REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 09-NOV-07 3BB5 COMPND STRESS RESPONSIVE ALPHA-BETA PROTEIN; COMPND 3 CHAIN: A, B, C, D, E, F; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: JANNASCHIA SP.; SOURCE 3 ORGANISM_TAXID: 290400; SOURCE 4 STRAIN: CCS1; SOURCE 5 GENE: YP_511867.1, JANN_3925; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 7 8 HET MSE A 16 8 HET MSE A 20 8 HET MSE A 23 8 HET MSE A 83 8 HET MSE B 1 8 HET MSE B 7 8 HET MSE B 16 8 HET MSE B 20 8 HET MSE B 23 8 HET MSE B 83 8 HET MSE C 1 8 HET MSE C 7 8 HET MSE C 16 8 HET MSE C 20 8 HET MSE C 23 8 HET MSE C 83 8 HET MSE D 1 8 HET MSE D 7 8 HET MSE D 16 8 HET MSE D 20 8 HET MSE D 23 8 HET MSE D 83 8 HET MSE E 1 8 HET MSE E 7 8 HET MSE E 16 8 HET MSE E 20 8 HET MSE E 23 8 HET MSE E 83 8 HET MSE F 1 8 HET MSE F 7 8 HET MSE F 16 8 HET MSE F 20 8 HET MSE F 23 8 HET MSE F 83 8 HET EDO A 103 4 HET CIT B 103 13 HET EDO C 103 4 HET CIT C 104 13 HET CIT D 103 13 HET EDO E 103 4 HET CIT E 104 13 HET EDO F 103 4 HET CIT F 104 13 SITE 1 AC1 5 ASP C 17 ARG C 18 GLU E 11 ARG E 89 SITE 1 AC2 3 HIS A 4 TYR A 71 HIS A 77 SITE 1 AC3 5 ARG A 79 PHE E 39 ARG E 40 HIS E 41 SITE 1 AC4 4 SER F 51 GLU F 52 ARG F 53 HOH F 118 SITE 1 AC5 7 GLU C 48 LYS C 50 HIS D 4 TYR D 71 SITE 1 AC6 11 ARG C 79 HIS E 4 VAL E 6 TYR E 71 SITE 1 AC7 8 GLU E 48 LYS E 50 HIS F 4 TYR F 71 SITE 1 AC8 9 GLU A 48 LYS A 50 HIS B 4 VAL B 6 SITE 1 AC9 9 HIS C 4 TYR C 71 HIS C 77 GLY C 81 >GLY.A 0 -27.24 -88.88 -10.52 -27.68 -88.84 -11.22 -27.46 -88.86 -10.87 1 0 18.58 -999 ? O2 EDO A 103 >MET?A 1 -25.67 -86.13 -12.70 -25.65 -81.89 -12.82 -25.66 -84.01 -12.76 2 0 17.03 -999 ? O2 EDO A 103 >LEU.A 2 -23.40 -88.14 -16.22 -23.57 -90.26 -15.78 -23.48 -89.20 -16.00 3 0 12.09 -999 ? O2 EDO A 103 >TYR.A 3 -19.78 -82.90 -15.01 -20.82 -80.68 -13.70 -20.30 -81.79 -14.36 3 0 14.44 -999 ? O2 EDO A 103 >HIS.A 4 -19.82 -87.66 -22.11 -19.37 -89.04 -23.63 -19.59 -88.35 -22.87 3 0 -4.40 -999 ? O2 EDO A 103s >LEU.A 5 -14.57 -85.01 -19.69 -12.60 -83.90 -19.85 -13.59 -84.46 -19.77 3 0 10.06 -999 ? O2 EDO A 103 >VAL.A 6 -14.03 -86.18 -24.20 -15.41 -86.93 -25.76 -14.72 -86.56 -24.98 3 0 5.08 -999 ? C1 EDO A 103 >MET?A 7 -10.31 -85.46 -24.86 -10.14 -83.09 -22.49 -10.22 -84.27 -23.68 2 0 11.19 -999 ? C1 EDO A 103 >LEU.A 8 -9.91 -84.84 -29.44 -12.03 -85.07 -29.96 -10.97 -84.96 -29.70 3 0 7.90 -999 ? C1 EDO A 103 >GLU.A 9 -3.79 -87.97 -29.16 -3.10 -89.93 -28.80 -3.45 -88.95 -28.98 2 0 14.22 -999 ? C1 EDO A 103 >PRO.A 10 -6.28 -82.99 -32.51 -5.84 -85.17 -32.87 -6.06 -84.08 -32.69 3 0 13.23 -999 ? C1 EDO A 103 >GLU.A 11 -3.22 -89.34 -37.21 -2.59 -91.32 -36.67 -2.91 -90.33 -36.94 2 0 17.04 -999 ? C1 EDO A 103 >GLY.A 12 -3.42 -86.00 -39.98 -3.58 -85.40 -39.51 -3.50 -85.70 -39.74 1 0 18.49 -999 ? C1 EDO A 103 >GLY~A 14 -7.33 -81.36 -41.80 -7.00 -81.88 -41.33 -7.16 -81.62 -41.56 1 0 18.08 -999 ? C2 EDO E 103 >ALA~A 15 -7.92 -83.12 -38.44 -6.92 -83.81 -37.59 -7.42 -83.46 -38.02 2 0 15.06 -999 ? C1 EDO A 103 >MET?A 16 -8.69 -79.91 -36.47 -8.14 -79.54 -33.16 -8.41 -79.72 -34.81 2 0 14.36 -999 ? C1 EDO A 103 >ASP~A 17 -10.44 -78.42 -40.78 -9.33 -76.65 -41.22 -9.89 -77.53 -41.00 2 0 17.77 -999 ? C2 EDO E 103 >ARG~A 18 -13.40 -85.38 -40.50 -10.48 -85.51 -41.44 -11.94 -85.44 -40.97 2 0 14.68 -999 ? C2 EDO E 103 >ILE~A 19 -11.93 -81.67 -34.45 -11.22 -82.30 -33.39 -11.57 -81.99 -33.92 3 0 10.98 -999 ? C1 EDO A 103 >MET?A 20 -14.24 -77.97 -35.55 -12.37 -76.41 -33.26 -13.31 -77.19 -34.40 2 0 14.46 -999 ? C2 EDO A 103 >ALA~A 22 -18.01 -81.73 -35.44 -17.13 -82.87 -35.04 -17.57 -82.30 -35.24 2 0 8.81 -999 ? C2 EDO A 103 >MET?A 23 -18.09 -79.12 -32.63 -16.24 -80.28 -30.11 -17.16 -79.70 -31.37 2 0 8.77 -999 ? C2 EDO A 103 >ALA~A 24 -20.53 -76.91 -34.66 -20.26 -76.22 -36.01 -20.40 -76.57 -35.33 2 0 12.06 -999 ? C2 EDO E 103 >ILE~A 25 -22.24 -81.29 -36.07 -22.27 -82.20 -37.12 -22.25 -81.74 -36.59 3 0 7.68 -999 ? C2 EDO E 103 >LEU~A 26 -21.59 -81.38 -30.76 -21.13 -83.52 -30.82 -21.36 -82.45 -30.79 3 0 7.10 -999 ? O2 EDO A 103 >ASP~A 27 -22.67 -75.83 -31.04 -20.86 -75.49 -29.97 -21.77 -75.66 -30.50 2 0 13.11 -999 ? O2 EDO A 103 >GLY~A 28 -26.53 -77.39 -32.75 -26.29 -77.89 -32.17 -26.41 -77.64 -32.46 1 0 12.77 -999 ? C2 EDO E 103 >LEU~A 29 -26.95 -81.99 -31.30 -27.85 -83.90 -30.83 -27.40 -82.95 -31.07 3 0 10.48 -999 ? O2 EDO A 103 >ALA~A 30 -27.26 -79.69 -27.43 -26.16 -78.86 -26.86 -26.71 -79.28 -27.15 2 0 11.67 -999 ? O2 EDO A 103 >PRO~A 31 -28.99 -75.82 -28.61 -29.69 -77.60 -27.43 -29.34 -76.71 -28.02 3 0 11.00 -999 ? O4 CIT C 104 >GLU~A 32 -32.11 -79.10 -31.27 -33.84 -77.85 -31.06 -32.97 -78.47 -31.16 2 0 8.29 -999 ? O4 CIT C 104 >LEU~A 33 -30.36 -83.26 -26.08 -29.70 -84.86 -27.36 -30.03 -84.06 -26.72 3 0 11.63 -999 ? O2 EDO A 103 >PRO.A 34 -35.17 -82.92 -23.49 -33.25 -81.80 -23.49 -34.21 -82.36 -23.49 3 0 12.06 -999 ? O4 CIT C 104 >GLY.A 35 -31.28 -83.78 -20.67 -30.97 -83.33 -21.23 -31.13 -83.56 -20.95 1 0 14.47 -999 ? O2 EDO A 103 >LEU^A 36 -27.46 -82.42 -23.38 -25.53 -81.90 -24.24 -26.49 -82.16 -23.81 3 0 10.10 -999 ? O2 EDO A 103 >THR^A 37 -27.88 -79.13 -19.84 -28.01 -79.96 -17.89 -27.95 -79.54 -18.87 2 0 15.29 -999 ? O2 EDO A 103 >GLU^A 38 -22.95 -75.92 -20.07 -21.91 -75.34 -18.31 -22.43 -75.63 -19.19 2 0 15.90 -999 ? O2 EDO A 103 >PHE^A 39 -21.74 -79.22 -26.25 -19.82 -80.03 -28.09 -20.78 -79.63 -27.17 3 0 8.73 -999 ? O2 EDO A 103 >ARG^A 40 -19.32 -73.92 -22.51 -21.90 -72.78 -21.25 -20.61 -73.35 -21.88 2 0 16.77 -999 ? O2 EDO A 103 >HIS^A 41 -16.59 -76.74 -28.40 -17.31 -75.33 -29.78 -16.95 -76.03 -29.09 3 0 12.51 -999 ? O2 EDO A 103 >GLY^A 42 -12.08 -75.65 -26.58 -11.94 -76.42 -26.42 -12.01 -76.03 -26.50 1 0 14.43 -999 ? O2 EDO A 103 >PRO^A 43 -8.38 -73.55 -27.31 -9.00 -75.70 -26.82 -8.69 -74.62 -27.07 3 0 17.15 -999 ? O2 EDO A 103 >ASN.A 44 -6.16 -78.97 -23.82 -5.26 -79.63 -22.02 -5.71 -79.30 -22.92 2 0 11.73 -999 ? O6 CIT B 103 >ARG.A 45 -5.12 -72.35 -24.10 -6.05 -71.09 -26.77 -5.58 -71.72 -25.43 2 0 18.60 -999 ? O6 CIT B 103 >ASP.A 46 -1.95 -78.44 -21.25 -0.95 -79.99 -20.20 -1.45 -79.22 -20.73 2 0 9.57 -999 ? O6 CIT B 103 >PHE.A 47 -2.59 -72.91 -18.03 -4.32 -71.21 -19.43 -3.45 -72.06 -18.73 3 0 11.10 -999 ? O6 CIT B 103 >GLU.A 48 -0.36 -77.14 -13.96 -1.39 -78.11 -12.41 -0.88 -77.63 -13.18 2 0 -2.39 -999 ? O6 CIT B 103s >GLN.A 49 3.77 -77.85 -19.84 4.25 -77.72 -21.93 4.01 -77.79 -20.88 2 0 13.04 -999 ? O6 CIT B 103 >LYS.A 50 0.28 -82.73 -17.71 1.66 -84.44 -13.54 0.97 -83.59 -15.63 2 0 -4.54 -999 ? O3 CIT B 103s >SER.A 51 -2.00 -83.54 -20.69 -3.51 -81.70 -20.32 -2.75 -82.62 -20.51 2 0 9.93 -999 ? O6 CIT B 103 >GLU.A 52 2.10 -81.17 -22.98 1.38 -79.30 -23.85 1.74 -80.23 -23.42 2 0 13.60 -999 ? O6 CIT B 103 >ARG.A 53 -1.93 -89.29 -24.96 -2.51 -92.29 -24.62 -2.22 -90.79 -24.79 2 0 15.50 -999 ? C1 EDO A 103 >TYR.A 54 -5.69 -85.82 -24.43 -5.64 -88.55 -23.90 -5.67 -87.19 -24.17 3 0 12.54 -999 ? C1 EDO A 103 >PRO.A 55 -4.34 -81.58 -29.52 -4.75 -81.28 -27.35 -4.54 -81.43 -28.44 3 0 15.07 -999 ? C1 EDO A 103 >TYR^A 56 -10.13 -79.04 -29.40 -12.19 -77.21 -29.75 -11.16 -78.12 -29.58 3 0 12.86 -999 ? C2 EDO A 103 >GLY^A 57 -11.65 -81.44 -25.69 -11.82 -80.71 -25.95 -11.74 -81.07 -25.82 1 0 10.14 -999 ? C1 EDO A 103 >PHE^A 58 -16.42 -82.38 -26.61 -17.02 -84.79 -27.84 -16.72 -83.59 -27.23 3 0 5.23 -999 ? O2 EDO A 103 >LEU^A 59 -17.38 -80.52 -20.70 -17.58 -81.04 -18.55 -17.48 -80.78 -19.62 3 0 10.77 -999 ? O2 EDO A 103 >CYH^A 60 -21.35 -82.49 -21.79 -21.37 -83.55 -24.24 -21.36 -83.02 -23.01 2 0 5.96 -999 ? O2 EDO A 103 >THR^A 61 -23.25 -82.29 -18.58 -22.99 -80.29 -17.87 -23.12 -81.29 -18.22 2 0 12.85 -999 ? O2 EDO A 103 >PHE^A 62 -25.47 -86.10 -20.36 -24.36 -86.13 -22.89 -24.91 -86.11 -21.63 3 0 8.30 -999 ? O2 EDO A 103 >THR.A 63 -29.11 -84.83 -15.99 -31.15 -84.10 -15.93 -30.13 -84.47 -15.96 2 0 16.99 -999 ? O2 EDO A 103 >ASP~A 64 -30.10 -89.10 -15.37 -31.70 -88.86 -16.74 -30.90 -88.98 -16.06 2 0 16.37 -999 ? O2 EDO A 103 >LYS~A 65 -27.77 -91.77 -17.76 -25.66 -95.74 -20.13 -26.72 -93.75 -18.94 2 0 12.23 -999 ? O2 