diff --git a/environment.yml b/environment.yml index 6f1df2e..b716648 100644 --- a/environment.yml +++ b/environment.yml @@ -12,3 +12,4 @@ dependencies: - conda-forge::mdtraj - scikit-learn - conda-forge::prettytable +- numba diff --git a/examples/backbone/C1-f7-s9.pdb b/examples/backbone/C1-f7-s9.pdb deleted file mode 100644 index 92bf72c..0000000 --- a/examples/backbone/C1-f7-s9.pdb +++ /dev/null @@ -1,2290 +0,0 @@ -REMARK 1 CREATED WITH MDTraj 1.8.0, 2017-09-22 -CRYST1 86.265 96.864 92.882 90.00 90.00 90.00 P 1 1 -MODEL 0 -ATOM 1 N SER A 1 25.220 65.020 30.160 1.00 0.00 N -ATOM 2 CA SER A 1 24.010 64.250 30.500 1.00 0.00 C -ATOM 3 C SER A 1 23.890 64.030 32.010 1.00 0.00 C -ATOM 4 O SER A 1 24.910 63.730 32.620 1.00 0.00 O -ATOM 5 N MET A 2 22.680 63.980 32.580 1.00 0.00 N -ATOM 6 CA MET A 2 22.580 63.660 33.990 1.00 0.00 C -ATOM 7 C MET A 2 23.030 62.230 34.290 1.00 0.00 C -ATOM 8 O MET A 2 22.640 61.310 33.570 1.00 0.00 O -ATOM 9 N SER A 3 23.790 62.080 35.370 1.00 0.00 N -ATOM 10 CA SER A 3 24.280 60.790 35.830 1.00 0.00 C -ATOM 11 C SER A 3 23.220 59.780 36.230 1.00 0.00 C -ATOM 12 O SER A 3 23.370 58.580 35.980 1.00 0.00 O -ATOM 13 N TYR A 4 22.160 60.260 36.880 1.00 0.00 N -ATOM 14 CA TYR A 4 20.870 59.690 37.220 1.00 0.00 C -ATOM 15 C TYR A 4 19.760 60.740 37.220 1.00 0.00 C -ATOM 16 O TYR A 4 19.990 61.880 37.590 1.00 0.00 O -ATOM 17 N SER A 5 18.570 60.270 36.850 1.00 0.00 N -ATOM 18 CA SER A 5 17.280 60.900 36.960 1.00 0.00 C -ATOM 19 C SER A 5 16.210 60.050 37.640 1.00 0.00 C -ATOM 20 O SER A 5 16.130 58.830 37.480 1.00 0.00 O -ATOM 21 N TRP A 6 15.410 60.740 38.460 1.00 0.00 N -ATOM 22 CA TRP A 6 14.530 60.110 39.430 1.00 0.00 C -ATOM 23 C TRP A 6 13.070 60.330 39.050 1.00 0.00 C -ATOM 24 O TRP A 6 12.800 61.460 38.650 1.00 0.00 O -ATOM 25 N THR A 7 12.240 59.290 39.120 1.00 0.00 N -ATOM 26 CA THR A 7 10.910 59.360 38.560 1.00 0.00 C -ATOM 27 C THR A 7 9.820 58.910 39.530 1.00 0.00 C -ATOM 28 O THR A 7 8.630 59.050 39.290 1.00 0.00 O -ATOM 29 N GLY A 8 10.130 58.110 40.550 1.00 0.00 N -ATOM 30 CA GLY A 8 9.090 57.300 41.200 1.00 0.00 C -ATOM 31 C GLY A 8 9.450 56.820 42.590 1.00 0.00 C -ATOM 32 O GLY A 8 9.770 57.590 43.490 1.00 0.00 O -ATOM 33 N ALA A 9 9.290 55.520 42.840 1.00 0.00 N -ATOM 34 CA ALA A 9 9.310 54.920 44.160 1.00 0.00 C -ATOM 35 C ALA A 9 10.640 54.990 44.910 1.00 0.00 C -ATOM 36 O ALA A 9 11.720 54.960 44.310 1.00 0.00 O -ATOM 37 N LEU A 10 10.540 54.950 46.240 1.00 0.00 N -ATOM 38 CA LEU A 10 11.690 55.150 47.110 1.00 0.00 C -ATOM 39 C LEU A 10 12.370 53.840 47.460 1.00 0.00 C -ATOM 40 O LEU A 10 11.850 52.750 47.240 1.00 0.00 O -ATOM 41 N ILE A 11 13.600 53.940 47.960 1.00 0.00 N -ATOM 42 CA ILE A 11 14.500 52.830 48.180 1.00 0.00 C -ATOM 43 C ILE A 11 14.160 52.060 49.450 1.00 0.00 C -ATOM 44 O ILE A 11 13.900 52.700 50.470 1.00 0.00 O -ATOM 45 N THR A 12 14.100 50.730 49.350 1.00 0.00 N -ATOM 46 CA THR A 12 13.510 49.800 50.290 1.00 0.00 C -ATOM 47 C THR A 12 14.420 48.630 50.620 1.00 0.00 C -ATOM 48 O THR A 12 15.250 48.340 49.760 1.00 0.00 O -ATOM 49 N PRO A 13 14.420 47.990 51.780 1.00 0.00 N -ATOM 50 CA PRO A 13 15.320 46.890 52.090 1.00 0.00 C -ATOM 51 C PRO A 13 14.930 45.570 51.430 1.00 0.00 C -ATOM 52 O PRO A 13 13.840 45.460 50.890 1.00 0.00 O -ATOM 53 N CYS A 14 15.860 44.620 51.480 1.00 0.00 N -ATOM 54 CA CYS A 14 15.610 43.190 51.490 1.00 0.00 C -ATOM 55 C CYS A 14 16.120 42.460 52.730 1.00 0.00 C -ATOM 56 O CYS A 14 16.120 41.230 52.700 1.00 0.00 O -ATOM 57 N SER A 15 16.430 43.150 53.820 1.00 0.00 N -ATOM 58 CA SER A 15 16.960 42.560 55.050 1.00 0.00 C -ATOM 59 C SER A 15 16.600 43.430 56.240 1.00 0.00 C -ATOM 60 O SER A 15 16.300 44.610 56.020 1.00 0.00 O -ATOM 61 N PRO A 16 16.680 42.980 57.490 1.00 0.00 N -ATOM 62 CA PRO A 16 16.500 43.850 58.630 1.00 0.00 C -ATOM 63 C PRO A 16 17.530 44.970 58.720 1.00 0.00 C -ATOM 64 O PRO A 16 18.660 44.790 58.270 1.00 0.00 O -ATOM 65 N GLU A 17 17.160 46.120 59.280 1.00 0.00 N -ATOM 66 CA GLU A 17 18.000 47.290 59.370 1.00 0.00 C -ATOM 67 C GLU A 17 17.940 47.860 60.770 1.00 0.00 C -ATOM 68 O GLU A 17 16.910 47.920 61.440 1.00 0.00 O -ATOM 69 N GLU A 18 19.050 48.310 61.350 1.00 0.00 N -ATOM 70 CA GLU A 18 19.320 48.770 62.690 1.00 0.00 C -ATOM 71 C GLU A 18 20.220 50.000 62.650 1.00 0.00 C -ATOM 72 O GLU A 18 20.960 50.340 61.740 1.00 0.00 O -ATOM 73 N GLU A 19 20.120 50.820 63.700 1.00 0.00 N -ATOM 74 CA GLU A 19 20.490 52.220 63.660 1.00 0.00 C -ATOM 75 C GLU A 19 21.430 52.560 64.820 1.00 0.00 C -ATOM 76 O GLU A 19 22.190 53.520 64.730 1.00 0.00 O -ATOM 77 N LYS A 20 21.180 51.840 65.920 1.00 0.00 N -ATOM 78 CA LYS A 20 21.810 51.980 67.210 1.00 0.00 C -ATOM 79 C LYS A 20 22.300 50.580 67.560 1.00 0.00 C -ATOM 80 O LYS A 20 21.600 49.630 67.240 1.00 0.00 O -ATOM 81 N LEU A 21 23.350 50.400 68.370 1.00 0.00 N -ATOM 82 CA LEU A 21 23.720 49.100 68.880 1.00 0.00 C -ATOM 83 C LEU A 21 22.890 48.710 70.100 1.00 0.00 C -ATOM 84 O LEU A 21 22.640 49.560 70.950 1.00 0.00 O -ATOM 85 N PRO A 22 22.760 47.400 70.310 1.00 0.00 N -ATOM 86 CA PRO A 22 22.230 46.990 71.600 1.00 0.00 C -ATOM 87 C PRO A 22 23.230 46.710 72.710 1.00 0.00 C -ATOM 88 O PRO A 22 24.430 46.820 72.470 1.00 0.00 O -ATOM 89 N ILE A 23 22.740 46.570 73.950 1.00 0.00 N -ATOM 90 CA ILE A 23 23.590 46.210 75.060 1.00 0.00 C -ATOM 91 C ILE A 23 24.020 44.750 75.080 1.00 0.00 C -ATOM 92 O ILE A 23 23.190 43.850 75.130 1.00 0.00 O -ATOM 93 N ASN A 24 25.340 44.500 75.110 1.00 0.00 N -ATOM 94 CA ASN A 24 25.960 43.210 75.330 1.00 0.00 C -ATOM 95 C ASN A 24 27.310 43.360 76.010 1.00 0.00 C -ATOM 96 O ASN A 24 28.020 44.260 75.570 1.00 0.00 O -ATOM 97 N PRO A 25 27.750 42.600 77.020 1.00 0.00 N -ATOM 98 CA PRO A 25 29.000 42.790 77.720 1.00 0.00 C -ATOM 99 C PRO A 25 30.190 42.640 76.780 1.00 0.00 C -ATOM 100 O PRO A 25 31.200 43.320 76.920 1.00 0.00 O -ATOM 101 N LEU A 26 30.160 41.750 75.780 1.00 0.00 N -ATOM 102 CA LEU A 26 31.220 41.610 74.800 1.00 0.00 C -ATOM 103 C LEU A 26 31.420 42.790 73.870 1.00 0.00 C -ATOM 104 O LEU A 26 32.540 43.270 73.630 1.00 0.00 O -ATOM 105 N SER A 27 30.330 43.390 73.370 1.00 0.00 N -ATOM 106 CA SER A 27 30.350 44.640 72.630 1.00 0.00 C -ATOM 107 C SER A 27 30.680 45.810 73.550 1.00 0.00 C -ATOM 108 O SER A 27 31.550 46.570 73.190 1.00 0.00 O -ATOM 109 N ASN A 28 30.110 45.980 74.740 1.00 0.00 N -ATOM 110 CA ASN A 28 30.500 46.950 75.760 1.00 0.00 C -ATOM 111 C ASN A 28 31.960 46.880 76.170 1.00 0.00 C -ATOM 112 O ASN A 28 32.580 47.930 76.330 1.00 0.00 O -ATOM 113 N SER A 29 32.610 45.720 76.060 1.00 0.00 N -ATOM 114 CA SER A 29 34.030 45.610 76.290 1.00 0.00 C -ATOM 115 C SER A 29 35.000 46.240 75.290 1.00 0.00 C -ATOM 116 O SER A 29 36.160 46.510 75.610 1.00 0.00 O -ATOM 117 N LEU A 30 34.450 46.570 74.110 1.00 0.00 N -ATOM 118 CA LEU A 30 35.100 47.410 73.120 1.00 0.00 C -ATOM 119 C LEU A 30 34.490 48.800 73.020 1.00 0.00 C -ATOM 120 O LEU A 30 35.220 49.770 72.820 1.00 0.00 O -ATOM 121 N LEU A 31 33.170 48.890 73.240 1.00 0.00 N -ATOM 122 CA LEU A 31 32.450 50.120 73.000 1.00 0.00 C -ATOM 123 C LEU A 31 31.470 50.420 74.120 1.00 0.00 C -ATOM 124 O LEU A 31 30.350 49.920 74.070 1.00 0.00 O -ATOM 125 N ARG A 32 31.810 51.310 75.070 1.00 0.00 N -ATOM 126 CA ARG A 32 31.000 51.720 76.200 1.00 0.00 C -ATOM 127 C ARG A 32 29.980 52.800 75.820 1.00 0.00 C -ATOM 128 O ARG A 32 28.800 52.660 76.130 1.00 0.00 O -ATOM 129 N TYR A 33 30.480 53.810 75.100 1.00 0.00 N -ATOM 130 CA TYR A 33 29.630 54.920 74.730 1.00 0.00 C -ATOM 131 C TYR A 33 28.830 54.710 73.460 1.00 0.00 C -ATOM 132 O TYR A 33 29.020 55.480 72.520 1.00 0.00 O -ATOM 133 N HIS A 34 27.930 53.720 73.350 1.00 0.00 N -ATOM 134 CA HIS A 34 27.320 53.130 72.190 1.00 0.00 C -ATOM 135 C HIS A 34 26.510 54.120 71.360 1.00 0.00 C -ATOM 136 O HIS A 34 26.330 53.830 70.180 1.00 0.00 O -ATOM 137 N ASN A 35 26.180 55.260 71.960 1.00 0.00 N -ATOM 138 CA ASN A 35 25.610 56.470 71.360 1.00 0.00 C -ATOM 139 C ASN A 35 26.590 57.100 70.380 1.00 0.00 C -ATOM 140 O ASN A 35 26.140 57.710 69.410 1.00 0.00 O -ATOM 141 N LYS A 36 27.900 57.020 70.590 1.00 0.00 N -ATOM 142 CA LYS A 36 28.890 57.540 69.670 1.00 0.00 C -ATOM 143 C LYS A 36 29.070 56.670 68.440 1.00 0.00 C -ATOM 144 O LYS A 36 29.890 56.980 67.570 1.00 0.00 O -ATOM 145 N VAL A 37 28.320 55.590 68.240 1.00 0.00 N -ATOM 146 CA VAL A 37 28.310 54.790 67.030 1.00 0.00 C -ATOM 147 C VAL A 37 26.860 54.560 66.620 1.00 0.00 C -ATOM 148 O VAL A 37 25.970 54.430 67.460 1.00 0.00 O -ATOM 149 N TYR A 38 26.660 54.500 65.300 1.00 0.00 N -ATOM 150 CA TYR A 38 25.430 54.250 64.580 1.00 0.00 C -ATOM 151 C TYR A 38 25.640 53.470 63.290 1.00 0.00 C -ATOM 152 O TYR A 38 26.790 53.250 62.930 1.00 0.00 O -ATOM 153 N CYS A 39 24.560 53.040 62.630 1.00 0.00 N -ATOM 154 CA CYS A 39 24.630 52.370 61.340 1.00 0.00 C -ATOM 155 C CYS A 39 23.620 53.070 60.430 1.00 0.00 C -ATOM 156 O CYS A 39 22.500 53.400 60.820 1.00 0.00 O -ATOM 157 N THR A 40 24.060 53.230 59.180 1.00 0.00 N -ATOM 158 CA THR A 40 23.270 53.870 58.150 1.00 0.00 C -ATOM 159 C THR A 40 22.060 53.070 57.710 1.00 0.00 C -ATOM 160 O THR A 40 22.040 51.840 57.760 1.00 0.00 O -ATOM 161 N THR A 41 20.930 53.730 57.420 1.00 0.00 N -ATOM 162 CA THR A 41 19.650 53.110 57.180 1.00 0.00 C -ATOM 163 C THR A 41 19.200 53.630 55.820 1.00 0.00 C -ATOM 164 O THR A 41 19.430 54.790 55.460 1.00 0.00 O -ATOM 165 N SER A 42 18.580 52.760 55.030 1.00 0.00 N -ATOM 166 CA SER A 42 18.110 53.080 53.690 1.00 0.00 C -ATOM 167 C SER A 42 17.090 54.190 53.550 1.00 0.00 C -ATOM 168 O SER A 42 17.100 54.830 52.500 1.00 0.00 O -ATOM 169 N LYS A 43 16.260 54.550 54.520 1.00 0.00 N -ATOM 170 CA LYS A 43 15.420 55.730 54.560 1.00 0.00 C -ATOM 171 C LYS A 43 16.150 57.020 54.220 1.00 0.00 C -ATOM 172 O LYS A 43 15.540 58.050 53.900 1.00 0.00 O -ATOM 173 N SER A 44 17.480 57.090 54.340 1.00 0.00 N -ATOM 174 CA SER A 44 18.290 58.240 53.970 1.00 0.00 C -ATOM 175 C SER A 44 18.670 58.250 52.500 1.00 0.00 C -ATOM 176 O SER A 44 19.460 59.140 52.180 1.00 0.00 O -ATOM 177 N ALA A 45 18.180 57.340 51.660 1.00 0.00 N -ATOM 178 CA ALA A 45 18.620 57.190 50.280 1.00 0.00 C -ATOM 179 C ALA A 45 18.520 58.400 49.360 1.00 0.00 C -ATOM 180 O ALA A 45 19.360 58.540 48.480 1.00 0.00 O -ATOM 181 N SER A 46 17.520 59.260 49.530 1.00 0.00 N -ATOM 182 CA SER A 46 17.200 60.410 48.710 1.00 0.00 C -ATOM 183 C SER A 46 18.120 61.590 48.960 1.00 0.00 C -ATOM 184 O SER A 46 18.510 62.350 48.070 1.00 0.00 O -ATOM 185 N GLN A 47 18.690 61.640 50.170 1.00 0.00 N -ATOM 186 CA GLN A 47 19.570 62.730 50.570 1.00 0.00 C -ATOM 187 C GLN A 47 20.890 62.490 49.860 1.00 0.00 C -ATOM 188 O GLN A 47 21.460 63.390 49.240 1.00 0.00 O -ATOM 189 N ARG A 48 21.370 61.240 49.840 1.00 0.00 N -ATOM 190 CA ARG A 48 22.470 60.740 49.040 1.00 0.00 C -ATOM 191 C ARG A 48 22.190 60.870 47.560 1.00 0.00 C -ATOM 192 O ARG A 48 23.120 61.250 46.860 1.00 0.00 O -ATOM 193 N ALA A 49 21.020 60.510 47.050 1.00 0.00 N -ATOM 194 CA ALA A 49 20.720 60.490 45.630 1.00 0.00 C -ATOM 195 C ALA A 49 21.150 61.770 44.950 1.00 0.00 C -ATOM 196 O ALA A 49 21.900 61.860 43.970 1.00 0.00 O -ATOM 197 N LYS A 50 20.690 62.880 45.530 1.00 0.00 N -ATOM 198 CA LYS A 50 20.920 64.220 45.040 1.00 0.00 C -ATOM 199 C LYS A 50 22.410 64.530 44.900 1.00 0.00 C -ATOM 200 O LYS A 50 22.800 65.280 44.010 1.00 0.00 O -ATOM 201 N LYS A 51 23.200 63.950 45.800 1.00 0.00 N -ATOM 202 CA LYS A 51 24.640 64.120 45.720 1.00 0.00 C -ATOM 203 C LYS A 51 25.340 63.500 44.520 1.00 0.00 C -ATOM 204 O LYS A 51 26.350 64.090 44.100 1.00 0.00 O -ATOM 205 N VAL A 52 24.870 62.390 43.960 1.00 0.00 N -ATOM 206 CA VAL A 52 25.510 61.630 42.910 1.00 0.00 C -ATOM 207 C VAL A 52 24.780 61.990 41.620 1.00 0.00 C -ATOM 208 O VAL A 52 25.010 61.400 40.570 1.00 0.00 O -ATOM 209 N THR A 53 23.890 62.980 41.660 1.00 0.00 N -ATOM 210 CA THR A 53 22.980 63.420 40.630 1.00 0.00 C -ATOM 211 C THR A 53 23.520 64.720 40.050 1.00 0.00 C -ATOM 212 O THR A 53 23.380 65.760 40.710 1.00 0.00 O -ATOM 213 N PHE A 54 24.160 64.700 38.890 1.00 0.00 N -ATOM 214 CA PHE A 54 24.800 65.840 38.260 1.00 0.00 C -ATOM 215 C PHE A 54 25.040 65.710 36.760 1.00 0.00 C -ATOM 216 O PHE A 54 25.310 64.600 36.320 1.00 0.00 O -ATOM 217 N ASP A 55 25.070 66.800 35.990 1.00 0.00 N -ATOM 218 CA ASP A 55 25.380 66.880 34.570 1.00 0.00 C -ATOM 219 C ASP A 55 26.860 66.670 34.290 1.00 0.00 C -ATOM 220 O ASP A 55 27.740 67.000 35.080 1.00 0.00 O -ATOM 221 N ARG A 56 27.270 66.150 33.130 1.00 0.00 N -ATOM 222 CA ARG A 56 28.590 65.780 32.670 1.00 0.00 C -ATOM 223 C ARG A 56 28.750 66.290 31.250 1.00 0.00 C -ATOM 224 O ARG A 56 27.930 65.950 30.390 1.00 0.00 O -ATOM 225 N THR A 57 29.920 66.870 30.980 1.00 0.00 N -ATOM 226 CA THR A 57 30.460 67.340 29.730 1.00 0.00 C -ATOM 227 C THR A 57 31.920 66.940 29.680 1.00 0.00 C -ATOM 228 O THR A 57 32.600 67.000 30.700 1.00 0.00 O -ATOM 229 N GLN A 58 32.390 66.560 28.490 1.00 0.00 N -ATOM 230 CA GLN A 58 33.740 66.070 28.280 1.00 0.00 C -ATOM 231 C GLN A 58 34.310 66.570 26.970 1.00 0.00 C -ATOM 232 O GLN A 58 33.740 66.350 25.900 1.00 0.00 O -ATOM 233 N VAL A 59 35.550 67.050 27.040 1.00 0.00 N -ATOM 234 CA VAL A 59 36.300 67.420 25.860 1.00 0.00 C -ATOM 235 C VAL A 59 37.690 66.790 25.910 1.00 0.00 C -ATOM 236 O VAL A 59 38.370 66.870 26.920 1.00 0.00 O -ATOM 237 N LEU A 60 38.090 66.150 24.810 1.00 0.00 N -ATOM 238 CA LEU A 60 39.280 65.320 24.790 1.00 0.00 C -ATOM 239 C LEU A 60 40.260 65.730 23.690 1.00 0.00 C -ATOM 240 O LEU A 60 39.810 65.920 