 0 18.41 -999 ? O3 UNL A 501 >ASN~A 7 -25.27 54.23 -9.25 -27.18 53.61 -8.51 -26.22 53.92 -8.88 2 0 21.43 -999 ? O3 UNL A 501 >PHE~A 8 -22.90 49.33 -5.78 -20.87 50.10 -4.00 -21.88 49.71 -4.89 3 0 16.25 -999 ? O4 UNL A 501 >ASN~A 9 -28.81 49.70 -8.80 -30.63 48.84 -9.43 -29.72 49.27 -9.12 2 0 19.82 -999 ? O3 UNL A 501 >ASP~A 10 -26.42 52.58 -12.65 -28.05 53.85 -12.06 -27.24 53.22 -12.36 2 0 22.16 -999 ? O3 UNL A 501 >LYS~A 11 -23.42 49.22 -13.15 -19.94 53.03 -14.63 -21.68 51.13 -13.89 2 0 18.79 -999 ? O3 UNL A 501 >PHE~A 12 -25.00 44.74 -10.39 -23.40 43.69 -8.34 -24.20 44.22 -9.37 3 0 12.02 -999 ? O3 UNL A 501 >SER~A 13 -27.79 46.75 -15.34 -28.03 49.18 -15.41 -27.91 47.97 -15.37 2 0 19.09 -999 ? O3 UNL A 501 >PHE.A 15 -22.42 43.12 -16.13 -21.94 42.84 -13.35 -22.18 42.98 -14.74 3 0 10.91 -999 ? O3 UNL A 501 >ASN.A 16 -26.10 40.10 -19.83 -26.97 38.38 -20.47 -26.54 39.24 -20.15 2 0 15.42 -999 ? O3 UNL A 501 >GLN.A 17 -21.14 37.43 -20.18 -20.79 35.33 -20.48 -20.96 36.38 -20.33 2 0 10.38 -999 ? NI NI B 500 >HIS.A 18 -24.11 34.39 -14.53 -26.15 34.50 -14.08 -25.13 34.44 -14.30 3 0 9.97 -999 ? O3 UNL A 501 >TRP.A 19 -20.17 31.74 -13.60 -19.81 31.43 -9.70 -19.99 31.58 -11.65 3 0 -5.54 -999 ? O3 UNL A 501s >SER.A 20 -16.94 37.81 -15.35 -17.66 36.66 -17.33 -17.30 37.24 -16.34 2 0 7.70 -999 ? O2 UNL A 501 >PRO.A 21 -14.57 38.71 -11.85 -15.89 39.86 -13.24 -15.23 39.28 -12.54 3 0 4.59 -999 ? O2 UNL A 501 >ARG^A 22 -19.12 43.95 -16.39 -18.89 42.33 -19.05 -19.01 43.14 -17.72 2 0 11.91 -999 ? O3 UNL A 501 >VAL^A 23 -13.76 46.59 -12.44 -11.56 46.71 -12.36 -12.66 46.65 -12.40 3 0 11.75 -999 ? O2 UNL A 501 >ILE^A 24 -17.24 49.44 -10.57 -18.26 48.81 -9.85 -17.75 49.12 -10.21 3 0 13.98 -999 ? O3 UNL A 501 >ALA^A 25 -13.24 51.37 -9.11 -14.04 51.81 -7.90 -13.64 51.59 -8.50 2 0 16.68 -999 ? O2 UNL A 501 >GLU^A 26 -8.72 50.74 -10.22 -6.98 50.60 -11.46 -7.85 50.67 -10.84 2 0 17.21 -999 ? O1 UNL A 501 >MET?A 27 -8.30 52.35 -4.44 -9.61 51.32 -0.51 -8.96 51.84 -2.47 2 0 18.40 -999 ? NI NI A 500 >ASN^A 28 -4.03 52.29 -2.99 -4.46 53.82 -1.58 -4.25 53.05 -2.28 2 0 21.64 -999 ? O8 UNL A 501 >ASP^A 29 -1.97 48.68 -5.61 -1.59 48.09 -3.58 -1.78 48.38 -4.60 2 0 17.60 -999 ? O8 UNL A 501 >TYR^A 30 -6.52 46.75 -2.74 -5.01 45.41 -0.77 -5.76 46.08 -1.76 3 0 14.18 -999 ? NI NI A 500 >GLN^A 31 -8.50 46.65 -9.61 -8.07 45.54 -11.38 -8.29 46.09 -10.50 2 0 12.22 -999 ? O1 UNL A 501 >PHE^A 32 -13.89 48.58 -4.93 -13.10 49.52 -2.44 -13.50 49.05 -3.68 3 0 15.17 -999 ? O6 UNL A 501 >LYS^A 33 -15.21 44.34 -9.09 -10.33 40.68 -9.93 -12.77 42.51 -9.51 2 0 6.75 -999 ? O1 UNL A 501 >LEU^A 34 -19.97 44.64 -10.05 -20.74 46.21 -8.80 -20.35 45.42 -9.43 3 0 11.00 -999 ? O3 UNL A 501 >VAL^A 35 -19.96 40.08 -10.52 -18.23 38.67 -10.36 -19.09 39.37 -10.44 3 0 5.07 -999 ? O3 UNL A 501 >LYS^A 36 -23.22 38.22 -11.22 -27.10 42.11 -14.32 -25.16 40.17 -12.77 2 0 13.62 -999 ? O3 UNL A 501 >VAL^A 37 -22.89 34.57 -10.10 -21.54 34.90 -8.35 -22.22 34.73 -9.22 3 0 5.69 -999 ? O4 UNL A 501 >GLU^A 38 -27.48 30.77 -11.00 -29.27 31.42 -11.97 -28.38 31.10 -11.48 2 0 13.58 -999 ? O4 UNL A 501 >GLY^A 39 -24.29 27.72 -9.96 -23.93 28.36 -9.50 -24.11 28.04 -9.73 1 0 10.58 -999 ? O4 UNL A 501 >GLU^A 40 -21.62 24.32 -7.36 -21.17 22.30 -6.91 -21.40 23.31 -7.13 2 0 13.41 -999 ? O5 UNL A 501 >PHE^A 41 -15.89 29.89 -9.23 -13.80 31.23 -10.57 -14.84 30.56 -9.90 3 0 4.43 -999 ? O6 UNL A 501 >VAL^A 42 -14.35 25.74 -8.85 -13.31 26.12 -10.78 -13.83 25.93 -9.81 3 0 8.39 -999 ? O3 UNL B 501 >TRP^A 43 -13.50 22.06 -5.15 -14.14 23.13 -1.44 -13.82 22.59 -3.30 3 0 11.24 -999 ? NI NI A 500 >HIS^A 44 -10.42 29.74 -6.59 -11.86 31.17 -6.07 -11.14 30.46 -6.33 3 0 3.51 -999 ? NI NI A 500s >GLU^A 45 -4.74 29.00 -3.41 -3.28 27.93 -2.36 -4.01 28.47 -2.88 2 0 10.36 -999 ? NI NI A 500 >HIS^A 46 -7.36 34.56 -4.20 -9.03 34.46 -5.45 -8.19 34.51 -4.82 3 0 3.60 -999 ? NI NI A 500s >ALA^A 47 -1.91 32.47 -2.03 -0.78 31.74 -2.77 -1.35 32.11 -2.40 2 0 11.21 -999 ? NI NI A 500 >ASP^A 48 0.25 36.57 -2.60 1.80 35.17 -3.10 1.02 35.87 -2.85 2 0 13.66 -999 ? NI NI A 500 >THR^A 49 -3.86 38.08 -0.59 -5.01 39.23 -2.09 -4.44 38.66 -1.34 2 0 9.15 -999 ? NI NI A 500 >ASP^A 50 -7.33 39.06 2.72 -6.24 38.54 4.44 -6.78 38.80 3.58 2 0 11.78 -999 ? NI NI A 500 >GLU^A 51 -11.27 37.68 -2.87 -11.55 36.06 -4.24 -11.41 36.87 -3.55 2 0 2.58 -999 ? NI NI A 500s >VAL^A 52 -13.35 40.29 0.45 -13.53 42.11 1.66 -13.44 41.20 1.06 3 0 9.77 -999 ? NI NI A 500 >PHE^A 53 -16.65 36.89 -1.67 -15.43 35.16 -3.52 -16.04 36.03 -2.60 3 0 -4.88 -999 ? O9 UNL A 501s >ILE^A 54 -19.67 43.08 -0.37 -19.51 44.41 0.19 -19.59 43.75 -0.09 3 0 12.65 -999 ? O5 UNL A 501 >VAL^A 55 -23.31 40.22 -1.33 -24.16 38.22 -1.08 -23.73 39.22 -1.20 3 0 11.19 -999 ? O4 UNL A 501 >MET?A 56 -25.54 42.90 -2.93 -22.85 44.88 -3.57 -24.19 43.89 -3.25 2 0 12.89 -999 ? O4 UNL A 501 >GLU^A 57 -30.66 40.65 -5.36 -31.68 41.63 -6.99 -31.17 41.14 -6.17 2 0 16.66 -999 ? O4 UNL A 501 >GLY^A 58 -29.42 36.99 -3.25 -29.03 37.41 -2.68 -29.22 37.20 -2.96 1 0 14.09 -999 ? O4 UNL A 501 >THR^A 59 -27.69 34.28 -1.21 -28.84 33.11 0.20 -28.26 33.70 -0.51 2 0 15.18 -999 ? O4 UNL A 501 >LEU^A 60 -22.96 34.29 -1.85 -21.15 34.21 -3.11 -22.06 34.25 -2.48 3 0 8.22 -999 ? O4 UNL A 501 >GLN^A 61 -24.45 28.77 0.46 -24.87 26.86 1.21 -24.66 27.82 0.83 2 0 14.94 -999 ? O5 UNL A 501 >ILE^A 62 -17.76 30.83 0.39 -16.86 31.94 0.07 -17.31 31.38 0.23 3 0 7.71 -999 ? O9 UNL A 501 >ALA^A 63 -17.50 26.11 0.61 -17.84 24.94 -0.32 -17.67 25.53 0.14 2 0 11.35 -999 ? O9 UNL A 501 >PHE^A 64 -14.11 27.75 3.57 -14.50 30.52 3.27 -14.31 29.13 3.42 3 0 9.64 -999 ? NI NI A 500 >ARG^A 65 -11.31 21.26 0.60 -11.24 20.22 -2.31 -11.28 20.74 -0.85 2 0 13.54 -999 ? NI NI A 500 >ASP^A 66 -13.13 21.60 7.86 -11.47 20.29 7.54 -12.30 20.95 7.70 2 0 18.06 -999 ? NI NI A 500 >GLN^A 67 -15.51 25.95 7.77 -14.84 26.88 9.57 -15.18 26.42 8.67 2 0 16.09 -999 ? NI NI A 500 >ASN^A 68 -20.52 25.94 4.09 -20.33 24.19 2.96 -20.43 25.07 