EDO A 103 >ALA~A 66 -31.02 -91.77 -19.75 -32.50 -91.62 -19.23 -31.76 -91.69 -19.49 2 0 15.93 -999 ? O2 EDO A 103 >ALA~A 67 -29.87 -88.33 -21.07 -29.62 -87.09 -20.21 -29.75 -87.71 -20.64 2 0 12.65 -999 ? O2 EDO A 103 >LEU~A 68 -25.35 -90.24 -20.94 -23.22 -90.71 -21.35 -24.29 -90.48 -21.14 3 0 8.28 -999 ? O2 EDO A 103 >ASP~A 69 -28.81 -93.65 -23.22 -27.76 -94.79 -21.78 -28.28 -94.22 -22.50 2 0 12.13 -999 ? O2 EDO A 103 >ALA~A 70 -30.35 -90.25 -25.71 -31.25 -89.23 -25.08 -30.80 -89.74 -25.40 2 0 12.31 -999 ? O2 EDO A 103 >TYR~A 71 -25.07 -87.10 -26.35 -22.55 -86.31 -27.06 -23.81 -86.71 -26.70 3 0 -4.90 -999 ? O2 EDO A 103s >ALA~A 72 -25.31 -91.48 -27.77 -25.23 -92.69 -26.88 -25.27 -92.08 -27.32 2 0 7.55 -999 ? O2 EDO A 103 >VAL~A 73 -27.95 -92.73 -30.19 -29.41 -93.75 -28.91 -28.68 -93.24 -29.55 3 0 11.01 -999 ? O2 EDO A 103 >HIS~A 74 -29.91 -87.09 -31.92 -30.86 -85.64 -33.11 -30.39 -86.36 -32.51 3 0 11.00 -999 ? C1 EDO E 103 >PRO~A 75 -30.59 -89.28 -35.96 -28.54 -89.43 -34.92 -29.56 -89.35 -35.44 3 0 8.78 -999 ? O1 EDO E 103 >THR~A 76 -26.46 -86.01 -35.22 -27.23 -83.95 -35.13 -26.84 -84.98 -35.18 2 0 7.76 -999 ? C1 EDO E 103 >HIS~A 77 -23.45 -88.35 -30.37 -21.94 -89.52 -29.52 -22.70 -88.93 -29.95 3 0 -4.41 -999 ? C2 EDO A 103s >GLN~A 78 -24.81 -92.50 -33.55 -26.20 -94.06 -34.04 -25.51 -93.28 -33.80 2 0 10.77 -999 ? O1 EDO A 103 >ARG~A 79 -23.36 -86.72 -40.56 -24.74 -84.33 -39.20 -24.05 -85.52 -39.88 2 0 -3.92 -999 ? C2 EDO E 103s >ALA~A 80 -20.19 -86.09 -35.24 -20.75 -85.14 -34.17 -20.47 -85.62 -34.71 2 0 7.00 -999 ? C2 EDO A 103 >GLY~A 81 -18.67 -89.12 -33.39 -18.68 -88.94 -34.20 -18.67 -89.03 -33.80 1 0 4.93 -999 ? C2 EDO A 103 >GLY~A 82 -17.68 -90.68 -36.72 -17.50 -89.96 -36.42 -17.59 -90.32 -36.57 1 0 8.30 -999 ? O1 EDO A 103 >MET?A 83 -15.93 -87.48 -37.76 -18.71 -84.43 -38.90 -17.32 -85.96 -38.33 2 0 7.60 -999 ? C2 EDO E 103 >LEU~A 84 -14.60 -87.29 -33.08 -15.36 -85.56 -32.01 -14.98 -86.43 -32.55 3 0 5.73 -999 ? C1 EDO A 103 >VAL~A 85 -12.84 -90.95 -34.87 -13.67 -92.95 -34.50 -13.26 -91.95 -34.69 3 0 7.69 -999 ? O1 EDO A 103 >ALA~A 86 -11.73 -90.20 -38.44 -12.68 -89.83 -39.60 -12.21 -90.01 -39.02 2 0 12.24 -999 ? C1 EDO A 103 >SER~A 87 -9.75 -87.19 -37.11 -11.48 -85.62 -37.68 -10.62 -86.40 -37.39 2 0 11.71 -999 ? C1 EDO A 103 >CYH.A 88 -7.87 -88.88 -34.25 -9.47 -87.60 -32.35 -8.67 -88.24 -33.30 2 0 9.02 -999 ? C1 EDO A 103 >ASN~A 90 -4.88 -95.45 -33.14 -2.88 -95.87 -33.61 -3.88 -95.66 -33.38 2 0 16.38 -999 ? O1 EDO A 103 >GLY~A 91 -9.28 -93.76 -34.35 -8.79 -93.66 -33.69 -9.04 -93.71 -34.02 1 0 10.61 -999 ? O1 EDO A 103 >ALA~A 92 -11.26 -94.41 -31.19 -12.27 -95.53 -31.04 -11.77 -94.97 -31.12 2 0 7.55 -999 ? O1 EDO A 103 >ASP~A 93 -6.86 -96.12 -29.81 -7.57 -98.09 -30.17 -7.22 -97.11 -29.99 2 0 12.48 -999 ? O1 EDO A 103 >GLY.A 94 -7.09 -91.43 -29.68 -7.85 -91.66 -29.50 -7.47 -91.54 -29.59 1 0 10.50 -999 ? C1 EDO A 103 >ILE^A 95 -11.58 -90.61 -28.52 -12.70 -90.20 -29.29 -12.14 -90.41 -28.91 3 0 5.29 -999 ? C1 EDO A 103 >LEU^A 96 -9.29 -89.64 -23.11 -8.75 -89.92 -21.04 -9.02 -89.78 -22.08 3 0 10.34 -999 ? C1 EDO A 103 >VAL^A 97 -13.82 -90.46 -22.44 -15.47 -90.72 -23.78 -14.64 -90.59 -23.11 3 0 5.91 -999 ? C1 EDO A 103 >VAL^A 98 -14.49 -89.93 -18.69 -13.13 -88.96 -17.28 -13.81 -89.44 -17.98 3 0 10.78 -999 ? O2 EDO A 103 >ASP^A 99 -18.90 -91.24 -17.66 -18.99 -91.42 -19.82 -18.94 -91.33 -18.74 2 0 8.10 -999 ? O2 EDO A 103 >LEU^A 100 -17.08 -87.25 -13.38 -14.97 -87.07 -12.96 -16.02 -87.16 -13.17 3 0 13.85 -999 ? O1 CIT B 103 >GLU^A 101 -22.98 -90.19 -10.74 -24.00 -91.98 -10.21 -23.49 -91.08 -10.48 2 0 18.10 -999 ? O2 EDO A 103 >VAL^A 102 -20.91 -85.69 -9.55 -20.18 -84.41 -11.14 -20.54 -85.05 -10.34 3 0 15.82 -999 ? O1 CIT B 103 >GLY.B 0 -11.68 -66.89 -21.61 -12.41 -67.26 -21.40 -12.04 -67.07 -21.51 1 0 18.42 -999 ? O2 CIT B 103 >MET?B 1 -13.49 -69.23 -19.16 -17.36 -69.95 -17.47 -15.43 -69.59 -18.32 2 0 17.22 -999 ? O2 CIT B 103 >LEU.B 2 -10.11 -71.79 -17.26 -8.38 -70.83 -18.16 -9.25 -71.31 -17.71 3 0 12.07 -999 ? O2 CIT B 103 >TYR.B 3 -14.93 -76.07 -18.16 -17.56 -75.13 -18.37 -16.25 -75.60 -18.26 3 0 14.53 -999 ? O2 CIT B 103 >HIS.B 4 -8.03 -77.02 -13.14 -6.28 -77.69 -12.17 -7.15 -77.35 -12.66 3 0 -4.11 -999 ? O2 CIT B 103s >VAL.B 6 -8.11 -83.40 -12.74 -6.87 -82.53 -11.20 -7.49 -82.96 -11.97 3 0 -4.77 -999 ? O7 CIT B 103s >MET?B 7 -8.20 -87.20 -13.23 -11.13 -87.13 -14.78 -9.66 -87.17 -14.00 2 0 10.72 -999 ? O7 CIT B 103 >LEU.B 8 -7.11 -89.12 -9.19 -7.20 -87.28 -8.04 -7.16 -88.20 -8.61 3 0 7.61 -999 ? O7 CIT B 103 >GLU.B 9 -3.76 -92.95 -12.91 -2.05 -93.72 -13.89 -2.91 -93.33 -13.40 2 0 11.84 -999 ? O3 CIT B 103 >PRO.B 10 -7.26 -93.42 -7.03 -5.13 -93.57 -7.55 -6.20 -93.49 -7.29 3 0 12.46 -999 ? O7 CIT B 103 >GLU.B 11 0.63 -96.18 -5.96 0.64 -98.22 -6.51 0.64 -97.20 -6.23 2 0 15.97 -999 ? O3 CIT B 103 >GLY.B 12 -1.76 -97.65 -2.49 -2.53 -97.53 -2.73 -2.15 -97.59 -2.61 1 0 16.79 -999 ? O3 CIT B 103 >GLU.B 13 -4.23-100.38 2.35 -5.07-101.78 1.01 -4.65-101.08 1.68 2 0 22.42 -999 ? C4 CIT B 103 >GLY~B 14 -5.53 -95.57 1.94 -5.32 -95.64 1.14 -5.43 -95.61 1.54 1 0 17.66 -999 ? C4 CIT B 103 >ALA~B 15 -5.10 -93.70 -1.33 -4.68 -94.25 -2.68 -4.89 -93.98 -2.00 2 0 14.11 -999 ? C4 CIT B 103 >MET?B 16 -8.86 -93.05 -1.73 -10.36 -92.63 -4.76 -9.61 -92.84 -3.25 2 0 13.82 -999 ? O7 CIT B 103 >ASP~B 17 -8.70 -93.12 3.11 -9.77 -94.94 3.45 -9.24 -94.03 3.28 2 0 19.42 -999 ? C4 CIT B 103 >ARG~B 18 -4.30 -89.74 3.62 -5.35 -92.05 5.29 -4.83 -90.89 4.45 2 0 17.41 -999 ? C4 CIT B 103 >ILE~B 19 -8.38 -89.22 -3.01 -8.10 -89.51 -4.45 -8.24 -89.36 -3.73 3 0 10.77 -999 ? O7 CIT B 103 >MET?B 20 -11.68 -87.90 -0.01 -13.62 -89.28 -2.23 -12.65 -88.59 -1.12 2 0 13.71 -999 ? O1 CIT B 103 >GLU~B 21 -9.13 -87.49 4.49 -7.49 -88.18 5.63 -8.31 -87.84 5.06 2 0 16.03 -999 ? C2 CIT B 103 >ALA~B 22 -8.49 -83.66 -0.03 -7.52 -84.08 -1.05 -8.01 -83.87 -0.54 2 0 8.36 -999 ? O1 CIT B 103 >MET?B 23 -11.95 -83.40 -1.62 -11.78 -84.17 -4.90 -11.87 -83.78 -3.26 2 0 8.05 -999 ? O1 CIT B 103 >ALA~B 24 -13.42 -82.15 1.65 -13.47 -82.92 2.96 -13.44 -82.54 2.31 2 0 13.47 -999 ? O1 CIT B 103 >ILE~B 25 -9.14 -79.73 1.82 -7.78 -79.59 2.41 -8.46 -79.66 2.11 3 0 10.09 -999 ? O1 CIT B 103 >LEU~B 26 -11.11 -79.04 -2.95 -9.09 -78.91 -3.76 -10.10 -78.98 -3.35 3 0 5.91 -999 ? O1 CIT B 103 >ASP~B 27 -16.17 -79.43 -0.27 -16.62 -81.05 -1.56 -16.40 -80.24 -0.92 2 0 12.32 -999 ? O1 CIT B 103 >GLY~B 28 -14.71 -75.93 1.98 -14.35 -75.89 1.26 -14.53 -75.91 1.62 1 0 13.37 -999 ? O1 CIT B 103 >LEU~B 29 -10.92 -74.23 -0.54 -9.16 -73.03 -1.02 -10.04 -73.63 -0.78 3 0 9.72 -999 ? O1 CIT B 103 >ALA~B 30 -14.28 -73.38 -3.29 -15.05 -74.54 -3.99 -14.67 -73.96 -3.64 2 0 10.77 -999 ? O1 CIT B 103 >PRO~B 31 -17.72 -73.01 -0.64 -16.51 -71.64 -1.90 -17.12 -72.33 -1.27 3 0 14.50 -999 ? O1 CIT B 103 >GLU~B 32 -13.30 -70.03 1.72 -15.18 -69.84 2.73 -14.24 -69.93 2.22 2 0 16.71 -999 ? O1 CIT B 103 >LEU~B 33 -11.86 -69.50 -4.68 -9.76 -69.94 -4.23 -10.81 -69.72 -4.46 3 0 11.08 -999 ? O1 CIT B 103 >PRO.B 34 -13.61 -64.23 -5.29 -14.43 -66.31 -5.67 -14.02 -65.27 -5.48 3 0 16.19 -999 ? O1 CIT B 103 >GLY.B 35 -13.56 -66.77 -9.53 -13.72 -67.35 -8.97 -13.64 -67.06 -9.25 1 0 14.63 -999 ? O1 CIT B 103 >LEU^B 36 -13.34 -71.27 -7.78 -13.34 -73.45 -7.55 -13.34 -72.36 -7.66 3 0 9.97 -999 ? O1 CIT B 103 >THR^B 37 -17.76 -70.65 -9.89 -17.86 -69.70 -11.85 -17.81 -70.17 -10.87 2 0 15.70 -999 ? O1 CIT B 103 >GLU^B 38 -19.99 -76.00 -10.71 -21.18 -76.43 -12.41 -20.58 -76.22 -11.56 2 0 16.05 -999 ? O1 CIT B 103 >PHE^B 39 -14.83 -78.18 -6.28 -13.34 -80.32 -5.30 -14.08 -79.25 -5.79 3 0 8.22 -999 ? O1 CIT B 103 >ARG^B 40 -20.32 -79.74 -8.93 -23.23 -79.07 -9.60 -21.77 -79.40 -9.27 2 0 17.25 -999 ? O1 CIT B 103 >HIS^B 41 -15.56 -84.10 -5.75 -16.26 -84.15 -3.77 -15.91 -84.13 -4.76 3 0 11.37 -999 ? O1 CIT B 103 >GLY^B 42 -16.95 -88.05 -8.22 -16.29 -87.98 -8.72 -16.62 -88.02 -8.47 1 0 14.02 -999 ? O1 CIT B 103 >PRO^B 43 -18.16 -92.21 -8.38 -16.44 -90.98 -9.14 -17.30 -91.59 -8.76 3 0 16.74 -999 ? O1 CIT B 103 >ASN.B 44 -14.17 -92.08 -13.77 -14.12 -92.41 -15.86 -14.15 -92.24 -14.81 2 0 13.13 -999 ? O1 EDO A 103 >ARG.B 45 -20.16 -94.56 -11.95 -20.30 -94.61 -8.86 -20.23 -94.59 -10.40 2 0 19.51 -999 ? O2 EDO A 103 >ASP.B 46 -15.09 -95.32 -17.31 -13.96 -95.71 -19.04 -14.52 -95.51 -18.17 2 0 11.17 -999 ? O1 EDO A 103 >PHE.B 47 -21.43 -95.11 -18.48 -22.73 -94.18 -16.16 -22.08 -94.64 -17.32 3 0 12.19 -999 ? O2 EDO A 103 >GLU.B 48 -18.45 -94.97 -24.16 -18.00 -93.30 -25.45 -18.23 -94.13 -24.80 2 0 3.87 -999 ? O1 EDO A 103 >GLN.B 49 -15.66-100.57 -21.23 -16.63-100.94 -19.40 -16.15-100.76 -20.31 2 0 13.56 -999 ? O1 EDO A 103 >LYS.B 50 -12.18 -95.61 -22.40 -12.70 -95.25 -27.68 -12.44 -95.43 -25.04 2 0 6.61 -999 ? O1 EDO A 103 >SER.B 51 -10.51 -94.26 -19.23 -12.52 -93.00 -18.57 -11.52 -93.63 -18.90 2 0 11.29 -999 ? O1 EDO A 103 >GLU.B 52 -10.99 -99.25 -18.20 -12.86 -99.70 -17.22 -11.93 -99.48 -17.71 2 0 15.03 -999 ? O1 EDO A 103 >ARG.B 53 -3.89 -94.19 -17.38 -1.01 -93.51 -18.29 -2.45 -93.85 -17.84 2 0 13.69 -999 ? O3 CIT B 103 >TYR.B 54 -7.50 -91.25 -15.39 -5.20 -90.61 -16.79 -6.35 -90.93 -16.09 3 0 11.82 -999 ? O7 CIT B 103 >PRO.B 55 -9.50 -94.94 -10.03 -10.73 -93.99 -11.64 -10.11 -94.47 -10.83 3 0 14.55 -999 ? O7 CIT B 103 >TYR^B 56 -12.59 -89.99 -7.35 -14.34 -88.50 -5.72 -13.46 -89.24 -6.54 3 0 12.51 -999 ? O1 CIT B 103 >GLY^B 57 -11.79 -87.06 -10.80 -12.42 -87.11 -10.35 -12.11 -87.08 -10.57 1 0 9.92 -999 ? O7 CIT B 103 >PHE^B 58 -11.14 -82.54 -8.78 -8.55 -81.62 -8.22 -9.85 -82.08 -8.50 3 0 -4.80 -999 ? O1 CIT B 103s >LEU^B 59 -14.93 -80.44 -13.27 -15.13 -79.38 -15.15 -15.03 -79.91 -14.21 3 0 10.90 -999 ? O2 CIT B 103 >CYH^B 60 -13.21 -76.65 -11.34 -11.36 -77.24 -9.40 -12.28 -76.95 -10.37 2 0 5.88 -999 ? O1 CIT B 103 >THR^B 61 -14.77 -73.96 -13.47 -16.75 -74.09 -14.33 -15.76 -74.02 -13.90 2 0 13.51 -999 ? O2 CIT B 103 >PHE^B 62 -10.74 -71.50 -12.21 -9.68 -73.15 -10.21 -10.21 -72.32 -11.21 3 0 8.69 -999 ? O2 CIT B 103 >THR.B 63 -14.04 -67.28 -14.71 -15.31 -65.71 -13.86 -14.67 -66.49 -14.28 2 0 17.42 -999 ? O2 CIT B 103 >ASP~B 64 -10.52 -64.96 -16.20 -10.45 -63.85 -14.34 -10.48 -64.41 -15.27 2 0 16.93 -999 ? O2 CIT B 103 >LYS~B 65 -6.80 -67.21 -15.70 -1.99 -68.70 -15.44 -4.39 -67.96 -15.57 2 0 11.82 -999 ? O5 CIT B 103 >ALA~B 66 -6.46 -64.83 -12.71 -6.93 -63.35 -12.67 -6.69 -64.09 -12.69 2 0 16.27 -999 ? O2 CIT B 103 >ALA~B 67 -9.08 -66.99 -10.93 -10.52 -67.16 -11.45 -9.80 -67.08 -11.19 2 0 13.32 -999 ? O2 CIT B 103 >LEU~B 68 -6.89 -70.80 -13.14 -5.91 -72.71 -13.57 -6.40 -71.75 -13.35 3 0 8.47 -999 ? O2 CIT B 103 >ASP~B 69 -3.36 -67.32 -11.09 -2.69 -67.52 -13.12 -3.03 -67.42 -12.11 2 0 11.84 -999 ? O5 CIT B 103 >ALA~B 70 -5.62 -67.50 -7.22 -6.87 -66.61 -7.10 -6.25 -67.06 -7.16 2 0 12.64 -999 ? O1 CIT B 103 >TYR~B 71 -7.69 -73.33 -7.58 -7.82 -76.09 -7.52 -7.76 -74.71 -7.55 3 0 -4.80 -999 ? O1 CIT B 103s >ALA~B 72 -3.15 -72.37 -7.72 -2.41 -71.95 -8.98 -2.78 -72.16 -8.35 2 0 6.61 -999 ? O5 CIT B 103 >VAL~B 73 -1.33 -70.23 -5.12 -1.15 -68.20 -5.99 -1.24 -69.21 -5.56 3 0 9.89 -999 ? O5 CIT B 103 >HIS~B 74 -6.17 -70.41 -1.18 -7.13 -69.87 0.61 -6.65 -70.14 -0.29 3 0 11.72 -999 ? O1 CIT B 103 >PRO~B 75 -2.55 -70.49 1.91 -2.45 -71.98 0.19 -2.50 -71.23 1.05 3 0 12.34 -999 ? O5 CIT B 103 >THR~B 76 -5.26 -74.63 1.23 -7.08 -74.24 2.38 -6.17 -74.43 1.80 2 0 11.27 -999 ? O1 CIT B 103 >HIS~B 77 -4.95 -75.61 -4.83 -4.00 -76.59 -6.41 -4.48 -76.10 -5.62 3 0 -4.07 -999 ? O1 CIT B 103s >GLN~B 78 -0.37 -74.67 -3.06 0.37 -75.53 -4.88 0.00 -75.10 -3.97 2 0 5.40 -999 ? O5 CIT B 103 >ARG~B 79 -3.07 -78.73 4.51 -0.79 -79.91 6.20 -1.93 -79.32 5.35 2 0 -14.20 -999 ? C2 CIT B 103s >ALA~B 80 -4.95 -80.68 -0.86 -6.33 -80.07 -1.20 -5.64 -80.37 -1.03 2 0 6.55 -999 ? O1 CIT B 103 >GLY~B 81 -2.88 -80.95 -4.07 -2.67 -81.14 -3.34 -2.77 -81.05 -3.70 1 0 3.85 -999 ? C2 CIT B 103 >GLY~B 82 0.09 -82.40 -2.15 -0.72 -82.64 -2.19 -0.32 -82.52 -2.17 1 0 6.34 -999 ? C4 CIT B 103 >MET?B 83 -2.31 -85.02 -0.77 -4.92 -83.80 2.48 -3.62 -84.41 0.85 2 0 10.89 -999 ? C2 CIT B 103 >LEU~B 84 -4.22 -84.99 -5.23 -6.38 -84.46 -5.12 -5.30 -84.73 -5.17 3 0 5.53 -999 ? C2 CIT B 103 >VAL~B 85 0.08 -86.24 -5.56 1.68 -84.87 -6.24 0.88 -85.56 -5.90 3 0 5.17 -999 ? O3 CIT B 103 >ALA~B 86 1.15 -88.46 -2.64 1.44 -87.94 -1.23 1.30 -88.20 -1.94 2 0 9.94 -999 ? C4 CIT B 103 >SER~B 87 -2.02 -90.62 -3.15 -3.50 -89.66 -1.50 -2.76 -90.14 -2.33 2 0 10.61 -999 ? C4 CIT B 103 >CYH~B 88 -1.45 -91.33 -6.89 -3.47 -89.59 -7.60 -2.46 -90.46 -7.25 2 0 7.91 -999 ? O3 CIT B 103 >ARG.B 89 0.32 -96.47 -11.54 1.69 -95.10 -13.99 1.01 -95.78 -12.76 2 0 13.25 -999 ? O3 CIT B 103 >ASN~B 90 4.74 -92.94 -10.60 5.13 -95.02 -10.92 4.93 -93.98 -10.76 2 0 13.61 -999 ? O3 CIT B 103 >GLY~B 91 3.29 -89.28 -7.61 2.92 -89.60 -8.27 3.10 -89.44 -7.94 1 0 7.97 -999 ? O3 CIT B 103 >ALA~B 92 2.19 -86.50 -9.98 2.87 -85.11 -10.07 2.53 -85.80 -10.02 2 0 4.16 -999 ? O3 CIT B 103 >ASP~B 93 3.85 -90.04 -12.91 5.79 -89.33 -13.36 4.82 -89.69 -13.14 2 0 9.77 -999 ? O3 CIT B 103 >GLY.B 94 -0.55 -90.47 -11.82 -0.50 -89.64 -11.85 -0.52 -90.06 -11.84 1 0 8.02 -999 ? O3 CIT B 103 >ILE^B 95 -2.26 -86.18 -11.26 -2.63 -85.42 -10.05 -2.44 -85.80 -10.66 3 0 -3.76 -999 ? O3 CIT B 103s >LEU^B 96 -4.76 -86.79 -16.51 -5.13 -86.53 -18.64 -4.94 -86.66 -17.57 3 0 9.68 -999 ? O7 CIT B 103 >VAL^B 97 -4.71 -82.19 -15.63 -3.98 -80.93 -13.97 -4.35 -81.56 -14.80 3 0 5.04 -999 ? O6 CIT B 103 >VAL^B 98 -6.59 -80.54 -18.55 -7.74 -81.60 -20.10 -7.17 -81.07 -19.32 3 0 10.08 -999 ? O6 CIT B 103 >ASP^B 99 -6.25 -75.74 -18.43 -5.37 -76.29 -16.56 -5.81 -76.01 -17.50 2 0 7.47 -999 ? O6 CIT B 103 >LEU^B 100 -11.19 -77.10 -21.71 -11.33 -79.05 -22.56 -11.26 -78.07 -22.14 3 0 13.83 -999 ? O2 EDO A 103 >GLU^B 101 -9.80 -70.18 -23.04 -8.26 -68.88 -23.69 -9.03 -69.53 -23.36 2 0 17.79 -999 ? O2 CIT B 103 >VAL^B 102 -14.16 -72.52 -23.46 -14.77 -73.99 -21.92 -14.47 -73.26 -22.69 3 0 16.32 -999 ? O2 EDO A 103 >GLY.C 0 -58.43 -72.91 -14.46 -58.32 -72.08 -14.62 -58.38 -72.50 -14.54 1 0 18.38 -999 ? O2 CIT C 104 >MET?C 1 -57.97 -70.33 -17.20 -60.09 -67.28 -19.11 -59.03 -68.80 -18.15 2 0 17.06 -999 ? O1 CIT C 104 >LEU.C 2 -53.70 -71.21 -19.02 -53.04 -73.06 -18.04 -53.37 -72.14 -18.53 3 0 11.85 -999 ? O2 CIT C 104 >TYR.C 3 -53.80 -64.78 -18.50 -56.24 -63.43 -18.40 -55.02 -64.10 -18.45 3 0 14.43 -999 ? O1 CIT C 104 >HIS.C 4 -48.57 -69.23 -23.42 -46.84 -70.10 -24.25 -47.71 -69.66 -23.84 3 0 -4.06 -999 ? O2 CIT C 104s >LEU.C 5 -47.11 -63.91 -20.44 -47.42 -61.80 -20.36 -47.26 -62.85 -20.40 3 0 10.11 -999 ? O2 CIT C 104 >VAL.C 6 -44.00 -64.86 -23.91 -44.05 -66.46 -25.42 -44.02 -65.66 -24.67 3 0 5.25 -999 ? O2 CIT C 104 >MET?C 7 -41.23 -62.20 -23.62 -43.29 -60.17 -21.98 -42.26 -61.18 -22.80 2 0 11.40 -999 ? O2 CIT C 104 >LEU.C 8 -39.23 -61.79 -27.77 -40.69 -63.13 -28.70 -39.96 -62.46 -28.23 3 0 8.17 -999 ? C4 CIT C 104 >GLU.C 9 -32.84 -60.90 -25.08 -31.62 -62.01 -23.74 -32.23 -61.45 -24.41 2 0 12.64 -999 ? O3 CIT C 104 >PRO.C 10 -36.22 -58.57 -29.82 -34.67 -60.13 -29.45 -35.44 -59.35 -29.64 3 0 12.56 -999 ? C4 CIT C 104 >GLU.C 11 -28.53 -61.63 -31.10 -27.44 -63.52 -31.48 -27.98 -62.57 -31.29 2 0 13.80 -999 ? O2 EDO C 103 >GLY.C 12 -29.72 -59.63 -35.07 -30.25 -59.10 -34.73 -29.98 -59.37 -34.90 1 0 8.94 -999 ? O2 EDO C 103 >GLY~C 14 -33.73 -58.46 -38.99 -33.50 -58.72 -38.29 -33.61 -58.59 -38.64 1 0 3.87 -999 ? C1 EDO C 103 >ALA~C 15 -34.94 -60.08 -35.79 -34.18 -60.15 -34.44 -34.56 -60.12 -35.12 2 0 8.64 -999 ? C1 EDO C 103 >MET?C 16 -37.98 -57.80 -35.30 -39.13 -57.00 -32.20 -38.56 -57.40 -33.75 2 0 11.29 -999 ? C1 EDO C 103 >ASP~C 17 -38.40 -57.92 -40.13 -38.13 -55.84 -40.46 -38.26 -56.88 -40.30 2 0 -3.95 -999 ? O1 EDO C 103s >ARG~C 18 -37.03 -63.20 -40.52 -36.73 -60.67 -42.23 -36.88 -61.94 -41.37 2 0 -3.10 -999 ? O1 EDO C 103s >ILE~C 19 -40.31 -60.92 -33.77 -39.93 -60.85 -32.37 -40.12 -60.88 -33.07 3 0 10.69 -999 ? C2 CIT C 104 >MET?C 20 -43.62 -59.65 -36.62 -44.21 -57.09 -34.55 -43.91 -58.37 -35.59 2 0 11.92 -999 ? O1 EDO C 103 >GLU~C 21 -42.63 -61.47 -41.32 -40.73 -61.80 -42.26 -41.68 -61.64 -41.79 2 0 6.35 -999 ? O1 EDO C 103 >ALA~C 22 -44.35 -64.88 -36.60 -43.33 -65.13 -35.53 -43.84 -65.01 -36.06 2 0 8.59 -999 ? C2 CIT C 104 >MET?C 23 -47.08 -62.69 -35.05 -46.19 -61.97 -31.79 -46.63 -62.33 -33.42 2 0 8.44 -999 ? O1 CIT C 104 >ALA~C 24 -48.96 -62.61 -38.35 -48.38 -62.01 -39.66 -48.67 -62.31 -39.01 2 0 13.64 -999 ? O1 EDO C 103 >ILE~C 25 -47.45 -67.33 -38.46 -46.51 -68.25 -38.97 -46.98 -67.79 -38.72 3 0 10.51 -999 ? O4 CIT E 104 >LEU~C 26 -49.52 -66.10 -33.65 -48.01 -67.36 -32.58 -48.76 -66.73 -33.11 3 0 6.49 -999 ? O1 CIT C 104 >ASP~C 27 -53.05 -62.70 -36.68 -52.55 -61.06 -35.50 -52.80 -61.88 -36.09 2 0 13.15 -999 ? O1 CIT C 104 >GLY~C 28 -54.23 -66.35 -38.67 -54.07 -66.53 -37.88 -54.15 -66.44 -38.28 1 0 13.91 -999 ? O1 CIT C 104 >LEU~C 29 -52.67 -69.81 -35.63 -52.40 -71.85 -34.94 -52.54 -70.83 -35.29 3 0 9.96 -999 ? O1 CIT C 104 >ALA~C 30 -55.86 -67.89 -33.27 -55.60 -66.49 -32.65 -55.73 -67.19 -32.96 2 0 11.26 -999 ? O1 CIT C 104 >PRO~C 31 -58.53 -66.13 -36.37 -58.65 -67.68 -34.76 -58.59 -66.90 -35.57 3 0 15.07 -999 ? O1 CIT C 104 >GLU~C 32 -57.76 -71.18 -37.96 -56.39 -71.86 -39.44 -57.08 -71.52 -38.70 2 0 15.71 -999 ? O1 CIT C 104 >LEU~C 33 -56.84 -72.33 -31.44 -54.95 -73.21 -32.04 -55.90 -72.77 -31.74 3 0 11.24 -999 ? O1 CIT C 104 >PRO.C 34 -61.88 -74.47 -30.79 -60.99 -72.43 -30.56 -61.43 -73.45 -30.67 3 0 16.35 -999 ? O1 CIT C 104 >GLY.C 35 -59.78 -72.68 -26.82 -59.58 -72.16 -27.37 -59.68 -72.42 -27.09 1 0 14.42 -999 ? O1 CIT C 104 >LEU^C 36 -56.44 -69.64 -28.68 -54.85 -68.19 -29.04 -55.65 -68.92 -28.86 3 0 9.93 -999 ? O1 CIT C 104 >THR^C 37 -59.71 -66.76 -26.49 -61.02 -66.76 -24.80 -60.37 -66.76 -25.64 2 0 15.86 -999 ? O1 CIT C 104 >GLU^C 38 -57.71 -61.40 -26.14 -56.90 -60.07 -24.69 -57.31 -60.73 -25.42 2 0 15.02 -999 ? O1 CIT C 104 >PHE^C 39 -52.46 -63.56 -30.58 -49.96 -63.04 -31.67 -51.21 -63.30 -31.13 3 0 8.82 -999 ? O1 CIT C 104 >ARG^C 40 -54.81 -57.72 -27.86 -56.93 -55.49 -27.28 -55.87 -56.61 -27.57 2 0 17.96 -999 ? O1 CIT C 104 >HIS^C 41 -48.63 -58.94 -31.36 -49.20 -58.23 -33.25 -48.91 -58.58 -32.30 3 0 12.16 -999 ? O1 CIT C 104 >GLY^C 42 -46.70 -55.40 -28.61 -46.31 -55.96 -28.16 -46.51 -55.68 -28.39 1 0 14.18 -999 ? O1 CIT C 104 >PRO^C 43 -44.37 -51.76 -28.68 -44.19 -53.81 -27.76 -44.28 -52.78 -28.22 3 0 16.83 -999 ? O1 CIT C 104 >ASN.C 44 -41.65 -54.73 -23.18 -41.30 -54.49 -21.12 -41.47 -54.61 -22.15 2 0 11.91 -999 ? O6 CIT D 103 >ARG.C 45 -43.60 -48.74 -25.39 -43.83 -48.42 -28.42 -43.72 -48.58 -26.90 2 0 18.33 -999 ? O6 CIT D 103 >ASP.C 46 -39.78 -51.61 -19.74 -38.72 -52.22 -18.01 -39.25 -51.92 -18.87 2 0 10.22 -999 ? O6 CIT D 103 >PHE.C 47 -44.27 -47.07 -18.55 -45.83 -46.91 -20.85 -45.05 -46.99 -19.70 3 0 10.29 -999 ? O6 CIT D 103 >GLU.C 48 -42.30 -49.27 -13.16 -43.26 -50.35 -11.60 -42.78 -49.81 -12.38 2 0 -2.75 -999 ? O6 CIT D 103s >GLN.C 49 -36.24 -47.79 -16.21 -35.91 -47.13 -18.17 -36.08 -47.46 -17.19 2 0 12.61 -999 ? O3 CIT D 103 >LYS.C 50 -37.55 -53.70 -14.59 -37.99 -53.17 -9.73 -37.77 -53.43 -12.16 2 0 -4.07 -999 ? O4 CIT D 103s >SER.C 51 -37.45 -55.70 -17.84 -39.73 -55.02 -18.48 -38.59 -55.36 -18.16 2 0 10.55 -999 ? O6 CIT D 103 >GLU.C 52 -34.68 -51.65 -19.33 -36.18 -50.53 -20.46 -35.43 -51.09 -19.89 2 0 13.74 -999 ? O6 CIT D 103 >ARG.C 53 -32.79 -60.68 -20.12 -31.86 -63.57 -19.68 -32.32 -62.12 -19.90 2 0 12.90 -999 ? O3 CIT C 104 >TYR.C 54 -37.68 -60.04 -21.64 -36.40 -62.19 -20.44 -37.04 -61.11 -21.04 3 0 11.88 -999 ? O3 CIT C 104 >PRO.C 55 -36.58 -55.92 -26.97 -38.04 -55.79 -25.30 -37.31 -55.86 -26.13 3 0 15.29 -999 ? C4 CIT C 104 >TYR^C 56 -42.22 -57.30 -29.47 -44.48 -56.93 -30.98 -43.35 -57.11 -30.22 3 0 12.84 -999 ? O1 CIT C 104 >GLY^C 57 -43.76 -59.88 -26.01 -44.15 -59.35 -26.49 -43.95 -59.62 -26.25 1 0 10.09 -999 ? O1 CIT C 104 >PHE^C 58 -46.77 -63.30 -28.01 -45.69 -65.82 -28.47 -46.23 -64.56 -28.24 3 0 5.01 -999 ? O1 CIT C 104 >LEU^C 59 -50.97 -61.87 -23.60 -52.03 -62.27 -21.69 -51.50 -62.07 -22.64 3 0 10.89 -999 ? O1 CIT C 104 >CYH^C 60 -52.33 -65.92 -25.34 -50.87 -66.80 -27.39 -51.60 -66.36 -26.37 2 0 5.84 -999 ? O1 CIT C 104 >THR^C 61 -55.37 -66.53 -23.20 -56.60 -65.01 -22.30 -55.98 -65.77 -22.75 2 0 13.10 -999 ? O1 CIT C 104 >PHE^C 62 -54.36 -71.13 -24.12 -52.54 -70.86 -26.21 -53.45 -70.99 -25.16 3 0 8.35 -999 ? O1 CIT C 104 >THR.C 63 -59.58 -71.81 -21.66 -61.47 -72.44 -22.48 -60.53 -72.12 -22.07 2 0 16.93 -999 ? O1 CIT C 104 >ASP~C 64 -58.61 -75.90 -20.03 -59.53 -76.58 -21.83 -59.07 -76.24 -20.93 2 0 16.62 -999 ? O2 CIT C 104 >LYS~C 65 -54.48 -76.82 -20.35 -50.27 -79.60 -20.08 -52.37 -78.21 -20.22 2 0 12.16 -999 ? O6 CIT C 104 >ALA~C 66 -56.01 -78.91 -23.21 -57.42 -79.56 -23.18 -56.71 -79.24 -23.20 2 0 15.90 -999 ? O2 CIT C 104 >ALA~C 67 -56.44 -75.71 -25.21 -57.34 -74.53 -24.80 -56.89 -75.12 -25.00 2 0 13.02 -999 ? O1 CIT C 104 >LEU~C 68 -52.21 -74.51 -23.05 -50.26 -73.52 -22.72 -51.23 -74.02 -22.89 3 0 8.19 -999 ? O2 CIT C 104 >ASP~C 69 -52.04 -79.48 -24.90 -51.32 -79.68 -22.91 -51.68 -79.58 -23.91 2 0 11.49 -999 ? O6 CIT C 104 >ALA~C 70 -53.57 -78.01 -28.80 -55.09 -77.85 -28.87 -54.33 -77.93 -28.83 2 0 12.51 -999 ? O1 CIT C 104 >TYR~C 71 -51.05 -72.34 -28.88 -49.19 -70.29 -28.96 -50.12 -71.32 -28.92 3 0 -4.77 -999 ? O1 CIT C 104s >ALA~C 72 -48.37 -76.06 -28.58 -48.03 -76.66 -27.22 -48.20 -76.36 -27.90 2 0 6.17 -999 ? O6 CIT C 104 >VAL~C 73 -48.47 -79.10 -30.95 -49.67 -80.73 -29.99 -49.07 -79.92 -30.47 3 0 9.64 -999 ? O6 CIT C 104 >HIS~C 74 -52.01 -75.95 -35.03 -53.03 -75.67 -36.85 -52.52 -75.81 -35.94 3 0 12.10 -999 ? O1 CIT C 104 >PRO~C 75 -49.51 -79.01 -37.82 -48.49 -77.50 -36.49 -49.00 -78.25 -37.16 3 0 11.56 -999 ? O5 CIT C 104 >THR~C 76 -48.60 -73.65 -37.71 -50.17 -72.60 -38.82 -49.38 -73.13 -38.26 2 0 11.98 -999 ? O1 CIT C 104 >HIS~C 77 -47.52 -72.84 -31.64 -46.16 -72.52 -30.07 -46.84 -72.68 -30.86 3 0 -4.31 -999 ? O1 CIT C 104s >GLN~C 78 -45.06 -77.16 -33.78 -43.65 -77.62 -32.32 -44.36 -77.39 -33.05 2 0 5.88 -999 ? O5 CIT C 104 >ARG~C 79 -44.05 -71.70 -41.14 -41.97 -73.26 -42.81 -43.01 -72.48 -41.98 2 0 -3.25 -999 ? O5 CIT E 104s >ALA~C 80 -44.02 -69.49 -35.47 -45.39 -69.01 -34.93 -44.70 -69.25 -35.20 2 0 6.86 -999 ? O1 CIT C 104 >GLY~C 81 -42.25 -71.08 -32.51 -42.01 -70.90 -33.26 -42.13 -70.99 -32.88 1 0 -3.48 -999 ? O5 CIT C 104s >GLY~C 82 -39.15 -71.79 -34.65 -39.56 -71.08 -34.59 -39.36 -71.43 -34.62 1 0 6.29 -999 ? O5 CIT C 104 >MET?C 83 -39.14 -68.23 -36.02 -41.89 -67.07 -39.09 -40.51 -67.65 -37.56 2 0 8.31 -999 ? O4 CIT E 104 >LEU~C 84 -40.27 -67.07 -31.42 -42.20 -66.04 -31.34 -41.24 -66.55 -31.38 3 0 4.99 -999 ? C2 CIT C 104 >VAL~C 85 -36.33 -69.19 -31.32 -36.06 -71.31 -30.68 -36.19 -70.25 -31.00 3 0 -4.99 -999 ? O4 CIT C 104s >ALA~C 86 -34.14 -68.24 -34.30 -34.26 -68.82 -35.71 -34.20 -68.53 -35.01 2 0 9.98 -999 ? O4 CIT C 104 >SER~C 87 -34.89 -64.48 -33.73 -36.72 -64.13 -35.26 -35.80 -64.30 -34.49 2 0 9.82 -999 ? O2 EDO C 103 >CYH~C 88 -33.74 -64.43 -30.10 -36.33 -64.14 -29.21 -35.04 -64.29 -29.65 2 0 7.95 -999 ? C4 CIT C 104 >ARG.C 89 -28.11 -62.04 -25.95 -25.81 -62.98 -24.03 -26.96 -62.51 -24.99 2 0 16.36 -999 ? O3 CIT C 104 >ASN~C 90 -28.43 -67.52 -26.32 -26.35 -67.01 -26.21 -27.39 -67.27 -26.26 2 0 14.00 -999 ? O3 CIT C 104 >GLY~C 91 -32.10 -69.17 -29.20 -32.06 -68.72 -28.53 -32.08 -68.95 -28.87 1 0 8.26 -999 ? O4 CIT C 104 >ALA~C 92 -34.62 -70.50 -26.65 -34.98 -71.98 -26.48 -34.80 -71.24 -26.57 2 0 4.69 -999 ? O3 CIT C 104 >ASP~C 93 -31.09 -69.02 -23.74 -30.42 -70.95 -23.20 -30.75 -69.98 -23.47 2 0 9.74 -999 ? O3 CIT C 104 >GLY.C 94 -33.74 -65.54 -25.16 -34.31 -66.15 -25.05 -34.02 -65.85 -25.11 1 0 8.41 -999 ? O3 CIT C 104 >ILE^C 95 -38.13 -67.40 -25.52 -38.90 -67.67 -26.70 -38.51 -67.54 -26.11 3 0 4.07 -999 ? O3 CIT C 104 >LEU^C 96 -39.14 -64.82 -20.28 -39.32 -64.46 -18.13 -39.23 -64.64 -19.20 3 0 9.85 -999 ? O3 CIT C 104 >VAL^C 97 -42.51 -68.03 -20.96 -43.23 -69.37 -22.52 -42.87 -68.70 -21.74 3 0 -5.06 -999 ? O7 CIT C 104s >VAL^C 98 -44.95 -67.54 -18.00 -44.95 -65.90 -16.52 -44.95 -66.72 -17.26 3 0 10.01 -999 ? O2 