22.560 1.00 0.00 O -ATOM 241 N ASP A 61 41.540 65.810 24.070 1.00 0.00 N -ATOM 242 CA ASP A 61 42.510 66.490 23.240 1.00 0.00 C -ATOM 243 C ASP A 61 43.660 65.560 22.870 1.00 0.00 C -ATOM 244 O ASP A 61 43.700 64.420 23.330 1.00 0.00 O -ATOM 245 N ALA A 62 44.610 66.020 22.060 1.00 0.00 N -ATOM 246 CA ALA A 62 45.650 65.190 21.490 1.00 0.00 C -ATOM 247 C ALA A 62 46.470 64.580 22.610 1.00 0.00 C -ATOM 248 O ALA A 62 47.000 63.480 22.470 1.00 0.00 O -ATOM 249 N HIS A 63 46.720 65.230 23.750 1.00 0.00 N -ATOM 250 CA HIS A 63 47.290 64.630 24.950 1.00 0.00 C -ATOM 251 C HIS A 63 46.530 63.380 25.360 1.00 0.00 C -ATOM 252 O HIS A 63 47.170 62.350 25.590 1.00 0.00 O -ATOM 253 N TYR A 64 45.200 63.360 25.490 1.00 0.00 N -ATOM 254 CA TYR A 64 44.440 62.160 25.770 1.00 0.00 C -ATOM 255 C TYR A 64 44.460 61.180 24.600 1.00 0.00 C -ATOM 256 O TYR A 64 44.780 60.030 24.890 1.00 0.00 O -ATOM 257 N ASP A 65 44.260 61.620 23.360 1.00 0.00 N -ATOM 258 CA ASP A 65 44.230 60.790 22.170 1.00 0.00 C -ATOM 259 C ASP A 65 45.520 60.010 22.070 1.00 0.00 C -ATOM 260 O ASP A 65 45.440 58.800 21.840 1.00 0.00 O -ATOM 261 N SER A 66 46.680 60.650 22.250 1.00 0.00 N -ATOM 262 CA SER A 66 47.930 59.950 22.060 1.00 0.00 C -ATOM 263 C SER A 66 48.290 59.060 23.240 1.00 0.00 C -ATOM 264 O SER A 66 49.010 58.100 22.950 1.00 0.00 O -ATOM 265 N VAL A 67 47.810 59.270 24.460 1.00 0.00 N -ATOM 266 CA VAL A 67 47.690 58.280 25.510 1.00 0.00 C -ATOM 267 C VAL A 67 46.840 57.090 25.090 1.00 0.00 C -ATOM 268 O VAL A 67 47.350 55.960 25.040 1.00 0.00 O -ATOM 269 N LEU A 68 45.570 57.300 24.780 1.00 0.00 N -ATOM 270 CA LEU A 68 44.660 56.250 24.330 1.00 0.00 C -ATOM 271 C LEU A 68 45.200 55.240 23.330 1.00 0.00 C -ATOM 272 O LEU A 68 44.890 54.050 23.360 1.00 0.00 O -ATOM 273 N LYS A 69 46.060 55.740 22.450 1.00 0.00 N -ATOM 274 CA LYS A 69 46.730 55.000 21.390 1.00 0.00 C -ATOM 275 C LYS A 69 47.790 54.170 22.090 1.00 0.00 C -ATOM 276 O LYS A 69 47.860 52.970 21.830 1.00 0.00 O -ATOM 277 N ASP A 70 48.670 54.780 22.890 1.00 0.00 N -ATOM 278 CA ASP A 70 49.620 54.020 23.680 1.00 0.00 C -ATOM 279 C ASP A 70 49.000 52.920 24.540 1.00 0.00 C -ATOM 280 O ASP A 70 49.560 51.820 24.560 1.00 0.00 O -ATOM 281 N ILE A 71 47.910 53.290 25.200 1.00 0.00 N -ATOM 282 CA ILE A 71 47.170 52.330 25.990 1.00 0.00 C -ATOM 283 C ILE A 71 46.560 51.160 25.230 1.00 0.00 C -ATOM 284 O ILE A 71 46.640 50.030 25.730 1.00 0.00 O -ATOM 285 N LYS A 72 46.070 51.330 24.000 1.00 0.00 N -ATOM 286 CA LYS A 72 45.540 50.250 23.180 1.00 0.00 C -ATOM 287 C LYS A 72 46.650 49.460 22.490 1.00 0.00 C -ATOM 288 O LYS A 72 46.540 48.240 22.370 1.00 0.00 O -ATOM 289 N LEU A 73 47.870 49.990 22.350 1.00 0.00 N -ATOM 290 CA LEU A 73 49.030 49.180 22.040 1.00 0.00 C -ATOM 291 C LEU A 73 49.350 48.230 23.190 1.00 0.00 C -ATOM 292 O LEU A 73 49.540 47.030 22.990 1.00 0.00 O -ATOM 293 N ALA A 74 49.330 48.710 24.440 1.00 0.00 N -ATOM 294 CA ALA A 74 49.460 47.970 25.670 1.00 0.00 C -ATOM 295 C ALA A 74 48.400 46.900 25.900 1.00 0.00 C -ATOM 296 O ALA A 74 48.760 45.860 26.430 1.00 0.00 O -ATOM 297 N ALA A 75 47.230 47.090 25.280 1.00 0.00 N -ATOM 298 CA ALA A 75 46.240 46.040 25.180 1.00 0.00 C -ATOM 299 C ALA A 75 46.420 45.030 24.070 1.00 0.00 C -ATOM 300 O ALA A 75 45.890 43.930 24.240 1.00 0.00 O -ATOM 301 N SER A 76 47.170 45.300 22.990 1.00 0.00 N -ATOM 302 CA SER A 76 47.420 44.450 21.850 1.00 0.00 C -ATOM 303 C SER A 76 48.290 43.280 22.300 1.00 0.00 C -ATOM 304 O SER A 76 48.230 42.190 21.730 1.00 0.00 O -ATOM 305 N LYS A 77 49.200 43.500 23.240 1.00 0.00 N -ATOM 306 CA LYS A 77 50.000 42.590 24.040 1.00 0.00 C -ATOM 307 C LYS A 77 49.190 41.610 24.880 1.00 0.00 C -ATOM 308 O LYS A 77 49.780 40.790 25.590 1.00 0.00 O -ATOM 309 N VAL A 78 47.860 41.500 24.880 1.00 0.00 N -ATOM 310 CA VAL A 78 47.080 40.840 25.910 1.00 0.00 C -ATOM 311 C VAL A 78 46.280 39.780 25.160 1.00 0.00 C -ATOM 312 O VAL A 78 45.980 39.930 23.980 1.00 0.00 O -ATOM 313 N SER A 79 45.930 38.660 25.810 1.00 0.00 N -ATOM 314 CA SER A 79 44.960 37.660 25.410 1.00 0.00 C -ATOM 315 C SER A 79 44.250 37.110 26.640 1.00 0.00 C -ATOM 316 O SER A 79 44.840 37.100 27.710 1.00 0.00 O -ATOM 317 N ALA A 80 42.970 36.730 26.590 1.00 0.00 N -ATOM 318 CA ALA A 80 42.200 36.120 27.650 1.00 0.00 C -ATOM 319 C ALA A 80 41.270 35.020 27.150 1.00 0.00 C -ATOM 320 O ALA A 80 40.880 34.980 25.990 1.00 0.00 O -ATOM 321 N ARG A 81 40.730 34.200 28.050 1.00 0.00 N -ATOM 322 CA ARG A 81 39.700 33.240 27.740 1.00 0.00 C -ATOM 323 C ARG A 81 38.270 33.630 28.090 1.00 0.00 C -ATOM 324 O ARG A 81 38.010 34.430 28.990 1.00 0.00 O -ATOM 325 N LEU A 82 37.290 33.090 27.350 1.00 0.00 N -ATOM 326 CA LEU A 82 35.930 33.060 27.820 1.00 0.00 C -ATOM 327 C LEU A 82 35.820 32.010 28.920 1.00 0.00 C -ATOM 328 O LEU A 82 36.340 30.910 28.750 1.00 0.00 O -ATOM 329 N LEU A 83 35.040 32.250 29.960 1.00 0.00 N -ATOM 330 CA LEU A 83 34.640 31.310 30.990 1.00 0.00 C -ATOM 331 C LEU A 83 33.350 30.590 30.600 1.00 0.00 C -ATOM 332 O LEU A 83 32.350 31.210 30.250 1.00 0.00 O -ATOM 333 N THR A 84 33.310 29.270 30.780 1.00 0.00 N -ATOM 334 CA THR A 84 32.130 28.440 30.790 1.00 0.00 C -ATOM 335 C THR A 84 31.130 28.650 31.910 1.00 0.00 C -ATOM 336 O THR A 84 31.470 29.170 32.980 1.00 0.00 O -ATOM 337 N LEU A 85 29.900 28.260 31.590 1.00 0.00 N -ATOM 338 CA LEU A 85 28.780 28.370 32.510 1.00 0.00 C -ATOM 339 C LEU A 85 29.120 27.660 33.820 1.00 0.00 C -ATOM 340 O LEU A 85 28.820 28.260 34.850 1.00 0.00 O -ATOM 341 N GLU A 86 29.630 26.430 33.890 1.00 0.00 N -ATOM 342 CA GLU A 86 30.050 25.650 35.030 1.00 0.00 C -ATOM 343 C GLU A 86 31.060 26.350 35.930 1.00 0.00 C -ATOM 344 O GLU A 86 31.100 26.100 37.130 1.00 0.00 O -ATOM 345 N GLU A 87 32.030 27.080 35.360 1.00 0.00 N -ATOM 346 CA GLU A 87 33.150 27.620 36.070 1.00 0.00 C -ATOM 347 C GLU A 87 32.800 28.970 36.700 1.00 0.00 C -ATOM 348 O GLU A 87 33.110 29.340 37.830 1.00 0.00 O -ATOM 349 N ALA A 88 31.950 29.740 36.030 1.00 0.00 N -ATOM 350 CA ALA A 88 31.550 31.070 36.450 1.00 0.00 C -ATOM 351 C ALA A 88 30.630 30.920 37.650 1.00 0.00 C -ATOM 352 O ALA A 88 30.750 31.580 38.680 1.00 0.00 O -ATOM 353 N CYS A 89 29.810 29.860 37.630 1.00 0.00 N -ATOM 354 CA CYS A 89 29.020 29.450 38.760 1.00 0.00 C -ATOM 355 C CYS A 89 29.810 29.170 40.040 1.00 0.00 C -ATOM 356 O CYS A 89 29.220 29.270 41.100 1.00 0.00 O -ATOM 357 N GLN A 90 31.040 28.680 39.920 1.00 0.00 N -ATOM 358 CA GLN A 90 31.910 28.430 41.060 1.00 0.00 C -ATOM 359 C GLN A 90 32.820 29.640 41.270 1.00 0.00 C -ATOM 360 O GLN A 90 33.750 29.500 42.060 1.00 0.00 O -ATOM 361 N LEU A 91 32.410 30.860 40.930 1.00 0.00 N -ATOM 362 CA LEU A 91 32.890 32.110 41.470 1.00 0.00 C -ATOM 363 C LEU A 91 31.790 32.930 42.140 1.00 0.00 C -ATOM 364 O LEU A 91 32.090 33.990 42.670 1.00 0.00 O -ATOM 365 N THR A 92 30.530 32.470 42.150 1.00 0.00 N -ATOM 366 CA THR A 92 29.370 33.050 42.780 1.00 0.00 C -ATOM 367 C THR A 92 29.540 32.910 44.290 1.00 0.00 C -ATOM 368 O THR A 92 29.420 31.810 44.810 1.00 0.00 O -ATOM 369 N PRO A 93 29.690 33.970 45.110 1.00 0.00 N -ATOM 370 CA PRO A 93 29.600 33.930 46.550 1.00 0.00 C -ATOM 371 C PRO A 93 28.380 33.160 47.070 1.00 0.00 C -ATOM 372 O PRO A 93 27.280 33.350 46.560 1.00 0.00 O -ATOM 373 N PRO A 94 28.560 32.360 48.120 1.00 0.00 N -ATOM 374 CA PRO A 94 27.460 31.760 48.840 1.00 0.00 C -ATOM 375 C PRO A 94 26.450 32.710 49.500 1.00 0.00 C -ATOM 376 O PRO A 94 25.350 32.240 49.740 1.00 0.00 O -ATOM 377 N HIS A 95 26.770 33.990 49.700 1.00 0.00 N -ATOM 378 CA HIS A 95 25.790 35.000 50.060 1.00 0.00 C -ATOM 379 C HIS A 95 25.480 36.000 48.960 1.00 0.00 C -ATOM 380 O HIS A 95 24.930 37.060 49.250 1.00 0.00 O -ATOM 381 N SER A 96 25.640 35.640 47.690 1.00 0.00 N -ATOM 382 CA SER A 96 25.110 36.390 46.560 1.00 0.00 C -ATOM 383 C SER A 96 23.590 36.560 46.640 1.00 0.00 C -ATOM 384 O SER A 96 22.860 35.610 46.930 1.00 0.00 O -ATOM 385 N ALA A 97 23.070 37.760 46.400 1.00 0.00 N -ATOM 386 CA ALA A 97 21.650 38.050 46.370 1.00 0.00 C -ATOM 387 C ALA A 97 20.860 37.100 45.480 1.00 0.00 C -ATOM 388 O ALA A 97 21.250 36.860 44.340 1.00 0.00 O -ATOM 389 N ARG A 98 19.690 36.670 45.950 1.00 0.00 N -ATOM 390 CA ARG A 98 18.760 35.730 45.380 1.00 0.00 C -ATOM 391 C ARG A 98 18.090 36.360 44.160 1.00 0.00 C -ATOM 392 O ARG A 98 17.900 37.580 44.110 1.00 0.00 O -ATOM 393 N SER A 99 17.750 35.590 43.140 1.00 0.00 N -ATOM 394 CA SER A 99 17.180 36.130 41.930 1.00 0.00 C -ATOM 395 C SER A 99 15.720 36.570 42.090 1.00 0.00 C -ATOM 396 O SER A 99 14.910 35.920 42.740 1.00 0.00 O -ATOM 397 N LYS A 100 15.370 37.590 41.310 1.00 0.00 N -ATOM 398 CA LYS A 100 13.990 37.990 41.110 1.00 0.00 C -ATOM 399 C LYS A 100 13.080 36.830 40.720 1.00 0.00 C -ATOM 400 O LYS A 100 11.910 36.810 41.080 1.00 0.00 O -ATOM 401 N TYR A 101 13.620 35.780 40.080 1.00 0.00 N -ATOM 402 CA TYR A 101 12.860 34.620 39.640 1.00 0.00 C -ATOM 403 C TYR A 101 12.910 33.470 40.630 1.00 0.00 C -ATOM 404 O TYR A 101 12.790 32.330 40.170 1.00 0.00 O -ATOM 405 N GLY A 102 13.270 33.600 41.920 1.00 0.00 N -ATOM 406 CA GLY A 102 13.350 32.540 42.890 1.00 0.00 C -ATOM 407 C GLY A 102 14.690 31.850 43.120 1.00 0.00 C -ATOM 408 O GLY A 102 15.150 31.850 44.260 1.00 0.00 O -ATOM 409 N PHE A 103 15.430 31.410 42.090 1.00 0.00 N -ATOM 410 CA PHE A 103 16.650 30.670 42.370 1.00 0.00 C -ATOM 411 C PHE A 103 17.700 31.500 43.100 1.00 0.00 C -ATOM 412 O PHE A 103 17.810 32.710 42.890 1.00 0.00 O -ATOM 413 N GLY A 104 18.450 30.930 44.050 1.00 0.00 N -ATOM 414 CA GLY A 104 19.390 31.730 44.800 1.00 0.00 C -ATOM 415 C GLY A 104 20.860 31.320 44.630 1.00 0.00 C -ATOM 416 O GLY A 104 21.170 30.670 43.640 1.00 0.00 O -ATOM 417 N ALA A 105 21.800 31.720 45.480 1.00 0.00 N -ATOM 418 CA ALA A 105 23.240 31.550 45.290 1.00 0.00 C -ATOM 419 C ALA A 105 23.740 30.130 45.470 1.00 0.00 C -ATOM 420 O ALA A 105 24.600 29.620 44.760 1.00 0.00 O -ATOM 421 N LYS A 106 23.180 29.420 46.470 1.00 0.00 N -ATOM 422 CA LYS A 106 23.540 28.050 46.760 1.00 0.00 C -ATOM 423 C LYS A 106 23.220 27.050 45.660 1.00 0.00 C -ATOM 424 O LYS A 106 23.960 26.090 45.470 1.00 0.00 O -ATOM 425 N GLU A 107 22.220 27.460 44.880 1.00 0.00 N -ATOM 426 CA GLU A 107 21.780 26.770 43.690 1.00 0.00 C -ATOM 427 C GLU A 107 22.650 27.080 42.480 1.00 0.00 C -ATOM 428 O GLU A 107 22.770 26.290 41.550 1.00 0.00 O -ATOM 429 N VAL A 108 23.310 28.230 42.430 1.00 0.00 N -ATOM 430 CA VAL A 108 24.250 28.590 41.380 1.00 0.00 C -ATOM 431 C VAL A 108 25.500 27.740 41.540 1.00 0.00 C -ATOM 432 O VAL A 108 25.950 26.970 40.680 1.00 0.00 O -ATOM 433 N ARG A 109 26.040 27.850 42.750 1.00 0.00 N -ATOM 434 CA ARG A 109 27.190 27.040 43.070 1.00 0.00 C -ATOM 435 C ARG A 109 27.010 25.530 42.980 1.00 0.00 C -ATOM 436 O ARG A 109 27.900 24.810 42.550 1.00 0.00 O -ATOM 437 N SER A 110 25.800 25.050 43.290 1.00 0.00 N -ATOM 438 CA SER A 110 25.460 23.650 43.240 1.00 0.00 C -ATOM 439 C SER A 110 24.930 23.240 41.860 1.00 0.00 C -ATOM 440 O SER A 110 24.510 22.100 41.710 1.00 0.00 O -ATOM 441 N LEU A 111 25.050 24.100 40.850 1.00 0.00 N -ATOM 442 CA LEU A 111 24.670 23.800 39.490 1.00 0.00 C -ATOM 443 C LEU A 111 23.250 23.270 39.310 1.00 0.00 C -ATOM 444 O LEU A 111 23.040 22.440 38.430 1.00 0.00 O -ATOM 445 N SER A 112 22.360 23.690 40.210 1.00 0.00 N -ATOM 446 CA SER A 112 21.030 23.140 40.400 1.00 0.00 C -ATOM 447 C SER A 112 20.150 23.520 39.220 1.00 0.00 C -ATOM 448 O SER A 112 20.190 24.690 38.840 1.00 0.00 O -ATOM 449 N GLY A 113 19.310 22.590 38.750 1.00 0.00 N -ATOM 450 CA GLY A 113 18.540 22.640 37.520 1.00 0.00 C -ATOM 451 C GLY A 113 17.930 23.990 37.160 1.00 0.00 C -ATOM 452 O GLY A 113 17.990 24.440 36.020 1.00 0.00 O -ATOM 453 N ARG A 114 17.260 24.640 38.110 1.00 0.00 N -ATOM 454 CA ARG A 114 16.500 25.850 37.850 1.00 0.00 C -ATOM 455 C ARG A 114 17.440 27.050 37.740 1.00 0.00 C -ATOM 456 O ARG A 114 17.150 27.950 36.950 1.00 0.00 O -ATOM 457 N ALA A 115 18.550 27.010 38.480 1.00 0.00 N -ATOM 458 CA ALA A 115 19.580 28.020 38.340 1.00 0.00 C -ATOM 459 C ALA A 115 20.380 28.080 37.040 1.00 0.00 C -ATOM 460 O ALA A 115 20.340 29.050 36.300 1.00 0.00 O -ATOM 461 N VAL A 116 21.080 26.990 36.730 1.00 0.00 N -ATOM 462 CA VAL A 116 21.900 26.890 35.530 1.00 0.00 C -ATOM 463 C VAL A 116 21.040 26.990 34.270 1.00 0.00 C -ATOM 464 O VAL A 116 21.540 27.630 33.350 1.00 0.00 O -ATOM 465 N ASN A 117 19.780 26.570 34.240 1.00 0.00 N -ATOM 466 CA ASN A 117 19.000 26.840 33.050 1.00 0.00 C -ATOM 467 C ASN A 117 18.640 28.320 33.000 1.00 0.00 C -ATOM 468 O ASN A 117 18.580 28.850 31.900 1.00 0.00 O -ATOM 469 N HIS A 118 18.420 29.010 34.120 1.00 0.00 N -ATOM 470 CA HIS A 118 18.140 30.430 34.030 1.00 0.00 C -ATOM 471 C HIS A 118 19.360 31.130 33.460 1.00 0.00 C -ATOM 472 O HIS A 118 19.310 32.030 32.620 1.00 0.00 O -ATOM 473 N ILE A 119 20.550 30.730 33.910 1.00 0.00 N -ATOM 474 CA ILE A 119 21.810 31.260 33.430 1.00 0.00 C -ATOM 475 C ILE A 119 22.050 31.040 31.950 1.00 0.00 C -ATOM 476 O ILE A 119 22.410 31.980 31.260 1.00 0.00 O -ATOM 477 N LYS A 120 21.710 29.860 31.420 1.00 0.00 N -ATOM 478 CA LYS A 120 21.670 29.600 29.990 1.00 0.00 C -ATOM 479 C LYS A 120 20.720 30.550 29.280 1.00 0.00 C -ATOM 480 O LYS A 120 21.040 31.040 28.200 1.00 0.00 O -ATOM 481 N SER A 121 19.600 30.910 29.930 1.00 0.00 N -ATOM 482 CA SER A 121 18.540 31.700 29.330 1.00 0.00 C -ATOM 483 C SER A 121 18.830 33.190 29.270 1.00 0.00 C -ATOM 484 O SER A 121 18.360 33.820 28.330 1.00 0.00 O -ATOM 485 N VAL A 122 19.690 33.680 