3.52 2 0 14.79 -999 ? O9 UNL A 501 >ILE^A 69 -19.34 31.18 5.43 -17.98 31.75 5.34 -18.66 31.47 5.38 3 0 12.47 -999 ? NI NI A 500 >THR^A 70 -23.66 31.58 3.96 -25.47 30.44 3.99 -24.56 31.01 3.98 2 0 15.83 -999 ? O5 UNL A 501 >LEU^A 71 -22.66 35.85 2.22 -20.71 36.46 2.99 -21.69 36.15 2.61 3 0 12.09 -999 ? O5 UNL A 501 >GLN^A 72 -28.59 35.91 4.30 -29.41 34.33 3.10 -29.00 35.12 3.70 2 0 17.36 -999 ? O4 UNL A 501 >ALA^A 73 -27.64 40.51 0.85 -28.89 40.99 0.13 -28.27 40.75 0.49 2 0 16.31 -999 ? O4 UNL A 501 >GLY^A 74 -25.94 43.18 2.99 -25.72 42.40 2.96 -25.83 42.79 2.97 1 0 17.08 -999 ? O4 UNL A 501 >GLU^A 75 -25.23 39.43 5.59 -25.81 37.58 6.45 -25.52 38.51 6.02 2 0 17.73 -999 ? O5 UNL A 501 >MET?A 76 -19.56 40.44 3.94 -17.28 43.87 5.05 -18.42 42.15 4.49 2 0 15.29 -999 ? NI NI A 500 >TYR^A 77 -16.33 35.63 5.18 -14.69 33.74 6.52 -15.51 34.69 5.85 3 0 11.32 -999 ? NI NI A 500 >VAL^A 78 -12.87 38.18 4.34 -11.61 39.84 5.08 -12.24 39.01 4.71 3 0 10.93 -999 ? NI NI A 500 >ILE^A 79 -11.53 34.40 1.53 -12.01 33.32 0.65 -11.77 33.86 1.09 3 0 5.83 -999 ? NI NI A 500 >PRO^A 80 -8.79 34.01 6.41 -8.52 34.71 4.32 -8.65 34.36 5.36 3 0 10.57 -999 ? NI NI A 500 >LYS^A 81 -4.83 34.38 2.08 1.07 36.18 3.48 -1.88 35.28 2.78 2 0 15.39 -999 ? NI NI A 500 >GLY^A 82 -4.01 30.80 1.13 -4.74 31.01 1.31 -4.37 30.91 1.22 1 0 10.02 -999 ? NI NI A 500 >VAL^A 83 -7.43 29.42 2.14 -8.61 29.78 3.94 -8.02 29.60 3.04 3 0 9.44 -999 ? NI NI A 500 >GLU^A 84 -8.95 25.00 -1.97 -8.55 22.91 -2.17 -8.75 23.96 -2.07 2 0 11.37 -999 ? NI NI A 500 >HIS^A 85 -12.31 30.30 -1.46 -11.30 31.80 -2.50 -11.80 31.05 -1.98 3 0 -3.71 -999 ? NI NI A 500s >LYS^A 86 -15.47 27.35 -3.80 -18.05 22.07 -4.94 -16.76 24.71 -4.37 2 0 12.59 -999 ? O9 UNL A 501 >PRO^A 87 -16.40 31.56 -4.56 -17.55 29.68 -4.14 -16.98 30.62 -4.35 3 0 5.01 -999 ? O9 UNL A 501 >MET?A 88 -21.73 28.77 -5.01 -21.14 24.99 -3.11 -21.43 26.88 -4.06 2 0 11.90 -999 ? O5 UNL A 501 >ALA^A 89 -25.14 30.43 -5.68 -25.05 31.77 -6.39 -25.09 31.10 -6.04 2 0 9.28 -999 ? O4 UNL A 501 >GLU^A 91 -32.22 31.04 -6.12 -33.84 30.68 -7.43 -33.03 30.86 -6.78 2 0 17.80 -999 ? O4 UNL A 501 >GLU^A 92 -29.34 35.51 -11.71 -28.21 37.26 -12.21 -28.77 36.38 -11.96 2 0 12.37 -999 ? O3 UNL A 501 >CYH^A 93 -26.51 36.46 -6.94 -25.24 36.19 -4.54 -25.87 36.33 -5.74 2 0 9.67 -999 ? O4 UNL A 501 >LYS^A 94 -25.05 40.00 -7.28 -29.75 43.38 -9.93 -27.40 41.69 -8.60 2 0 15.78 -999 ? O3 UNL A 501 >ILE^A 95 -21.00 39.10 -5.18 -20.70 37.70 -5.39 -20.85 38.40 -5.29 3 0 6.49 -999 ? O4 UNL A 501 >MET?A 96 -18.77 42.76 -5.20 -18.18 46.94 -4.78 -18.47 44.85 -4.99 2 0 12.82 -999 ? O4 UNL A 501 >ILE^A 97 -14.66 40.37 -5.78 -14.21 38.93 -5.91 -14.44 39.65 -5.84 3 0 5.57 -999 ? O6 UNL A 501 >ILE^A 98 -12.66 44.60 -2.22 -13.07 45.81 -1.59 -12.86 45.21 -1.90 3 0 12.07 -999 ? NI NI A 500 >GLU^A 99 -9.16 41.02 -5.93 -9.80 39.08 -6.56 -9.48 40.05 -6.24 2 0 5.25 -999 ? O8 UNL A 501 >PRO^A 100 -4.36 42.57 -3.30 -5.84 43.39 -4.75 -5.10 42.98 -4.02 3 0 11.50 -999 ? O8 UNL A 501 >ARG^A 101 -4.58 47.11 -11.55 -4.69 48.64 -14.24 -4.64 47.88 -12.90 2 0 16.94 -999 ? O8 UNL B 501 >MET?B 1 9.23 42.03 -11.71 6.75 38.38 -11.21 7.99 40.20 -11.46 2 0 16.91 -999 ? O2 UNL B 501 >LYS^B 4 16.06 35.92 -13.56 19.04 32.73 -13.15 17.55 34.32 -13.35 2 0 18.38 -999 ? O8 UNL C 501 >VAL^B 5 15.87 32.72 -15.68 17.35 31.42 -16.70 16.61 32.07 -16.19 3 0 15.86 -999 ? O8 UNL C 501 >ILE^B 6 11.13 32.12 -15.67 10.12 33.00 -15.45 10.62 32.56 -15.56 3 0 17.26 -999 ? NI NI C 500 >ASN^B 7 13.04 26.56 -14.96 12.96 24.52 -15.56 13.00 25.54 -15.26 2 0 21.23 -999 ? O4 UNL B 501 >PHE^B 8 7.80 27.46 -18.52 7.97 29.60 -20.37 7.88 28.53 -19.45 3 0 16.22 -999 ? O4 UNL B 501 >ASN^B 9 9.35 21.82 -15.13 8.50 20.85 -16.86 8.92 21.34 -15.99 2 0 18.31 -999 ? O4 UNL B 501 >ASP^B 10 11.57 25.21 -11.42 13.29 24.05 -11.82 12.43 24.63 -11.62 2 0 21.87 -999 ? O3 UNL B 501 >LYS^B 11 7.55 27.08 -11.12 10.73 30.88 -9.29 9.14 28.98 -10.20 2 0 19.05 -999 ? O3 UNL B 501 >PHE^B 12 3.82 24.20 -14.02 2.43 25.32 -16.22 3.12 24.76 -15.12 3 0 11.72 -999 ? O4 UNL B 501 >SER^B 13 6.22 22.38 -8.94 8.54 22.75 -8.25 7.38 22.56 -8.60 2 0 18.61 -999 ? O3 UNL B 501 >LEU^B 14 6.38 26.56 -6.51 8.52 26.97 -6.28 7.45 26.77 -6.39 3 0 17.22 -999 ? O3 UNL B 501 >PHE^B 15 1.12 26.37 -8.22 0.96 26.73 -10.99 1.04 26.55 -9.60 3 0 10.31 -999 ? O3 UNL B 501 >ASN^B 16 -0.54 20.90 -5.42 1.37 19.96 -5.37 0.41 20.43 -5.39 2 0 15.92 -999 ? O3 UNL B 501 >GLN^B 17 -5.62 25.66 -5.07 -6.92 24.08 -4.49 -6.27 24.87 -4.78 2 0 10.58 -999 ? NI NI A 500 >HIS^B 18 -6.31 21.69 -9.83 -5.56 19.74 -10.06 -5.94 20.72 -9.94 3 0 10.07 -999 ? O4 UNL B 501 >TRP^B 19 -10.01 24.58 -10.77 -10.45 24.72 -14.67 -10.23 24.65 -12.72 3 0 -5.66 -999 ? O4 UNL B 501s >SER^B 20 -5.29 29.45 -8.99 -6.16 28.33 -7.00 -5.72 28.89 -8.00 2 0 7.34 -999 ? O3 UNL B 501 >PRO^B 21 -4.94 32.01 -12.49 -3.54 31.10 -11.02 -4.24 31.56 -11.76 3 0 4.50 -999 ? O3 UNL B 501 >ARG^B 22 1.52 30.08 -7.30 1.51 29.13 -4.34 1.51 29.61 -5.82 2 0 13.38 -999 ? O3 UNL B 501 >VAL^B 23 2.36 35.20 -11.81 1.93 37.36 -11.88 2.15 36.28 -11.84 3 0 11.82 -999 ? O2 UNL B 501 >ILE^B 24 6.10 32.72 -13.68 5.74 31.57 -14.38 5.92 32.15 -14.03 3 0 13.82 -999 ? O3 UNL B 501 >ALA^B 25 6.87 37.14 -15.10 7.52 36.56 -16.36 7.19 36.85 -15.73 2 0 16.20 -999 ? NI NI C 500 >GLU^B 26 4.89 41.23 -14.04 4.49 42.73 -12.61 4.69 41.98 -13.33 2 0 17.32 -999 ? O2 UNL B 501 >MET?B 27 6.46 42.19 -19.69 5.88 40.68 -23.61 6.17 41.43 -21.65 2 0 11.76 -999 ? NI NI C 500 >ASN^B 28 5.09 46.25 -21.19 6.72 46.35 -22.59 5.91 46.30 -21.89 2 0 12.20 -999 ? NI NI C 500 >ASP^B 29 0.99 47.13 -18.55 0.25 47.24 -20.54 0.62 47.18 -19.55 2 0 17.74 -999 ? O8 UNL B 501 >TYR^B 30 0.56 42.22 -21.45 -1.30 43.26 -23.30 -0.37 42.74 -22.38 3 0 14.40 -999 ? NI NI B 500 >GLN^B 31 0.93 40.29 -14.68 -0.33 40.42 -12.98 0.30 40.35 -13.83 2 0 12.29 -999 ? O2 UNL B 501 >PHE^B 32 4.41 35.76 -19.30 5.18 36.90 -21.75 4.80 36.33 -20.52 3 0 15.14 -999 ? O8 UNL B 501 >LYS^B 33 0.73 33.19 -15.26 -3.92 37.36 -14.25 -1.60 35.28 -14.75 2 0 7.62 -999 ? O1 UNL B 501 >LEU^B 34 2.26 28.75 -14.15 4.04 28.45 -15.39 3.15 28.60 -14.77 3 0 10.93 -999 ? O3 UNL B 501 >VAL^B 35 -2.12 27.40 -13.82 -3.92 28.67 -14.11 -3.02 28.04 -13.96 3 0 4.99 -999 ? O3 UNL B 501 >LYS^B 36 -2.97 23.74 -13.10 1.88 21.34 -9.80 -0.54 22.54 -11.45 2 0 13.45 -999 ? O3 UNL B 501 >VAL^B 37 -6.55 22.87 -14.08 -6.59 24.24 -15.79 -6.57 23.56 -14.93 3 0 5.67 -999 ? O4 UNL B 501 >GLU^B 38 -8.65 17.36 -13.05 -7.51 15.87 -12.01 -8.08 16.61 -12.53 2 0 13.61 -999 ? O4 UNL B 501 >GLY^B 39 -12.56 19.41 -14.41 -12.04 19.95 -14.85 -12.30 19.68 -14.63 1 0 10.83 -999 ? O4 UNL B 501 >GLU^B 40 -16.57 20.69 -17.01 -18.62 20.53 -17.54 -17.60 20.61 -17.28 2 0 13.22 -999 ? O9 UNL B 501 >PHE^B 41 -13.10 28.01 -15.25 -12.43 30.37 -13.89 -12.77 29.19 -14.57 3 0 4.49 -999 ? O6 UNL B 501 >VAL^B 42 -17.48 28.26 -15.77 -17.59 29.31 -13.82 -17.54 28.79 -14.79 3 0 8.22 -999 ? O3 UNL A 501 >TRP^B 43 -21.13 27.73 -19.86 -19.69 27.58 -23.53 -20.41 27.66 -21.69 3 0 11.13 -999 ? O9 UNL B 501 >HIS^B 44 -14.93 33.13 -17.92 -13.09 32.21 -18.35 -14.01 32.67 -18.13 3 0 3.66 -999 ? NI NI B 500s >GLU^B 45 -17.55 38.03 -20.92 -18.24 39.82 -21.84 -17.90 38.93 -21.38 2 0 10.36 -999 ? NI NI B 500 >HIS^B 46 -11.16 37.48 -20.12 -10.81 35.91 -18.78 -10.98 36.70 -19.45 3 0 3.62 -999 ? NI NI B 500s >ALA^B 47 -14.77 42.08 -22.30 -15.86 42.87 -21.58 -15.31 42.48 -21.94 2 0 11.24 -999 ? NI NI B 500 >ASP^B 48 -11.45 45.37 -21.56 -13.20 46.58 -21.19 -12.33 45.98 -21.37 2 0 13.81 -999 ? NI NI B 500 >THR^B 49 -8.79 42.00 -23.68 -7.35 41.26 -22.21 -8.07 41.63 -22.95 2 0 9.20 -999 ? NI NI B 500 >ASP^B 50 -6.66 39.16 -27.02 -7.50 39.99 -28.78 -7.08 39.58 -27.90 2 0 11.91 -999 ? NI NI B 500 >GLU^B 51 -6.87 35.13 -21.40 -8.23 34.18 -20.07 -7.55 34.66 -20.73 2 0 2.73 -999 ? NI NI B 500s >VAL^B 52 -3.78 33.59 -24.63 -1.91 33.99 -25.76 -2.84 33.79 -25.19 3 0 9.65 -999 ? NI NI B 500 >PHE^B 53 -6.03 29.41 -22.59 -8.09 30.12 -20.78 -7.06 29.77 -21.69 3 0 -4.90 -999 ? O9 UNL B 501s >ILE^B 54 0.89 28.57 -23.98 2.07 29.13 -24.65 1.48 28.85 -24.31 3 0 12.73 -999 ? O5 UNL B 501 >VAL^B 55 -0.74 24.23 -23.00 -2.35 22.80 -23.23 -1.55 23.52 -23.12 3 0 11.43 -999 ? O5 UNL B 501 >MET?B 56 2.53 23.08 -21.38 3.60 26.24 -21.21 3.06 24.66 -21.30 2 0 13.15 -999 ? O4 UNL B 501 >GLU^B 57 2.27 17.58 -18.94 3.50 16.94 -17.29 2.89 17.26 -18.12 2 0 16.70 -999 ? O4 UNL B 501 >GLY^B 58 -1.77 17.46 -20.83 -1.51 17.98 -21.43 -1.64 17.72 -21.13 1 0 14.23 -999 ? O4 UNL B 501 >THR^B 59 -4.91 18.25 -22.83 -5.61 16.73 -24.18 -5.26 17.49 -23.51 2 0 15.37 -999 ? O5 UNL B 501 >LEU^B 60 -6.56 22.65 -22.34 -7.26 24.38 -21.22 -6.91 23.52 -21.78 3 0 8.33 -999 ? O5 UNL B 501 >GLN^B 61 -11.46 19.29 -24.18 -13.09 17.95 -23.88 -12.28 18.62 -24.03 2 0 14.33 -999 ? O9 UNL B 501 >ILE^B 62 -11.33 26.34 -24.96 -10.56 27.57 -24.59 -10.95 26.95 -24.78 3 0 7.66 -999 ? O9 UNL B 501 >ALA^B 63 -15.93 25.15 -25.20 -16.96 24.56 -24.23 -16.45 24.86 -24.72 2 0 10.93 -999 ? O9 UNL B 501 >PHE^B 64 -15.12 28.90 -28.22 -12.35 29.34 -27.80 -13.74 29.12 -28.01 3 0 9.78 -999 ? NI NI B 500 >ARG^B 65 -22.78 30.67 -25.43 -23.47 28.99 -22.88 -23.13 29.83 -24.16 2 0 13.82 -999 ? NI NI B 500 >ASP^B 66 -20.13 29.01 -32.84 -18.34 30.13 -32.50 -19.23 29.57 -32.67 2 0 15.27 -999 ? NI NI B 500 >GLN^B 67 -15.72 26.88 -32.33 -13.88 27.20 -33.40 -14.80 27.04 -32.87 2 0 15.33 -999 ? NI NI B 500 >ASN^B 68 -15.70 21.99 -28.52 -17.44 22.26 -27.30 -16.57 22.13 -27.91 2 0 14.37 -999 ? O9 UNL B 501 >ILE^B 69 -10.60 24.56 -29.91 -10.40 26.01 -29.91 -10.50 25.28 -29.91 3 0 12.92 -999 ? NI NI B 500 >THR^B 70 -8.82 20.96 -27.94 -9.26 18.85 -27.58 -9.04 19.91 -27.76 2 0 15.25 -999 ? O9 UNL B 501 >LEU^B 71 -4.97 23.49 -26.52 -5.78 25.46 -26.93 -5.38 24.48 -26.72 3 0 11.73 -999 ? O9 UNL B 501 >GLN^B 72 -3.22 17.89 -28.28 -4.39 16.68 -26.95 -3.81 17.29 -27.62 2 0 17.23 -999 ? O5 UNL B 501 >ALA^B 73 1.10 20.28 -25.18 2.00 19.22 -24.52 1.55 19.75 -24.85 2 0 16.71 -999 ? O4 UNL B 501 >GLY^B 74 3.05 22.71 -27.38 2.24 22.68 -27.31 2.64 22.70 -27.34 1 0 17.36 -999 ? O5 UNL B 501 >GLU^B 75 -0.81 22.25 -29.73 -2.39 21.18 -30.60 -1.60 21.72 -30.17 2 0 17.60 -999 ? O9 UNL B 501 >MET?B 76 -1.77 27.77 -28.11 0.85 31.08 -29.23 -0.46 29.43 -28.67 2 0 15.15 -999 ? NI NI B 500 >TYR^B 77 -7.34 29.20 -29.40 -9.58 29.87 -30.98 -8.46 29.54 -30.19 3 0 11.38 -999 ? NI NI B 500 >VAL^B 78 -5.89 33.43 -28.56 -4.77 35.08 -29.44 -5.33 34.26 -29.00 3 0 10.87 -999 ? NI NI B 500 >ILE^B 79 -9.85 33.65 -25.59 -10.72 32.47 -25.63 -10.29 33.06 -25.61 3 0 6.01 -999 ? NI NI B 500 >PRO^B 80 -11.04 35.88 -30.64 -10.51 36.46 -28.55 -10.77 36.17 -29.59 3 0 10.45 -999 ? NI NI B 500 >LYS^B 81 -11.97 39.91 -26.37 -12.02 46.16 -27.36 -12.00 43.03 -26.86 2 0 15.26 -999 ? NI NI B 500 >GLY^B 82 -15.60 39.37 -25.44 -15.17 38.77 -25.68 -15.39 39.07 -25.56 1 0 9.87 -999 ? NI NI B 500 >VAL^B 83 -15.82 35.78 -26.77 -15.12 34.80 -28.61 -15.47 35.29 -27.69 3 0 9.64 -999 ? NI NI B 500 >GLU^B 84 -19.58 32.94 -22.66 -21.71 32.91 -22.41 -20.64 32.93 -22.54 2 0 11.37 -999 ? NI NI B 500 >HIS^B 85 -13.45 31.57 -23.00 -12.41 33.02 -21.92 -12.93 32.30 -22.46 3 0 -3.71 -999 ? NI NI B 500s >LYS^B 86 -15.35 27.56 -20.82 -19.85 23.70 -19.59 -17.60 25.63 -20.20 2 0 11.96 -999 ? O9 UNL B 501 >PRO^B 87 -11.12 27.92 -19.62 -12.51 26.30 -20.34 -11.81 27.11 -19.98 3 0 -4.37 -999 ? O9 UNL B 501s >MET?B 88 -12.11 22.08 -19.31 -16.03 21.34 -20.88 -14.07 21.71 -20.09 2 0 11.38 -999 ? O9 UNL B 501 >ALA^B 89 -9.55 19.32 -18.51 -8.29 19.84 -17.81 -8.92 19.58 -18.16 2 0 9.61 -999 ? O4 UNL B 501 >GLU^B 92 -3.19 18.73 -12.96 -1.76 18.54 -11.44 -2.48 18.63 -12.20 2 0 12.72 -999 ? O4 UNL B 501 >CYH^B 93 -3.46 20.09 -17.31 -3.95 21.30 -19.74 -3.71 20.70 -18.53 2 0 9.78 -999 ? O4 UNL B 501 >LYS^B 94 -0.53 22.56 -17.00 2.42 18.52 -14.32 0.94 20.54 -15.66 2 0 14.71 -999 ? O4 UNL B 501 >ILE^B 95 -2.67 26.11 -19.13 -4.13 25.98 -18.89 -3.40 26.05 -19.01 3 0 6.52 -999 ? O4 UNL B 501 >MET?B 96 0.22 29.31 -19.18 4.08 31.11 -19.56 2.15 30.21 -19.37 2 0 12.78 -999 ? O4 UNL B 501 >ILE^B 97 -3.23 32.56 -18.63 -4.73 32.55 -18.53 -3.98 32.55 -18.58 3 0 5.73 -999 ? O8 UNL B 501 >ILE^B 98 0.20 35.80 -22.03 1.55 35.79 -22.59 0.88 35.79 -22.31 3 0 11.89 -999 ? O8 UNL B 501 >GLU^B 99 -4.21 37.95 -18.21 -5.93 36.86 -17.54 -5.07 37.41 -17.87 2 0 5.50 -999 ? O8 UNL B 501 >PRO^B 100 -4.24 43.02 -20.92 -2.97 41.88 -19.47 -3.61 42.45 -20.20 3 0 11.67 -999 ? O8 UNL B 501 >ARG^B 101 -0.24 46.66 -14.95 2.79 47.29 -14.69 1.28 46.97 -14.82 2 0 19.31 -999 ? O8 UNL B 501 >MET?C 1 -4.84 38.58 -36.77 -1.13 36.32 -37.14 -2.99 37.45 -36.96 2 0 17.06 -999 ? O2 UNL C 501 >THR^C 3 -5.71 32.51 -35.84 -4.09 33.22 -34.49 -4.90 32.87 -35.16 2 0 16.27 -999 ? NI NI B 500 >VAL^C 5 -5.17 26.20 -32.96 -5.67 24.35 -31.93 -5.42 25.28 -32.45 3 0 15.92 -999 ? NI NI B 500 >ILE^C 6 -0.98 28.41 -32.92 -0.64 29.72 -33.18 -0.81 29.07 -33.05 3 0 17.16 -999 ? NI NI B 500 >ASN^C 7 0.61 22.70 -33.60 1.86 21.10 -32.95 1.23 21.90 -33.27 2 0 21.31 -999 ? O5 UNL B 501 >PHE^C 8 4.49 26.42 -30.10 3.09 28.10 -28.35 3.79 27.26 -29.23 3 0 16.46 -999 ? O4 UNL C 501 >ASN^C 9 6.00 20.76 -33.43 7.37 19.46 -34.43 6.69 20.11 -33.93 2 0 19.91 -999 ? O4 UNL C 501 >ASP^C 10 2.40 22.41 -37.12 1.57 22.80 -39.06 1.98 22.61 -38.09 2 0 21.16 -999 ? O3 UNL C 501 >LYS^C 11 4.79 26.18 -37.41 -0.15 28.05 -38.84 2.32 27.11 -38.13 2 0 19.28 -999 ? O3 UNL C 501 >PHE^C 12 9.52 25.93 -34.69 9.94 27.69 -32.51 9.73 26.81 -33.60 3 0 12.32 -999 ? O4 UNL C 501 >SER^C 13 8.39 22.94 -39.82 6.18 21.97 -40.19 7.29 22.45 -40.01 2 0 19.33 -999 ? O3 UNL C 501 >LEU^C 14 5.98 26.47 -42.16 3.89 25.77 -42.27 4.93 26.12 -42.21 3 0 17.82 -999 ? O3 UNL C 501 >PHE^C 15 10.37 29.13 -40.56 10.36 29.62 -37.77 10.37 29.38 -39.17 3 0 11.09 -999 ? O3 UNL C 501 >ASN^C 16 14.97 25.68 -43.22 14.11 23.71 -43.08 14.54 24.70 -43.15 2 0 16.54 -999 ? O3 UNL C 501 >GLN^C 17 15.34 32.79 -43.25 17.10 33.00 -44.42 16.22 32.89 -43.83 2 0 10.30 -999 ? NI NI D 500 >HIS^C 18 18.87 29.86 -38.85 19.29 27.83 -38.60 19.08 28.84 -38.73 3 0 10.27 -999 ? O3 UNL C 501 >TRP^C 19 20.48 34.38 -37.92 20.73 34.93 -34.03 20.60 34.66 -35.97 3 0 -5.70 -999 ? O4 UNL C 501s >SER^C 20 13.82 35.86 -39.55 15.19 35.65 -41.53 14.51 35.75 -40.54 2 0 7.74 -999 ? O3 UNL C 501 >PRO^C 21 12.13 37.65 -36.00 11.47 36.11 -37.50 11.80 36.88 -36.75 3 0 4.84 -999 ? O2 UNL C 501 >ARG^C 22 7.34 32.87 -41.18 6.63 30.35 -42.93 6.98 31.61 -42.06 2 0 14.73 -999 ? O3 UNL C 501 >VAL^C 23 4.45 36.07 -36.61 3.68 38.11 -36.48 4.07 37.09 -36.54 3 0 11.78 -999 ? O2 UNL C 501 >ILE^C 24 2.74 31.89 -34.87 3.71 31.07 -34.24 3.23 31.48 -34.56 3 0 14.10 -999 ? O3 UNL C 501 >ALA^C 25 -0.37 35.03 -33.26 -0.62 34.19 -32.01 -0.49 34.61 -32.63 2 0 16.01 -999 ? NI NI B 500 >GLU^C 26 -0.86 39.65 -34.20 -1.31 41.01 -35.78 -1.08 40.33 -34.99 2 0 17.04 -999 ? O2 UNL C 501 >MET?C 27 -2.85 39.34 -28.62 -1.58 38.36 -24.70 -2.22 38.85 -26.66 2 0 11.69 -999 ? NI NI B 500 >ASN^C 28 -4.09 43.46 -27.06 -5.41 42.55 -25.64 -4.75 43.01 -26.35 2 0 12.40 -999 ? NI NI B 500 >ASP^C 29 -1.17 46.50 -29.69 -0.67 47.00 -27.66 -0.92 46.75 -28.68 2 0 17.35 -999 ? O9 UNL C 501 >TYR^C 30 1.96 42.64 -26.79 2.85 44.50 -24.85 2.40 43.57 -25.82 3 0 14.12 -999 ? O9 UNL C 501 >GLN^C 31 2.75 41.04 -33.61 3.72 41.84 -35.32 3.23 41.44 -34.47 2 0 12.23 -999 ? O1 UNL C 501 >PHE^C 32 2.42 35.23 -29.17 1.15 35.75 -26.73 1.79 35.49 -27.95 3 0 15.06 -999 ? O9 UNL C 501 >LYS^C 33 6.99 35.26 -33.22 8.85 41.10 -33.47 7.92 38.18 -33.35 2 0 6.87 -999 ? O1 UNL C 501 >LEU^C 34 8.16 30.76 -34.40 6.82 29.54 -33.15 7.49 30.15 -33.77 3 0 11.21 -999 ? O3 UNL C 501 >VAL^C 35 12.51 32.15 -34.81 13.32 34.21 -34.56 12.91 33.18 -34.69 3 0 5.29 -999 ? O3 UNL C 501 >LYS^C 36 15.26 29.63 -35.58 12.74 24.72 -38.67 14.00 27.18 -37.13 2 0 13.92 -999 ? O3 UNL C 501 >VAL^C 37 18.69 31.01 -34.60 17.98 32.22 -32.92 18.33 31.62 -33.76 3 0 5.81 -999 ? O4 UNL C 501 >GLU^C 38 23.57 27.84 -35.67 23.52 26.11 -36.93 23.55 26.98 -36.30 2 0 13.64 -999 ? O4 UNL C 501 >GLY^C 39 25.64 31.78 -34.29 24.90 31.90 -33.83 25.27 31.84 -34.06 1 0 10.64 -999 ? O4 UNL C 501 >GLU^C 40 28.00 35.12 -31.41 29.70 36.20 -30.67 28.85 35.66 -31.04 2 0 13.27 -999 ? O5 UNL C 501 >PHE^C 41 21.01 39.16 -33.13 19.07 40.77 -34.40 20.04 39.97 -33.76 3 0 4.39 -999 ? O6 UNL C 501 >VAL^C 42 24.60 41.78 -32.58 24.02 42.72 -34.49 24.31 42.25 -33.53 3 0 8.26 -999 ? O3 UNL D 501 >TRP^C 43 27.99 43.38 -28.61 26.85 42.24 -25.02 27.42 42.81 -26.81 3 0 11.18 -999 ? O8 UNL C 501 >HIS^C 44 19.70 44.35 -30.38 18.70 42.58 -29.87 19.20 43.47 -30.13 3 0 3.44 -999 ? NI NI C 500s >GLU^C 45 18.73 49.92 -27.17 19.08 51.63 -26.03 18.90 50.78 -26.60 2 0 10.28 -999 ? NI NI C 500 >HIS^C 46 14.14 45.77 -28.18 14.84 44.27 -29.45 14.49 45.02 -28.81 3 0 3.46 -999 ? NI NI C 500s >ALA^C 47 14.43 51.46 -25.74 14.85 52.82 -26.36 14.64 52.14 -26.05 2 0 11.09 -999 ? NI NI C 500 >ASP^C 48 9.85 52.30 -26.46 10.72 54.20 -26.90 10.28 53.25 -26.68 2 0 13.47 -999 ? NI NI C 500 >THR^C 49 9.65 47.93 -24.51 8.87 46.57 -26.07 9.26 47.25 -25.29 2 0 9.12 -999 ? NI NI C 500 >ASP^C 50 9.68 44.27 -21.34 9.92 45.44 -19.59 9.80 44.85 -20.47 2 0 11.69 -999 ? NI NI C 500 >GLU^C 51 12.40 40.95 -26.86 13.90 41.41 -28.29 13.15 41.18 -27.58 2 0 2.59 -999 ? NI NI C 500s >VAL^C 52 10.41 38.10 -23.83 8.70 37.34 -22.59 9.56 37.72 -23.21 3 0 9.81 -999 ? NI NI C 500 >PHE^C 53 14.65 36.00 -25.97 15.86 37.77 -27.75 15.26 36.88 -26.86 3 0 -4.74 -999 ? O8 UNL C 501s >ILE^C 54 9.53 31.32 -24.67 8.20 31.11 -24.06 8.87 31.22 -24.36 3 0 12.64 -999 ? O5 UNL C 501 >VAL^C 55 13.30 28.64 -25.66 15.42 28.29 -25.44 14.36 28.47 -25.55 3 0 11.45 -999 ? O4 UNL C 501 >MET?C 56 11.23 25.88 -27.32 8.60 27.95 -27.39 9.91 26.91 -27.35 2 0 13.23 -999 ? O4 UNL C 501 >GLU^C 57 14.53 21.54 -29.89 13.90 20.40 -31.56 14.22 20.97 -30.72 2 0 16.91 -999 ? O4 UNL C 501 >GLY^C 58 17.92 23.78 -27.93 17.42 24.01 -27.31 17.67 23.90 -27.62 1 0 14.21 -999 ? O4 UNL C 501 >THR^C 59 20.07 26.12 -25.83 21.48 25.21 -24.45 20.78 25.67 -25.14 2 0 15.31 -999 ? O4 UNL C 501 >LEU^C 60 18.88 30.72 -26.23 18.42 32.51 -27.39 18.65 31.62 -26.81 3 0 8.30 -999 ? O5 UNL C 501 >GLN^C 61 24.84 30.90 -24.05 26.94 31.04 -23.79 25.89 30.97 -23.92 2 0 14.77 -999 ? O5 UNL C 501 >ILE^C 62 20.66 36.45 -23.50 19.32 36.99 -23.84 19.99 36.72 -23.67 3 0 7.67 -999 ? O8 UNL C 501 >ALA^C 63 25.04 38.15 -23.43 26.17 38.31 -24.44 25.60 38.23 -23.93 2 0 10.81 -999 ? O8 UNL C 501 >PHE^C 64 22.37 40.76 -20.31 19.83 39.67 -20.68 21.10 40.22 -20.50 3 0 9.71 -999 ? NI NI C 500 >ARG^C 65 28.14 45.48 -22.97 29.04 45.69 -25.93 28.59 45.59 -24.45 2 0 13.49 -999 ? NI NI C 500 >ASP^C 66 26.78 43.37 -15.84 24.69 43.22 -16.05 25.73 43.29 -15.94 2 0 15.25 -999 ? NI NI C 500 >GLN^C 67 23.83 39.57 -16.91 22.00 39.99 -15.79 22.91 39.78 -16.35 2 0 14.30 -999 ? NI NI C 500 >ASN^C 68 27.00 35.10 -20.21 28.30 36.11 -21.54 27.65 35.60 -20.88 2 0 14.60 -999 ? O8 UNL C 501 >ILE^C 69 21.34 34.99 -19.26 20.65 34.79 -18.03 21.00 34.89 -18.64 3 0 13.00 -999 ? O8 UNL C 501 >THR^C 70 21.83 30.54 -20.57 23.31 28.99 -20.83 22.57 29.76 -20.70 2 0 15.64 -999 ? O5 UNL C 501 >LEU^C 71 17.33 30.42 -22.11 16.22 32.06 -21.28 16.77 31.24 -21.69 3 0 12.07 -999 ? O8 UNL C 501 >GLN^C 72 18.87 24.69 -20.30 20.45 24.25 -21.67 19.66 24.47 -20.99 2 0 17.41 -999 ? O4 UNL C 501 >ALA^C 73 14.07 24.45 -23.51 13.96 23.10 -24.26 14.01 23.77 -23.89 2 0 16.56 -999 ? O4 UNL C 501 >GLY^C 74 11.12 25.24 -21.21 11.79 25.70 -21.28 11.46 25.47 -21.24 1 0 17.41 -999 ? O5 UNL C 501 >GLU^C 75 14.57 27.01 -18.77 16.46 26.86 -17.82 15.51 26.94 -18.30 2 0 17.80 -999 ? O5 UNL C 501 >MET?C 76 12.10 32.12 -20.40 8.13 33.38 -19.35 10.12 32.75 -19.87 2 0 15.24 -999 ? NI NI C 500 >TYR^C 77 16.00 36.32 -19.19 17.56 37.94 -17.52 16.78 37.13 -18.35 3 0 11.54 -999 ? NI NI C 500 >VAL^C 78 12.38 39.11 -19.89 10.53 39.84 -18.93 11.45 39.47 -19.41 3 0 10.88 -999 ? NI NI C 500 >ILE^C 79 15.40 41.73 -22.86 16.74 41.24 -22.87 16.07 41.49 -22.86 3 0 5.94 -999 ? NI NI C 500 >PRO^C 80 15.32 43.98 -17.68 14.38 44.22 -19.71 14.85 44.10 -18.70 3 0 10.37 -999 ? NI NI C 500 >LYS^C 81 13.58 47.90 -21.79 9.64 52.54 -20.13 11.61 50.22 -20.96 2 0 15.12 -999 ? NI NI C 500 >GLY^C 82 16.77 49.76 -22.67 16.76 49.00 -22.50 16.76 49.38 -22.58 1 0 9.80 -999 ? NI NI C 500 >VAL^C 83 19.00 46.83 -21.63 19.01 45.66 -19.76 19.01 46.24 -20.70 3 0 9.45 -999 ? NI NI C 500 >GLU^C 84 23.61 46.84 -25.70 25.48 47.83 -25.82 24.55 47.33 -25.76 2 0 11.17 -999 ? NI NI C 500 >HIS^C 85 19.39 42.05 -25.45 17.71 42.76 -26.48 18.55 42.40 -25.96 3 0 -3.57 -999 ? NI NI C 500s >LYS^C 86 23.23 39.88 -27.74 29.07 39.46 -28.74 26.15 39.67 -28.24 2 0 12.15 -999 ? O8 UNL C 501 >PRO^C 87 19.52 37.75 -28.59 21.65 37.22 -28.18 20.59 37.48 -28.38 3 0 4.71 -999 ? O8 UNL C 501 >MET?C 88 23.60 33.62 -29.48 27.14 35.04 -27.47 25.37 34.33 -28.47 2 0 11.61 -999 ? O8 UNL C 501 >ALA^C 89 23.21 29.87 -30.08 21.87 29.53 -30.75 22.54 29.70 -30.42 2 0 9.46 -999 ? O4 UNL C 501 >GLU^C 91 24.96 23.00 -31.98 24.95 21.00 -31.36 24.95 22.00 -31.67 2 0 18.19 -999 ? O4 UNL C 501 >GLU^C 92 18.25 25.70 -35.58 17.27 24.69 -37.12 17.76 25.20 -36.35 2 0 13.13 -999 ? O4 UNL C 501 >CYH^C 93 17.89 26.96 -31.34 17.57 28.16 -28.82 17.73 27.56 -30.08 2 0 9.80 -999 ? O4 UNL C 501 >LYS^C 94 14.08 27.30 -31.73 12.35 21.88 -34.36 13.22 24.59 -33.04 2 0 15.82 -999 ? O4 UNL C 501 >ILE^C 95 13.76 31.42 -29.54 14.98 32.17 -29.76 14.37 31.79 -29.65 3 0 6.50 -999 ? O4 UNL C 501 >MET?C 96 9.54 32.38 -29.42 5.37 31.63 -28.96 7.45 32.00 -29.19 2 0 12.98 -999 ? O4 UNL C 501 >ILE^C 97 10.60 37.06 -29.88 11.76 37.92 -30.10 11.18 37.49 -29.99 3 0 5.59 -999 ? O6 UNL C 501 >ILE^C 98 5.96 37.56 -26.38 4.88 36.83 -25.80 5.42 37.19 -26.09 3 0 11.77 -999 ? O9 UNL C 501 >GLU^C 99 8.37 42.03 -29.89 10.43 42.03 -30.41 9.40 42.03 -30.15 2 0 5.04 -999 ? O9 UNL C 501 >PRO^C 100 5.43 46.08 -27.19 5.05 44.45 -28.70 5.24 45.26 -27.95 3 0 11.29 -999 ? O9 UNL C 501 >ARG^C 101 1.26 44.94 -35.62 -0.02 44.20 -38.35 0.62 44.57 -36.98 2 0 16.55 -999 ? O8 UNL D 501 >GLY^D 0 2.71 74.20 -33.90 3.51 73.94 -34.07 3.11 74.07 -33.99 1 0 19.68 -999 ? NI NI E 500 >MET?D 1 3.12 72.15 -37.11 0.03 71.63 -39.73 1.58 71.89 -38.42 2 0 13.22 -999 ? NI NI E 500 >GLN^D 2 8.85 74.82 -37.58 9.46 74.58 -39.63 9.16 74.70 -38.61 2 0 15.54 -999 ? O3 GOL E 502 >THR^D 3 7.35 70.98 -34.38 5.75 71.31 -32.85 6.55 71.14 -33.61 2 0 19.85 -999 ? O3 GOL D 502 >LYS^D 4 6.60 67.99 -36.72 0.98 69.01 -36.01 3.79 68.50 -36.36 2 0 16.18 -999 ? NI NI E 500 >VAL^D 5 9.55 68.83 -39.10 10.28 70.53 -40.28 9.91 69.68 -39.69 3 0 12.59 -999 ? O3 GOL E 502 >ILE^D 6 11.77 64.52 -39.07 11.11 63.70 -39.09 11.44 64.11 -39.08 3 0 10.58 -999 ? O3 GOL D 502 >ASN^D 7 16.40 68.04 -38.44 18.35 68.59 -39.10 17.37 68.31 -38.77 2 0 6.63 -999 ? O3 GOL D 502 >PHE^D 8 17.14 62.80 -41.97 14.99 62.37 -43.72 16.07 62.59 -42.85 3 0 5.16 -999 ? C3 GOL E 502 >ASN^D 9 21.90 66.25 -38.38 23.36 65.98 -39.92 22.63 66.12 -39.15 2 0 -3.45 -999 ? C2 GOL D 502s >ASP^D 10 17.75 66.92 -34.87 16.77 66.95 -32.91 17.26 66.94 -33.89 2 0 10.75 -999 ? O2 GOL D 502 >LYS^D 11 17.56 62.53 -34.61 12.64 63.90 -33.09 15.10 63.21 -33.85 2 0 12.50 -999 ? O2 GOL D 502 >PHE^D 12 21.40 59.92 -37.55 20.65 58.24 -39.69 21.02 59.08 -38.62 3 0 -4.40 -999 ? O2 GOL D 502s >SER^D 13 22.49 62.85 -32.38 21.49 65.05 -32.20 21.99 63.95 -32.29 2 0 9.28 -999 ? O2 GOL D 502 >LEU^D 14 18.37 61.47 -30.02 16.98 63.14 -29.77 17.67 62.31 -29.89 3 0 12.08 -999 ? O2 GOL D 502 >PHE^D 15 20.23 56.79 -31.52 19.90 56.35 -34.27 20.06 56.57 -32.89 3 0 10.37 -999 ? O2 GOL D 502 >ASN^D 16 25.99 56.65 -29.18 26.49 58.73 -29.42 26.24 57.69 -29.30 2 0 12.72 -999 ? O1 GOL D 502 >GLN^D 17 22.12 50.60 -28.79 23.71 49.50 -27.92 22.92 50.05 -28.35 2 0 10.47 -999 ? NI NI C 500 >HIS^D 18 26.62 50.94 -33.33 28.19 52.22 -33.83 27.40 51.58 -33.58 3 0 10.34 -999 ? O3 UNL D 501 >TRP^D 19 24.92 46.40 -34.51 24.62 45.96 -38.40 24.77 46.18 -36.45 3 0 -5.73 -999 ? O4 UNL D 501s >SER^D 20 18.78 49.58 -32.67 19.87 48.86 -30.70 19.32 49.22 -31.68 2 0 7.69 -999 ? O3 UNL D 501 >PRO^D 21 16.36 49.14 -36.20 16.78 50.78 -34.71 16.57 49.96 -35.45 3 0 4.66 -999 ? O2 UNL D 501 >ARG^D 22 15.96 54.83 -30.96 18.39 53.73 -29.32 17.17 54.28 -30.14 2 0 11.16 -999 ? O3 UNL D 501 >VAL^D 23 11.26 55.20 -35.42 9.32 54.12 -35.50 10.29 54.66 -35.46 3 0 11.74 -999 ? O2 UNL D 501 >ILE^D 24 12.56 59.53 -37.21 13.79 59.61 -37.86 13.18 59.57 -37.53 3 0 10.09 -999 ? O2 GOL D 502 >ALA^D 25 8.11 59.02 -38.59 8.43 59.88 -39.81 8.27 59.45 -39.20 2 0 12.89 -999 ? C3 GOL E 502 >GLU^D 26 4.80 56.00 -37.47 3.47 55.06 -36.16 4.13 55.53 -36.81 2 0 17.19 -999 ? O2 UNL D 501 >MET?D 27 3.35 57.15 -43.12 4.88 57.16 -47.12 4.12 57.16 -45.12 2 0 11.65 -999 ? NI NI E 500 >ASN^D 28 -0.23 54.70 -44.56 -0.80 56.24 -45.91 -0.51 55.47 -45.23 2 0 12.33 -999 ? NI NI E 500 >ASP^D 29 0.26 50.45 -42.04 0.22 49.82 -44.09 0.24 50.13 -43.06 2 0 17.35 -999 ? O8 UNL D 501 >TYR^D 30 4.99 51.63 -45.05 4.47 49.65 -46.98 4.73 50.64 -46.01 3 0 14.20 -999 ? O8 UNL D 501 >GLN^D 31 6.74 52.43 -38.25 7.04 51.23 -36.54 6.89 51.83 -37.40 2 0 12.17 -999 ? O1 UNL D 501 >PHE^D 32 10.12 57.17 -42.86 8.74 57.56 -45.27 9.43 57.37 -44.07 3 0 11.10 -999 ? C3 GOL E 502 >LYS^D 33 13.65 54.25 -38.83 11.51 48.59 -38.59 12.58 51.42 -38.71 2 0 6.78 -999 ? O1 UNL D 501 >LEU^D 34 17.44 56.96 -37.65 17.22 58.75 -38.86 17.33 57.85 -38.25 3 0 7.29 -999 ? O2 GOL D 502 >VAL^D 35 19.97 53.16 -37.32 19.21 51.07 -37.71 19.59 52.12 -37.52 3 0 5.18 -999 ? O3 UNL D 501 >LYS^D 36 23.70 53.44 -36.55 24.81 58.83 -33.42 24.26 56.13 -34.98 2 0 8.91 -999 ? O1 GOL D 502 >VAL^D 37 25.55 50.28 -37.74 24.21 49.87 -39.46 24.88 50.07 -38.60 3 0 5.96 -999 ? O4 UNL D 501 >GLU^D 38 31.45 49.71 -36.84 32.64 51.03 -35.68 32.04 50.37 -36.26 2 0 13.89 -999 ? O4 UNL D 501 >GLY^D 39 30.50 45.43 -38.18 29.84 45.81 -38.61 30.17 45.62 -38.40 1 0 10.76 -999 ? O4 UNL D 501 >GLU^D 40 30.25 41.50 -40.70 31.06 39.70 -41.45 30.65 40.60 -41.08 2 0 13.42 -999 ? O4 UNL D 501 >PHE^D 41 22.13 42.50 -39.00 19.63 42.47 -37.67 20.88 42.48 -38.34 3 0 4.43 -999 ? O6 UNL D 501 >VAL^D 42 23.20 38.21 -39.63 22.17 37.90 -37.66 22.68 38.06 -38.64 3 0 8.14 -999 ? O3 UNL C 501 >TRP^D 43 24.75 34.93 -43.37 24.83 36.54 -46.95 24.79 35.74 -45.16 3 0 11.21 -999 ? NI NI D 500 >HIS^D 44 17.84 39.30 -41.71 18.28 41.29 -42.19 18.06 40.30 -41.95 3 0 3.52 -999 ? NI NI D 500s >GLU^D 45 14.32 35.35 -45.49 12.22 34.99 -45.26 13.27 35.17 -45.37 2 0 9.56 -999 ? NI NI D 500 >HIS^D 46 12.58 41.68 -43.81 14.02 42.39 -42.45 13.30 42.04 -43.13 3 0 3.57 -999 ? NI NI D 500s >ALA^D 47 9.16 37.10 -46.36 8.62 35.78 -45.73 8.89 36.44 -46.04 2 0 11.23 -999 ? NI NI D 500 >ASP^D 48 5.12 39.27 -45.68 4.60 37.23 -45.35 4.86 38.25 -45.52 2 0 13.62 -999 ? NI NI D 500 >THR^D 49 7.73 42.88 -47.50 8.02 44.43 -45.93 7.87 43.66 -46.72 2 0 9.11 -999 ? NI NI D 500 >ASP^D 50 10.11 45.67 -50.72 9.33 44.71 -52.41 9.72 45.19 -51.56 2 0 11.79 -999 ? NI NI D 500 >GLU^D 51 14.15 46.57 -45.17 15.21 45.25 -43.90 14.68 45.91 -44.54 2 0 2.56 -999 ? NI NI D 500s >VAL^D 52 14.41 50.05 -48.20 13.53 51.71 -49.38 13.97 50.88 -48.79 3 0 9.80 -999 ? NI NI D 500 >PHE^D 53 18.99 49.01 -46.24 18.81 46.80 -44.55 18.90 47.91 -45.39 3 0 -4.80 -999 ? O9 UNL D 501s >ILE^D 54 17.97 55.88 -47.43 17.06 56.89 -48.04 17.52 56.38 -47.74 3 0 5.42 -999 ? O1 GOL E 502 >VAL^D 55 22.57 55.59 -46.48 24.39 54.47 -46.73 23.48 55.03 -46.60 3 0 6.41 -999 ? O1 GOL E 502 >MET?D 56 22.78 59.07 -44.86 19.44 59.05 -44.77 21.11 59.06 -44.81 2 0 3.98 -999 ? C2 GOL E 502 >GLU^D 57 28.07 60.35 -42.33 28.28 61.59 -40.61 28.18 60.97 -41.47 2 0 -3.92 -999 ? O1 GOL D 502s >GLY^D 58 29.29 56.51 -44.38 28.74 56.63 -44.96 29.02 56.57 -44.67 1 0 8.62 -999 ? O1 GOL D 502 >THR^D 59 29.51 53.36 -46.47 31.14 53.14 -47.86 30.33 53.25 -47.17 2 0 12.74 -999 ? O1 GOL E 502 >LEU^D 60 25.72 50.57 -46.06 24.30 49.36 -44.94 25.01 49.97 -45.50 3 0 8.52 -999 ? O4 UNL D 501 >GLN^D 61 30.28 46.86 -47.85 31.96 45.66 -47.39 31.12 46.26 -47.62 2 0 14.46 -999 ? O5 UNL D 501 >ILE^D 62 23.44 44.90 -48.60 22.05 45.31 -48.25 22.75 45.10 -48.42 3 0 7.75 -999 ? O9 UNL D 501 >ALA^D 63 25.86 40.85 -48.72 26.66 40.03 -47.74 26.26 40.44 -48.23 2 0 11.05 -999 ? O9 UNL D 501 >PHE^D 64 22.23 40.36 -51.86 20.92 42.81 -51.39 21.58 41.58 -51.63 3 0 9.82 -999 ? NI NI D 500 >ARG^D 65 23.32 33.33 -48.64 23.55 32.47 -45.71 23.43 32.90 -47.17 2 0 13.01 -999 ? NI NI D 500 >ASP^D 66 24.42 35.01 -55.90 22.95 36.57 -56.08 23.69 35.79 -55.99 2 0 15.74 -999 ? NI NI D 500 >GLN^D 67 24.94 39.70 -55.98 24.17 40.21 -57.90 24.56 39.96 -56.94 2 0 16.70 -999 ? NI NI D 500 >ASN^D 68 28.88 42.10 -51.97 29.05 40.76 -50.31 28.96 41.43 -51.14 2 0 14.06 -999 ? O9 UNL D 501 >ILE^D 69 25.02 45.97 -53.55 23.58 45.70 -53.58 24.30 45.83 -53.57 3 0 12.98 -999 ? O9 UNL D 501 >THR^D 70 27.94 48.85 -51.72 30.08 49.16 -51.52 29.01 49.00 -51.62 2 0 15.07 -999 ? O1 GOL E 502 >LEU^D 71 24.53 51.83 -50.15 22.89 50.47 -50.64 23.71 51.15 -50.39 3 0 10.13 -999 ? O1 GOL E 502 >GLN^D 72 29.39 55.30 -51.90 30.94 54.70 -50.57 30.16 55.00 -51.23 2 0 11.92 -999 ? O1 GOL E 502 >ALA^D 73 25.77 58.49 -48.66 26.51 59.65 -47.96 26.14 59.07 -48.31 2 0 5.75 -999 ? O1 GOL E 502 >GLY^D 74 22.96 59.67 -50.93 23.17 58.89 -50.85 23.06 59.28 -50.89 1 0 -3.53 -999 ? O1 GOL E 502s >GLU^D 75 24.43 56.18 -53.49 26.03 55.10 -54.31 25.23 55.64 -53.90 2 0 9.69 -999 ? O1 GOL E 502 >MET?D 76 19.40 53.66 -51.69 15.49 55.22 -52.79 17.44 54.44 -52.24 2 0 8.86 -999 ? O1 GOL E 502 >TYR^D 77 19.64 47.88 -52.99 19.54 45.51 -54.55 19.59 46.70 -53.77 3 0 11.42 -999 ? NI NI D 500 >VAL^D 78 15.19 48.08 -52.21 13.25 48.68 -53.05 14.22 48.38 -52.63 3 0 10.94 -999 ? NI NI D 500 >ILE^D 79 16.03 44.11 -49.35 17.41 43.58 -49.38 16.72 43.85 -49.36 3 0 6.10 -999 ? NI NI D 500 >PRO^D 80 14.30 42.50 -54.50 13.56 42.81 -52.41 13.93 42.66 -53.46 3 0 10.54 -999 ? NI NI D 500 >LYS^D 81 10.75 40.37 -50.19 4.75 39.03 -51.72 7.75 39.70 -50.96 2 0 15.18 -999 ? NI NI D 500 >GLY^D 82 12.10 36.92 -49.39 12.58 37.51 -49.55 12.34 37.22 -49.47 1 0 9.89 -999 ? NI NI D 500 >VAL^D 83 15.68 37.78 -50.46 16.31 38.78 -52.32 15.99 38.28 -51.39 3 0 9.51 -999 ? NI NI D 500 >GLU^D 84 18.32 34.52 -46.77 19.60 32.92 -46.28 18.96 33.72 -46.53 2 0 11.13 -999 ? NI NI D 500 >HIS^D 85 18.96 41.31 -46.67 17.22 41.79 -45.61 18.09 41.55 -46.14 3 0 -3.61 -999 ? NI NI D 500s >LYS^D 86 23.38 40.63 -44.42 28.32 37.47 -43.17 25.85 39.05 -43.79 2 0 12.37 -999 ? O9 UNL D 501 >PRO^D 87 21.82 44.61 -43.51 23.80 43.70 -43.98 22.81 44.16 -43.74 3 0 4.96 -999 ? O9 UNL D 501 >MET?D 88 27.73 45.20 -42.96 29.55 41.86 -44.78 28.64 43.53 -43.87 2 0 11.92 -999 ? O5 UNL D 501 >ALA^D 89 29.77 48.37 -42.30 28.93 49.43 -41.63 29.35 48.90 -41.96 2 0 9.63 -999 ? O4 UNL D 501 >GLU^D 91 35.38 52.96 -40.89 36.65 53.17 -39.20 36.02 53.07 -40.04 2 0 15.66 -999 ? O1 GOL D 502 >GLU^D 92 28.57 54.93 -36.80 28.39 56.10 -35.04 28.48 55.51 -35.92 2 0 10.05 -999 ? O1 GOL D 502 >CYH^D 93 27.36 54.04 -40.88 26.41 53.32 -43.35 26.88 53.68 -42.11 2 0 9.96 -999 ? O4 UNL D 501 >LYS^D 94 24.16 56.12 -40.49 26.53 61.25 -37.61 25.35 58.68 -39.05 2 0 4.46 -999 ? O1 GOL D 502 >ILE^D 95 21.29 53.09 -42.59 21.78 51.74 -42.39 21.53 52.42 -42.49 3 0 6.53 -999 ? O4 UNL D 501 >MET?D 96 17.45 54.96 -42.68 14.64 58.13 -43.02 16.04 56.54 -42.85 2 0 7.47 -999 ? C2 GOL E 502 >ILE^D 97 15.33 50.69 -42.25 15.73 49.35 -41.90 15.53 50.02 -42.07 3 0 5.61 -999 ? O6 UNL D 501 >ILE^D 98 11.30 53.19 -45.56 10.92 54.48 -46.09 11.11 53.83 -45.83 3 0 11.77 -999 ? C2 GOL E 502 >GLU^D 99 10.50 48.11 -42.16 12.00 46.66 -41.70 11.25 47.38 -41.93 2 0 5.05 -999 ? O8 UNL D 501 >PRO^D 100 5.54 46.88 -44.70 6.33 48.34 -43.19 5.93 47.61 -43.95 3 0 11.33 -999 ? O8 UNL D 501 >ARG^D 101 3.23 50.31 -36.21 2.71 51.57 -33.42 2.97 50.94 -34.81 2 0 16.55 -999 ? O9 UNL C 501 >GLY^E 0 24.37 42.51 -61.25 23.80 43.01 -61.60 24.09 42.76 -61.42 1 0 19.56 -999 ? NI NI D 500 >MET?E 1 22.37 43.86 -58.28 21.35 41.03 -55.22 21.86 42.44 -56.75 2 0 13.01 -999 ? NI NI D 500 >GLN^E 2 27.01 48.19 -57.94 26.85 48.92 -55.92 26.93 48.55 -56.93 2 0 15.22 -999 ? O1 GOL E 502 >THR^E 3 23.02 48.29 -61.12 22.91 46.77 -62.73 22.96 47.53 -61.93 2 0 20.14 -999 ? O1 GOL E 502 >LYS^E 4 19.85 48.68 -58.92 16.67 43.71 -61.37 18.26 46.19 -60.14 2 0 18.08 -999 ? NI NI D 500 >VAL^E 5 21.74 50.86 -56.36 23.55 50.78 -55.10 22.65 50.82 -55.73 3 0 12.46 -999 ? O1 GOL E 502 >ILE^E 6 18.56 54.49 -56.60 17.59 54.15 -56.68 18.08 54.32 -56.64 3 0 10.85 -999 ? O1 GOL E 502 >ASN^E 7 23.60 57.58 -57.15 24.75 59.26 -56.50 24.17 58.42 -56.83 2 0 9.21 -999 ? O1 GOL E 502 >PHE^E 8 18.88 60.10 -53.61 17.70 58.27 -51.83 18.29 59.18 -52.72 3 0 5.11 -999 ? C1 GOL E 502 >ASN^E 9 23.78 63.40 -57.01 23.84 64.64 -55.24 23.81 64.02 -56.12 2 0 8.33 -999 ? C1 GOL E 502 >ASP^E 10 23.41 59.43 -60.69 25.50 59.40 -60.15 24.45 59.41 -60.42 2 0 12.83 -999 ? O1 GOL E 502 >LYS^E 11 18.95 60.58 -60.94 18.59 55.60 -62.81 18.77 58.09 -61.88 2 0 15.55 -999 ? C1 GOL E 502 >PHE^E 12 17.84 65.13 -58.11 16.07 65.07 -55.95 16.96 65.10 -57.03 3 0 9.63 -999 ? C1 GOL E 502 >SER^E 13 20.98 65.00 -63.25 22.52 63.16 -63.77 21.75 64.08 -63.51 2 0 15.52 -999 ? C1 GOL E 502 >LEU^E 14 18.25 61.77 -65.66 19.55 60.02 -65.85 18.90 60.90 -65.76 3 0 17.26 -999 ? C1 GOL E 502 >PHE^E 15 14.40 65.14 -63.91 14.08 64.81 -61.13 14.24 64.98 -62.52 3 0 10.77 -999 ? O3 UNL E 501 >ASN^E 16 16.32 70.55 -66.43 18.42 70.10 -66.47 17.37 70.33 -66.45 2 0 16.19 -999 ? O3 UNL E 501 >GLN^E 17 9.34 69.40 -66.46 8.84 71.18 -67.53 9.09 70.29 -66.99 2 0 11.18 -999 ? O3 UNL E 501 >HIS^E 18 11.13 73.29 -62.08 12.93 74.32 -61.78 12.03 73.81 -61.93 3 0 10.15 -999 ? O3 UNL E 501 >TRP^E 19 6.35 73.34 -60.90 6.01 73.23 -57.00 6.18 73.28 -58.95 3 0 -5.68 -999 ? O4 UNL E 501s >SER^E 20 7.16 66.51 -62.88 6.99 67.86 -64.87 7.08 67.19 -63.87 2 0 7.56 -999 ? O3 UNL E 501 >PRO^E 21 5.88 64.30 -59.39 7.56 64.11 -60.88 6.72 64.21 -60.14 3 0 4.66 -999 ? O2 UNL E 501 >ARG^E 22 11.34 62.63 -64.09 11.12 64.49 -66.58 11.23 63.56 -65.33 2 0 11.34 -999 ? O3 UNL E 501 >VAL^E 23 9.67 57.37 -60.15 7.99 55.92 -60.07 8.83 56.64 -60.11 3 0 11.77 -999 ? O2 UNL E 501 >ILE^E 24 14.16 56.94 -58.41 14.63 58.08 -57.75 14.39 57.51 -58.08 3 0 11.76 -999 ? C1 GOL E 502 >ALA^E 25 12.07 53.03 -56.94 13.04 53.08 -55.72 12.56 53.05 -56.33 2 0 13.11 -999 ? C1 GOL E 502 >GLU^E 26 7.89 50.96 -57.88 6.40 50.03 -59.04 7.15 50.49 -58.46 2 0 17.29 -999 ? O2 UNL E 501 >MET?E 27 8.67 49.35 -52.28 9.22 50.87 -48.31 8.94 50.11 -50.29 2 0 11.78 -999 ? NI NI D 500 >ASN^E 28 5.14 46.93 -50.77 6.39 45.86 -49.43 5.76 46.40 -50.10 2 0 12.24 -999 ? NI NI D 500 >ASP^E 29 1.34 48.78 -53.27 0.78 49.15 -51.23 1.06 48.96 -52.25 2 0 17.48 -999 ? O8 UNL E 501 >TYR^E 30 4.10 52.88 -50.42 2.12 53.09 -48.44 3.11 52.99 -49.43 3 0 14.30 -999 ? O8 UNL E 501 >GLN^E 31 5.56 54.26 -57.20 4.47 55.00 -58.87 5.02 54.63 -58.03 2 0 12.15 -999 ? O2 UNL E 501 >PHE^E 32 11.12 55.59 -52.71 11.02 54.28 -50.25 11.07 54.94 -51.48 3 0 11.47 -999 ? C1 GOL E 502 >LYS^E 33 9.71 59.95 -56.70 3.47 59.50 -57.64 6.59 59.72 -57.17 2 0 7.50 -999 ? O1 UNL E 501 >LEU^E 34 13.66 62.44 -57.92 15.26 61.60 -56.68 14.46 62.02 -57.30 3 0 10.32 -999 ? C1 GOL E 502 >VAL^E 35 10.99 66.22 -58.12 8.76 66.26 -57.73 9.88 66.24 -57.92 3 0 5.02 -999 ? O3 UNL E 501 >LYS^E 36 12.59 69.61 -58.93 18.02 68.48 -62.16 15.30 69.04 -60.54 2 0 13.72 -999 ? O3 UNL E 501 >VAL^E 37 10.32 72.45 -57.79 9.46 71.37 -56.07 9.89 71.91 -56.93 3 0 5.78 -999 ? O4 UNL E 501 >GLU^E 38 11.92 78.14 -58.61 13.55 78.71 -59.86 12.73 78.43 -59.23 2 0 13.66 -999 ? O4 UNL E 501 >GLY^E 39 7.61 78.91 -57.37 7.72 78.16 -56.93 7.67 78.53 -57.15 1 0 10.85 -999 ? O4 UNL E 501 >GLU^E 40 3.87 80.02 -54.83 2.51 81.53 -54.27 3.19 80.78 -54.55 2 0 13.44 -999 ? O9 UNL E 501 >PHE^E 41 1.92 72.09 -56.44 0.90 69.82 -57.75 1.41 70.95 -57.10 3 0 4.30 -999 ? O6 UNL E 501 >VAL^E 42 -1.67 74.61 -55.86 -2.40 73.69 -57.72 -2.03 74.15 -56.79 3 0 8.21 -999 ? O9 UNL E 501 >TRP^E 43 -3.97 77.33 -52.08 -2.87 76.61 -48.38 -3.42 76.97 -50.23 3 0 11.01 -999 ? O9 UNL E 501 >HIS^E 44 -2.63 69.29 -53.62 -0.62 68.97 -53.15 -1.62 69.13 -53.39 3 0 3.50 -999 ? NI NI E 500s >GLU^E 45 -7.59 67.22 -50.20 -9.15 66.01 -49.37 -8.37 66.62 -49.78 2 0 10.18 -999 ? NI NI E 500 >HIS^E 46 -2.24 63.51 -51.36 -0.98 64.49 -52.71 -1.61 64.00 -52.03 3 0 3.63 -999 ? NI NI E 500s >ALA^E 47 -7.87 62.14 -49.12 -9.22 62.18 -49.83 -8.55 62.16 -49.48 2 0 11.14 -999 ? NI NI E 500 >ASP^E 48 -7.39 57.54 -49.64 -9.51 57.89 -49.96 -8.45 57.71 -49.80 2 0 13.69 -999 ? NI NI E 500 >THR^E 49 -3.03 58.63 -47.83 -1.47 58.39 -49.39 -2.25 58.51 -48.61 2 0 9.11 -999 ? NI NI E 500 >ASP^E 50 0.44 59.79 -44.66 -0.71 59.51 -42.91 -0.14 59.65 -43.78 2 0 11.79 -999 ? NI NI E 500 >GLU^E 51 2.85 63.17 -50.17 2.07 64.41 -51.64 2.46 63.79 -50.90 2 0 2.84 -999 ? NI NI E 500s >VAL^E 52 6.07 62.26 -47.24 7.33 60.81 -46.11 6.70 61.53 -46.68 3 0 9.67 -999 ? NI NI E 500 >PHE^E 53 6.76 66.93 -49.17 4.68 67.58 -50.96 5.72 67.25 -50.07 3 0 -4.79 -999 ? O9 UNL E 501s >ILE^E 54 12.85 63.36 -48.06 13.53 62.17 -47.49 13.19 62.76 -47.78 3 0 5.05 -999 ? C3 GOL E 502 >VAL^E 55 14.22 67.78 -48.97 13.81 69.92 -48.80 14.01 68.85 -48.89 3 0 6.53 -999 ? O3 GOL E 502 >MET?E 56 17.47 66.70 -50.72 16.29 63.63 -50.98 16.88 65.16 -50.85 2 0 4.00 -999 ? C3 GOL E 502 >GLU^E 57 20.71 71.11 -53.03 21.81 71.01 -54.86 21.26 71.06 -53.95 2 0 10.53 -999 ? O3 GOL E 502 >GLY^E 58 17.47 73.77 -51.26 17.40 73.22 -50.63 17.44 73.50 -50.95 1 0 10.15 -999 ? O3 GOL E 502 >THR^E 59 14.66 75.13 -49.06 15.22 76.69 -47.66 14.94 75.91 -48.36 2 0 12.62 -999 ? O3 GOL E 502 >LEU^E 60 10.64 72.63 -49.47 9.03 71.65 -50.60 9.84 72.14 -50.03 3 0 8.42 -999 ? O5 UNL E 501 >GLN^E 61 8.81 78.05 -47.17 8.18 80.04 -46.93 8.49 79.04 -47.05 2 0 14.74 -999 ? O9 UNL E 501 >ILE^E 62 4.51 72.61 -46.90 4.37 71.18 -47.22 4.44 71.90 -47.06 3 0 7.63 -999 ? O9 UNL E 501 >ALA^E 63 1.63 76.34 -46.71 1.10 77.34 -47.76 1.36 76.84 -47.24 2 0 10.85 -999 ? O9 UNL E 501 >PHE^E 64 -0.01 73.19 -43.48 1.75 71.07 -44.00 0.87 72.13 -43.74 3 0 9.85 -999 ? NI NI E 500 >ARG^E 65 -8.00 76.17 -41.88 -9.09 73.33 -42.68 -8.55 74.75 -42.28 2 0 14.99 -999 ? NI NI E 500 >ASP^E 66 -3.77 78.46 -39.27 -5.86 78.73 -39.46 -4.81 78.60 -39.37 2 0 18.49 -999 ? NI NI E 500 >GLN^E 67 0.65 76.26 -39.47 0.85 75.47 -37.48 0.75 75.87 -38.47 2 0 16.93 -999 ? NI NI E 500 >ASN^E 68 4.39 78.94 -44.04 3.13 80.00 -45.41 3.76 79.47 -44.73 2 0 14.31 -999 ? O9 UNL E 501 >ILE^E 69 6.18 73.79 -42.04 5.36 72.58 -42.02 5.77 73.19 -42.03 3 0 12.86 -999 ? O9 UNL E 501 >THR^E 70 10.03 75.43 -43.80 11.13 77.29 -43.95 10.58 76.36 -43.88 2 0 15.13 -999 ? O3 GOL E 502 >LEU^E 71 11.38 71.15 -45.42 9.99 69.72 -44.61 10.68 70.44 -45.01 3 0 10.12 -999 ? O3 GOL E 502 >GLN^E 72 16.44 74.24 -43.66 16.34 75.96 -44.92 16.39 75.10 -44.29 2 0 11.86 -999 ? O3 GOL E 502 >ALA^E 73 18.13 69.76 -46.94 19.45 70.05 -47.64 18.79 69.91 -47.29 2 0 5.59 -999 ? O3 GOL E 502 >GLY^E 74 18.18 66.68 -44.66 17.55 67.18 -44.73 17.86 66.93 -44.70 1 0 3.34 -999 ? O3 GOL E 502s >GLU^E 75 15.54 69.42 -42.10 15.02 71.27 -41.18 15.28 70.34 -41.64 2 0 9.30 -999 ? O3 GOL D 502 >MET?E 76 11.33 65.58 -43.83 11.34 61.35 -42.77 11.34 63.47 -43.30 2 0 8.55 -999 ? C3 GOL E 502 >TYR^E 77 6.11 67.97 -42.62 4.08 68.94 -40.96 5.10 68.46 -41.79 3 0 11.29 -999 ? NI NI E 500 >VAL^E 78 4.57 63.75 -43.19 4.43 61.71 -42.41 4.50 62.73 -42.80 3 0 10.82 -999 ? NI NI E 500 >ILE^E 79 1.25 65.95 -46.08 1.20 67.41 -46.05 1.23 66.68 -46.06 3 0 6.01 -999 ? NI NI E 500 >PRO^E 80 -0.94 64.98 -40.89 -0.88 64.12 -42.98 -0.91 64.55 -41.93 3 0 10.48 -999 ? NI NI E 500 >LYS^E 81 -4.22 62.35 -45.13 -7.99 57.50 -43.66 -6.11 59.93 -44.39 2 0 15.23 -999 ? NI NI E 500 >GLY^E 82 -6.95 64.91 -45.82 -6.20 65.14 -45.72 -6.58 65.03 -45.77 1 0 10.00 -999 ? NI NI E 500 >VAL^E 83 -4.79 67.93 -44.87 -3.60 68.24 -43.05 -4.19 68.09 -43.96 3 0 9.50 -999 ? NI NI E 500 >GLU^E 84 -7.04 71.55 -48.40 -8.06 73.35 -48.86 -7.55 72.45 -48.63 2 0 11.33 -999 ? NI NI E 500 >HIS^E 85 -0.33 69.87 -48.60 -0.39 68.07 -49.67 -0.36 68.97 -49.13 3 0 -3.74 -999 ? NI NI E 500s >LYS^E 86 0.50 74.07 -50.96 -0.31 79.77 -52.65 0.10 76.92 -51.81 2 0 11.96 -999 ? O9 UNL E 501 >PRO^E 87 3.53 71.09 -51.88 3.49 73.27 -51.46 3.51 72.18 -51.67 3 0 -4.54 -999 ? O9 UNL E 501s >MET?E 88 6.42 76.30 -52.52 4.13 79.36 -50.72 5.27 77.83 -51.62 2 0 11.67 -999 ? O9 UNL E 501 >ALA^E 89 10.11 77.09 -53.18 10.87 75.92 -53.80 10.49 76.51 -53.49 2 0 9.67 -999 ? O4 UNL E 501 >GLU^E 91 16.36 80.79 -55.00 18.35 81.16 -54.27 17.35 80.98 -54.63 2 0 18.07 -999 ? O3 GOL E 502 >GLU^E 92 15.52 73.68 -58.90 16.70 73.06 -60.54 16.11 73.37 -59.72 2 0 12.97 -999 ? O4 UNL E 501 >CYH^E 93 14.53 72.83 -54.59 13.39 72.11 -52.17 13.96 72.47 -53.38 2 0 9.75 -999 ? O4 UNL E 501 >LYS^E 94 15.31 69.11 -55.05 20.90 69.25 -58.03 18.11 69.18 -56.54 2 0 12.04 -999 ? O3 GOL E 502 >ILE^E 95 11.48 67.52 -52.87 10.39 68.45 -53.00 10.94 67.98 -52.93 3 0 6.48 -999 ? O4 UNL E 501 >MET?E 96 11.78 63.23 -52.88 13.72 59.42 -52.51 12.75 61.32 -52.69 2 0 7.67 -999 ? C1 GOL E 502 >ILE^E 97 7.08 62.85 -53.35 5.94 63.72 -53.56 6.51 63.29 -53.46 3 0 -5.58 -999 ? O5 UNL E 501s >ILE^E 98 7.80 58.19 -49.90 8.82 57.40 -49.30 8.31 57.80 -49.60 3 0 11.48 -999 ? C3 GOL E 502 >GLU^E 99 3.02 59.14 -53.61 2.33 61.03 -54.38 2.68 60.08 -53.99 2 0 5.38 -999 ? O8 UNL E 501 >PRO^E 100 -0.12 55.24 -50.77 1.51 55.35 -52.28 0.69 55.30 -51.52 3 0 11.41 -999 ? O8 UNL E 501 >ARG^E 101 2.50 51.37 -58.87 3.30 50.62 -61.78 2.90 50.99 -60.33 2 0 16.97 -999 ? O2 UNL E 501