CIT C 104 >ASP^C 99 -48.10 -71.15 -17.98 -47.22 -71.52 -19.90 -47.66 -71.33 -18.94 2 0 7.14 -999 ? O2 CIT C 104 >LEU^C 100 -50.61 -66.45 -14.87 -49.30 -65.03 -13.86 -49.96 -65.74 -14.37 3 0 13.72 -999 ? O2 CIT D 103 >GLU^C 101 -54.73 -72.07 -13.37 -54.79 -74.07 -12.73 -54.76 -73.07 -13.05 2 0 17.42 -999 ? O2 CIT C 104 >VAL^C 102 -55.86 -67.26 -13.11 -55.18 -65.88 -14.70 -55.52 -66.57 -13.91 3 0 16.13 -999 ? O2 CIT D 103 >ASN.D -5 -38.30 -48.37 -26.01 -39.87 -49.66 -25.30 -39.08 -49.01 -25.65 2 0 16.01 -999 ? O6 CIT D 103 >LEU.D -4 -41.19 -43.16 -26.17 -40.23 -41.76 -24.83 -40.71 -42.46 -25.50 3 0 18.19 -999 ? O6 CIT D 103 >TYR.D -3 -47.55 -44.73 -24.06 -50.31 -44.96 -24.07 -48.93 -44.85 -24.07 3 0 15.53 -999 ? O6 CIT D 103 >PHE.D -2 -47.44 -44.05 -31.00 -48.26 -42.60 -33.24 -47.85 -43.33 -32.12 3 0 21.74 -999 ? O1 EDO C 103 >GLY.D 0 -52.56 -47.08 -27.07 -52.40 -46.76 -26.33 -52.48 -46.92 -26.70 1 0 18.60 -999 ? O6 CIT D 103 >MET?D 1 -53.78 -49.85 -24.53 -57.08 -52.69 -24.44 -55.43 -51.27 -24.49 2 0 17.12 -999 ? O2 CIT D 103 >LEU.D 2 -50.75 -50.35 -21.01 -49.33 -48.73 -21.36 -50.04 -49.54 -21.19 3 0 11.83 -999 ? O6 CIT D 103 >TYR.D 3 -52.22 -56.59 -21.84 -54.67 -57.25 -23.07 -53.44 -56.92 -22.45 3 0 14.21 -999 ? O2 CIT D 103 >HIS.D 4 -48.69 -53.09 -14.95 -47.44 -52.48 -13.37 -48.06 -52.78 -14.16 3 0 -4.16 -999 ? O2 CIT D 103s >LEU.D 5 -47.13 -58.77 -17.09 -46.91 -60.97 -17.12 -47.02 -59.87 -17.10 3 0 9.99 -999 ? O2 CIT D 103 >VAL.D 6 -45.94 -58.22 -12.52 -46.20 -56.61 -11.06 -46.07 -57.42 -11.79 3 0 4.78 -999 ? C2 CIT D 103 >MET?D 7 -44.03 -61.45 -11.72 -45.56 -63.15 -14.06 -44.80 -62.30 -12.89 2 0 10.84 -999 ? C2 CIT D 103 >LEU.D 8 -44.08 -61.92 -7.09 -45.57 -60.32 -6.88 -44.82 -61.12 -6.98 3 0 7.74 -999 ? C2 CIT D 103 >GLU.D 9 -37.48 -64.35 -6.95 -35.58 -63.73 -7.61 -36.53 -64.04 -7.28 2 0 12.31 -999 ? O4 CIT D 103 >PRO.D 10 -43.06 -65.39 -4.11 -41.07 -64.39 -3.73 -42.07 -64.89 -3.92 3 0 12.56 -999 ? O4 CIT D 103 >GLU.D 11 -36.27 -63.51 0.47 -34.79 -65.02 0.31 -35.53 -64.26 0.39 2 0 15.90 -999 ? O4 CIT D 103 >GLY.D 12 -38.99 -65.10 3.52 -39.52 -65.51 3.06 -39.25 -65.30 3.29 1 0 16.65 -999 ? O4 CIT D 103 >GLY~D 14 -44.90 -65.50 5.30 -44.33 -65.47 4.79 -44.61 -65.49 5.04 1 0 17.95 -999 ? O7 CIT D 103 >ALA~D 15 -43.98 -63.95 1.87 -42.83 -64.36 0.99 -43.41 -64.16 1.43 2 0 14.37 -999 ? O4 CIT D 103 >MET?D 16 -46.85 -65.69 0.09 -46.73 -66.45 -3.28 -46.79 -66.07 -1.60 2 0 13.94 -999 ? C2 CIT D 103 >ASP~D 17 -49.27 -65.18 4.30 -49.35 -67.27 4.77 -49.31 -66.22 4.53 2 0 19.08 -999 ? O1 CIT D 103 >ARG~D 18 -45.95 -58.51 3.75 -43.82 -60.51 4.85 -44.88 -59.51 4.30 2 0 14.38 -999 ? O7 CIT D 103 >ILE~D 19 -47.69 -62.31 -2.28 -46.71 -62.56 -3.24 -47.20 -62.43 -2.76 3 0 10.71 -999 ? C2 CIT D 103 >MET?D 20 -52.14 -62.94 -1.17 -52.00 -65.38 -3.31 -52.07 -64.16 -2.24 2 0 13.76 -999 ? O1 CIT D 103 >ALA~D 22 -51.90 -57.58 -1.45 -50.39 -57.48 -1.80 -51.14 -57.53 -1.63 2 0 7.88 -999 ? O1 CIT D 103 >MET?D 23 -53.83 -59.53 -4.14 -51.77 -60.35 -6.65 -52.80 -59.94 -5.40 2 0 8.34 -999 ? O1 CIT D 103 >ALA~D 24 -57.08 -59.15 -2.14 -57.28 -59.76 -0.76 -57.18 -59.46 -1.45 2 0 13.47 -999 ? O1 CIT D 103 >ILE~D 25 -55.13 -54.84 -1.03 -54.36 -54.12 -0.08 -54.75 -54.48 -0.56 3 0 10.02 -999 ? O1 CIT D 103 >LEU~D 26 -54.50 -55.45 -6.21 -52.67 -54.29 -6.23 -53.58 -54.87 -6.22 3 0 6.09 -999 ? O1 CIT D 103 >ASP~D 27 -59.24 -58.48 -5.66 -58.49 -60.09 -6.78 -58.86 -59.29 -6.22 2 0 12.70 -999 ? O1 CIT D 103 >GLY~D 28 -60.85 -54.56 -4.26 -60.32 -54.43 -4.83 -60.59 -54.50 -4.54 1 0 13.41 -999 ? O1 CIT D 103 >LEU~D 29 -57.68 -51.25 -5.98 -56.83 -49.30 -6.53 -57.25 -50.28 -6.26 3 0 9.75 -999 ? O1 CIT D 103 >ALA~D 30 -59.69 -52.65 -9.76 -59.43 -54.04 -10.31 -59.56 -53.34 -10.03 2 0 11.59 -999 ? O2 CIT D 103 >PRO~D 31 -63.59 -54.05 -8.41 -62.83 -52.40 -9.72 -63.21 -53.23 -9.06 3 0 15.24 -999 ? O1 CIT D 103 >GLU~D 32 -63.28 -49.45 -6.05 -65.42 -49.45 -6.30 -64.35 -49.45 -6.18 2 0 17.83 -999 ? O1 CIT D 103 >LEU~D 33 -59.03 -48.08 -11.15 -57.37 -47.25 -9.94 -58.20 -47.66 -10.55 3 0 11.56 -999 ? O2 CIT D 103 >PRO.D 34 -62.95 -44.98 -13.59 -62.08 -47.04 -13.86 -62.52 -46.01 -13.73 3 0 16.58 -999 ? O2 CIT D 103 >GLY.D 35 -59.28 -47.39 -16.68 -59.38 -47.87 -16.04 -59.33 -47.63 -16.36 1 0 14.30 -999 ? O2 CIT D 103 >LEU^D 36 -57.63 -50.84 -13.65 -56.92 -52.70 -12.79 -57.27 -51.77 -13.22 3 0 9.98 -999 ? O2 CIT D 103 >THR^D 37 -60.31 -53.03 -17.12 -60.51 -52.85 -19.30 -60.41 -52.94 -18.21 2 0 15.68 -999 ? O2 CIT D 103 >GLU^D 38 -59.74 -58.71 -16.88 -58.81 -60.16 -18.14 -59.27 -59.43 -17.51 2 0 15.43 -999 ? O2 CIT D 103 >PHE^D 39 -56.27 -57.17 -10.67 -54.36 -57.75 -8.75 -55.31 -57.46 -9.71 3 0 8.71 -999 ? O2 CIT D 103 >ARG^D 40 -58.50 -62.80 -14.17 -61.19 -61.71 -15.17 -59.84 -62.25 -14.67 2 0 16.76 -999 ? O2 CIT D 103 >HIS^D 41 -54.58 -62.55 -8.16 -56.00 -63.02 -6.70 -55.29 -62.78 -7.43 3 0 12.20 -999 ? O1 CIT D 103 >GLY^D 42 -52.42 -66.59 -9.79 -51.76 -66.17 -10.02 -52.09 -66.38 -9.91 1 0 14.38 -999 ? C1 CIT D 103 >PRO^D 43 -51.31 -70.72 -9.08 -50.24 -68.79 -9.64 -50.78 -69.75 -9.36 3 0 16.79 -999 ? C2 CIT D 103 >ASN.D 44 -45.79 -68.74 -12.60 -44.63 -69.00 -14.38 -45.21 -68.87 -13.49 2 0 12.24 -999 ? O2 CIT C 104 >ARG.D 45 -49.86 -74.21 -12.21 -51.35 -74.09 -9.50 -50.61 -74.15 -10.85 2 0 18.60 -999 ? O2 CIT C 104 >ASP.D 46 -43.40 -72.19 -15.23 -41.64 -71.86 -16.31 -42.52 -72.03 -15.77 2 0 10.10 -999 ? O7 CIT C 104 >PHE.D 47 -47.67 -75.88 -18.20 -50.04 -75.67 -16.72 -48.85 -75.77 -17.46 3 0 11.25 -999 ? O2 CIT C 104 >GLU.D 48 -43.06 -74.44 -22.40 -43.15 -73.03 -23.96 -43.10 -73.74 -23.18 2 0 -3.37 -999 ? O7 CIT C 104s >GLN.D 49 -39.63 -77.03 -17.22 -39.95 -78.07 -15.43 -39.79 -77.55 -16.33 2 0 12.74 -999 ? O3 CIT C 104 >LYS.D 50 -38.68 -71.02 -18.65 -36.67 -71.17 -23.06 -37.68 -71.10 -20.86 2 0 -4.40 -999 ? O3 CIT C 104s >SER.D 51 -39.50 -68.75 -15.66 -41.87 -68.85 -16.11 -40.68 -68.80 -15.88 2 0 10.41 -999 ? O7 CIT C 104 >GLU.D 52 -38.82 -73.24 -13.34 -40.85 -73.92 -12.86 -39.83 -73.58 -13.10 2 0 13.73 -999 ? O3 CIT C 104 >ARG.D 53 -35.35 -64.74 -11.54 -33.97 -62.19 -10.41 -34.66 -63.46 -10.97 2 0 12.25 -999 ? O4 CIT D 103 >TYR.D 54 -40.38 -64.36 -11.97 -38.28 -62.56 -12.44 -39.33 -63.46 -12.21 3 0 11.66 -999 ? C4 CIT D 103 >PRO.D 55 -42.58 -68.38 -6.92 -43.25 -68.18 -9.06 -42.91 -68.28 -7.99 3 0 14.93 -999 ? C2 CIT D 103 >TYR^D 56 -48.56 -65.73 -7.07 -51.35 -65.50 -6.74 -49.96 -65.62 -6.90 3 0 12.73 -999 ? C2 CIT D 103 >GLY^D 57 -47.83 -63.08 -10.81 -48.48 -63.46 -10.60 -48.15 -63.27 -10.70 1 0 9.79 -999 ? C2 CIT D 103 >PHE^D 58 -50.45 -58.79 -10.29 -49.19 -56.52 -9.21 -49.82 -57.65 -9.75 3 0 5.14 -999 ? O2 CIT D 103 >LEU^D 59 -52.26 -59.76 -16.21 -51.85 -59.33 -18.29 -52.06 -59.54 -17.25 3 0 10.68 -999 ? O2 CIT D 103 >CYH^D 60 -53.57 -55.49 -15.15 -52.62 -54.66 -12.65 -53.09 -55.08 -13.90 2 0 5.69 -999 ? O2 CIT D 103 >THR^D 61 -55.18 -54.33 -18.40 -56.25 -55.57 -19.83 -55.72 -54.95 -19.12 2 0 13.17 -999 ? O2 CIT D 103 >PHE^D 62 -53.64 -50.09 -16.77 -52.89 -50.72 -14.19 -53.26 -50.40 -15.48 3 0 8.07 -999 ? O2 CIT D 103 >THR.D 63 -57.12 -48.47 -21.28 -59.10 -47.58 -21.26 -58.11 -48.03 -21.27 2 0 16.75 -999 ? O2 CIT D 103 >ASP~D 64 -54.59 -44.85 -22.25 -55.92 -43.76 -20.99 -55.26 -44.30 -21.62 2 0 16.39 -999 ? O2 CIT D 103 >LYS~D 65 -51.02 -44.74 -19.85 -46.49 -42.75 -17.58 -48.75 -43.75 -18.72 2 0 11.29 -999 ? O6 CIT D 103 >ALA~D 66 -53.31 -42.21 -18.09 -54.48 -41.40 -18.74 -53.90 -41.81 -18.41 2 0 15.81 -999 ? O6 CIT D 103 >ALA~D 67 -55.09 -45.19 -16.51 -55.94 -46.20 -17.30 -55.51 -45.69 -16.90 2 0 12.76 -999 ? O2 CIT D 103 >LEU~D 68 -50.69 -47.26 -16.46 -48.95 -48.50 -15.98 -49.82 -47.88 -16.22 3 0 8.05 -999 ? O6 CIT D 103 >ASP~D 69 -50.36 -42.24 -14.65 -48.69 -42.23 -15.98 -49.53 -42.24 -15.31 2 0 11.20 -999 ? O6 CIT D 103 >ALA~D 70 -53.82 -43.25 -11.93 -55.23 -43.15 -12.59 -54.53 -43.20 -12.26 2 0 12.47 -999 ? O2 CIT D 103 >TYR~D 71 -52.71 -49.28 -10.92 -51.47 -51.65 -10.06 -52.09 -50.47 -10.49 3 0 -4.87 -999 ? O2 CIT D 103s >ALA~D 72 -49.69 -46.08 -9.74 -48.67 -45.48 -10.72 -49.18 -45.78 -10.23 2 0 6.22 -999 ? O5 CIT D 103 >VAL~D 73 -50.52 -43.12 -7.44 -50.65 -41.33 -8.73 -50.59 -42.22 -8.08 3 0 9.67 -999 ? O5 CIT D 103 >HIS~D 74 -56.04 -45.50 -5.82 -57.77 -45.68 -4.65 -56.90 -45.59 -5.23 3 0 11.86 -999 ? O1 CIT D 103 >PRO~D 75 -54.84 -43.22 -1.82 -53.40 -44.68 -2.79 -54.12 -43.95 -2.31 3 0 12.23 -999 ? O1 CIT D 103 >THR~D 76 -54.46 -48.52 -2.23 -56.51 -49.34 -2.20 -55.49 -48.93 -2.21 2 0 10.83 -999 ? O1 CIT D 103 >HIS~D 77 -50.59 -49.36 -6.99 -48.72 -49.85 -7.78 -49.65 -49.61 -7.38 3 0 -3.79 -999 ? O1 CIT D 103s >GLN~D 78 -48.77 -45.34 -3.70 -48.95 -43.23 -3.36 -48.86 -44.28 -3.53 2 0 9.56 -999 ? O5 CIT D 103 >ARG~D 79 -51.92 -50.29 3.38 -54.60 -50.62 1.89 -53.26 -50.46 2.64 2 0 11.98 -999 ? O1 CIT D 103 >ALA~D 80 -50.09 -53.10 -1.75 -51.22 -53.48 -2.77 -50.66 -53.29 -2.26 2 0 6.01 -999 ? O1 CIT D 103 >GLY~D 81 -46.98 -52.24 -3.70 -47.09 -52.32 -2.90 -47.03 -52.28 -3.30 1 0 3.79 -999 ? O7 CIT D 103 >GLY~D 82 -45.10 -51.83 -0.42 -45.58 -52.48 -0.67 -45.34 -52.15 -0.55 1 0 6.55 -999 ? O7 CIT D 103 >MET?D 83 -46.36 -55.20 0.75 -50.38 -55.10 1.97 -48.37 -55.15 1.36 2 0 10.29 -999 ? O1 CIT D 103 >LEU~D 84 -45.60 -56.52 -3.87 -47.40 -57.25 -4.82 -46.50 -56.88 -4.35 3 0 5.41 -999 ? O7 CIT D 103 >VAL~D 85 -41.64 -55.25 -2.14 -40.79 -53.26 -2.65 -41.21 -54.25 -2.40 3 0 5.32 -999 ? O4 CIT D 103 >ALA~D 86 -41.56 -56.37 1.55 -42.57 -55.96 2.61 -42.06 -56.17 2.08 2 0 10.50 -999 ? O7 CIT D 103 >SER~D 87 -42.31 -59.94 0.40 -44.63 -59.72 0.96 -43.47 -59.83 0.68 2 0 10.80 -999 ? O7 CIT D 103 >CYH.D 88 -39.77 -60.40 -2.46 -41.70 -60.01 -4.38 -40.73 -60.21 -3.42 2 0 7.80 -999 ? O4 CIT D 103 >ARG.D 89 -33.66 -63.91 -4.16 -31.56 -62.89 -6.20 -32.61 -63.40 -5.18 2 0 14.10 -999 ? O4 CIT D 103 >ASN~D 90 -32.84 -58.19 -3.59 -31.15 -59.37 -2.96 -32.00 -58.78 -3.27 2 0 12.97 -999 ? O4 CIT D 103 >GLY~D 91 -37.22 -56.09 -2.55 -36.90 -56.51 -3.17 -37.06 -56.30 -2.86 1 0 7.26 -999 ? O4 CIT D 103 >ALA~D 92 -37.94 -54.38 -5.87 -37.79 -52.88 -6.10 -37.87 -53.63 -5.99 2 0 3.89 -999 ? O4 CIT D 103 >ASP~D 93 -33.74 -56.68 -6.93 -32.62 -54.89 -6.89 -33.18 -55.79 -6.91 2 0 9.04 -999 ? O4 CIT D 103 >GLY.D 94 -37.37 -59.60 -7.12 -37.72 -58.85 -7.30 -37.55 -59.23 -7.21 1 0 7.85 -999 ? O4 CIT D 103 >ILE^D 95 -41.00 -56.86 -8.36 -42.24 -56.40 -7.61 -41.62 -56.63 -7.99 3 0 -3.78 -999 ? O4 CIT D 103s >LEU^D 96 -40.15 -59.46 -13.69 -39.38 -59.80 -15.68 -39.76 -59.63 -14.69 3 0 9.60 -999 ? C4 CIT D 103 >VAL^D 97 -42.63 -55.58 -14.47 -43.66 -54.04 -13.31 -43.14 -54.81 -13.89 3 0 5.40 -999 ? O6 CIT D 103 >VAL^D 98 -43.56 -55.67 -18.17 -43.36 -57.44 -19.52 -43.46 -56.56 -18.85 3 0 10.08 -999 ? O6 CIT D 103 >ASP^D 99 -45.56 -51.53 -19.41 -45.45 -51.27 -17.31 -45.51 -51.40 -18.36 2 0 6.89 -999 ? O6 CIT D 103 >LEU^D 100 -47.31 -55.74 -23.54 -46.04 -57.49 -23.79 -46.67 -56.61 -23.66 3 0 13.70 -999 ? O1 CIT C 104 >GLU^D 101 -48.80 -49.41 -26.57 -48.02 -47.71 -27.42 -48.41 -48.56 -26.99 2 0 17.58 -999 ? O6 CIT D 103 >VAL^D 102 -51.08 -53.84 -27.32 -51.50 -55.31 -25.65 -51.29 -54.57 -26.48 3 0 16.04 -999 ? O1 CIT C 104 >GLY.E 0 -40.04 -89.68 -60.78 -40.45 -89.11 -60.45 -40.25 -89.40 -60.61 1 0 18.62 -999 ? O2 CIT E 104 >MET?E 1 -37.91 -88.80 -57.73 -35.18 -91.41 -55.99 -36.55 -90.10 -56.86 2 0 16.27 -999 ? O1 EDO E 103 >LEU.E 2 -38.80 -84.65 -55.80 -40.65 -84.17 -56.89 -39.72 -84.41 -56.34 3 0 11.93 -999 ? O2 CIT E 104 >TYR.E 3 -32.38 -85.18 -56.30 -31.27 -87.75 -56.43 -31.82 -86.47 -56.37 3 0 13.85 -999 ? O2 EDO E 103 >HIS.E 4 -36.79 -80.17 -50.97 -37.70 -78.53 -50.03 -37.25 -79.35 -50.50 3 0 -4.01 -999 ? O2 CIT E 104s >LEU.E 5 -31.38 -78.33 -53.79 -29.35 -77.38 -53.74 -30.36 -77.85 -53.76 3 0 9.65 -999 ? O2 CIT E 104 >VAL.E 6 -32.31 -75.74 -49.97 -33.95 -75.73 -48.50 -33.13 -75.73 -49.24 3 0 -5.01 -999 ? O2 CIT E 104s >MET?E 7 -29.63 -73.05 -50.02 -27.32 -75.01 -51.59 -28.47 -74.03 -50.81 2 0 11.19 -999 ? O2 CIT E 104 >LEU.E 8 -29.38 -71.26 -45.81 -30.64 -72.69 -44.86 -30.01 -71.98 -45.34 3 0 7.50 -999 ? O7 CIT E 104 >GLU.E 9 -29.02 -65.95 -49.27 -29.85 -64.26 -50.27 -29.44 -65.10 -49.77 2 0 7.76 -999 ? O1 EDO F 103 >PRO.E 10 -26.24 -68.36 -43.48 -27.68 -66.68 -43.88 -26.96 -67.52 -43.68 3 0 10.44 -999 ? O2 EDO C 103 >GLU.E 11 -29.13 -60.62 -42.01 -30.87 -59.58 -41.34 -30.00 -60.10 -41.67 2 0 -3.18 -999 ? O2 EDO C 103s >GLY.E 12 -26.84 -62.13 -38.29 -26.35 -62.68 -38.61 -26.60 -62.41 -38.45 1 0 8.67 -999 ? O2 EDO C 103 >GLY~E 14 -25.87 -66.39 -34.48 -25.98 -66.14 -35.23 -25.92 -66.27 -34.86 1 0 13.52 -999 ? O2 EDO C 103 >ALA~E 15 -27.65 -67.17 -37.74 -27.59 -66.33 -38.97 -27.62 -66.75 -38.35 2 0 10.03 -999 ? O2 EDO C 103 >MET?E 16 -25.41 -70.20 -38.42 -24.39 -71.38 -41.41 -24.90 -70.79 -39.91 2 0 13.48 -999 ? C2 EDO E 103 >ASP~E 17 -25.66 -70.40 -33.55 -23.62 -69.78 -33.29 -24.64 -70.09 -33.42 2 0 16.97 -999 ? O4 CIT C 104 >ARG~E 18 -31.14 -69.48 -33.14 -28.66 -69.19 -31.35 -29.90 -69.33 -32.24 2 0 11.85 -999 ? O4 CIT C 104 >ILE~E 19 -28.60 -72.58 -39.91 -28.56 -72.11 -41.17 -28.58 -72.34 -40.54 3 0 10.52 -999 ? O7 CIT E 104 >MET?E 20 -27.32 -75.91 -36.96 -24.76 -76.30 -39.08 -26.04 -76.10 -38.02 2 0 9.35 -999 ? C2 EDO E 103 >GLU~E 21 -29.63 -74.76 -32.54 -30.15 -73.04 -31.40 -29.89 -73.90 -31.97 2 0 9.95 -999 ? O4 CIT C 104 >ALA~E 22 -32.47 -76.71 -37.25 -32.71 -75.57 -38.23 -32.59 -76.14 -37.74 2 0 8.49 -999 ? O1 CIT E 104 >MET?E 23 -30.16 -79.32 -38.90 -29.53 -78.52 -42.10 -29.84 -78.92 -40.50 2 0 7.60 -999 ? C1 EDO E 103 >ALA~E 24 -30.19 -81.37 -35.63 -29.78 -80.79 -34.30 -29.99 -81.08 -34.96 2 0 10.19 -999 ? C1 EDO E 103 >ILE~E 25 -34.95 -80.00 -35.60 -35.93 -79.08 -35.03 -35.44 -79.54 -35.31 3 0 10.59 -999 ? O1 CIT E 104 >LEU~E 26 -33.66 -81.57 -40.46 -35.06 -80.20 -41.39 -34.36 -80.89 -40.93 3 0 6.98 -999 ? O1 CIT E 104 >ASP~E 27 -30.18 -85.04 -37.85 -28.56 -84.11 -38.91 -29.37 -84.58 -38.38 2 0 4.58 -999 ? C1 EDO E 103 >GLY~E 28 -33.85 -86.59 -36.02 -34.04 -86.37 -36.75 -33.95 -86.48 -36.39 1 0 10.11 -999 ? C1 EDO E 103 >LEU~E 29 -37.60 -84.97 -38.66 -39.68 -84.53 -39.24 -38.64 -84.75 -38.95 3 0 10.53 -999 ? O1 CIT E 104 >ALA~E 30 -35.57 -87.78 -41.46 -34.16 -87.50 -42.00 -34.87 -87.64 -41.73 2 0 7.97 -999 ? O1 EDO E 103 >PRO~E 31 -33.85 -90.76 -38.80 -35.44 -90.79 -40.43 -34.65 -90.78 -39.62 3 0 9.91 -999 ? O1 EDO E 103 >GLU~E 32 -38.66 -90.13 -37.04 -39.42 -89.20 -35.29 -39.04 -89.66 -36.16 2 0 15.49 -999 ? O1 EDO E 103 >LEU~E 33 -39.93 -88.48 -43.25 -40.89 -86.62 -42.70 -40.41 -87.55 -42.97 3 0 11.16 -999 ? O2 CIT E 104 >PRO.E 34 -42.98 -93.04 -44.37 -40.80 -92.41 -44.61 -41.89 -92.72 -44.49 3 0 16.01 -999 ? O2 CIT E 104 >GLY.E 35 -40.51 -91.26 -48.44 -40.06 -91.01 -47.82 -40.29 -91.13 -48.13 1 0 14.13 -999 ? O2 CIT E 104 >LEU^E 36 -37.36 -88.26 -46.35 -36.19 -86.49 -46.28 -36.78 -87.37 -46.31 3 0 9.77 -999 ? O2 CIT E 104 >THR^E 37 -34.67 -91.61 -48.59 -35.29 -92.29 -50.56 -34.98 -91.95 -49.57 2 0 12.88 -999 ? O1 EDO E 103 >GLU^E 38 -29.31 -89.59 -49.15 -28.25 -89.30 -51.01 -28.78 -89.44 -50.08 2 0 8.47 -999 ? O1 EDO E 103 >PHE^E 39 -31.49 -84.64 -44.22 -31.26 -82.07 -43.16 -31.38 -83.35 -43.69 3 0 -5.50 -999 ? C1 EDO E 103s >ARG^E 40 -26.02 -87.07 -46.78 -23.66 -88.91 -47.42 -24.84 -87.99 -47.10 2 0 -5.36 -999 ? O2 EDO E 103s >HIS^E 41 -27.05 -81.07 -42.95 -26.62 -81.74 -41.01 -26.83 -81.41 -41.98 3 0 -3.94 -999 ? C2 EDO E 103s >GLY^E 42 -23.13 -79.15 -45.19 -23.65 -78.62 -45.54 -23.39 -78.89 -45.37 1 0 5.78 -999 ? O2 EDO E 103 >PRO^E 43 -19.31 -77.07 -44.70 -21.34 -76.65 -45.59 -20.32 -76.86 -45.15 3 0 9.04 -999 ? O2 EDO E 103 >ASN.E 44 -21.95 -73.76 -50.02 -21.67 -73.31 -52.09 -21.81 -73.54 -51.06 2 0 11.90 -999 ? O7 CIT F 104 >ARG.E 45 -15.85 -76.39 -48.24 -16.06 -76.51 -45.19 -15.95 -76.45 -46.71 2 0 12.04 -999 ? O2 EDO E 103 >ASP.E 46 -18.60 -71.82 -53.29 -19.07 -70.50 -54.88 -18.84 -71.16 -54.09 2 0 9.98 -999 ? C4 CIT F 104 >PHE.E 47 -14.13 -76.21 -54.39 -14.06 -77.82 -52.12 -14.10 -77.02 -53.26 3 0 10.83 -999 ? O7 CIT F 104 >GLU.E 48 -15.87 -73.80 -60.06 -16.84 -74.41 -61.78 -16.36 -74.10 -60.92 2 0 -2.93 -999 ? O7 CIT F 104s >GLN.E 49 -14.41 -68.37 -56.14 -13.58 -67.15 -54.61 -13.99 -67.76 -55.38 2 0 12.99 -999 ? O4 CIT F 104 >LYS.E 50 -20.28 -69.11 -58.33 -20.00 -69.12 -63.34 -20.14 -69.12 -60.83 2 0 -4.05 -999 ? O4 CIT F 104s >SER.E 51 -22.56 -69.18 -55.26 -21.95 -71.51 -54.75 -22.26 -70.34 -55.00 2 0 10.11 -999 ? C4 CIT F 104 >ARG.E 53 -27.62 -64.57 -53.37 -30.11 -63.08 -54.45 -28.86 -63.83 -53.91 2 0 4.89 -999 ? O1 EDO F 103 >TYR.E 54 -27.09 -69.50 -51.81 -29.07 -68.22 -53.27 -28.08 -68.86 -52.54 3 0 6.56 -999 ? O1 EDO F 103 >PRO.E 55 -23.56 -68.90 -46.02 -23.20 -70.22 -47.80 -23.38 -69.56 -46.91 3 0 13.81 -999 ? O1 EDO F 103 >TYR^E 56 -24.97 -74.66 -43.96 -24.83 -77.08 -42.62 -24.90 -75.87 -43.29 3 0 8.81 -999 ? O2 EDO E 103 >GLY^E 57 -27.44 -75.79 -47.63 -26.88 -76.28 -47.26 -27.16 -76.03 -47.44 1 0 9.68 -999 ? O2 EDO E 103 >PHE^E 58 -30.99 -78.83 -46.17 -33.45 -77.60 -45.67 -32.22 -78.22 -45.92 3 0 5.04 -999 ? O2 CIT E 104 >LEU^E 59 -29.71 -82.47 -50.91 -29.82 -82.98 -52.96 -29.76 -82.73 -51.93 3 0 9.06 -999 ? O2 EDO E 103 >CYH^E 60 -33.67 -84.09 -49.32 -34.64 -82.64 -47.26 -34.16 -83.37 -48.29 2 0 5.61 -999 ? O2 CIT E 104 >THR^E 61 -34.29 -86.98 -51.72 -32.89 -88.23 -52.80 -33.59 -87.61 -52.26 2 0 11.76 -999 ? O1 EDO E 103 >PHE^E 62 -38.83 -85.80 -50.65 -38.38 -84.14 -48.46 -38.61 -84.97 -49.56 3 0 7.96 -999 ? O2 CIT E 104 >THR.E 63 -39.67 -90.87 -53.60 -40.19 -92.33 -52.07 -39.93 -91.60 -52.83 2 0 15.89 -999 ? O2 CIT E 104 >ASP~E 64 -43.79 -89.73 -55.13 -44.69 -90.60 -53.39 -44.24 -90.16 -54.26 2 0 16.37 -999 ? O2 CIT E 104 >LYS~E 65 -44.51 -85.48 -54.41 -46.90 -80.90 -53.83 -45.70 -83.19 -54.12 2 0 11.89 -999 ? O6 CIT E 104 >ALA~E 66 -46.63 -87.00 -51.63 -47.44 -88.29 -51.81 -47.03 -87.64 -51.72 2 0 15.62 -999 ? O2 CIT E 104 >ALA~E 67 -43.44 -87.76 -49.60 -42.32 -88.68 -50.03 -42.88 -88.22 -49.81 2 0 12.61 -999 ? O2 CIT E 104 >LEU~E 68 -42.16 -83.41 -51.47 -41.23 -81.44 -51.72 -41.69 -82.43 -51.59 3 0 8.13 -999 ? O2 CIT E 104 >ASP~E 69 -47.17 -83.15 -49.59 -47.36 -82.34 -51.55 -47.27 -82.75 -50.57 2 0 11.60 -999 ? O6 CIT E 104 >ALA~E 70 -45.75 -85.11 -45.81 -45.60 -86.59 -45.87 -45.67 -85.85 -45.84 2 0 12.37 -999 ? O2 CIT E 104 >TYR~E 71 -39.98 -82.79 -45.67 -37.92 -80.89 -45.44 -38.95 -81.84 -45.56 3 0 -4.78 -999 ? O2 CIT E 104s >ALA~E 72 -43.51 -80.10 -45.58 -44.16 -79.64 -46.88 -43.84 -79.87 -46.23 2 0 6.00 -999 ? O6 CIT E 104 >VAL~E 73 -46.58 -80.28 -43.29 -48.14 -81.40 -44.44 -47.36 -80.84 -43.86 3 0 9.18 -999 ? O6 CIT E 104 >HIS~E 74 -43.54 -84.18 -39.56 -43.31 -85.25 -37.77 -43.42 -84.72 -38.66 3 0 12.16 -999 ? O1 CIT E 104 >PRO~E 75 -46.13 -82.07 -36.40 -45.06 -80.77 -37.86 -45.59 -81.42 -37.13 3 0 11.86 -999 ? O6 CIT E 104 >THR~E 76 -41.22 -80.95 -36.62 -40.13 -82.58 -35.59 -40.68 -81.76 -36.10 2 0 11.76 -999 ? O1 CIT E 104 >HIS~E 77 -40.46 -79.48 -42.58 -40.09 -77.98 -43.99 -40.28 -78.73 -43.29 3 0 -4.13 -999 ? O1 CIT E 104s >GLN~E 78 -44.62 -77.18 -40.55 -46.18 -75.95 -41.22 -45.40 -76.56 -40.89 2 0 7.31 -999 ? O6 CIT E 104 >ARG~E 79 -39.47 -76.77 -32.88 -40.70 -74.53 -31.11 -40.09 -75.65 -32.00 2 0 -3.12 -999 ? O5 CIT C 104s >ALA~E 80 -37.12 -76.28 -38.33 -36.63 -77.60 -38.82 -36.88 -76.94 -38.58 2 0 6.56 -999 ? O1 CIT E 104 >GLY~E 81 -38.55 -74.37 -41.34 -38.48 -74.14 -40.58 -38.51 -74.26 -40.96 1 0 -3.27 -999 ? O5 CIT E 104s >GLY~E 82 -39.44 -71.36 -39.13 -38.72 -71.78 -39.19 -39.08 -71.57 -39.16 1 0 5.88 -999 ? O5 CIT E 104 >MET?E 83 -35.89 -71.39 -37.70 -34.78 -74.19 -34.66 -35.34 -72.79 -36.18 2 0 8.24 -999 ? O4 CIT C 104 >LEU~E 84 -34.35 -72.46 -42.18 -33.10 -74.24 -42.15 -33.72 -73.35 -42.16 3 0 5.48 -999 ? O7 CIT E 104 >VAL~E 85 -36.68 -68.52 -42.35 -38.77 -68.32 -43.07 -37.73 -68.42 -42.71 3 0 -4.90 -999 ? O3 CIT E 104s >ALA~E 86 -35.91 -66.33 -39.29 -36.49 -66.55 -37.85 -36.20 -66.44 -38.57 2 0 9.46 -999 ? O2 EDO C 103 >SER~E 87 -32.17 -67.03 -39.81 -32.05 -69.05 -38.48 -32.11 -68.04 -39.14 2 0 10.44 -999 ? O7 CIT E 104 >CYH.E 88 -32.06 -65.83 -43.44 -31.73 -68.43 -44.38 -31.90 -67.13 -43.91 2 0 7.64 -999 ? O3 CIT E 104 >ARG.E 89 -29.32 -59.83 -46.42 -30.23 -57.08 -45.24 -29.78 -58.46 -45.83 2 0 -3.87 -999 ? C2 EDO C 103s >ASN~E 90 -35.23 -60.67 -47.27 -34.25 -58.85 -47.55 -34.74 -59.76 -47.41 2 0 -4.46 -999 ? O2 EDO C 103s >GLY~E 91 -36.66 -64.27 -44.28 -36.26 -64.24 -44.99 -36.46 -64.25 -44.63 1 0 5.97 -999 ? O2 EDO C 103 >ALA~E 92 -38.18 -66.76 -46.70 -39.69 -66.96 -46.85 -38.94 -66.86 -46.78 2 0 4.01 -999 ? O3 CIT E 104 >ASP~E 93 -37.09 -63.16 -49.76 -39.19 -62.81 -50.09 -38.14 -62.99 -49.92 2 0 8.62 -999 ? O3 CIT E 104 >GLY.E 94 -33.14 -65.45 -48.47 -33.73 -66.07 -48.51 -33.44 -65.76 -48.49 1 0 7.76 -999 ? O3 CIT E 104 >ILE^E 95 -34.75 -69.87 -48.19 -35.06 -70.80 -47.04 -34.90 -70.33 -47.61 3 0 -3.73 -999 ? O3 CIT E 104s >LEU^E 96 -32.10 -70.65 -53.43 -31.78 -70.83 -55.55 -31.94 -70.74 -54.49 3 0 5.04 -999 ? C1 EDO F 103 >VAL^E 97 -35.53 -73.89 -52.95 -36.98 -74.49 -51.41 -36.25 -74.19 -52.18 3 0 5.33 -999 ? C2 CIT E 104 >VAL^E 98 -34.98 -76.13 -56.01 -33.27 -75.93 -57.38 -34.13 -76.03 -56.70 3 0 9.07 -999 ? O2 EDO F 103 >ASP^E 99 -38.61 -79.08 -56.42 -38.99 -78.39 -54.42 -38.80 -78.74 -55.42 2 0 7.65 -999 ? C2 CIT E 104 >LEU^E 100 -33.88 -81.47 -59.62 -32.42 -80.07 -60.48 -33.15 -80.77 -60.05 3 0 13.74 -999 ? O2 CIT F 104 >GLU^E 101 -39.46 -85.37 -61.65 -41.47 -85.34 -62.20 -40.47 -85.35 -61.92 2 0 17.69 -999 ? O2 CIT E 104 >VAL^E 102 -34.72 -86.78 -61.75 -33.27 -86.02 -60.24 -33.99 -86.40 -61.00 3 0 16.11 -999 ? O2 CIT F 104 >GLY.F 0 -15.65 -85.40 -47.05 -15.91 -84.76 -47.52 -15.78 -85.08 -47.29 1 0 9.67 -999 ? O2 EDO E 103 >MET?F 1 -18.26 -86.31 -49.76 -20.57 -89.55 -50.86 -19.42 -87.93 -50.31 2 0 9.17 -999 ? O2 EDO E 103 >LEU.F 2 -17.84 -82.79 -52.93 -16.12 -81.66 -52.08 -16.98 -82.22 -52.51 3 0 11.54 -999 ? O2 EDO E 103 >TYR.F 3 -24.15 -84.05 -52.45 -24.99 -86.58 -51.58 -24.57 -85.32 -52.01 3 0 7.56 -999 ? O2 EDO E 103 >HIS.F 4 -20.35 -80.15 -58.92 -19.81 -78.86 -60.49 -20.08 -79.51 -59.71 3 0 -4.07 -999 ? O2 CIT F 104s >LEU.F 5 -26.14 -78.56 -56.88 -27.49 -79.78 -55.73 -26.82 -79.17 -56.31 3 0 10.03 -999 ? O2 CIT F 104 >VAL.F 6 -25.45 -76.97 -61.08 -23.88 -77.08 -62.54 -24.66 -77.02 -61.81 3 0 5.28 -999 ? O2 CIT F 104 >MET?F 7 -28.49 -74.75 -61.83 -30.47 -76.54 -59.67 -29.48 -75.64 -60.75 2 0 10.15 -999 ? C2 EDO F 103 >LEU.F 8 -28.86 -74.44 -66.44 -27.22 -75.85 -66.80 -28.04 -75.15 -66.62 3 0 8.23 -999 ? O3 CIT F 104 >GLU.F 9 -30.57 -68.53 -65.12 -30.13 -66.51 -64.78 -30.35 -67.52 -64.95 2 0 7.31 -999 ? C2 EDO F 103 >PRO.F 10 -32.22 -73.21 -69.72 -31.15 -71.28 -69.86 -31.68 -72.24 -69.79 3 0 12.35 -999 ? O3 CIT F 104 >GLY.F 12 -31.48 -68.61 -76.86 -32.00 -69.15 -76.49 -31.74 -68.88 -76.67 1 0 16.46 -999 ? O3 CIT F 104 >GLY~F 14 -31.78 -74.33 -79.17 -31.74 -73.80 -78.55 -31.76 -74.06 -78.86 1 0 17.47 -999 ? O3 CIT F 104 >ALA~F 15 -30.55 -73.71 -75.60 -31.05 -72.60 -74.70 -30.80 -73.15 -75.15 2 0 13.96 -999 ? O3 CIT F 104 >MET?F 16 -32.20 -76.77 -74.03 -33.07 -76.79 -70.85 -32.64 -76.78 -72.44 2 0 14.22 -999 ? O3 CIT F 104 >ASP~F 17 -31.49 -78.63 -78.51 -33.51 -78.78 -79.13 -32.50 -78.70 -78.82 2 0 19.11 -999 ? O1 CIT F 104 >ARG~F 18 -24.74 -77.42 -77.57 -24.14 -77.36 -80.58 -24.44 -77.39 -79.08 2 0 15.26 -999 ? O3 CIT F 104 >ILE~F 19 -28.91 -77.72 -71.69 -29.15 -76.88 -70.65 -29.03 -77.30 -71.17 3 0 10.77 -999 ? O1 CIT F 104 >MET?F 20 -29.49 -81.99 -73.22 -32.09 -82.08 -71.23 -30.79 -82.03 -72.22 2 0 13.84 -999 ? O1 CIT F 104 >GLU~F 21 -26.20 -82.45 -77.67 -24.96 -81.67 -79.17 -25.58 -82.06 -78.42 2 0 14.58 -999 ? O1 CIT F 104 >ALA~F 22 -24.19 -81.70 -72.40 -24.12 -80.23 -71.87 -24.15 -80.96 -72.14 2 0 7.57 -999 ? O1 CIT F 104 >MET?F 23 -26.20 -83.92 -70.01 -27.35 -81.84 -67.57 -26.78 -82.88 -68.79 2 0 8.35 -999 ? O1 CIT F 104 >ALA~F 24 -25.76 -87.10 -72.06 -26.27 -87.27 -73.51 -26.02 -87.18 -72.79 2 0 13.16 -999 ? O1 CIT F 104 >ILE~F 25 -21.38 -85.06 -72.89 -20.50 -84.33 -73.79 -20.94 -84.69 -73.34 