30.180 1.00 0.00 N -ATOM 486 CA VAL A 122 20.160 35.050 30.140 1.00 0.00 C -ATOM 487 C VAL A 122 21.410 35.120 29.280 1.00 0.00 C -ATOM 488 O VAL A 122 21.560 36.130 28.590 1.00 0.00 O -ATOM 489 N TRP A 123 22.280 34.100 29.270 1.00 0.00 N -ATOM 490 CA TRP A 123 23.500 34.190 28.480 1.00 0.00 C -ATOM 491 C TRP A 123 23.170 34.240 27.000 1.00 0.00 C -ATOM 492 O TRP A 123 23.590 35.200 26.350 1.00 0.00 O -ATOM 493 N LYS A 124 22.320 33.310 26.560 1.00 0.00 N -ATOM 494 CA LYS A 124 21.880 33.150 25.190 1.00 0.00 C -ATOM 495 C LYS A 124 21.160 34.410 24.700 1.00 0.00 C -ATOM 496 O LYS A 124 21.400 34.880 23.600 1.00 0.00 O -ATOM 497 N ASP A 125 20.470 35.100 25.610 1.00 0.00 N -ATOM 498 CA ASP A 125 19.800 36.350 25.320 1.00 0.00 C -ATOM 499 C ASP A 125 20.730 37.540 25.140 1.00 0.00 C -ATOM 500 O ASP A 125 20.520 38.370 24.250 1.00 0.00 O -ATOM 501 N LEU A 126 21.840 37.610 25.870 1.00 0.00 N -ATOM 502 CA LEU A 126 22.840 38.660 25.840 1.00 0.00 C -ATOM 503 C LEU A 126 23.720 38.700 24.600 1.00 0.00 C -ATOM 504 O LEU A 126 23.990 39.720 23.990 1.00 0.00 O -ATOM 505 N LEU A 127 23.950 37.500 24.050 1.00 0.00 N -ATOM 506 CA LEU A 127 24.570 37.370 22.750 1.00 0.00 C -ATOM 507 C LEU A 127 23.680 37.560 21.530 1.00 0.00 C -ATOM 508 O LEU A 127 24.120 38.160 20.550 1.00 0.00 O -ATOM 509 N GLU A 128 22.420 37.110 21.600 1.00 0.00 N -ATOM 510 CA GLU A 128 21.510 37.300 20.490 1.00 0.00 C -ATOM 511 C GLU A 128 20.870 38.680 20.420 1.00 0.00 C -ATOM 512 O GLU A 128 20.520 39.160 19.350 1.00 0.00 O -ATOM 513 N ASP A 129 20.850 39.460 21.500 1.00 0.00 N -ATOM 514 CA ASP A 129 20.260 40.780 21.560 1.00 0.00 C -ATOM 515 C ASP A 129 21.280 41.750 22.140 1.00 0.00 C -ATOM 516 O ASP A 129 21.520 41.680 23.350 1.00 0.00 O -ATOM 517 N PRO A 130 21.820 42.600 21.260 1.00 0.00 N -ATOM 518 CA PRO A 130 22.800 43.600 21.630 1.00 0.00 C -ATOM 519 C PRO A 130 22.240 44.840 22.320 1.00 0.00 C -ATOM 520 O PRO A 130 22.980 45.720 22.760 1.00 0.00 O -ATOM 521 N GLN A 131 20.920 44.950 22.370 1.00 0.00 N -ATOM 522 CA GLN A 131 20.160 46.190 22.340 1.00 0.00 C -ATOM 523 C GLN A 131 19.480 46.440 23.670 1.00 0.00 C -ATOM 524 O GLN A 131 19.660 47.500 24.280 1.00 0.00 O -ATOM 525 N THR A 132 18.640 45.540 24.180 1.00 0.00 N -ATOM 526 CA THR A 132 17.740 45.670 25.300 1.00 0.00 C -ATOM 527 C THR A 132 18.380 46.080 26.630 1.00 0.00 C -ATOM 528 O THR A 132 19.070 45.230 27.210 1.00 0.00 O -ATOM 529 N PRO A 133 18.170 47.290 27.130 1.00 0.00 N -ATOM 530 CA PRO A 133 18.660 47.700 28.430 1.00 0.00 C -ATOM 531 C PRO A 133 18.150 46.790 29.530 1.00 0.00 C -ATOM 532 O PRO A 133 16.940 46.550 29.610 1.00 0.00 O -ATOM 533 N ILE A 134 19.100 46.160 30.220 1.00 0.00 N -ATOM 534 CA ILE A 134 18.830 45.260 31.330 1.00 0.00 C -ATOM 535 C ILE A 134 18.190 45.960 32.530 1.00 0.00 C -ATOM 536 O ILE A 134 18.850 46.890 32.990 1.00 0.00 O -ATOM 537 N PRO A 135 17.030 45.630 33.080 1.00 0.00 N -ATOM 538 CA PRO A 135 16.470 46.280 34.260 1.00 0.00 C -ATOM 539 C PRO A 135 17.340 45.990 35.470 1.00 0.00 C -ATOM 540 O PRO A 135 17.950 44.930 35.620 1.00 0.00 O -ATOM 541 N THR A 136 17.520 46.960 36.380 1.00 0.00 N -ATOM 542 CA THR A 136 18.480 46.820 37.450 1.00 0.00 C -ATOM 543 C THR A 136 17.860 47.120 38.810 1.00 0.00 C -ATOM 544 O THR A 136 16.980 47.970 38.890 1.00 0.00 O -ATOM 545 N THR A 137 18.370 46.500 39.880 1.00 0.00 N -ATOM 546 CA THR A 137 17.940 46.850 41.220 1.00 0.00 C -ATOM 547 C THR A 137 18.820 47.850 41.940 1.00 0.00 C -ATOM 548 O THR A 137 20.030 47.610 41.830 1.00 0.00 O -ATOM 549 N ILE A 138 18.310 48.840 42.680 1.00 0.00 N -ATOM 550 CA ILE A 138 19.010 49.810 43.510 1.00 0.00 C -ATOM 551 C ILE A 138 18.550 49.660 44.950 1.00 0.00 C -ATOM 552 O ILE A 138 17.360 49.420 45.170 1.00 0.00 O -ATOM 553 N MET A 139 19.510 49.590 45.890 1.00 0.00 N -ATOM 554 CA MET A 139 19.400 49.340 47.310 1.00 0.00 C -ATOM 555 C MET A 139 20.390 50.280 47.980 1.00 0.00 C -ATOM 556 O MET A 139 21.270 50.870 47.350 1.00 0.00 O -ATOM 557 N ALA A 140 20.320 50.340 49.310 1.00 0.00 N -ATOM 558 CA ALA A 140 21.210 51.030 50.230 1.00 0.00 C -ATOM 559 C ALA A 140 22.080 50.050 50.990 1.00 0.00 C -ATOM 560 O ALA A 140 21.560 49.120 51.600 1.00 0.00 O -ATOM 561 N LYS A 141 23.400 50.110 50.880 1.00 0.00 N -ATOM 562 CA LYS A 141 24.340 49.320 51.660 1.00 0.00 C -ATOM 563 C LYS A 141 24.520 49.990 53.000 1.00 0.00 C -ATOM 564 O LYS A 141 24.950 51.140 53.150 1.00 0.00 O -ATOM 565 N ASN A 142 24.300 49.150 54.010 1.00 0.00 N -ATOM 566 CA ASN A 142 24.280 49.570 55.400 1.00 0.00 C -ATOM 567 C ASN A 142 25.690 49.510 55.980 1.00 0.00 C -ATOM 568 O ASN A 142 26.410 48.550 55.720 1.00 0.00 O -ATOM 569 N GLU A 143 26.160 50.600 56.590 1.00 0.00 N -ATOM 570 CA GLU A 143 27.520 50.750 57.060 1.00 0.00 C -ATOM 571 C GLU A 143 27.640 51.450 58.420 1.00 0.00 C -ATOM 572 O GLU A 143 26.970 52.460 58.630 1.00 0.00 O -ATOM 573 N VAL A 144 28.370 50.890 59.390 1.00 0.00 N -ATOM 574 CA VAL A 144 28.600 51.360 60.740 1.00 0.00 C -ATOM 575 C VAL A 144 29.790 52.300 60.780 1.00 0.00 C -ATOM 576 O VAL A 144 30.840 52.140 60.160 1.00 0.00 O -ATOM 577 N PHE A 145 29.620 53.400 61.520 1.00 0.00 N -ATOM 578 CA PHE A 145 30.520 54.530 61.700 1.00 0.00 C -ATOM 579 C PHE A 145 30.480 55.120 63.100 1.00 0.00 C -ATOM 580 O PHE A 145 29.480 55.030 63.800 1.00 0.00 O -ATOM 581 N CYS A 146 31.570 55.790 63.480 1.00 0.00 N -ATOM 582 CA CYS A 146 31.740 56.670 64.620 1.00 0.00 C -ATOM 583 C CYS A 146 31.400 58.110 64.300 1.00 0.00 C -ATOM 584 O CYS A 146 31.850 58.630 63.280 1.00 0.00 O -ATOM 585 N VAL A 147 30.720 58.760 65.250 1.00 0.00 N -ATOM 586 CA VAL A 147 30.160 60.070 65.010 1.00 0.00 C -ATOM 587 C VAL A 147 30.600 61.170 65.960 1.00 0.00 C -ATOM 588 O VAL A 147 30.840 60.890 67.130 1.00 0.00 O -ATOM 589 N ASP A 148 30.760 62.400 65.440 1.00 0.00 N -ATOM 590 CA ASP A 148 30.990 63.600 66.220 1.00 0.00 C -ATOM 591 C ASP A 148 30.310 64.830 65.640 1.00 0.00 C -ATOM 592 O ASP A 148 30.040 64.820 64.450 1.00 0.00 O -ATOM 593 N PRO A 149 30.030 65.890 66.420 1.00 0.00 N -ATOM 594 CA PRO A 149 29.240 66.940 65.810 1.00 0.00 C -ATOM 595 C PRO A 149 29.990 67.790 64.790 1.00 0.00 C -ATOM 596 O PRO A 149 29.330 68.200 63.840 1.00 0.00 O -ATOM 597 N ALA A 150 31.300 67.910 64.910 1.00 0.00 N -ATOM 598 CA ALA A 150 32.010 68.940 64.160 1.00 0.00 C -ATOM 599 C ALA A 150 32.530 68.460 62.820 1.00 0.00 C -ATOM 600 O ALA A 150 32.750 69.200 61.870 1.00 0.00 O -ATOM 601 N LYS A 151 32.600 67.130 62.730 1.00 0.00 N -ATOM 602 CA LYS A 151 32.480 66.400 61.480 1.00 0.00 C -ATOM 603 C LYS A 151 31.080 66.240 60.920 1.00 0.00 C -ATOM 604 O LYS A 151 30.770 65.260 60.220 1.00 0.00 O -ATOM 605 N GLY A 152 30.110 67.060 61.310 1.00 0.00 N -ATOM 606 CA GLY A 152 28.870 67.360 60.630 1.00 0.00 C -ATOM 607 C GLY A 152 27.800 66.300 60.870 1.00 0.00 C -ATOM 608 O GLY A 152 26.980 66.090 59.970 1.00 0.00 O -ATOM 609 N GLY A 153 27.740 65.660 62.040 1.00 0.00 N -ATOM 610 CA GLY A 153 26.780 64.620 62.360 1.00 0.00 C -ATOM 611 C GLY A 153 26.940 63.330 61.570 1.00 0.00 C -ATOM 612 O GLY A 153 27.940 63.070 60.920 1.00 0.00 O -ATOM 613 N LYS A 154 25.840 62.570 61.670 1.00 0.00 N -ATOM 614 CA LYS A 154 25.600 61.450 60.800 1.00 0.00 C -ATOM 615 C LYS A 154 25.480 61.730 59.310 1.00 0.00 C -ATOM 616 O LYS A 154 24.880 62.730 58.940 1.00 0.00 O -ATOM 617 N LYS A 155 26.000 60.860 58.440 1.00 0.00 N -ATOM 618 CA LYS A 155 25.920 60.960 56.990 1.00 0.00 C -ATOM 619 C LYS A 155 24.880 60.000 56.470 1.00 0.00 C -ATOM 620 O LYS A 155 24.550 59.090 57.240 1.00 0.00 O -ATOM 621 N PRO A 156 24.390 60.140 55.230 1.00 0.00 N -ATOM 622 CA PRO A 156 23.410 59.180 54.770 1.00 0.00 C -ATOM 623 C PRO A 156 23.950 57.830 54.340 1.00 0.00 C -ATOM 624 O PRO A 156 25.170 57.740 54.150 1.00 0.00 O -ATOM 625 N ALA A 157 23.070 56.870 54.050 1.00 0.00 N -ATOM 626 CA ALA A 157 23.490 55.630 53.430 1.00 0.00 C -ATOM 627 C ALA A 157 24.210 55.890 52.120 1.00 0.00 C -ATOM 628 O ALA A 157 23.880 56.810 51.370 1.00 0.00 O -ATOM 629 N ARG A 158 25.050 54.930 51.720 1.00 0.00 N -ATOM 630 CA ARG A 158 25.300 54.740 50.310 1.00 0.00 C -ATOM 631 C ARG A 158 24.450 53.780 49.480 1.00 0.00 C -ATOM 632 O ARG A 158 23.990 52.740 49.940 1.00 0.00 O -ATOM 633 N LEU A 159 24.200 54.200 48.240 1.00 0.00 N -ATOM 634 CA LEU A 159 23.440 53.410 47.300 1.00 0.00 C -ATOM 635 C LEU A 159 24.280 52.300 46.660 1.00 0.00 C -ATOM 636 O LEU A 159 25.500 52.410 46.600 1.00 0.00 O -ATOM 637 N ILE A 160 23.710 51.230 46.100 1.00 0.00 N -ATOM 638 CA ILE A 160 24.330 50.220 45.290 1.00 0.00 C -ATOM 639 C ILE A 160 23.380 49.710 44.210 1.00 0.00 C -ATOM 640 O ILE A 160 22.180 49.540 44.460 1.00 0.00 O -ATOM 641 N VAL A 161 23.940 49.570 43.010 1.00 0.00 N -ATOM 642 CA VAL A 161 23.110 49.230 41.880 1.00 0.00 C -ATOM 643 C VAL A 161 23.670 48.040 41.130 1.00 0.00 C -ATOM 644 O VAL A 161 24.790 47.960 40.620 1.00 0.00 O -ATOM 645 N TYR A 162 22.880 46.960 41.150 1.00 0.00 N -ATOM 646 CA TYR A 162 23.280 45.630 40.760 1.00 0.00 C -ATOM 647 C TYR A 162 22.280 44.850 39.920 1.00 0.00 C -ATOM 648 O TYR A 162 21.080 44.950 40.180 1.00 0.00 O -ATOM 649 N PRO A 163 22.830 44.170 38.910 1.00 0.00 N -ATOM 650 CA PRO A 163 21.890 43.400 38.110 1.00 0.00 C -ATOM 651 C PRO A 163 21.580 42.060 38.730 1.00 0.00 C -ATOM 652 O PRO A 163 22.200 41.610 39.700 1.00 0.00 O -ATOM 653 N ASP A 164 20.570 41.290 38.280 1.00 0.00 N -ATOM 654 CA ASP A 164 20.160 40.000 38.790 1.00 0.00 C -ATOM 655 C ASP A 164 21.190 38.870 38.700 1.00 0.00 C -ATOM 656 O ASP A 164 22.160 38.970 37.960 1.00 0.00 O -ATOM 657 N LEU A 165 21.030 37.860 39.560 1.00 0.00 N -ATOM 658 CA LEU A 165 21.980 36.810 39.830 1.00 0.00 C -ATOM 659 C LEU A 165 22.550 36.140 38.590 1.00 0.00 C -ATOM 660 O LEU A 165 23.780 36.130 38.470 1.00 0.00 O -ATOM 661 N GLY A 166 21.740 35.770 37.600 1.00 0.00 N -ATOM 662 CA GLY A 166 22.180 35.020 36.440 1.00 0.00 C -ATOM 663 C GLY A 166 22.900 35.940 35.460 1.00 0.00 C -ATOM 664 O GLY A 166 23.900 35.430 34.960 1.00 0.00 O -ATOM 665 N VAL A 167 22.580 37.230 35.390 1.00 0.00 N -ATOM 666 CA VAL A 167 23.400 38.250 34.780 1.00 0.00 C -ATOM 667 C VAL A 167 24.720 38.530 35.490 1.00 0.00 C -ATOM 668 O VAL A 167 25.750 38.370 34.830 1.00 0.00 O -ATOM 669 N ARG A 168 24.850 38.690 36.810 1.00 0.00 N -ATOM 670 CA ARG A 168 26.090 38.630 37.570 1.00 0.00 C -ATOM 671 C ARG A 168 26.880 37.360 37.250 1.00 0.00 C -ATOM 672 O ARG A 168 28.090 37.360 37.460 1.00 0.00 O -ATOM 673 N VAL A 169 26.290 36.260 36.780 1.00 0.00 N -ATOM 674 CA VAL A 169 27.080 35.110 36.390 1.00 0.00 C -ATOM 675 C VAL A 169 27.580 35.240 34.960 1.00 0.00 C -ATOM 676 O VAL A 169 28.720 34.970 34.600 1.00 0.00 O -ATOM 677 N CYS A 170 26.680 35.800 34.140 1.00 0.00 N -ATOM 678 CA CYS A 170 27.110 36.150 32.800 1.00 0.00 C -ATOM 679 C CYS A 170 28.240 37.170 32.750 1.00 0.00 C -ATOM 680 O CYS A 170 29.190 37.020 31.990 1.00 0.00 O -ATOM 681 N GLU A 171 28.300 38.070 33.720 1.00 0.00 N -ATOM 682 CA GLU A 171 29.470 38.900 33.910 1.00 0.00 C -ATOM 683 C GLU A 171 30.750 38.120 34.160 1.00 0.00 C -ATOM 684 O GLU A 171 31.760 38.300 33.490 1.00 0.00 O -ATOM 685 N LYS A 172 30.700 37.150 35.060 1.00 0.00 N -ATOM 686 CA LYS A 172 31.900 36.390 35.380 1.00 0.00 C -ATOM 687 C LYS A 172 32.420 35.550 34.220 1.00 0.00 C -ATOM 688 O LYS A 172 33.610 35.330 34.120 1.00 0.00 O -ATOM 689 N MET A 173 31.520 35.000 33.400 1.00 0.00 N -ATOM 690 CA MET A 173 31.690 34.270 32.150 1.00 0.00 C -ATOM 691 C MET A 173 32.340 35.140 31.080 1.00 0.00 C -ATOM 692 O MET A 173 33.150 34.650 30.290 1.00 0.00 O -ATOM 693 N ALA A 174 32.270 36.470 31.090 1.00 0.00 N -ATOM 694 CA ALA A 174 32.770 37.370 30.080 1.00 0.00 C -ATOM 695 C ALA A 174 34.080 38.040 30.440 1.00 0.00 C -ATOM 696 O ALA A 174 34.970 38.060 29.600 1.00 0.00 O -ATOM 697 N LEU A 175 34.250 38.610 31.640 1.00 0.00 N -ATOM 698 CA LEU A 175 35.280 39.570 31.990 1.00 0.00 C -ATOM 699 C LEU A 175 36.400 39.110 32.910 1.00 0.00 C -ATOM 700 O LEU A 175 37.410 39.790 33.060 1.00 0.00 O -ATOM 701 N TYR A 176 36.230 37.940 33.540 1.00 0.00 N -ATOM 702 CA TYR A 176 37.110 37.500 34.590 1.00 0.00 C -ATOM 703 C TYR A 176 38.560 37.280 34.170 1.00 0.00 C -ATOM 704 O TYR A 176 39.460 37.880 34.730 1.00 0.00 O -ATOM 705 N ASP A 177 38.910 36.500 33.130 1.00 0.00 N -ATOM 706 CA ASP A 177 40.280 36.350 32.700 1.00 0.00 C -ATOM 707 C ASP A 177 40.860 37.640 32.120 1.00 0.00 C -ATOM 708 O ASP A 177 42.080 37.820 32.120 1.00 0.00 O -ATOM 709 N ILE A 178 40.050 38.630 31.730 1.00 0.00 N -ATOM 710 CA ILE A 178 40.480 39.930 31.260 1.00 0.00 C -ATOM 711 C ILE A 178 40.930 40.790 32.420 1.00 0.00 C -ATOM 712 O ILE A 178 42.030 41.340 32.410 1.00 0.00 O -ATOM 713 N THR A 179 40.220 40.780 33.550 1.00 0.00 N -ATOM 714 CA THR A 179 40.630 41.530 34.720 1.00 0.00 C -ATOM 715 C THR A 179 41.940 41.090 35.350 1.00 0.00 C -ATOM 716 O THR A 179 42.530 41.890 36.070 1.00 0.00 O -ATOM 717 N GLN A 180 42.310 39.840 35.070 1.00 0.00 N -ATOM 718 CA GLN A 180 43.480 39.090 35.470 1.00 0.00 C -ATOM 719 C GLN A 180 44.610 39.050 34.440 1.00 0.00 C -ATOM 720 O GLN A 180 45.630 38.410 34.680 1.00 0.00 O -ATOM 721 N LYS A 181 44.400 39.550 33.220 1.00 0.00 N -ATOM 722 CA LYS A 181 45.530 39.690 32.330 1.00 0.00 C -ATOM 723 C LYS A 181 45.740 41.060 31.700 1.00 0.00 C -ATOM 724 O LYS A 181 46.790 41.350 31.140 1.00 0.00 O -ATOM 725 N LEU A 182 44.750 41.950 31.780 1.00 0.00 N -ATOM 726 CA LEU A 182 44.720 43.220 31.090 1.00 0.00 C -ATOM 727 C LEU A 182 45.210 44.400 31.920 1.00 0.00 C -ATOM 728 O LEU A 182 45.880 45.260 31.350 1.00 0.00 O -ATOM 729 N PRO A 183 44.790 44.600 33.170 1.00 0.00 N -ATOM 730 CA PRO A 183 45.180 45.760 33.960 1.00 0.00 C -ATOM 731 C PRO A 183 46.650 45.830 34.370 1.00 0.00 C -ATOM 732 O PRO A 183 47.210 46.880 34.080 1.00 0.00 O -ATOM 733 N GLN A 184 47.250 44.740 34.860 1.00 0.00 N -ATOM 734 CA GLN A 184 48.690 44.770 35.090 1.00 0.00 C -ATOM 735 C GLN A 184 49.540 44.770 33.830 1.00 0.00 C -ATOM 736 O GLN A 184 50.720 45.130 33.910 1.00 0.00 O -ATOM 737 N ALA A 185 48.970 44.680 32.630 1.00 0.00 N -ATOM 738 CA ALA A 185 49.710 44.990 31.420 1.00 0.00 C -ATOM 739 C ALA A 185 49.590 46.440 30.970 1.00 0.00 C -ATOM 740 O ALA A 185 50.620 47.080 30.780 1.00 0.00 O -ATOM 741 N VAL A 186 48.370 46.950 30.860 1.00 0.00 N -ATOM 742 CA VAL A 186 48.160 48.230 30.180 1.00 0.00 C -ATOM 743 C VAL A 186 48.620 49.380 31.070 1.00 0.00 C -ATOM 744 O VAL A 186 49.140 50.400 30.600 1.00 0.00 O -ATOM 745 N MET A 187 48.530 49.230 32.380 1.00 0.00 N -ATOM 746 CA MET A 187 49.060 50.160 33.350 1.00 0.00 C -ATOM 747 C MET A 187 50.470 49.900 33.840 1.00 0.00 C -ATOM 748 O MET A 187 51.020 50.690 34.610 1.00 0.00 O -ATOM 749 N GLY A 188 51.070 48.780 33.410 1.00 0.00 N -ATOM 750 CA GLY A 188 52.230 48.220 34.050 1.00 0.00 C -ATOM 751 C GLY A 188 52.240 48.200 35.570 1.00 0.00 C -ATOM 752 O GLY A 188 51.350 47.700 36.260 1.00 0.00 O -ATOM 753 N ALA A 189 53.310 48.780 36.130 1.00 0.00 N -ATOM 754 CA ALA A 189 53.560 48.750 37.560 1.00 0.00 C -ATOM 755 C ALA A 189 52.580 49.590 38.360 1.00 0.00 C -ATOM 756 O ALA A 189 52.340 49.430 39.550 1.00 0.00 O -ATOM 757 N SER A 190 51.830 50.470 37.700 1.00 0.00 N -ATOM 758 CA SER A 190 50.940 51.450 38.310 1.00 0.00 C -ATOM 759 C SER A 190 49.700 50.870 38.970 1.00 0.00 C -ATOM 760 O SER A 190 49.070 51.490 39.820 1.00 0.00 O -ATOM 761 N TYR A 191 49.310 49.690 38.460 1.00 0.00 N -ATOM 762 CA TYR A 191 48.090 49.050 38.920 1.00 0.00 C -ATOM 763 C TYR A 191 48.120 48.610 40.380 1.00 0.00 C -ATOM 764 O TYR A 191 48.980 47.780 40.630 1.00 0.00 O -ATOM 765 N GLY A 192 47.390 49.320 41.230 1.00 0.00 N -ATOM 766 CA GLY A 192 47.500 49.160 42.670 1.00 0.00 C -ATOM 767 C GLY A 192 47.010 47.810 43.210 1.00 0.00 C -ATOM 768 O GLY A 192 47.380 47.480 44.330 1.00 0.00 O -ATOM 769 N PHE A 193 46.250 46.990 42.470 1.00 0.00 N -ATOM 770 CA PHE A 193 45.660 45.760 42.930 1.00 0.00 C -ATOM 771 C PHE A 193 46.470 44.500 42.680 1.00 0.00 C -ATOM 772 O PHE A 193 46.240 43.560 43.450 1.00 0.00 O -ATOM 773 N GLN A 194 47.470 44.480 41.790 1.00 0.00 N -ATOM 774 CA GLN A 194 48.440 43.410 41.700 1.00 0.00 C -ATOM 775 C GLN A 194 49.370 43.300 42.900 1.00 0.00 C -ATOM 776 O GLN A 194 50.240 42.430 42.920 1.00 0.00 O -ATOM 777 N TYR A 195 49.180 44.090 43.950 1.00 0.00 N -ATOM 778 CA TYR A 195 50.070 44.180 45.090 1.00 0.00 C -ATOM 779 C TYR A 195 49.400 43.730 46.390 1.00 0.00 C -ATOM 780 O TYR A 195 48.220 43.920 46.710 1.00 0.00 O -ATOM 781 N SER A 196 50.200 43.100 47.240 1.00 0.00 N -ATOM 782 CA SER A 196 49.900 43.010 48.650 1.00 0.00 C -ATOM 783 C SER A 196 49.820 44.350 49.380 1.00 0.00 C -ATOM 784 O SER A 196 50.360 45.330 48.870 1.00 0.00 O -ATOM 785 N PRO A 197 49.140 44.470 50.520 1.00 0.00 N -ATOM 786 CA PRO A 197 49.200 45.570 51.460 1.00 0.00 C -ATOM 787 C PRO A 197 50.580 45.930 52.000 1.00 0.00 C -ATOM 788 O PRO A 197 50.750 47.070 52.410 1.00 0.00 O -ATOM 789 N ALA A 198 51.640 45.140 51.830 1.00 0.00 N -ATOM 790 CA ALA A 198 53.020 45.540 52.020 1.00 0.00 C -ATOM 791 C ALA A 198 53.720 46.110 50.800 1.00 0.00 C -ATOM 792 O ALA A 198 54.350 47.160 50.880 1.00 0.00 O -ATOM 793 N GLN A 199 53.450 45.520 49.630 1.00 0.00 N -ATOM 794 CA GLN A 199 54.030 45.880 48.350 1.00 0.00 C -ATOM 795 C GLN A 199 53.460 47.240 47.960 1.00 0.00 C -ATOM 796 O GLN A 199 54.210 47.980 47.310 1.00 0.00 O -ATOM 797 N ARG A 200 52.240 47.630 48.320 1.00 0.00 N -ATOM 798 CA ARG A 200 51.740 48.960 48.070 1.00 0.00 C -ATOM 799 C ARG A 200 52.560 50.080 48.720 1.00 0.00 C -ATOM 800 O ARG A 200 52.460 51.240 48.320 1.00 0.00 O -ATOM 801 N VAL A 201 53.310 49.710 49.750 1.00 0.00 N -ATOM 802 CA VAL A 201 54.270 50.620 50.340 1.00 0.00 C -ATOM 803 C VAL A 201 55.670 50.550 49.740 1.00 0.00 C -ATOM 804 O VAL A 201 56.260 51.610 49.530 1.00 0.00 O -ATOM 805 N GLU A 202 56.210 49.360 49.490 1.00 0.00 N -ATOM 806 CA GLU A 202 57.510 49.110 48.900 1.00 0.00 C -ATOM 807 C GLU A 202 57.680 49.780 47.540 1.00 0.00 C -ATOM 808 O GLU A 202 58.770 50.300 47.290 1.00 0.00 O -ATOM 809 N TYR A 203 56.630 49.850 46.710 1.00 0.00 N -ATOM 810 CA TYR A 203 56.530 50.490 45.420 1.00 0.00 C -ATOM 811 C TYR A 203 56.570 52.010 45.570 1.00 0.00 C -ATOM 812 O TYR A 203 57.350 52.690 44.900 1.00 0.00 O -ATOM 813 N LEU A 204 55.750 52.560 46.460 1.00 0.00 N -ATOM 814 CA LEU A 204 55.690 53.960 46.820 1.00 0.00 C -ATOM 815 C LEU A 204 57.010 54.480 47.370 1.00 0.00 C -ATOM 816 O LEU A 204 57.500 55.520 46.960 1.00 0.00 O -ATOM 817 N LEU A 205 57.620 53.710 48.280 1.00 0.00 N -ATOM 818 CA LEU A 205 58.960 53.900 48.820 1.00 0.00 C -ATOM 819 C LEU A 205 59.980 54.000 47.710 1.00 0.00 C -ATOM 820 O LEU A 205 60.880 54.820 47.860 1.00 0.00 O -ATOM 821 N LYS A 206 59.870 53.120 46.710 1.00 0.00 N -ATOM 822 CA LYS A 206 60.840 53.050 45.640 1.00 0.00 C -ATOM 823 C LYS A 206 60.620 54.160 44.620 1.00 0.00 C -ATOM 824 O LYS A 206 61.510 54.850 44.130 1.00 0.00 O -ATOM 825 N ALA A 207 59.350 54.430 44.310 1.00 0.00 N -ATOM 826 CA ALA A 207 58.900 55.600 43.570 1.00 0.00 C -ATOM 827 C ALA A 207 59.280 56.910 44.230 1.00 0.00 C -ATOM 828 O ALA A 207 59.430 57.970 43.620 1.00 0.00 O -ATOM 829 N TRP A 208 59.460 56.900 45.550 1.00 0.00 N -ATOM 830 CA TRP A 208 60.010 58.050 46.220 1.00 0.00 C -ATOM 831 C TRP A 208 61.530 58.050 46.280 1.00 0.00 C -ATOM 832 O TRP A 208 62.160 59.110 46.220 1.00 0.00 O -ATOM 833 N ALA A 209 62.180 56.900 46.460 1.00 0.00 N -ATOM 834 CA ALA A 209 63.600 56.660 46.350 1.00 0.00 C -ATOM 835 C ALA A 209 64.320 57.090 45.080 1.00 0.00 C -ATOM 836 O ALA A 209 65.510 57.400 45.180 1.00 0.00 O -ATOM 837 N GLU A 210 63.620 57.070 43.940 1.00 0.00 N -ATOM 838 CA GLU A 210 64.240 57.330 42.660 1.00 0.00 C -ATOM 839 C GLU A 210 64.370 58.800 42.290 1.00 0.00 C -ATOM 840 O GLU A 210 65.140 59.200 41.420 1.00 0.00 O -ATOM 841 N LYS A 211 63.590 59.700 42.910 1.00 0.00 N -ATOM 842 CA LYS A 211 63.430 61.060 42.450 1.00 0.00 C -ATOM 843 C LYS A 211 64.510 61.910 43.110 1.00 0.00 C -ATOM 844 O LYS A 211 64.900 61.610 44.230 1.00 0.00 O -ATOM 845 N LYS A 212 64.810 63.020 42.440 1.00 0.00 N -ATOM 846 CA LYS A 212 65.810 63.970 42.890 1.00 0.00 C -ATOM 847 C LYS A 212 65.200 64.910 43.920 1.00 0.00 C -ATOM 848 O LYS A 212 65.930 65.150 44.880 1.00 0.00 O -ATOM 849 N ASP A 213 63.960 65.370 43.740 1.00 0.00 N -ATOM 850 CA ASP A 213 63.220 66.180 44.690 1.00 0.00 C -ATOM 851 C ASP A 213 61.790 65.650 44.710 1.00 0.00 C -ATOM 852 O ASP A 213 60.980 66.110 43.890 1.00 0.00 O -ATOM 853 N PRO A 214 61.370 64.600 45.410 1.00 0.00 N -ATOM 854 CA PRO A 214 60.060 64.010 45.190 1.00 0.00 C -ATOM 855 C PRO A 214 58.950 64.880 45.750 1.00 0.00 C -ATOM 856 O PRO A 214 59.080 65.370 46.860 1.00 0.00 O -ATOM 857 N MET A 215 57.780 64.890 45.090 1.00 0.00 N -ATOM 858 CA MET A 215 56.540 65.530 45.470 1.00 0.00 C -ATOM 859 C MET A 215 55.390 64.570 45.230 1.00 0.00 C -ATOM 860 O MET A 215 55.300 63.860 44.220 1.00 0.00 O -ATOM 861 N GLY A 216 54.470 64.460 46.180 1.00 0.00 N -ATOM 862 CA GLY A 216 53.410 63.460 46.180 1.00 0.00 C -ATOM 863 C GLY A 216 52.050 64.110 46.380 1.00 0.00 C -ATOM 864 O GLY A 216 51.810 64.950 47.250 1.00 0.00 O -ATOM 865 N PHE A 217 51.130 63.630 45.540 1.00 0.00 N -ATOM 866 CA PHE A 217 49.730 64.010 45.570 1.00 0.00 C -ATOM 867 C PHE A 217 48.800 62.840 45.360 1.00 0.00 C -ATOM 868 O PHE A 217 49.130 61.840 44.710 1.00 0.00 O -ATOM 869 N SER A 218 47.650 62.990 46.030 1.00 0.00 N -ATOM 870 CA SER A 218 46.500 62.150 45.770 1.00 0.00 C -ATOM 871 C SER A 218 45.320 62.910 45.170 1.00 0.00 C -ATOM 872 O SER A 218 45.240 64.130 45.240 1.00 0.00 O -ATOM 873 N TYR A 219 44.460 62.170 44.470 1.00 0.00 N -ATOM 874 CA TYR A 219 43.360 62.720 43.700 1.00 0.00 C -ATOM 875 C TYR A 219 42.050 62.030 44.070 1.00 0.00 C -ATOM 876 O TYR A 219 41.920 60.810 44.060 1.00 0.00 O -ATOM 877 N ASP A 220 41.030 62.860 44.300 1.00 0.00 N -ATOM 878 CA ASP A 220 39.670 62.570 44.690 1.00 0.00 C -ATOM 879 C ASP A 220 38.590 63.110 43.780 1.00 0.00 C -ATOM 880 O ASP A 220 38.410 64.330 43.840 1.00 0.00 O -ATOM 881 N THR A 221 37.910 62.280 42.960 1.00 0.00 N -ATOM 882 CA THR A 221 36.850 62.760 42.100 1.00 0.00 C -ATOM 883 C THR A 221 35.530 62.900 42.840 1.00 0.00 C -ATOM 884 O THR A 221 35.250 62.090 43.730 1.00 0.00 O -ATOM 885 N ARG A 222 34.660 63.870 42.520 1.00 0.00 N -ATOM 886 CA ARG A 222 33.270 63.980 42.920 1.00 0.00 C -ATOM 887 C ARG A 222 32.500 62.820 42.300 1.00 0.00 C -ATOM 888 O ARG A 222 32.060 62.890 41.150 1.00 0.00 O -ATOM 889 N CYS A 223 32.540 61.710 43.050 1.00 0.00 N -ATOM 890 CA CYS A 223 32.160 60.400 42.570 1.00 0.00 C -ATOM 891 C CYS A 223 32.490 60.020 41.140 1.00 0.00 C -ATOM 892 O CYS A 223 31.760 60.260 40.180 1.00 0.00 O -ATOM 893 N PHE A 224 33.550 59.220 40.910 1.00 0.00 N -ATOM 894 CA PHE A 224 34.000 58.770 39.610 1.00 0.00 C -ATOM 895 C PHE A 224 32.990 57.860 38.920 1.00 0.00 C -ATOM 896 O PHE A 224 32.790 58.050 37.720 1.00 0.00 O -ATOM 897 N ASP A 225 32.320 56.990 39.670 1.00 0.00 N -ATOM 898 CA ASP A 225 31.260 56.200 39.080 1.00 0.00 C -ATOM 899 C ASP A 225 30.110 57.010 38.500 1.00 0.00 C -ATOM 900 O ASP A 225 29.470 56.540 37.560 1.00 0.00 O -ATOM 901 N SER A 226 29.880 58.240 38.960 1.00 0.00 N -ATOM 902 CA SER A 226 28.940 59.210 38.470 1.00 0.00 C -ATOM 903 C SER A 226 29.480 60.250 37.500 1.00 0.00 C -ATOM 904 O SER A 226 28.750 60.740 36.650 1.00 0.00 O -ATOM 905 N THR A 227 30.770 60.590 37.540 1.00 0.00 N -ATOM 906 CA THR A 227 31.320 61.500 36.550 1.00 0.00 C -ATOM 907 C THR A 227 31.780 60.890 35.240 1.00 0.00 C -ATOM 908 O THR A 227 32.130 61.610 34.310 1.00 0.00 O -ATOM 909 N VAL A 228 32.010 59.570 35.240 1.00 0.00 N -ATOM 910 CA VAL A 228 32.430 58.780 34.090 1.00 0.00 C -ATOM 911 C VAL A 228 31.340 58.860 33.040 1.00 0.00 C -ATOM 912 O VAL A 228 30.190 58.520 33.310 1.00 0.00 O -ATOM 913 N THR A 229 31.570 59.330 31.820 1.00 0.00 N -ATOM 914 CA THR A 229 30.570 59.430 30.770 1.00 0.00 C -ATOM 915 C THR A 229 30.100 58.110 30.170 1.00 0.00 C -ATOM 916 O THR A 229 30.710 57.050 30.300 1.00 0.00 O -ATOM 917 N GLU A 230 29.030 58.150 29.370 1.00 0.00 N -ATOM 918 CA GLU A 230 28.600 57.120 28.450 1.00 0.00 C -ATOM 919 C GLU A 230 29.730 56.780 27.490 1.00 0.00 C -ATOM 920 O GLU A 230 30.100 55.620 27.320 1.00 0.00 O -ATOM 921 N ARG A 231 30.440 57.780 26.970 1.00 0.00 N -ATOM 922 CA ARG A 231 31.620 57.580 26.140 1.00 0.00 C -ATOM 923 C ARG A 231 32.860 56.990 26.780 1.00 0.00 C -ATOM 924 O ARG A 231 33.550 56.230 26.090 1.00 0.00 O -ATOM 925 N ASP A 232 33.010 57.150 28.090 1.00 0.00 N -ATOM 926 CA ASP A 232 34.180 56.630 28.780 1.00 0.00 C -ATOM 927 C ASP A 232 34.060 55.120 28.930 1.00 0.00 C -ATOM 928 O ASP A 232 35.030 54.400 28.630 1.00 0.00 O -ATOM 929 N ILE A 233 32.870 54.670 29.330 1.00 0.00 N -ATOM 930 CA ILE A 233 32.370 53.310 29.330 1.00 0.00 C -ATOM 931 C ILE A 233 32.500 52.640 27.970 1.00 0.00 C -ATOM 932 O ILE A 233 32.840 51.470 27.840 1.00 0.00 O -ATOM 933 N ARG A 234 32.210 53.370 26.880 1.00 0.00 N -ATOM 934 CA ARG A 234 32.280 52.750 25.570 1.00 0.00 C -ATOM 935 C ARG A 234 33.720 52.750 25.070 1.00 0.00 C -ATOM 936 O ARG A 234 34.030 51.990 24.150 1.00 0.00 O -ATOM 937 N THR A 235 34.590 53.660 25.490 1.00 0.00 N -ATOM 938 CA THR A 235 36.030 53.530 25.390 1.00 0.00 C -ATOM 939 C THR A 235 36.620 52.330 26.120 1.00 0.00 C -ATOM 940 O THR A 235 37.610 51.730 25.740 1.00 0.00 O -ATOM 941 N GLU A 236 36.010 51.960 27.250 1.00 0.00 N -ATOM 942 CA GLU A 236 36.520 50.770 27.910 1.00 0.00 C -ATOM 943 C GLU A 236 36.160 49.520 27.120 1.00 0.00 C -ATOM 944 O GLU A 236 36.880 48.520 27.100 1.00 0.00 O -ATOM 945 N GLU A 237 35.030 49.380 26.420 1.00 0.00 N -ATOM 946 CA GLU A 237 34.850 48.350 25.420 1.00 0.00 C -ATOM 947 C GLU A 237 35.930 48.410 24.360 1.00 0.00 C -ATOM 948 O GLU A 237 36.590 47.390 24.250 1.00 0.00 O -ATOM 949 N SER A 238 36.320 49.600 23.890 1.00 0.00 N -ATOM 950 CA SER A 238 37.460 49.650 23.010 1.00 0.00 C -ATOM 951 C SER A 238 38.770 49.110 23.580 1.00 0.00 C -ATOM 952 O SER A 238 39.510 48.530 22.780 1.00 0.00 O -ATOM 953 N ILE A 239 39.100 49.330 24.850 1.00 0.00 N -ATOM 954 CA ILE A 239 40.400 48.950 25.370 1.00 0.00 C -ATOM 955 C ILE A 239 40.400 47.440 25.510 1.00 0.00 C -ATOM 956 O ILE A 239 41.450 46.810 25.290 1.00 0.00 O -ATOM 957 N TYR A 240 39.300 46.790 25.890 1.00 0.00 N -ATOM 958 CA TYR A 240 39.150 45.380 26.220 1.00 0.00 C -ATOM 959 C TYR A 240 38.970 44.590 24.930 1.00 0.00 C -ATOM 960 O TYR A 240 39.260 43.400 24.890 1.00 0.00 O -ATOM 961 N GLN A 241 38.520 45.230 23.850 1.00 0.00 N -ATOM 962 CA GLN A 241 38.300 44.570 22.580 1.00 0.00 C -ATOM 963 C GLN A 241 39.590 44.490 21.770 1.00 0.00 C -ATOM 964 O GLN A 241 39.610 43.680 20.860 1.00 0.00 O -ATOM 965 N ALA A 242 40.630 45.270 22.090 1.00 0.00 N -ATOM 966 CA ALA A 242 41.950 45.180 21.500 1.00 0.00 C -ATOM 967 C ALA A 242 42.820 44.050 22.050 1.00 0.00 C -ATOM 968 O ALA A 242 43.930 43.830 21.590 1.00 0.00 O -ATOM 969 N CYS A 243 42.250 43.400 23.060 1.00 0.00 N -ATOM 970 CA CYS A 243 42.800 42.130 23.510 1.00 0.00 C -ATOM 971 C CYS A 243 42.490 41.090 22.440 1.00 0.00 C -ATOM 972 O CYS A 243 41.470 41.240 21.780 1.00 0.00 O -ATOM 973 N SER A 244 43.300 40.030 22.380 1.00 0.00 N -ATOM 974 CA SER A 244 42.770 38.870 21.710 1.00 0.00 C -ATOM 975 C SER A 244 41.740 38.200 22.620 1.00 0.00 C -ATOM 976 O SER A 244 41.970 38.060 23.820 1.00 0.00 O -ATOM 977 N LEU A 245 40.560 37.870 22.100 1.00 0.00 N -ATOM 978 CA LEU A 245 39.450 37.220 22.770 1.00 0.00 C -ATOM 979 C LEU A 245 38.780 36.170 21.880 1.00 0.00 C -ATOM 980 O LEU A 245 38.760 36.280 20.660 1.00 0.00 O -ATOM 981 N PRO A 246 38.040 35.240 22.490 1.00 0.00 N -ATOM 982 CA PRO A 246 37.170 34.360 21.750 1.00 0.00 C -ATOM 983 C PRO A 246 36.010 35.240 21.270 1.00 0.00 C -ATOM 984 O PRO A 246 35.650 36.160 21.980 1.00 0.00 O -ATOM 985 N GLU A 247 35.340 34.840 20.190 1.00 0.00 N -ATOM 986 CA GLU A 247 34.300 35.630 19.560 1.00 0.00 C -ATOM 987 C GLU A 247 32.960 35.830 20.250 1.00 0.00 C -ATOM 988 O GLU A 247 32.290 36.850 20.130 1.00 0.00 O -ATOM 989 N GLU A 248 32.610 34.970 21.220 1.00 0.00 N -ATOM 990 CA GLU A 248 31.520 35.080 22.160 1.00 0.00 C -ATOM 991 C GLU A 248 31.780 36.080 23.280 1.00 0.00 C -ATOM 992 O GLU A 248 30.900 36.880 23.570 1.00 0.00 O -ATOM 993 N ALA A 249 33.040 36.250 23.680 1.00 0.00 N -ATOM 994 CA ALA A 249 33.430 37.330 24.570 1.00 0.00 C -ATOM 995 C ALA A 249 33.540 38.670 23.870 1.00 0.00 C -ATOM 996 O ALA A 249 33.050 39.680 24.380 1.00 0.00 O -ATOM 997 N ARG A 250 33.950 38.720 22.600 1.00 0.00 N -ATOM 998 CA ARG A 250 33.770 39.870 21.740 1.00 0.00 C -ATOM 999 C ARG A 250 32.380 40.490 21.610 1.00 0.00 C -ATOM 1000 O ARG A 250 32.320 41.710 21.700 1.00 0.00 O -ATOM 1001 N THR A 251 31.380 39.610 21.510 1.00 0.00 N -ATOM 1002 CA THR A 251 29.990 40.020 21.560 1.00 0.00 C -ATOM 1003 C THR A 251 29.730 40.520 22.970 1.00 0.00 C -ATOM 1004 O THR A 251 29.440 41.710 23.120 1.00 0.00 O -ATOM 1005 N ALA A 252 29.850 39.690 24.020 1.00 0.00 N -ATOM 1006 CA ALA A 252 29.530 39.970 25.400 1.00 0.00 C -ATOM 1007 C ALA A 252 30.040 41.330 25.860 1.00 0.00 C -ATOM 1008 O ALA A 252 29.230 42.050 26.430 1.00 0.00 O -ATOM 1009 N ILE A 253 31.320 41.670 25.670 1.00 0.00 N -ATOM 1010 CA ILE A 253 31.840 42.970 26.060 1.00 0.00 C -ATOM 1011 C ILE A 253 31.270 44.220 25.390 1.00 0.00 C -ATOM 1012 O ILE A 253 31.450 45.330 25.870 1.00 0.00 O -ATOM 1013 N HIS A 254 30.610 43.990 24.250 1.00 0.00 N -ATOM 1014 CA HIS A 254 29.790 45.010 23.620 1.00 0.00 C -ATOM 1015 C HIS A 254 28.410 44.950 24.260 1.00 0.00 C -ATOM 1016 O HIS A 254 28.060 45.950 24.870 1.00 0.00 O -ATOM 1017 N SER A 255 27.610 43.900 24.060 1.00 0.00 N -ATOM 1018 CA SER A 255 26.340 43.770 24.740 1.00 0.00 C -ATOM 1019 C SER A 255 26.220 44.210 26.200 1.00 0.00 C -ATOM 1020 O SER A 255 25.280 44.920 26.520 1.00 0.00 O -ATOM 1021 N LEU A 256 27.170 43.980 27.110 1.00 0.00 N -ATOM 1022 CA LEU A 256 27.140 44.410 28.490 1.00 0.00 C -ATOM 1023 C LEU A 256 27.450 45.900 28.550 1.00 0.00 C -ATOM 1024 O LEU A 256 26.860 46.590 29.380 1.00 0.00 O -ATOM 1025 N THR A 257 28.370 46.490 27.760 1.00 0.00 N -ATOM 1026 CA THR A 257 28.500 47.920 27.620 1.00 0.00 C -ATOM 1027 C THR A 257 27.250 48.740 27.340 1.00 0.00 C -ATOM 1028 O THR A 257 26.890 49.610 28.130 1.00 0.00 O -ATOM 1029 N GLU A 258 26.530 48.240 26.330 1.00 0.00 N -ATOM 1030 CA GLU A 258 25.380 48.930 25.810 1.00 0.00 C -ATOM 1031 C GLU A 258 24.160 48.640 26.670 1.00 0.00 C -ATOM 1032 O GLU A 258 23.490 49.590 27.070 1.00 0.00 O -ATOM 1033 N ARG A 259 23.950 47.390 27.090 1.00 0.00 N -ATOM 1034 CA ARG A 259 22.720 46.950 27.720 1.00 0.00 C -ATOM 1035 C ARG A 259 22.680 47.230 29.210 1.00 0.00 C -ATOM 1036 O ARG A 259 21.600 47.210 29.800 1.00 0.00 O -ATOM 1037 N LEU A 260 23.890 47.280 29.770 1.00 0.00 N -ATOM 1038 CA LEU A 260 24.050 47.340 31.210 1.00 0.00 C -ATOM 1039 C LEU A 260 24.880 48.550 31.580 1.00 0.00 C -ATOM 1040 O LEU A 260 24.510 49.220 32.550 1.00 0.00 O -ATOM 1041 N TYR A 261 26.050 48.830 30.990 1.00 0.00 N -ATOM 1042 CA TYR A 261 27.010 49.630 31.720 1.00 0.00 C -ATOM 1043 C TYR A 261 26.950 51.150 31.590 1.00 0.00 C -ATOM 1044 O TYR A 261 27.190 51.860 32.570 1.00 0.00 O -ATOM 1045 N VAL A 262 26.540 51.650 30.420 1.00 0.00 N -ATOM 1046 CA VAL A 262 26.210 53.050 30.200 1.00 0.00 C -ATOM 1047 C VAL A 262 24.940 53.420 30.960 1.00 0.00 C -ATOM 1048 O VAL A 262 24.870 54.500 31.530 1.00 0.00 O -ATOM 1049 N GLY A 263 23.940 52.540 31.010 1.00 0.00 N -ATOM 1050 CA GLY A 263 22.710 52.890 31.690 1.00 0.00 C -ATOM 1051 C GLY A 263 21.520 51.980 31.490 1.00 0.00 C -ATOM 1052 O GLY A 263 21.690 50.950 30.850 1.00 0.00 O -ATOM 1053 N GLY A 264 20.350 52.330 32.060 1.00 0.00 N -ATOM 1054 CA GLY A 264 19.290 51.380 32.260 1.00 0.00 C -ATOM 1055 C GLY A 264 18.270 51.830 33.310 1.00 0.00 C -ATOM 1056 O GLY A 264 18.570 52.690 34.130 1.00 0.00 O -ATOM 1057 N PRO A 265 17.130 51.160 33.340 1.00 0.00 N -ATOM 1058 CA PRO A 265 16.050 51.460 34.260 1.00 0.00 C -ATOM 1059 C PRO A 265 16.430 50.860 35.600 1.00 0.00 C -ATOM 1060 O PRO A 265 16.830 49.700 35.740 1.00 0.00 O -ATOM 1061 N MET A 266 16.300 51.690 36.650 1.00 0.00 N -ATOM 1062 CA MET A 266 16.690 51.380 38.010 1.00 0.00 C -ATOM 1063 C MET A 266 15.410 51.350 38.820 1.00 0.00 C -ATOM 1064 O MET A 266 14.570 52.240 38.760 1.00 0.00 O -ATOM 1065 N PHE A 267 15.260 50.270 39.600 1.00 0.00 N -ATOM 1066 CA PHE A 267 14.060 49.960 40.350 1.00 0.00 C -ATOM 1067 C PHE A 267 14.330 49.500 41.780 1.00 0.00 C -ATOM 1068 O PHE A 267 15.360 48.890 42.050 1.00 0.00 O -ATOM 1069 N ASN A 268 13.430 49.720 42.750 1.00 0.00 N -ATOM 1070 CA ASN A 268 13.600 49.330 44.130 1.00 0.00 C -ATOM 1071 C ASN A 268 13.430 47.830 44.220 1.00 0.00 C -ATOM 1072 O ASN A 268 13.100 47.120 43.270 1.00 0.00 O -ATOM 1073 N SER A 269 13.580 47.320 45.450 1.00 0.00 N -ATOM 1074 CA SER A 269 13.450 45.910 45.760 1.00 0.00 C -ATOM 1075 C SER A 269 12.090 45.240 45.620 1.00 0.00 C -ATOM 1076 O SER A 269 11.940 44.030 45.790 1.00 0.00 O -ATOM 1077 N LYS A 270 11.080 46.030 45.240 1.00 0.00 N -ATOM 1078 CA LYS A 270 9.670 45.670 45.120 1.00 0.00 C -ATOM 1079 C LYS A 270 9.180 45.670 43.690 1.00 0.00 C -ATOM 1080 O LYS A 270 7.980 45.730 43.400 1.00 0.00 O -ATOM 1081 N GLY A 271 10.130 45.890 42.770 1.00 0.00 N -ATOM 1082 CA GLY A 271 9.900 46.060 41.360 1.00 0.00 C -ATOM 1083 C GLY A 271 9.250 47.320 40.790 1.00 0.00 C -ATOM 1084 O GLY A 271 8.980 47.340 39.590 1.00 0.00 O -ATOM 1085 N GLN A 272 9.090 48.290 41.690 1.00 0.00 N -ATOM 1086 CA GLN A 272 8.670 49.630 41.360 1.00 0.00 C -ATOM 1087 C GLN A 272 9.850 50.420 40.780 1.00 0.00 C -ATOM 1088 O GLN A 272 11.000 50.270 41.200 1.00 0.00 O -ATOM 1089 N THR A 273 9.490 51.310 39.860 1.00 0.00 N -ATOM 1090 CA THR A 273 10.480 52.110 39.180 1.00 0.00 C -ATOM 1091 C THR A 273 10.960 53.200 40.140 1.00 0.00 C -ATOM 1092 O THR A 273 10.160 53.790 40.870 1.00 0.00 O -ATOM 1093 N CYS A 274 12.260 53.490 40.030 1.00 0.00 N -ATOM 1094 CA CYS A 274 12.910 54.610 40.690 1.00 0.00 C -ATOM 1095 C CYS A 274 13.320 55.680 39.700 1.00 0.00 C -ATOM 1096 O CYS A 274 13.210 56.870 40.010 1.00 0.00 O -ATOM 1097 N GLY A 275 13.760 55.320 38.480 1.00 0.00 N -ATOM 1098 CA GLY A 275 14.100 56.220 37.400 1.00 0.00 C -ATOM 1099 C GLY A 275 15.050 55.650 36.370 1.00 0.00 C -ATOM 1100 O GLY A 275 15.100 54.440 36.150 1.00 0.00 O -ATOM 1101 N TYR A 276 16.040 56.430 35.920 1.00 0.00 N -ATOM 1102 CA TYR A 276 17.130 56.020 35.050 1.00 0.00 C -ATOM 1103 C TYR A 276 18.540 56.290 35.530 1.00 0.00 C -ATOM 1104 O TYR A 276 18.900 57.360 36.010 1.00 0.00 O -ATOM 1105 N ARG A 277 19.490 55.420 35.210 1.00 0.00 N -ATOM 1106 CA ARG A 277 20.920 55.590 35.380 1.00 0.00 C -ATOM 1107 C ARG A 277 21.530 55.910 34.030 1.00 0.00 C -ATOM 1108 O ARG A 277 21.330 55.120 33.110 1.00 0.00 O -ATOM 1109 N ARG A 278 22.440 56.870 33.940 1.00 0.00 N -ATOM 1110 CA ARG A 278 23.250 57.050 32.750 1.00 0.00 C -ATOM 1111 C ARG A 278 24.720 57.200 33.090 1.00 0.00 C -ATOM 1112 O ARG A 278 25.420 58.150 32.750 1.00 0.00 O -ATOM 1113 N CYS A 279 25.240 56.300 33.930 1.00 0.00 N -ATOM 1114 CA CYS A 279 26.620 56.260 34.370 1.00 0.00 C -ATOM 1115 C CYS A 279 26.940 54.920 35.010 1.00 0.00 C -ATOM 1116 O CYS A 279 26.090 54.040 34.900 1.00 0.00 O -ATOM 1117 N ARG A 280 28.120 54.740 35.610 1.00 0.00 N -ATOM 1118 CA ARG A 280 28.570 53.430 36.060 1.00 0.00 C -ATOM 1119 C ARG A 280 27.900 52.930 37.330 1.00 0.00 C -ATOM 1120 O ARG A 280 27.790 53.670 38.310 1.00 0.00 O -ATOM 1121 N ALA A 281 27.390 51.700 37.240 1.00 0.00 N -ATOM 1122 CA ALA A 281 26.960 50.920 38.390 1.00 0.00 C -ATOM 1123 C ALA A 281 28.130 50.450 39.240 1.00 0.00 C -ATOM 1124 O ALA A 281 29.310 50.380 38.890 1.00 0.00 O -ATOM 1125 N SER A 282 27.680 50.110 40.450 1.00 0.00 N -ATOM 1126 CA SER A 282 28.460 49.660 41.600 1.00 0.00 C -ATOM 1127 C SER A 282 28.360 48.190 41.970 1.00 0.00 C -ATOM 1128 O SER A 282 29.160 47.770 42.810 1.00 0.00 O -ATOM 1129 N GLY A 283 27.380 47.440 41.470 1.00 0.00 N -ATOM 1130 CA GLY A 283 27.290 46.010 41.670 1.00 0.00 C -ATOM 1131 C GLY A 283 27.640 45.180 40.450 1.00 0.00 C -ATOM 1132 O GLY A 283 26.830 44.300 40.160 1.00 0.00 O -ATOM 1133 N VAL A 284 28.730 45.470 39.750 1.00 0.00 N -ATOM 1134 CA VAL A 284 29.080 44.880 38.460 1.00 0.00 C -ATOM 1135 C VAL A 284 30.580 44.640 38.320 1.00 0.00 C -ATOM 1136 O VAL A 284 31.410 45.390 38.800 1.00 0.00 O -ATOM 1137 N LEU A 285 31.010 43.610 37.610 1.00 0.00 N -ATOM 1138 CA LEU A 285 32.350 43.120 37.310 1.00 0.00 C -ATOM 1139 C LEU A 285 33.330 44.170 36.800 1.00 0.00 C -ATOM 1140 O LEU A 285 34.540 44.020 36.840 1.00 0.00 O -ATOM 1141 N THR A 286 32.770 45.280 36.310 1.00 0.00 N -ATOM 1142 CA THR A 286 33.420 46.420 35.660 1.00 0.00 C -ATOM 1143 C THR A 286 33.440 47.680 36.500 1.00 0.00 C -ATOM 1144 O THR A 286 33.980 48.670 35.980 1.00 0.00 O -ATOM 1145 N THR A 287 32.940 47.760 37.720 1.00 0.00 N -ATOM 1146 CA THR A 287 33.010 48.940 38.560 1.00 0.00 C -ATOM 1147 C THR A 287 34.470 49.290 38.810 1.00 0.00 C -ATOM 1148 O THR A 287 34.900 50.350 38.370 1.00 0.00 O -ATOM 1149 N SER A 288 35.200 48.490 39.600 1.00 0.00 N -ATOM 1150 CA SER A 288 36.550 48.800 40.000 1.00 0.00 C -ATOM 1151 C SER A 288 37.600 48.730 38.900 1.00 0.00 C -ATOM 1152 O SER A 288 38.420 49.640 38.830 1.00 0.00 O -ATOM 1153 N MET A 289 37.460 47.760 38.000 1.00 0.00 N -ATOM 1154 CA MET A 289 38.160 47.480 36.760 1.00 0.00 C -ATOM 1155 C MET A 289 38.130 48.800 36.000 1.00 0.00 C -ATOM 1156 O MET A 289 39.190 49.370 35.740 1.00 0.00 O -ATOM 1157 N GLY A 290 36.960 49.330 35.650 1.00 0.00 N -ATOM 1158 CA GLY A 290 36.670 50.480 34.830 1.00 0.00 C -ATOM 1159 C GLY A 290 37.070 51.800 35.460 1.00 0.00 C -ATOM 1160 O GLY A 290 37.690 52.640 34.810 1.00 0.00 O -ATOM 1161 N ASN A 291 36.930 51.960 36.780 1.00 0.00 N -ATOM 1162 CA ASN A 291 37.380 53.200 37.380 1.00 0.00 C -ATOM 1163 C ASN A 291 38.900 53.190 37.540 1.00 0.00 C -ATOM 1164 O ASN A 291 39.450 54.280 37.440 1.00 0.00 O -ATOM 1165 N THR A 292 39.580 52.050 37.650 1.00 0.00 N -ATOM 1166 CA THR A 292 41.020 52.010 37.570 1.00 0.00 C -ATOM 1167 C THR A 292 41.550 52.300 36.180 1.00 0.00 C -ATOM 1168 O THR A 292 42.430 53.140 36.020 1.00 0.00 O -ATOM 1169 N ILE A 293 40.970 51.660 35.150 1.00 0.00 N -ATOM 1170 CA ILE A 293 41.350 51.810 33.760 1.00 0.00 C -ATOM 1171 C ILE A 293 41.120 53.280 33.440 1.00 0.00 C -ATOM 1172 O ILE A 293 42.040 53.980 33.030 1.00 0.00 O -ATOM 1173 N THR A 294 39.910 53.790 33.690 1.00 0.00 N -ATOM 1174 CA THR A 294 39.610 55.100 33.150 1.00 0.00 C -ATOM 1175 C THR A 294 40.360 56.150 33.950 1.00 0.00 C -ATOM 1176 O THR A 294 40.670 57.200 33.390 1.00 0.00 O -ATOM 1177 N CYS A 295 40.720 55.910 35.210 1.00 0.00 N -ATOM 1178 CA CYS A 295 41.510 56.870 35.970 1.00 0.00 C -ATOM 1179 C CYS A 295 42.920 56.870 35.390 1.00 0.00 C -ATOM 1180 O CYS A 295 43.360 57.920 34.940 1.00 0.00 O -ATOM 1181 N TYR A 296 43.600 55.740 35.240 1.00 0.00 N -ATOM 1182 CA TYR A 296 44.850 55.670 34.500 1.00 0.00 C -ATOM 1183 C TYR A 296 44.820 56.380 33.150 1.00 0.00 C -ATOM 1184 O TYR A 296 45.680 57.200 32.830 1.00 0.00 O -ATOM 1185 N VAL A 297 43.820 56.150 32.300 1.00 0.00 N -ATOM 1186 CA VAL A 297 43.510 56.790 31.040 1.00 0.00 C -ATOM 1187 C VAL A 297 43.360 58.300 31.060 1.00 0.00 C -ATOM 1188 O VAL A 297 43.880 58.940 30.160 1.00 0.00 O -ATOM 1189 N LYS A 298 42.680 58.870 32.080 1.00 0.00 N -ATOM 1190 CA LYS A 298 42.530 60.310 32.170 1.00 0.00 C -ATOM 1191 C LYS A 298 43.620 61.030 32.920 1.00 0.00 C -ATOM 1192 O LYS A 298 44.090 62.100 32.510 1.00 0.00 O -ATOM 1193 N ALA A 299 44.230 60.300 33.860 1.00 0.00 N -ATOM 1194 CA ALA A 299 45.270 60.790 34.720 1.00 0.00 C -ATOM 1195 C ALA A 299 46.580 60.980 33.970 1.00 0.00 C -ATOM 1196 O ALA A 299 47.200 62.040 34.060 1.00 0.00 O -ATOM 1197 N LEU A 300 46.940 59.930 33.240 1.00 0.00 N -ATOM 1198 CA LEU A 300 48.170 59.990 32.480 1.00 0.00 C -ATOM 1199 C LEU A 300 48.120 60.950 31.310 1.00 0.00 C -ATOM 1200 O LEU A 300 49.050 61.680 30.980 1.00 0.00 O -ATOM 1201 N ALA A 301 46.960 61.090 30.670 1.00 0.00 N -ATOM 1202 CA ALA A 301 46.640 62.200 29.800 1.00 0.00 C -ATOM 1203 C ALA A 301 46.730 63.540 30.520 1.00 0.00 C -ATOM 1204 O ALA A 301 47.420 64.420 30.020 1.00 0.00 O -ATOM 1205 N ALA A 302 46.140 63.730 31.700 1.00 0.00 N -ATOM 1206 CA ALA A 302 46.210 65.020 32.370 1.00 0.00 C -ATOM 1207 C ALA A 302 47.640 65.400 32.740 1.00 0.00 C -ATOM 1208 O ALA A 302 48.000 