3 0 9.62 -999 ? O1 CIT F 104 >LEU~F 26 -22.28 -84.82 -67.69 -21.03 -83.04 -67.45 -21.65 -83.93 -67.57 3 0 5.76 -999 ? O1 CIT F 104 >ASP~F 27 -25.34 -89.34 -68.46 -26.20 -91.07 -67.68 -25.77 -90.20 -68.07 2 0 14.00 -999 ? O1 CIT F 104 >GLY~F 28 -21.49 -91.20 -70.18 -21.31 -90.68 -69.63 -21.40 -90.94 -69.91 1 0 13.27 -999 ? O1 CIT F 104 >LEU~F 29 -18.08 -88.25 -68.44 -16.23 -87.24 -67.92 -17.15 -87.74 -68.18 3 0 9.64 -999 ? O1 CIT F 104 >ALA~F 30 -19.58 -90.69 -64.73 -21.00 -90.58 -64.23 -20.29 -90.63 -64.48 2 0 11.84 -999 ? O2 CIT F 104 >PRO~F 31 -20.52 -94.36 -66.96 -19.19 -93.81 -65.23 -19.85 -94.08 -66.10 3 0 15.32 -999 ? O1 CIT F 104 >GLU~F 32 -15.90 -93.43 -68.79 -14.97 -93.32 -70.65 -15.44 -93.37 -69.72 2 0 16.06 -999 ? O1 CIT F 104 >LEU~F 33 -15.18 -90.04 -63.08 -14.34 -88.42 -64.30 -14.76 -89.23 -63.69 3 0 11.71 -999 ? O2 CIT F 104 >PRO.F 34 -12.11 -94.21 -60.97 -14.22 -93.40 -60.68 -13.16 -93.80 -60.83 3 0 16.78 -999 ? O2 CIT F 104 >GLY.F 35 -14.95 -90.79 -57.80 -15.39 -90.89 -58.42 -15.17 -90.84 -58.11 1 0 14.32 -999 ? O2 CIT F 104 >LEU^F 36 -18.40 -89.01 -60.82 -19.96 -87.78 -61.71 -19.18 -88.39 -61.27 3 0 9.95 -999 ? O2 CIT F 104 >THR^F 37 -20.68 -92.02 -57.87 -20.13 -91.87 -55.81 -20.40 -91.94 -56.84 2 0 14.28 -999 ? O2 EDO E 103 >GLU^F 38 -26.47 -90.74 -58.30 -27.91 -90.73 -56.67 -27.19 -90.73 -57.48 2 0 13.95 -999 ? O2 EDO E 103 >PHE^F 39 -24.68 -87.05 -64.11 -25.42 -84.90 -65.71 -25.05 -85.98 -64.91 3 0 8.84 -999 ? O2 CIT F 104 >ARG^F 40 -30.22 -89.39 -60.91 -29.03 -92.22 -60.60 -29.63 -90.81 -60.75 2 0 16.45 -999 ? O2 CIT F 104 >HIS^F 41 -29.78 -85.01 -66.49 -30.30 -86.26 -68.09 -30.04 -85.63 -67.29 3 0 12.43 -999 ? O1 CIT F 104 >GLY^F 42 -33.76 -82.86 -64.67 -33.34 -82.22 -64.40 -33.55 -82.54 -64.53 1 0 14.33 -999 ? O2 CIT F 104 >PRO^F 43 -37.87 -81.53 -65.46 -35.92 -80.65 -64.76 -36.90 -81.09 -65.11 3 0 15.47 -999 ? O2 EDO F 103 >ASN.F 44 -35.95 -76.51 -61.43 -36.28 -75.53 -59.60 -36.12 -76.02 -60.51 2 0 8.45 -999 ? O2 EDO F 103 >ARG.F 45 -41.57 -80.46 -62.32 -41.29 -81.64 -65.17 -41.43 -81.05 -63.75 2 0 16.99 -999 ? O2 EDO F 103 >ASP.F 46 -39.53 -74.21 -58.81 -39.25 -72.50 -57.60 -39.39 -73.35 -58.20 2 0 6.64 -999 ? O2 EDO F 103 >PHE.F 47 -43.32 -78.73 -56.13 -43.26 -81.00 -57.76 -43.29 -79.86 -56.95 3 0 11.67 -999 ? C2 CIT E 104 >GLU.F 48 -41.92 -74.47 -51.71 -40.83 -74.34 -49.95 -41.37 -74.40 -50.83 2 0 -3.15 -999 ? C4 CIT E 104s >GLN.F 49 -44.03 -70.98 -57.45 -45.61 -70.07 -58.56 -44.82 -70.53 -58.01 2 0 10.68 -999 ? O2 EDO F 103 >LYS.F 50 -38.38 -69.86 -54.87 -39.83 -68.71 -49.77 -39.11 -69.29 -52.32 2 0 -3.77 -999 ? O3 CIT E 104s >SER.F 51 -36.12 -70.57 -57.89 -36.11 -73.06 -57.76 -36.11 -71.81 -57.82 2 0 -5.94 -999 ? O2 EDO F 103s >GLU.F 52 -40.44 -68.98 -60.10 -41.76 -70.64 -60.63 -41.10 -69.81 -60.37 2 0 -7.60 -999 ? O2 EDO F 103s >ARG.F 53 -31.91 -66.07 -61.51 -29.41 -64.23 -61.61 -30.66 -65.15 -61.56 2 0 -5.38 -999 ? O1 EDO F 103s >TYR.F 54 -31.55 -71.23 -61.22 -29.73 -69.33 -60.34 -30.64 -70.28 -60.78 3 0 5.10 -999 ? C2 EDO F 103 >PRO.F 55 -34.96 -72.99 -66.82 -35.16 -73.72 -64.73 -35.06 -73.35 -65.77 3 0 9.55 -999 ? O2 EDO F 103 >TYR^F 56 -32.71 -78.80 -67.08 -32.61 -81.46 -67.71 -32.66 -80.13 -67.40 3 0 13.04 -999 ? O1 CIT F 104 >GLY^F 57 -30.12 -78.50 -63.24 -30.55 -79.14 -63.52 -30.34 -78.82 -63.38 1 0 10.08 -999 ? O2 CIT F 104 >PHE^F 58 -25.99 -81.08 -63.91 -23.68 -79.69 -64.67 -24.83 -80.38 -64.29 3 0 5.07 -999 ? O2 CIT F 104 >LEU^F 59 -26.99 -83.61 -58.38 -26.66 -84.07 -56.20 -26.82 -83.84 -57.29 3 0 10.61 -999 ? O2 CIT F 104 >CYH^F 60 -22.72 -84.87 -59.36 -21.79 -83.84 -61.72 -22.26 -84.35 -60.54 2 0 5.70 -999 ? O2 CIT F 104 >THR^F 61 -21.85 -86.87 -56.25 -23.11 -87.95 -54.91 -22.48 -87.41 -55.58 2 0 11.09 -999 ? O2 EDO E 103 >PHE^F 62 -17.45 -85.24 -57.40 -17.81 -84.27 -59.96 -17.63 -84.75 -58.68 3 0 8.18 -999 ? O2 CIT F 104 >THR.F 63 -16.31 -89.00 -52.99 -15.86 -90.98 -53.79 -16.09 -89.99 -53.39 2 0 14.48 -999 ? O2 EDO E 103 >ASP~F 64 -12.37 -87.04 -51.85 -11.37 -88.48 -53.09 -11.87 -87.76 -52.47 2 0 16.52 -999 ? O2 EDO E 103 >LYS~F 65 -11.98 -83.12 -53.74 -10.66 -77.90 -55.60 -11.32 -80.51 -54.67 2 0 10.97 -999 ? O7 CIT F 104 >ALA~F 66 -9.56 -85.19 -55.88 -8.53 -86.23 -55.40 -9.04 -85.71 -55.64 2 0 15.98 -999 ? O7 CIT F 104 >ALA~F 67 -12.62 -86.76 -57.61 -13.72 -87.50 -56.90 -13.17 -87.13 -57.26 2 0 12.75 -999 ? O2 CIT F 104 >LEU~F 68 -14.42 -82.30 -57.16 -15.55 -80.53 -57.63 -14.98 -81.41 -57.39 3 0 8.38 -999 ? O7 CIT F 104 >ASP~F 69 -9.37 -82.12 -58.81 -9.38 -80.73 -57.20 -9.37 -81.43 -58.00 2 0 11.68 -999 ? O6 CIT F 104 >ALA~F 70 -10.34 -85.12 -62.01 -10.33 -86.57 -61.57 -10.34 -85.84 -61.79 2 0 12.64 -999 ? O2 CIT F 104 >TYR~F 71 -16.33 -83.63 -62.96 -18.63 -82.45 -63.85 -17.48 -83.04 -63.41 3 0 -4.99 -999 ? O2 CIT F 104s >ALA~F 72 -13.05 -80.52 -63.67 -12.49 -79.66 -62.58 -12.77 -80.09 -63.13 2 0 6.22 -999 ? O6 CIT F 104 >VAL~F 73 -9.97 -80.99 -65.88 -8.27 -81.51 -64.57 -9.12 -81.25 -65.22 3 0 9.39 -999 ? O6 CIT F 104 >HIS~F 74 -12.33 -86.22 -68.20 -12.34 -87.83 -69.54 -12.33 -87.03 -68.87 3 0 11.52 -999 ? O1 CIT F 104 >PRO~F 75 -9.49 -84.33 -71.86 -11.31 -83.30 -70.99 -10.40 -83.81 -71.42 3 0 11.93 -999 ? O5 CIT F 104 >THR~F 76 -15.02 -84.48 -71.94 -15.75 -86.50 -72.18 -15.38 -85.49 -72.06 2 0 10.78 -999 ? O1 CIT F 104 >HIS~F 77 -16.28 -81.16 -66.83 -16.85 -79.41 -65.82 -16.56 -80.28 -66.33 3 0 -3.59 -999 ? O1 CIT F 104s >GLN~F 78 -12.14 -79.10 -69.43 -10.03 -78.76 -69.64 -11.09 -78.93 -69.53 2 0 8.72 -999 ? O6 CIT F 104 >ARG~F 79 -17.17 -82.56 -76.49 -18.18 -82.03 -79.39 -17.68 -82.29 -77.94 2 0 14.02 -999 ? O1 CIT F 104 >ALA~F 80 -19.77 -80.17 -71.91 -20.13 -81.28 -70.95 -19.95 -80.73 -71.43 2 0 5.70 -999 ? O1 CIT F 104 >GLY~F 81 -18.90 -77.10 -69.77 -18.97 -77.18 -70.57 -18.94 -77.14 -70.17 1 0 -3.66 -999 ? O5 CIT F 104s >GLY~F 82 -18.39 -75.04 -72.92 -19.02 -75.49 -72.70 -18.70 -75.26 -72.81 1 0 6.43 -999 ? O5 CIT F 104 >MET?F 83 -21.81 -76.15 -74.24 -22.03 -80.13 -75.83 -21.92 -78.14 -75.04 2 0 10.32 -999 ? O1 CIT F 104 >LEU~F 84 -23.13 -75.58 -69.64 -23.91 -77.43 -68.82 -23.52 -76.51 -69.23 3 0 5.35 -999 ? O3 CIT F 104 >VAL~F 85 -21.69 -71.60 -70.93 -19.74 -70.82 -70.33 -20.72 -71.21 -70.63 3 0 5.06 -999 ? O3 CIT F 104 >ALA~F 86 -22.69 -71.22 -74.62 -22.13 -72.06 -75.80 -22.41 -71.64 -75.21 2 0 9.86 -999 ? O3 CIT F 104 >SER.F 87 -26.35 -72.09 -73.71 -26.25 -74.34 -74.58 -26.30 -73.21 -74.15 2 0 10.40 -999 ? O3 CIT F 104 >CYH.F 88 -27.14 -69.89 -70.66 -26.83 -72.10 -69.05 -26.98 -71.00 -69.85 2 0 7.60 -999 ? O3 CIT F 104 >ARG.F 89 -31.12 -63.92 -68.77 -30.34 -61.79 -66.66 -30.73 -62.86 -67.72 2 0 10.30 -999 ? C2 EDO F 103 >ASN~F 90 -25.28 -63.01 -68.95 -26.65 -61.43 -69.45 -25.97 -62.22 -69.20 2 0 14.08 -999 ? O1 EDO F 103 >GLY~F 91 -22.80 -67.12 -70.37 -23.31 -66.96 -69.76 -23.05 -67.04 -70.07 1 0 8.30 -999 ? O3 CIT F 104 >ALA~F 92 -21.26 -68.45 -67.11 -19.74 -68.55 -66.83 -20.50 -68.50 -66.97 2 0 4.20 -999 ? O4 CIT F 104 >ASP~F 93 -23.26 -64.21 -65.54 -21.34 -63.22 -65.56 -22.30 -63.72 -65.55 2 0 9.52 -999 ? O4 CIT F 104 >GLY.F 94 -26.33 -67.76 -65.92 -25.64 -68.13 -65.72 -25.99 -67.95 -65.82 1 0 8.80 -999 ? O3 CIT F 104 >ILE^F 95 -23.78 -71.61 -64.75 -23.25 -72.67 -65.63 -23.52 -72.14 -65.19 3 0 -4.11 -999 ? O3 CIT F 104s >LEU^F 96 -26.37 -71.21 -59.60 -26.77 -70.69 -57.54 -26.57 -70.95 -58.57 3 0 6.94 -999 ? O1 EDO F 103 >VAL^F 97 -22.57 -73.89 -58.94 -21.05 -74.81 -60.23 -21.81 -74.35 -59.59 3 0 -5.16 -999 ? C4 CIT F 104s >VAL^F 98 -22.84 -75.20 -55.36 -24.57 -75.00 -54.05 -23.71 -75.10 -54.70 3 0 10.00 -999 ? O7 CIT F 104 >ASP^F 99 -18.74 -77.42 -54.10 -18.31 -77.25 -56.21 -18.52 -77.33 -55.16 2 0 6.97 -999 ? O7 CIT F 104 >LEU^F 100 -23.26 -79.30 -50.33 -25.04 -78.05 -50.01 -24.15 -78.67 -50.17 3 0 8.24 -999 ? O2 EDO E 103 >GLU^F 101 -17.20 -81.34 -47.37 -15.58 -80.55 -46.28 -16.39 -80.95 -46.83 2 0 10.35 -999 ? O2 EDO E 103 >VAL^F 102 -21.90 -83.37 -46.78 -23.14 -83.68 -48.57 -22.52 -83.52 -47.67 3 0 -4.14 -999 ? O2 EDO E 103s