66.570 32.730 1.00 0.00 O -ATOM 1209 N CYS A 303 48.460 64.390 33.040 1.00 0.00 N -ATOM 1210 CA CYS A 303 49.860 64.610 33.350 1.00 0.00 C -ATOM 1211 C CYS A 303 50.680 65.110 32.160 1.00 0.00 C -ATOM 1212 O CYS A 303 51.620 65.860 32.340 1.00 0.00 O -ATOM 1213 N LYS A 304 50.230 64.800 30.940 1.00 0.00 N -ATOM 1214 CA LYS A 304 50.760 65.240 29.670 1.00 0.00 C -ATOM 1215 C LYS A 304 50.210 66.610 29.290 1.00 0.00 C -ATOM 1216 O LYS A 304 50.850 67.380 28.560 1.00 0.00 O -ATOM 1217 N ALA A 305 48.980 66.890 29.720 1.00 0.00 N -ATOM 1218 CA ALA A 305 48.380 68.200 29.550 1.00 0.00 C -ATOM 1219 C ALA A 305 49.060 69.150 30.530 1.00 0.00 C -ATOM 1220 O ALA A 305 49.280 70.280 30.130 1.00 0.00 O -ATOM 1221 N ALA A 306 49.520 68.780 31.730 1.00 0.00 N -ATOM 1222 CA ALA A 306 50.260 69.670 32.600 1.00 0.00 C -ATOM 1223 C ALA A 306 51.750 69.820 32.330 1.00 0.00 C -ATOM 1224 O ALA A 306 52.390 70.850 32.510 1.00 0.00 O -ATOM 1225 N GLY A 307 52.350 68.700 31.890 1.00 0.00 N -ATOM 1226 CA GLY A 307 53.790 68.610 31.750 1.00 0.00 C -ATOM 1227 C GLY A 307 54.580 68.230 32.990 1.00 0.00 C -ATOM 1228 O GLY A 307 55.770 68.510 33.120 1.00 0.00 O -ATOM 1229 N ILE A 308 53.920 67.410 33.830 1.00 0.00 N -ATOM 1230 CA ILE A 308 54.520 66.780 34.990 1.00 0.00 C -ATOM 1231 C ILE A 308 55.730 65.930 34.630 1.00 0.00 C -ATOM 1232 O ILE A 308 55.600 64.970 33.870 1.00 0.00 O -ATOM 1233 N VAL A 309 56.860 66.160 35.290 1.00 0.00 N -ATOM 1234 CA VAL A 309 58.100 65.450 35.030 1.00 0.00 C -ATOM 1235 C VAL A 309 58.210 64.190 35.890 1.00 0.00 C -ATOM 1236 O VAL A 309 57.970 64.270 37.090 1.00 0.00 O -ATOM 1237 N ALA A 310 58.480 63.090 35.190 1.00 0.00 N -ATOM 1238 CA ALA A 310 58.800 61.750 35.660 1.00 0.00 C -ATOM 1239 C ALA A 310 57.860 61.300 36.770 1.00 0.00 C -ATOM 1240 O ALA A 310 58.320 60.780 37.790 1.00 0.00 O -ATOM 1241 N PRO A 311 56.550 61.220 36.580 1.00 0.00 N -ATOM 1242 CA PRO A 311 55.560 60.690 37.510 1.00 0.00 C -ATOM 1243 C PRO A 311 55.730 59.170 37.580 1.00 0.00 C -ATOM 1244 O PRO A 311 55.750 58.510 36.550 1.00 0.00 O -ATOM 1245 N THR A 312 55.700 58.650 38.800 1.00 0.00 N -ATOM 1246 CA THR A 312 55.390 57.280 39.170 1.00 0.00 C -ATOM 1247 C THR A 312 54.020 57.240 39.840 1.00 0.00 C -ATOM 1248 O THR A 312 53.720 57.940 40.800 1.00 0.00 O -ATOM 1249 N MET A 313 53.140 56.500 39.160 1.00 0.00 N -ATOM 1250 CA MET A 313 51.740 56.410 39.530 1.00 0.00 C -ATOM 1251 C MET A 313 51.290 55.210 40.350 1.00 0.00 C -ATOM 1252 O MET A 313 51.960 54.190 40.280 1.00 0.00 O -ATOM 1253 N LEU A 314 50.140 55.230 41.020 1.00 0.00 N -ATOM 1254 CA LEU A 314 49.590 54.140 41.810 1.00 0.00 C -ATOM 1255 C LEU A 314 48.080 54.300 41.800 1.00 0.00 C -ATOM 1256 O LEU A 314 47.580 55.310 42.290 1.00 0.00 O -ATOM 1257 N VAL A 315 47.380 53.420 41.080 1.00 0.00 N -ATOM 1258 CA VAL A 315 45.970 53.500 40.750 1.00 0.00 C -ATOM 1259 C VAL A 315 45.150 52.360 41.330 1.00 0.00 C -ATOM 1260 O VAL A 315 45.410 51.220 40.990 1.00 0.00 O -ATOM 1261 N CYS A 316 44.310 52.660 42.330 1.00 0.00 N -ATOM 1262 CA CYS A 316 43.670 51.780 43.280 1.00 0.00 C -ATOM 1263 C CYS A 316 42.150 51.890 43.200 1.00 0.00 C -ATOM 1264 O CYS A 316 41.500 52.220 44.190 1.00 0.00 O -ATOM 1265 N GLY A 317 41.530 51.540 42.070 1.00 0.00 N -ATOM 1266 CA GLY A 317 40.190 51.930 41.680 1.00 0.00 C -ATOM 1267 C GLY A 317 40.180 53.370 41.190 1.00 0.00 C -ATOM 1268 O GLY A 317 41.100 53.710 40.440 1.00 0.00 O -ATOM 1269 N ASP A 318 39.190 54.140 41.620 1.00 0.00 N -ATOM 1270 CA ASP A 318 39.200 55.550 41.280 1.00 0.00 C -ATOM 1271 C ASP A 318 40.290 56.370 41.940 1.00 0.00 C -ATOM 1272 O ASP A 318 40.680 57.390 41.380 1.00 0.00 O -ATOM 1273 N ASP A 319 40.840 56.010 43.110 1.00 0.00 N -ATOM 1274 CA ASP A 319 41.970 56.680 43.740 1.00 0.00 C -ATOM 1275 C ASP A 319 43.230 56.640 42.910 1.00 0.00 C -ATOM 1276 O ASP A 319 43.800 55.610 42.550 1.00 0.00 O -ATOM 1277 N LEU A 320 43.810 57.790 42.530 1.00 0.00 N -ATOM 1278 CA LEU A 320 45.160 57.930 42.000 1.00 0.00 C -ATOM 1279 C LEU A 320 46.070 58.530 43.050 1.00 0.00 C -ATOM 1280 O LEU A 320 45.660 59.460 43.740 1.00 0.00 O -ATOM 1281 N VAL A 321 47.340 58.130 43.080 1.00 0.00 N -ATOM 1282 CA VAL A 321 48.470 58.740 43.750 1.00 0.00 C -ATOM 1283 C VAL A 321 49.580 58.900 42.720 1.00 0.00 C -ATOM 1284 O VAL A 321 49.720 57.970 41.920 1.00 0.00 O -ATOM 1285 N VAL A 322 50.250 60.050 42.730 1.00 0.00 N -ATOM 1286 CA VAL A 322 51.380 60.280 41.850 1.00 0.00 C -ATOM 1287 C VAL A 322 52.520 60.820 42.690 1.00 0.00 C -ATOM 1288 O VAL A 322 52.300 61.660 43.570 1.00 0.00 O -ATOM 1289 N ILE A 323 53.710 60.260 42.470 1.00 0.00 N -ATOM 1290 CA ILE A 323 54.990 60.700 42.980 1.00 0.00 C -ATOM 1291 C ILE A 323 55.750 61.260 41.790 1.00 0.00 C -ATOM 1292 O ILE A 323 56.120 60.510 40.890 1.00 0.00 O -ATOM 1293 N SER A 324 56.160 62.530 41.820 1.00 0.00 N -ATOM 1294 CA SER A 324 56.850 63.130 40.710 1.00 0.00 C -ATOM 1295 C SER A 324 58.050 63.990 41.110 1.00 0.00 C -ATOM 1296 O SER A 324 58.420 63.990 42.280 1.00 0.00 O -ATOM 1297 N GLU A 325 58.700 64.660 40.170 1.00 0.00 N -ATOM 1298 CA GLU A 325 59.730 65.650 40.430 1.00 0.00 C -ATOM 1299 C GLU A 325 59.210 67.050 40.690 1.00 0.00 C -ATOM 1300 O GLU A 325 58.200 67.450 40.100 1.00 0.00 O -ATOM 1301 N SER A 326 59.890 67.840 41.530 1.00 0.00 N -ATOM 1302 CA SER A 326 59.490 69.180 41.880 1.00 0.00 C -ATOM 1303 C SER A 326 59.890 70.280 40.900 1.00 0.00 C -ATOM 1304 O SER A 326 60.940 70.210 40.260 1.00 0.00 O -ATOM 1305 N GLN A 327 59.100 71.360 40.870 1.00 0.00 N -ATOM 1306 CA GLN A 327 59.340 72.540 40.060 1.00 0.00 C -ATOM 1307 C GLN A 327 59.680 73.790 40.860 1.00 0.00 C -ATOM 1308 O GLN A 327 60.100 74.740 40.220 1.00 0.00 O -ATOM 1309 N GLY A 328 59.520 73.780 42.200 1.00 0.00 N -ATOM 1310 CA GLY A 328 59.520 75.020 42.950 1.00 0.00 C -ATOM 1311 C GLY A 328 58.130 75.440 43.410 1.00 0.00 C -ATOM 1312 O GLY A 328 57.160 75.020 42.780 1.00 0.00 O -ATOM 1313 N THR A 329 58.050 76.200 44.500 1.00 0.00 N -ATOM 1314 CA THR A 329 56.840 76.230 45.290 1.00 0.00 C -ATOM 1315 C THR A 329 55.630 76.720 44.510 1.00 0.00 C -ATOM 1316 O THR A 329 54.570 76.120 44.640 1.00 0.00 O -ATOM 1317 N GLU A 330 55.880 77.680 43.610 1.00 0.00 N -ATOM 1318 CA GLU A 330 54.820 78.320 42.850 1.00 0.00 C -ATOM 1319 C GLU A 330 54.380 77.480 41.660 1.00 0.00 C -ATOM 1320 O GLU A 330 53.230 77.550 41.260 1.00 0.00 O -ATOM 1321 N GLU A 331 55.260 76.680 41.060 1.00 0.00 N -ATOM 1322 CA GLU A 331 54.970 75.900 39.880 1.00 0.00 C -ATOM 1323 C GLU A 331 54.490 74.480 40.140 1.00 0.00 C -ATOM 1324 O GLU A 331 53.660 74.060 39.320 1.00 0.00 O -ATOM 1325 N ASP A 332 54.840 73.860 41.250 1.00 0.00 N -ATOM 1326 CA ASP A 332 54.150 72.690 41.770 1.00 0.00 C -ATOM 1327 C ASP A 332 52.640 72.870 41.970 1.00 0.00 C -ATOM 1328 O ASP A 332 51.850 72.110 41.420 1.00 0.00 O -ATOM 1329 N GLU A 333 52.190 73.980 42.570 1.00 0.00 N -ATOM 1330 CA GLU A 333 50.780 74.270 42.780 1.00 0.00 C -ATOM 1331 C GLU A 333 50.100 74.480 41.440 1.00 0.00 C -ATOM 1332 O GLU A 333 48.940 74.110 41.330 1.00 0.00 O -ATOM 1333 N ARG A 334 50.740 75.310 40.610 1.00 0.00 N -ATOM 1334 CA ARG A 334 50.170 75.570 39.300 1.00 0.00 C -ATOM 1335 C ARG A 334 50.020 74.340 38.420 1.00 0.00 C -ATOM 1336 O ARG A 334 49.090 74.210 37.630 1.00 0.00 O -ATOM 1337 N ASN A 335 50.970 73.410 38.500 1.00 0.00 N -ATOM 1338 CA ASN A 335 50.950 72.250 37.630 1.00 0.00 C -ATOM 1339 C ASN A 335 49.930 71.250 38.140 1.00 0.00 C -ATOM 1340 O ASN A 335 49.250 70.590 37.350 1.00 0.00 O -ATOM 1341 N LEU A 336 49.590 71.260 39.440 1.00 0.00 N -ATOM 1342 CA LEU A 336 48.520 70.470 40.010 1.00 0.00 C -ATOM 1343 C LEU A 336 47.140 71.020 39.670 1.00 0.00 C -ATOM 1344 O LEU A 336 46.240 70.230 39.360 1.00 0.00 O -ATOM 1345 N ARG A 337 47.050 72.340 39.570 1.00 0.00 N -ATOM 1346 CA ARG A 337 45.940 73.030 38.910 1.00 0.00 C -ATOM 1347 C ARG A 337 45.840 72.600 37.440 1.00 0.00 C -ATOM 1348 O ARG A 337 44.840 71.980 37.120 1.00 0.00 O -ATOM 1349 N ALA A 338 46.860 72.780 36.610 1.00 0.00 N -ATOM 1350 CA ALA A 338 46.850 72.270 35.250 1.00 0.00 C -ATOM 1351 C ALA A 338 46.360 70.840 35.050 1.00 0.00 C -ATOM 1352 O ALA A 338 45.590 70.560 34.150 1.00 0.00 O -ATOM 1353 N PHE A 339 46.820 69.860 35.840 1.00 0.00 N -ATOM 1354 CA PHE A 339 46.370 68.490 35.800 1.00 0.00 C -ATOM 1355 C PHE A 339 44.910 68.310 36.210 1.00 0.00 C -ATOM 1356 O PHE A 339 44.150 67.620 35.530 1.00 0.00 O -ATOM 1357 N THR A 340 44.500 68.980 37.280 1.00 0.00 N -ATOM 1358 CA THR A 340 43.110 69.150 37.660 1.00 0.00 C -ATOM 1359 C THR A 340 42.160 69.880 36.720 1.00 0.00 C -ATOM 1360 O THR A 340 41.030 69.420 36.620 1.00 0.00 O -ATOM 1361 N GLU A 341 42.670 70.830 35.930 1.00 0.00 N -ATOM 1362 CA GLU A 341 41.920 71.320 34.790 1.00 0.00 C -ATOM 1363 C GLU A 341 41.710 70.320 33.670 1.00 0.00 C -ATOM 1364 O GLU A 341 40.670 70.200 33.000 1.00 0.00 O -ATOM 1365 N ALA A 342 42.770 69.570 33.350 1.00 0.00 N -ATOM 1366 CA ALA A 342 42.620 68.520 32.380 1.00 0.00 C -ATOM 1367 C ALA A 342 41.730 67.410 32.910 1.00 0.00 C -ATOM 1368 O ALA A 342 40.740 67.080 32.250 1.00 0.00 O -ATOM 1369 N MET A 343 41.880 66.940 34.150 1.00 0.00 N -ATOM 1370 CA MET A 343 40.900 66.010 34.690 1.00 0.00 C -ATOM 1371 C MET A 343 39.470 66.530 34.750 1.00 0.00 C -ATOM 1372 O MET A 343 38.520 65.790 34.570 1.00 0.00 O -ATOM 1373 N THR A 344 39.280 67.830 35.040 1.00 0.00 N -ATOM 1374 CA THR A 344 38.050 68.560 34.820 1.00 0.00 C -ATOM 1375 C THR A 344 37.470 68.510 33.410 1.00 0.00 C -ATOM 1376 O THR A 344 36.330 68.080 33.300 1.00 0.00 O -ATOM 1377 N ARG A 345 38.170 68.920 32.340 1.00 0.00 N -ATOM 1378 CA ARG A 345 37.650 68.730 31.010 1.00 0.00 C -ATOM 1379 C ARG A 345 37.370 67.290 30.590 1.00 0.00 C -ATOM 1380 O ARG A 345 36.420 67.040 29.860 1.00 0.00 O -ATOM 1381 N TYR A 346 38.130 66.350 31.160 1.00 0.00 N -ATOM 1382 CA TYR A 346 38.060 64.920 30.920 1.00 0.00 C -ATOM 1383 C TYR A 346 36.970 64.270 31.760 1.00 0.00 C -ATOM 1384 O TYR A 346 36.810 63.060 31.590 1.00 0.00 O -ATOM 1385 N SER A 347 36.220 65.010 32.570 1.00 0.00 N -ATOM 1386 CA SER A 347 35.230 64.440 33.460 1.00 0.00 C -ATOM 1387 C SER A 347 35.780 63.490 34.510 1.00 0.00 C -ATOM 1388 O SER A 347 35.340 62.360 34.680 1.00 0.00 O -ATOM 1389 N ALA A 348 36.830 63.920 35.230 1.00 0.00 N -ATOM 1390 CA ALA A 348 37.000 63.500 36.610 1.00 0.00 C -ATOM 1391 C ALA A 348 37.040 64.710 37.530 1.00 0.00 C -ATOM 1392 O ALA A 348 38.100 64.830 38.160 1.00 0.00 O -ATOM 1393 N PRO A 349 36.040 65.570 37.740 1.00 0.00 N -ATOM 1394 CA PRO A 349 36.260 66.800 38.450 1.00 0.00 C -ATOM 1395 C PRO A 349 36.520 66.660 39.940 1.00 0.00 C -ATOM 1396 O PRO A 349 36.060 65.730 40.600 1.00 0.00 O -ATOM 1397 N PRO A 350 37.330 67.540 40.530 1.00 0.00 N -ATOM 1398 CA PRO A 350 37.750 67.390 41.920 1.00 0.00 C -ATOM 1399 C PRO A 350 36.630 67.470 42.940 1.00 0.00 C -ATOM 1400 O PRO A 350 35.730 68.290 42.790 1.00 0.00 O -ATOM 1401 N GLY A 351 36.650 66.560 43.920 1.00 0.00 N -ATOM 1402 CA GLY A 351 35.890 66.550 45.150 1.00 0.00 C -ATOM 1403 C GLY A 351 36.530 67.420 46.220 1.00 0.00 C -ATOM 1404 O GLY A 351 36.250 68.610 46.270 1.00 0.00 O -ATOM 1405 N ASP A 352 37.430 66.860 47.040 1.00 0.00 N -ATOM 1406 CA ASP A 352 38.260 67.690 47.880 1.00 0.00 C -ATOM 1407 C ASP A 352 39.540 68.130 47.160 1.00 0.00 C -ATOM 1408 O ASP A 352 40.080 67.360 46.390 1.00 0.00 O -ATOM 1409 N PRO A 353 39.980 69.370 47.340 1.00 0.00 N -ATOM 1410 CA PRO A 353 41.050 69.990 46.580 1.00 0.00 C -ATOM 1411 C PRO A 353 42.330 69.260 46.970 1.00 0.00 C -ATOM 1412 O PRO A 353 42.550 69.010 48.150 1.00 0.00 O -ATOM 1413 N PRO A 354 43.120 68.790 46.010 1.00 0.00 N -ATOM 1414 CA PRO A 354 44.400 68.130 46.180 1.00 0.00 C -ATOM 1415 C PRO A 354 45.540 69.090 46.520 1.00 0.00 C -ATOM 1416 O PRO A 354 45.450 70.310 46.400 1.00 0.00 O -ATOM 1417 N ARG A 355 46.630 68.560 47.090 1.00 0.00 N -ATOM 1418 CA ARG A 355 47.750 69.220 47.720 1.00 0.00 C -ATOM 1419 C ARG A 355 49.090 68.660 47.260 1.00 0.00 C -ATOM 1420 O ARG A 355 49.150 67.460 47.000 1.00 0.00 O -ATOM 1421 N PRO A 356 50.160 69.430 47.100 1.00 0.00 N -ATOM 1422 CA PRO A 356 51.500 68.900 47.260 1.00 0.00 C -ATOM 1423 C PRO A 356 51.720 68.270 48.640 1.00 0.00 C -ATOM 1424 O PRO A 356 50.990 68.640 49.540 1.00 0.00 O -ATOM 1425 N GLU A 357 52.670 67.330 48.730 1.00 0.00 N -ATOM 1426 CA GLU A 357 53.140 66.760 49.980 1.00 0.00 C -ATOM 1427 C GLU A 357 54.550 66.280 49.730 1.00 0.00 C -ATOM 1428 O GLU A 357 54.910 65.790 48.650 1.00 0.00 O -ATOM 1429 N TYR A 358 55.410 66.410 50.750 1.00 0.00 N -ATOM 1430 CA TYR A 358 56.850 66.300 50.750 1.00 0.00 C -ATOM 1431 C TYR A 358 57.320 65.350 51.830 1.00 0.00 C -ATOM 1432 O TYR A 358 58.510 65.170 52.030 1.00 0.00 O -ATOM 1433 N ASP A 359 56.380 64.570 52.380 1.00 0.00 N -ATOM 1434 CA ASP A 359 56.720 63.400 53.150 1.00 0.00 C -ATOM 1435 C ASP A 359 55.780 62.230 52.880 1.00 0.00 C -ATOM 1436 O ASP A 359 54.560 62.410 52.900 1.00 0.00 O -ATOM 1437 N LEU A 360 56.370 61.110 52.450 1.00 0.00 N -ATOM 1438 CA LEU A 360 55.730 59.880 52.080 1.00 0.00 C -ATOM 1439 C LEU A 360 54.650 59.380 53.030 1.00 0.00 C -ATOM 1440 O LEU A 360 53.590 58.960 52.560 1.00 0.00 O -ATOM 1441 N GLU A 361 54.800 59.570 54.340 1.00 0.00 N -ATOM 1442 CA GLU A 361 53.870 59.190 55.370 1.00 0.00 C -ATOM 1443 C GLU A 361 52.630 60.060 55.530 1.00 0.00 C -ATOM 1444 O GLU A 361 51.620 59.600 56.050 1.00 0.00 O -ATOM 1445 N LEU A 362 52.650 61.280 54.990 1.00 0.00 N -ATOM 1446 CA LEU A 362 51.600 62.280 55.140 1.00 0.00 C -ATOM 1447 C LEU A 362 50.550 62.180 54.060 1.00 0.00 C -ATOM 1448 O LEU A 362 49.420 62.650 54.270 1.00 0.00 O -ATOM 1449 N ILE A 363 50.850 61.500 52.950 1.00 0.00 N -ATOM 1450 CA ILE A 363 50.050 61.280 51.770 1.00 0.00 C -ATOM 1451 C ILE A 363 48.920 60.280 52.010 1.00 0.00 C -ATOM 1452 O ILE A 363 49.250 59.100 52.060 1.00 0.00 O -ATOM 1453 N THR A 364 47.650 60.690 52.020 1.00 0.00 N -ATOM 1454 CA THR A 364 46.500 59.830 52.180 1.00 0.00 C -ATOM 1455 C THR A 364 46.040 59.440 50.780 1.00 0.00 C -ATOM 1456 O THR A 364 45.850 60.280 49.900 1.00 0.00 O -ATOM 1457 N SER A 365 45.680 58.170 50.650 1.00 0.00 N -ATOM 1458 CA SER A 365 44.880 57.700 49.530 1.00 0.00 C -ATOM 1459 C SER A 365 44.290 56.360 49.910 1.00 0.00 C -ATOM 1460 O SER A 365 44.900 55.730 50.760 1.00 0.00 O -ATOM 1461 N CYS A 366 43.120 55.970 49.390 1.00 0.00 N -ATOM 1462 CA CYS A 366 42.230 54.930 49.880 1.00 0.00 C -ATOM 1463 C CYS A 366 42.010 55.020 51.380 1.00 0.00 C -ATOM 1464 O CYS A 366 41.970 54.060 52.140 1.00 0.00 O -ATOM 1465 N SER A 367 41.940 56.250 51.910 1.00 0.00 N -ATOM 1466 CA SER A 367 41.750 56.610 53.300 1.00 0.00 C -ATOM 1467 C SER A 367 42.820 55.990 54.190 1.00 0.00 C -ATOM 1468 O SER A 367 42.610 55.740 55.380 1.00 0.00 O -ATOM 1469 N SER A 368 44.050 55.840 53.690 1.00 0.00 N -ATOM 1470 CA SER A 368 45.130 55.130 54.350 1.00 0.00 C -ATOM 1471 C SER A 368 46.450 55.740 53.900 1.00 0.00 C -ATOM 1472 O SER A 368 46.550 56.430 52.890 1.00 0.00 O -ATOM 1473 N ASN A 369 47.470 55.450 54.710 1.00 0.00 N -ATOM 1474 CA ASN A 369 48.750 56.110 54.580 1.00 0.00 C -ATOM 1475 C ASN A 369 49.940 55.220 54.920 1.00 0.00 C -ATOM 1476 O ASN A 369 49.700 54.240 55.610 1.00 0.00 O -ATOM 1477 N VAL A 370 51.170 55.460 54.460 1.00 0.00 N -ATOM 1478 CA VAL A 370 52.360 54.780 54.920 1.00 0.00 C -ATOM 1479 C VAL A 370 52.670 55.280 56.330 1.00 0.00 C -ATOM 1480 O VAL A 370 52.580 56.480 56.570 1.00 0.00 O -ATOM 1481 N SER A 371 53.150 54.380 57.180 1.00 0.00 N -ATOM 1482 CA SER A 371 53.710 54.700 58.480 1.00 0.00 C -ATOM 1483 C SER A 371 54.840 53.780 58.880 1.00 0.00 C -ATOM 1484 O SER A 371 54.920 52.660 58.390 1.00 0.00 O -ATOM 1485 N VAL A 372 55.770 54.260 59.720 1.00 0.00 N -ATOM 1486 CA VAL A 372 57.110 53.760 59.940 1.00 0.00 C -ATOM 1487 C VAL A 372 57.230 53.540 61.450 1.00 0.00 C -ATOM 1488 O VAL A 372 57.130 54.490 62.220 1.00 0.00 O -ATOM 1489 N ALA A 373 57.510 52.290 61.840 1.00 0.00 N -ATOM 1490 CA ALA A 373 57.930 51.920 63.170 1.00 0.00 C -ATOM 1491 C ALA A 373 59.400 51.520 63.150 1.00 0.00 C -ATOM 1492 O ALA A 373 59.950 51.410 62.050 1.00 0.00 O -ATOM 1493 N LEU A 374 60.020 51.290 64.300 1.00 0.00 N -ATOM 1494 CA LEU A 374 61.280 50.570 64.230 1.00 0.00 C -ATOM 1495 C LEU A 374 60.970 49.140 64.620 1.00 0.00 C -ATOM 1496 O LEU A 374 60.190 48.850 65.540 1.00 0.00 O -ATOM 1497 N GLY A 375 61.620 48.180 63.980 1.00 0.00 N -ATOM 1498 CA GLY A 375 61.480 46.750 64.190 1.00 0.00 C -ATOM 1499 C GLY A 375 62.810 46.170 64.630 1.00 0.00 C -ATOM 1500 O GLY A 375 63.720 46.960 64.880 1.00 0.00 O -ATOM 1501 N PRO A 376 62.890 44.840 64.760 1.00 0.00 N -ATOM 1502 CA PRO A 376 64.050 44.190 65.360 1.00 0.00 C -ATOM 1503 C PRO A 376 65.390 44.440 64.690 1.00 0.00 C -ATOM 1504 O PRO A 376 65.440 44.820 63.520 1.00 0.00 O -ATOM 1505 N ARG A 377 66.450 44.420 65.490 1.00 0.00 N -ATOM 1506 CA ARG A 377 67.730 45.020 65.150 1.00 0.00 C -ATOM 1507 C ARG A 377 67.640 46.480 64.740 1.00 0.00 C -ATOM 1508 O ARG A 377 68.360 46.930 63.840 1.00 0.00 O -ATOM 1509 N GLY A 378 66.750 47.270 65.350 1.00 0.00 N -ATOM 1510 CA GLY A 378 66.380 48.600 64.930 1.00 0.00 C -ATOM 1511 C GLY A 378 66.070 48.810 63.460 1.00 0.00 C -ATOM 1512 O GLY A 378 66.260 49.940 62.990 1.00 0.00 O -ATOM 1513 N ARG A 379 65.570 47.860 62.670 1.00 0.00 N -ATOM 1514 CA ARG A 379 65.390 48.030 61.250 1.00 0.00 C -ATOM 1515 C ARG A 379 64.200 48.950 60.990 1.00 0.00 C -ATOM 1516 O ARG A 379 63.120 48.640 61.510 1.00 0.00 O -ATOM 1517 N ARG A 380 64.310 49.960 60.120 1.00 0.00 N -ATOM 1518 CA ARG A 380 63.220 50.870 59.800 1.00 0.00 C -ATOM 1519 C ARG A 380 62.250 50.100 58.920 1.00 0.00 C -ATOM 1520 O ARG A 380 62.720 49.420 58.020 1.00 0.00 O -ATOM 1521 N ARG A 381 60.980 50.030 59.320 1.00 0.00 N -ATOM 1522 CA ARG A 381 59.960 49.200 58.680 1.00 0.00 C -ATOM 1523 C ARG A 381 58.820 50.080 58.200 1.00 0.00 C -ATOM 1524 O ARG A 381 58.600 51.150 58.750 1.00 0.00 O -ATOM 1525 N TYR A 382 58.170 49.740 57.080 1.00 0.00 N -ATOM 1526 CA TYR A 382 57.290 50.550 56.250 1.00 0.00 C -ATOM 1527 C TYR A 382 56.020 49.780 55.880 1.00 0.00 C -ATOM 1528 O TYR A 382 56.040 48.870 55.060 1.00 0.00 O -ATOM 1529 N TYR A 383 54.930 50.090 56.570 1.00 0.00 N -ATOM 1530 CA TYR A 383 53.630 49.480 56.440 1.00 0.00 C -ATOM 1531 C TYR A 383 52.440 50.430 56.370 1.00 0.00 C -ATOM 1532 O TYR A 383 52.620 51.630 56.590 1.00 0.00 O -ATOM 1533 N LEU A 384 51.220 49.920 56.160 1.00 0.00 N -ATOM 1534 CA LEU A 384 50.060 50.780 56.050 1.00 0.00 C -ATOM 1535 C LEU A 384 49.230 50.840 57.330 1.00 0.00 C -ATOM 1536 O LEU A 384 49.050 49.890 58.090 1.00 0.00 O -ATOM 1537 N THR A 385 48.560 51.980 57.470 1.00 0.00 N -ATOM 1538 CA THR A 385 47.700 52.350 58.580 1.00 0.00 C -ATOM 1539 C THR A 385 46.510 53.170 58.100 1.00 0.00 C -ATOM 1540 O THR A 385 46.510 53.670 56.970 1.00 0.00 O -ATOM 1541 N ARG A 386 45.600 53.440 59.040 1.00 0.00 N -ATOM 1542 CA ARG A 386 44.470 54.340 58.840 1.00 0.00 C -ATOM 1543 C ARG A 386 43.890 54.700 60.210 1.00 0.00 C -ATOM 1544 O ARG A 386 44.470 54.260 61.190 1.00 0.00 O -ATOM 1545 N ASP A 387 42.830 55.500 60.290 1.00 0.00 N -ATOM 1546 CA ASP A 387 42.020 55.610 61.490 1.00 0.00 C -ATOM 1547 C ASP A 387 41.540 54.290 62.110 1.00 0.00 C -ATOM 1548 O ASP A 387 40.900 53.540 61.380 1.00 0.00 O -ATOM 1549 N PRO A 388 41.630 54.120 63.420 1.00 0.00 N -ATOM 1550 CA PRO A 388 41.020 52.980 64.110 1.00 0.00 C -ATOM 1551 C PRO A 388 39.530 53.120 64.420 1.00 0.00 C -ATOM 1552 O PRO A 388 38.880 52.090 64.600 1.00 0.00 O -ATOM 1553 N THR A 389 38.970 54.320 64.460 1.00 0.00 N -ATOM 1554 CA THR A 389 37.670 54.650 65.020 1.00 0.00 C -ATOM 1555 C THR A 389 36.630 53.990 64.140 1.00 0.00 C -ATOM 1556 O THR A 389 35.820 53.270 64.720 1.00 0.00 O -ATOM 1557 N THR A 390 36.740 54.060 62.800 1.00 0.00 N -ATOM 1558 CA THR A 390 35.710 53.370 62.060 1.00 0.00 C -ATOM 1559 C THR A 390 35.810 51.860 62.240 1.00 0.00 C -ATOM 1560 O THR A 390 34.850 51.270 62.710 1.00 0.00 O -ATOM 1561 N PRO A 391 36.910 51.210 61.820 1.00 0.00 N -ATOM 1562 CA PRO A 391 36.940 49.760 61.870 1.00 0.00 C -ATOM 1563 C PRO A 391 36.780 49.170 63.260 1.00 0.00 C -ATOM 1564 O PRO A 391 36.220 48.090 63.430 1.00 0.00 O -ATOM 1565 N LEU A 392 37.350 49.730 64.320 1.00 0.00 N -ATOM 1566 CA LEU A 392 37.110 49.300 65.680 1.00 0.00 C -ATOM 1567 C LEU A 392 35.630 49.270 65.990 1.00 0.00 C -ATOM 1568 O LEU A 392 35.080 48.290 66.490 1.00 0.00 O -ATOM 1569 N ALA A 393 34.830 50.250 65.560 1.00 0.00 N -ATOM 1570 CA ALA A 393 33.400 50.440 65.740 1.00 0.00 C -ATOM 1571 C ALA A 393 32.600 49.510 64.860 1.00 0.00 C -ATOM 1572 O ALA A 393 31.570 48.980 65.260 1.00 0.00 O -ATOM 1573 N ARG A 394 33.250 49.030 63.780 1.00 0.00 N -ATOM 1574 CA ARG A 394 32.840 47.910 62.970 1.00 0.00 C -ATOM 1575 C ARG A 394 32.890 46.580 63.720 1.00 0.00 C -ATOM 1576 O ARG A 394 31.900 45.890 63.910 1.00 0.00 O -ATOM 1577 N ALA A 395 34.110 46.290 64.160 1.00 0.00 N -ATOM 1578 CA ALA A 395 34.350 45.100 64.950 1.00 0.00 C -ATOM 1579 C ALA A 395 33.420 44.970 66.140 1.00 0.00 C -ATOM 1580 O ALA A 395 33.150 43.890 66.650 1.00 0.00 O -ATOM 1581 N ALA A 396 32.980 46.100 66.700 1.00 0.00 N -ATOM 1582 CA ALA A 396 32.190 46.240 67.910 1.00 0.00 C -ATOM 1583 C ALA A 396 30.730 45.900 67.630 1.00 0.00 C -ATOM 1584 O ALA A 396 30.080 45.420 68.550 1.00 0.00 O -ATOM 1585 N TRP A 397 30.270 46.110 66.400 1.00 0.00 N -ATOM 1586 CA TRP A 397 28.990 45.690 65.870 1.00 0.00 C -ATOM 1587 C TRP A 397 29.060 44.230 65.420 1.00 0.00 C -ATOM 1588 O TRP A 397 28.050 43.560 65.570 1.00 0.00 O -ATOM 1589 N GLU A 398 30.230 43.780 64.960 1.00 0.00 N -ATOM 1590 CA GLU A 398 30.470 42.420 64.510 1.00 0.00 C -ATOM 1591 C GLU A 398 30.530 41.430 65.660 1.00 0.00 C -ATOM 1592 O GLU A 398 30.510 40.210 65.470 1.00 0.00 O -ATOM 1593 N THR A 399 30.510 41.890 66.920 1.00 0.00 N -ATOM 1594 CA THR A 399 30.400 41.150 68.160 1.00 0.00 C -ATOM 1595 C THR A 399 28.970 40.760 68.460 1.00 0.00 C -ATOM 1596 O THR A 399 28.700 40.010 69.390 1.00 0.00 O -ATOM 1597 N VAL A 400 27.970 41.390 67.810 1.00 0.00 N -ATOM 1598 CA VAL A 400 26.590 41.210 68.190 1.00 0.00 C -ATOM 1599 C VAL A 400 25.620 40.920 67.040 1.00 0.00 C -ATOM 1600 O VAL A 400 24.460 40.560 67.180 1.00 0.00 O -ATOM 1601 N ARG A 401 26.130 40.970 65.810 1.00 0.00 N -ATOM 1602 CA ARG A 401 25.450 40.830 64.550 1.00 0.00 C -ATOM 1603 C ARG A 401 26.280 39.930 63.640 1.00 0.00 C -ATOM 1604 O ARG A 401 27.500 39.900 63.800 1.00 0.00 O -ATOM 1605 N HIS A 402 25.620 39.190 62.760 1.00 0.00 N -ATOM 1606 CA HIS A 402 26.210 38.270 61.800 1.00 0.00 C -ATOM 1607 C HIS A 402 26.620 38.950 60.500 1.00 0.00 C -ATOM 1608 O HIS A 402 25.970 39.900 60.090 1.00 0.00 O -ATOM 1609 N SER A 403 27.750 38.600 59.860 1.00 0.00 N -ATOM 1610 CA SER A 403 28.110 39.230 58.610 1.00 0.00 C -ATOM 1611 C SER A 403 28.620 38.120 57.680 1.00 0.00 C -ATOM 1612 O SER A 403 29.310 37.230 58.150 1.00 0.00 O -ATOM 1613 N PRO A 404 28.430 38.260 56.360 1.00 0.00 N -ATOM 1614 CA PRO A 404 28.890 37.280 55.390 1.00 0.00 C -ATOM 1615 C PRO A 404 30.360 37.480 55.040 1.00 0.00 C -ATOM 1616 O PRO A 404 30.980 36.630 54.420 1.00 0.00 O -ATOM 1617 N ILE A 405 30.920 38.640 55.420 1.00 0.00 N -ATOM 1618 CA ILE A 405 32.350 38.860 55.520 1.00 0.00 C -ATOM 1619 C ILE A 405 32.660 39.600 56.810 1.00 0.00 C -ATOM 1620 O ILE A 405 31.840 40.420 57.230 1.00 0.00 O -ATOM 1621 N ASN A 406 33.660 39.260 57.620 1.00 0.00 N -ATOM 1622 CA ASN A 406 34.170 40.010 58.750 1.00 0.00 C -ATOM 1623 C ASN A 406 35.020 41.180 58.270 1.00 0.00 C -ATOM 1624 O ASN A 406 35.880 41.000 57.420 1.00 0.00 O -ATOM 1625 N SER A 407 35.000 42.350 58.920 1.00 0.00 N -ATOM 1626 CA SER A 407 35.970 43.410 58.690 1.00 0.00 C -ATOM 1627 C SER A 407 37.280 43.440 59.460 1.00 0.00 C -ATOM 1628 O SER A 407 38.320 43.780 58.900 1.00 0.00 O -ATOM 1629 N TRP A 408 37.230 43.020 60.730 1.00 0.00 N -ATOM 1630 CA TRP A 408 38.420 42.860 61.530 1.00 0.00 C -ATOM 1631 C TRP A 408 39.590 42.100 60.910 1.00 0.00 C -ATOM 1632 O TRP A 408 40.710 42.600 60.980 1.00 0.00 O -ATOM 1633 N LEU A 409 39.250 41.040 60.170 1.00 0.00 N -ATOM 1634 CA LEU A 409 40.160 40.220 59.390 1.00 0.00 C -ATOM 1635 C LEU A 409 40.910 40.970 58.310 1.00 0.00 C -ATOM 1636 O LEU A 409 42.130 40.910 58.260 1.00 0.00 O -ATOM 1637 N GLY A 410 40.170 41.660 57.430 1.00 0.00 N -ATOM 1638 CA GLY A 410 40.750 42.510 56.420 1.00 0.00 C -ATOM 1639 C GLY A 410 41.570 43.670 56.960 1.00 0.00 C -ATOM 1640 O GLY A 410 42.680 43.970 56.510 1.00 0.00 O -ATOM 1641 N ASN A 411 41.170 44.250 58.090 1.00 0.00 N -ATOM 1642 CA ASN A 411 41.970 45.240 58.800 1.00 0.00 C -ATOM 1643 C ASN A 411 43.300 44.640 59.240 1.00 0.00 C -ATOM 1644 O ASN A 411 44.310 45.320 59.120 1.00 0.00 O -ATOM 1645 N ILE A 412 43.440 43.390 59.700 1.00 0.00 N -ATOM 1646 CA ILE A 412 44.750 42.790 59.930 1.00 0.00 C -ATOM 1647 C ILE A 412 45.530 42.670 58.640 1.00 0.00 C -ATOM 1648 O ILE A 412 46.660 43.150 58.580 1.00 0.00 O -ATOM 1649 N ILE A 413 44.950 42.070 57.590 1.00 0.00 N -ATOM 1650 CA ILE A 413 45.640 41.810 56.340 1.00 0.00 C -ATOM 1651 C ILE A 413 46.150 43.050 55.620 1.00 0.00 C -ATOM 1652 O ILE A 413 47.200 42.990 54.990 1.00 0.00 O -ATOM 1653 N GLN A 414 45.450 44.160 55.830 1.00 0.00 N -ATOM 1654 CA GLN A 414 45.840 45.460 55.310 1.00 0.00 C -ATOM 1655 C GLN A 414 46.860 46.160 56.190 1.00 0.00 C -ATOM 1656 O GLN A 414 47.810 46.750 55.680 1.00 0.00 O -ATOM 1657 N TYR A 415 46.710 46.020 57.510 1.00 0.00 N -ATOM 1658 CA TYR A 415 47.370 46.870 58.480 1.00 0.00 C -ATOM 1659 C TYR A 415 48.200 46.250 59.590 1.00 0.00 C -ATOM 1660 O TYR A 415 48.550 46.930 60.540 1.00 0.00 O -ATOM 1661 N ALA A 416 48.520 44.950 59.540 1.00 0.00 N -ATOM 1662 CA ALA A 416 48.980 44.230 60.720 1.00 0.00 C -ATOM 1663 C ALA A 416 50.110 44.800 61.570 1.00 0.00 C -ATOM 1664 O ALA A 416 50.000 44.540 62.760 1.00 0.00 O -ATOM 1665 N PRO A 417 51.120 45.550 61.130 1.00 0.00 N -ATOM 1666 CA PRO A 417 52.200 45.950 62.010 1.00 0.00 C -ATOM 1667 C PRO A 417 51.840 47.170 62.830 1.00 0.00 C -ATOM 1668 O PRO A 417 52.540 47.480 63.800 1.00 0.00 O -ATOM 1669 N THR A 418 50.700 47.810 62.540 1.00 0.00 N -ATOM 1670 CA THR A 418 50.300 48.990 63.290 1.00 0.00 C -ATOM 1671 C THR A 418 50.020 48.700 64.760 1.00 0.00 C -ATOM 1672 O THR A 418 49.310 47.770 65.130 1.00 0.00 O -ATOM 1673 N ILE A 419 50.320 49.590 65.720 1.00 0.00 N -ATOM 1674 CA ILE A 419 49.900 49.480 67.110 1.00 0.00 C -ATOM 1675 C ILE A 419 48.430 49.110 67.300 1.00 0.00 C -ATOM 1676 O ILE A 419 48.190 48.310 68.180 1.00 0.00 O -ATOM 1677 N TRP A 420 47.500 49.680 66.530 1.00 0.00 N -ATOM 1678 CA TRP A 420 46.080 49.590 66.790 1.00 0.00 C -ATOM 1679 C TRP A 420 45.460 48.260 66.380 1.00 0.00 C -ATOM 1680 O TRP A 420 44.460 47.800 66.920 1.00 0.00 O -ATOM 1681 N VAL A 421 46.140 47.580 65.460 1.00 0.00 N -ATOM 1682 CA VAL A 421 45.750 46.240 65.070 1.00 0.00 C -ATOM 1683 C VAL A 421 46.090 45.310 66.220 1.00 0.00 C -ATOM 1684 O VAL A 421 45.330 44.580 66.860 1.00 0.00 O -ATOM 1685 N ARG A 422 47.390 45.420 66.500 1.00 0.00 N -ATOM 1686 CA ARG A 422 48.150 44.570 67.400 1.00 0.00 C -ATOM 1687 C ARG A 422 47.750 44.560 68.870 1.00 0.00 C -ATOM 1688 O ARG A 422 47.870 43.600 69.620 1.00 0.00 O -ATOM 1689 N MET A 423 47.340 45.750 69.300 1.00 0.00 N -ATOM 1690 CA MET A 423 46.880 45.930 70.650 1.00 0.00 C -ATOM 1691 C MET A 423 45.370 45.820 70.860 1.00 0.00 C -ATOM 1692 O MET A 423 45.000 45.170 71.840 1.00 0.00 O -ATOM 1693 N VAL A 424 44.570 46.440 69.990 1.00 0.00 N -ATOM 1694 CA VAL A 424 43.140 46.490 70.170 1.00 0.00 C -ATOM 1695 C VAL A 424 42.470 45.380 69.360 1.00 0.00 C -ATOM 1696 O VAL A 424 41.910 44.460 69.940 1.00 0.00 O -ATOM 1697 N LEU A 425 42.580 45.600 68.040 1.00 0.00 N -ATOM 1698 CA LEU A 425 41.770 44.840 67.110 1.00 0.00 C -ATOM 1699 C LEU A 425 41.800 43.320 67.230 1.00 0.00 C -ATOM 1700 O LEU A 425 40.740 42.690 67.220 1.00 0.00 O -ATOM 1701 N MET A 426 43.030 42.820 67.330 1.00 0.00 N -ATOM 1702 CA MET A 426 43.340 41.410 67.450 1.00 0.00 C -ATOM 1703 C MET A 426 42.780 40.840 68.750 1.00 0.00 C -ATOM 1704 O MET A 426 41.910 39.980 68.780 1.00 0.00 O -ATOM 1705 N THR A 427 43.300 41.450 69.830 1.00 0.00 N -ATOM 1706 CA THR A 427 42.950 41.080 71.180 1.00 0.00 C -ATOM 1707 C THR A 427 41.460 41.090 71.490 1.00 0.00 C -ATOM 1708 O THR A 427 40.980 40.270 72.270 1.00 0.00 O -ATOM 1709 N HIS A 428 40.640 41.900 70.830 1.00 0.00 N -ATOM 1710 CA HIS A 428 39.200 41.970 71.020 1.00 0.00 C -ATOM 1711 C HIS A 428 38.620 40.690 70.430 1.00 0.00 C -ATOM 1712 O HIS A 428 38.130 39.900 71.220 1.00 0.00 O -ATOM 1713 N PHE A 429 38.800 40.380 69.150 1.00 0.00 N -ATOM 1714 CA PHE A 429 38.070 39.270 68.570 1.00 0.00 C -ATOM 1715 C PHE A 429 38.580 37.970 69.150 1.00 0.00 C -ATOM 1716 O PHE A 429 37.940 36.930 69.290 1.00 0.00 O -ATOM 1717 N PHE A 430 39.860 37.920 69.520 1.00 0.00 N -ATOM 1718 CA PHE A 430 40.550 36.760 70.040 1.00 0.00 C -ATOM 1719 C PHE A 430 40.120 36.350 71.430 1.00 0.00 C -ATOM 1720 O PHE A 430 40.130 35.160 71.730 1.00 0.00 O -ATOM 1721 N SER A 431 39.680 37.290 72.270 1.00 0.00 N -ATOM 1722 CA SER A 431 39.130 37.140 73.600 1.00 0.00 C -ATOM 1723 C SER A 431 37.670 36.740 73.530 1.00 0.00 C -ATOM 1724 O SER A 431 37.180 35.910 74.300 1.00 0.00 O -ATOM 1725 N ILE A 432 36.980 37.210 72.480 1.00 0.00 N -ATOM 1726 CA ILE A 432 35.630 36.830 72.140 1.00 0.00 C -ATOM 1727 C ILE A 432 35.580 35.400 71.640 1.00 0.00 C -ATOM 1728 O ILE A 432 34.660 34.670 72.050 1.00 0.00 O -ATOM 1729 N LEU A 433 36.530 34.970 70.820 1.00 0.00 N -ATOM 1730 CA LEU A 433 36.630 33.580 70.430 1.00 0.00 C -ATOM 1731 C LEU A 433 37.110 32.770 71.620 1.00 0.00 C -ATOM 1732 O LEU A 433 36.620 31.660 71.800 1.00 0.00 O -ATOM 1733 N MET A 434 37.910 33.280 72.570 1.00 0.00 N -ATOM 1734 CA MET A 434 38.350 32.520 73.710 1.00 0.00 C -ATOM 1735 C MET A 434 37.280 32.030 74.670 1.00 0.00 C -ATOM 1736 O MET A 434 37.180 30.860 75.010 1.00 0.00 O -ATOM 1737 N VAL A 435 36.320 32.910 75.000 1.00 0.00 N -ATOM 1738 CA VAL A 435 35.290 32.630 75.970 1.00 0.00 C -ATOM 1739 C VAL A 435 34.130 31.790 75.450 1.00 0.00 C -ATOM 1740 O VAL A 435 33.320 31.310 76.240 1.00 0.00 O -ATOM 1741 N GLN A 436 34.090 31.600 74.130 1.00 0.00 N -ATOM 1742 CA GLN A 436 33.180 30.670 73.500 1.00 0.00 C -ATOM 1743 C GLN A 436 33.880 29.400 73.050 1.00 0.00 C -ATOM 1744 O GLN A 436 33.170 28.480 72.630 1.00 0.00 O -ATOM 1745 N ASP A 437 35.210 29.380 73.160 1.00 0.00 N -ATOM 1746 CA ASP A 437 36.020 28.390 72.470 1.00 0.00 C -ATOM 1747 C ASP A 437 35.750 28.130 70.990 1.00 0.00 C -ATOM 1748 O ASP A 437 36.220 27.110 70.490 1.00 0.00 O -ATOM 1749 N THR A 438 35.050 29.040 70.320 1.00 0.00 N -ATOM 1750 CA THR A 438 34.770 29.020 68.900 1.00 0.00 C -ATOM 1751 C THR A 438 36.000 29.330 68.070 1.00 0.00 C -ATOM 1752 O THR A 438 35.810 29.810 66.950 1.00 0.00 O -ATOM 1753 N LEU A 439 37.230 29.210 68.580 1.00 0.00 N -ATOM 1754 CA LEU A 439 38.520 29.360 67.920 1.00 0.00 C -ATOM 1755 C LEU A 439 38.730 28.580 66.640 1.00 0.00 C -ATOM 1756 O LEU A 439 39.570 29.000 65.830 1.00 0.00 O -ATOM 1757 N ASP A 440 38.000 27.510 66.310 1.00 0.00 N -ATOM 1758 CA ASP A 440 38.300 26.610 65.220 1.00 0.00 C -ATOM 1759 C ASP A 440 37.620 26.870 63.880 1.00 0.00 C -ATOM 1760 O ASP A 440 37.830 26.220 62.870 1.00 0.00 O -ATOM 1761 N GLN A 441 36.750 27.880 63.850 1.00 0.00 N -ATOM 1762 CA GLN A 441 35.760 28.200 62.840 1.00 0.00 C -ATOM 1763 C GLN A 441 36.330 28.810 61.570 1.00 0.00 C -ATOM 1764 O GLN A 441 37.250 29.620 61.680 1.00 0.00 O -ATOM 1765 N ASN A 442 35.660 28.590 60.440 1.00 0.00 N -ATOM 1766 CA ASN A 442 35.900 29.310 59.200 1.00 0.00 C -ATOM 1767 C ASN A 442 35.100 30.590 59.080 1.00 0.00 C -ATOM 1768 O ASN A 442 33.900 30.540 59.310 1.00 0.00 O -ATOM 1769 N LEU A 443 35.780 31.660 58.660 1.00 0.00 N -ATOM 1770 CA LEU A 443 35.110 32.910 58.330 1.00 0.00 C -ATOM 1771 C LEU A 443 35.380 33.350 56.900 1.00 0.00 C -ATOM 1772 O LEU A 443 36.180 32.650 56.280 1.00 0.00 O -ATOM 1773 N ASN A 444 34.970 34.530 56.420 1.00 0.00 N -ATOM 1774 CA ASN A 444 35.200 35.070 55.090 1.00 0.00 C -ATOM 1775 C ASN A 444 35.750 36.480 55.100 1.00 0.00 C -ATOM 1776 O ASN A 444 35.510 37.230 56.040 1.00 0.00 O -ATOM 1777 N PHE A 445 36.660 36.850 54.200 1.00 0.00 N -ATOM 1778 CA PHE A 445 37.040 38.250 54.070 1.00 0.00 C -ATOM 1779 C PHE A 445 37.090 38.760 52.640 1.00 0.00 C -ATOM 1780 O PHE A 445 37.140 37.870 51.780 1.00 0.00 O -ATOM 1781 N GLU A 446 36.970 40.070 52.420 1.00 0.00 N -ATOM 1782 CA GLU A 446 37.120 40.660 51.100 1.00 0.00 C -ATOM 1783 C GLU A 446 38.370 41.520 51.040 1.00 0.00 C -ATOM 1784 O GLU A 446 38.660 42.300 51.950 1.00 0.00 O -ATOM 1785 N MET A 447 39.080 41.440 49.920 1.00 0.00 N -ATOM 1786 CA MET A 447 40.230 42.250 49.560 1.00 0.00 C -ATOM 1787 C MET A 447 40.080 42.510 48.070 1.00 0.00 C -ATOM 1788 O MET A 447 39.930 41.530 47.330 1.00 0.00 O -ATOM 1789 N TYR A 448 40.190 43.780 47.690 1.00 0.00 N -ATOM 1790 CA TYR A 448 40.000 44.340 46.360 1.00 0.00 C -ATOM 1791 C TYR A 448 38.750 43.910 45.620 1.00 0.00 C -ATOM 1792 O TYR A 448 38.690 43.810 44.390 1.00 0.00 O -ATOM 1793 N GLY A 449 37.640 43.640 46.300 1.00 0.00 N -ATOM 1794 CA GLY A 449 36.290 43.280 45.880 1.00 0.00 C -ATOM 1795 C GLY A 449 36.190 41.870 45.310 1.00 0.00 C -ATOM 1796 O GLY A 449 35.230 41.540 44.610 1.00 0.00 O -ATOM 1797 N SER A 450 37.100 40.990 45.720 1.00 0.00 N -ATOM 1798 CA SER A 450 36.900 39.550 45.700 1.00 0.00 C -ATOM 1799 C SER A 450 36.900 39.020 47.140 1.00 0.00 C -ATOM 1800 O SER A 450 37.700 39.490 47.950 1.00 0.00 O -ATOM 1801 N VAL A 451 36.170 37.940 47.420 1.00 0.00 N -ATOM 1802 CA VAL A 451 36.040 37.240 48.680 1.00 0.00 C -ATOM 1803 C VAL A 451 36.850 35.950 48.740 1.00 0.00 C -ATOM 1804 O VAL A 451 37.040 35.290 47.720 1.00 0.00 O -ATOM 1805 N TYR A 452 37.160 35.610 50.010 1.00 0.00 N -ATOM 1806 CA TYR A 452 38.010 34.510 50.400 1.00 0.00 C -ATOM 1807 C TYR A 452 37.570 33.850 51.710 1.00 0.00 C -ATOM 1808 O TYR A 452 36.640 34.250 52.390 1.00 0.00 O -ATOM 1809 N SER A 453 38.270 32.830 52.190 1.00 0.00 N -ATOM 1810 CA SER A 453 38.010 32.040 53.390 1.00 0.00 C -ATOM 1811 C SER A 453 39.250 31.810 54.240 1.00 0.00 C -ATOM 1812 O SER A 453 40.310 31.560 53.690 1.00 0.00 O -ATOM 1813 N VAL A 454 39.180 31.820 55.570 1.00 0.00 N -ATOM 1814 CA VAL A 454 40.260 31.600 56.510 1.00 0.00 C -ATOM 1815 C VAL A 454 39.810 31.110 57.880 1.00 0.00 C -ATOM 1816 O VAL A 454 38.670 31.330 58.290 1.00 0.00 O -ATOM 1817 N ASN A 455 40.770 30.710 58.700 1.00 0.00 N -ATOM 1818 CA ASN A 455 40.700 30.480 60.130 1.00 0.00 C -ATOM 1819 C ASN A 455 41.670 31.360 60.900 1.00 0.00 C -ATOM 1820 O ASN A 455 42.820 31.430 60.470 1.00 0.00 O -ATOM 1821 N PRO A 456 41.210 32.060 61.940 1.00 0.00 N -ATOM 1822 CA PRO A 456 42.060 32.920 62.740 1.00 0.00 C -ATOM 1823 C PRO A 456 43.400 32.360 63.200 1.00 0.00 C -ATOM 1824 O PRO A 456 44.360 33.140 63.240 1.00 0.00 O -ATOM 1825 N LEU A 457 43.590 31.050 63.360 1.00 0.00 N -ATOM 1826 CA LEU A 457 44.850 30.450 63.750 1.00 0.00 C -ATOM 1827 C LEU A 457 45.850 30.440 62.610 1.00 0.00 C -ATOM 1828 O LEU A 457 46.990 30.100 62.930 1.00 0.00 O -ATOM 1829 N ASP A 458 45.450 30.820 61.390 1.00 0.00 N -ATOM 1830 CA ASP A 458 46.350 31.010 60.270 1.00 0.00 C -ATOM 1831 C ASP A 458 46.840 32.440 60.110 1.00 0.00 C -ATOM 1832 O ASP A 458 47.720 32.720 59.290 1.00 0.00 O -ATOM 1833 N LEU A 459 46.310 33.460 60.800 1.00 0.00 N -ATOM 1834 CA LEU A 459 46.870 34.790 60.750 1.00 0.00 C -ATOM 1835 C LEU A 459 48.380 34.880 60.920 1.00 0.00 C -ATOM 1836 O LEU A 459 49.040 35.590 60.180 1.00 0.00 O -ATOM 1837 N PRO A 460 49.090 34.120 61.740 1.00 0.00 N -ATOM 1838 CA PRO A 460 50.530 34.160 61.920 1.00 0.00 C -ATOM 1839 C PRO A 460 51.270 33.840 60.620 1.00 0.00 C -ATOM 1840 O PRO A 460 52.220 34.520 60.230 1.00 0.00 O -ATOM 1841 N ALA A 461 50.740 32.990 59.740 1.00 0.00 N -ATOM 1842 CA ALA A 461 51.240 32.580 58.450 1.00 0.00 C -ATOM 1843 C ALA A 461 51.160 33.600 57.330 1.00 0.00 C -ATOM 1844 O ALA A 461 51.970 33.640 56.400 1.00 0.00 O -ATOM 1845 N ILE A 462 50.110 34.410 57.450 1.00 0.00 N -ATOM 1846 CA ILE A 462 49.780 35.430 56.480 1.00 0.00 C -ATOM 1847 C ILE A 462 50.630 36.660 56.810 1.00 0.00 C -ATOM 1848 O ILE A 462 51.050 37.450 55.960 1.00 0.00 O -ATOM 1849 N ILE A 463 50.900 36.830 58.100 1.00 0.00 N -ATOM 1850 CA ILE A 463 51.750 37.850 58.680 1.00 0.00 C -ATOM 1851 C ILE A 463 53.150 37.480 58.200 1.00 0.00 C -ATOM 1852 O ILE A 463 53.800 38.190 57.450 1.00 0.00 O -ATOM 1853 N GLU A 464 53.770 36.380 58.660 1.00 0.00 N -ATOM 1854 CA GLU A 464 55.120 36.010 58.290 1.00 0.00 C -ATOM 1855 C GLU A 464 55.430 35.960 56.810 1.00 0.00 C -ATOM 1856 O GLU A 464 56.470 36.500 56.440 1.00 0.00 O -ATOM 1857 N ARG A 465 54.540 35.350 56.030 1.00 0.00 N -ATOM 1858 CA ARG A 465 54.620 35.430 54.580 1.00 0.00 C -ATOM 1859 C ARG A 465 54.540 36.860 54.030 1.00 0.00 C -ATOM 1860 O ARG A 465 55.340 37.140 53.150 1.00 0.00 O -ATOM 1861 N LEU A 466 53.590 37.710 54.420 1.00 0.00 N -ATOM 1862 CA LEU A 466 53.310 38.920 53.670 1.00 0.00 C -ATOM 1863 C LEU A 466 53.600 40.240 54.340 1.00 0.00 C -ATOM 1864 O LEU A 466 53.410 41.250 53.660 1.00 0.00 O -ATOM 1865 N HIS A 467 53.950 40.260 55.640 1.00 0.00 N -ATOM 1866 CA HIS A 467 54.290 41.380 56.480 1.00 0.00 C -ATOM 1867 C HIS A 467 55.560 41.080 57.260 1.00 0.00 C -ATOM 1868 O HIS A 467 56.340 41.980 57.550 1.00 0.00 O -ATOM 1869 N GLY A 468 55.980 39.840 57.540 1.00 0.00 N -ATOM 1870 CA GLY A 468 57.340 39.430 57.870 1.00 0.00 C -ATOM 1871 C GLY A 468 57.560 39.230 59.360 1.00 0.00 C -ATOM 1872 O GLY A 468 56.720 39.580 60.190 1.00 0.00 O -ATOM 1873 N LEU A 469 58.680 38.650 59.780 1.00 0.00 N -ATOM 1874 CA LEU A 469 58.880 38.340 61.170 1.00 0.00 C -ATOM 1875 C LEU A 469 59.040 39.470 62.200 1.00 0.00 C -ATOM 1876 O LEU A 469 58.840 39.290 63.390 1.00 0.00 O -ATOM 1877 N ASP A 470 59.320 40.680 61.710 1.00 0.00 N -ATOM 1878 CA ASP A 470 59.290 41.950 62.410 1.00 0.00 C -ATOM 1879 C ASP A 470 57.890 42.390 62.800 1.00 0.00 C -ATOM 1880 O ASP A 470 57.710 43.090 63.790 1.00 0.00 O -ATOM 1881 N ALA A 471 56.850 42.070 62.020 1.00 0.00 N -ATOM 1882 CA ALA A 471 55.510 42.600 62.210 1.00 0.00 C -ATOM 1883 C ALA A 471 54.840 42.100 63.480 1.00 0.00 C -ATOM 1884 O ALA A 471 53.980 42.800 64.000 1.00 0.00 O -ATOM 1885 N PHE A 472 55.290 40.970 64.040 1.00 0.00 N -ATOM 1886 CA PHE A 472 54.870 40.530 65.360 1.00 0.00 C -ATOM 1887 C PHE A 472 55.320 41.490 66.460 1.00 0.00 C -ATOM 1888 O PHE A 472 54.810 41.450 67.580 1.00 0.00 O -ATOM 1889 N SER A 473 56.470 42.150 66.250 1.00 0.00 N -ATOM 1890 CA SER A 473 57.460 42.600 67.200 1.00 0.00 C -ATOM 1891 C SER A 473 57.810 44.080 67.190 1.00 0.00 C -ATOM 1892 O SER A 473 58.540 44.530 68.070 1.00 0.00 O -ATOM 1893 N MET A 474 57.340 44.990 66.330 1.00 0.00 N -ATOM 1894 CA MET A 474 57.770 46.370 66.250 1.00 0.00 C -ATOM 1895 C MET A 474 57.370 47.140 67.490 1.00 0.00 C -ATOM 1896 O MET A 474 56.490 46.940 68.330 1.00 0.00 O -ATOM 1897 N HIS A 475 58.110 48.250 67.610 1.00 0.00 N -ATOM 1898 CA HIS A 475 58.020 49.150 68.740 1.00 0.00 C -ATOM 1899 C HIS A 475 58.460 50.530 68.290 1.00 0.00 C -ATOM 1900 O HIS A 475 58.900 50.740 67.160 1.00 0.00 O -ATOM 1901 N THR A 476 58.350 51.540 69.150 1.00 0.00 N -ATOM 1902 CA THR A 476 58.790 52.910 68.920 1.00 0.00 C -ATOM 1903 C THR A 476 58.040 53.490 67.730 1.00 0.00 C -ATOM 1904 O THR A 476 58.450 53.950 66.670 1.00 0.00 O -ATOM 1905 N TYR A 477 56.720 53.570 67.950 1.00 0.00 N -ATOM 1906 CA TYR A 477 55.670 53.950 67.030 1.00 0.00 C -ATOM 1907 C TYR A 477 55.670 55.460 66.780 1.00 0.00 C -ATOM 1908 O TYR A 477 56.110 56.300 67.540 1.00 0.00 O -ATOM 1909 N SER A 478 55.310 55.870 65.560 1.00 0.00 N -ATOM 1910 CA SER A 478 55.060 57.240 65.160 1.00 0.00 C -ATOM 1911 C SER A 478 54.120 58.000 66.080 1.00 0.00 C -ATOM 1912 O SER A 478 53.240 57.370 66.660 1.00 0.00 O -ATOM 1913 N HIS A 479 54.210 59.330 66.190 1.00 0.00 N -ATOM 1914 CA HIS A 479 53.290 60.020 67.060 1.00 0.00 C -ATOM 1915 C HIS A 479 51.860 60.140 66.560 1.00 0.00 C -ATOM 1916 O HIS A 479 50.950 60.290 67.380 1.00 0.00 O -ATOM 1917 N HIS A 480 51.700 59.910 65.260 1.00 0.00 N -ATOM 1918 CA HIS A 480 50.460 59.660 64.560 1.00 0.00 C -ATOM 1919 C HIS A 480 49.830 58.350 65.000 1.00 0.00 C -ATOM 1920 O HIS A 480 48.750 58.420 65.580 1.00 0.00 O -ATOM 1921 N GLU A 481 50.580 57.240 64.940 1.00 0.00 N -ATOM 1922 CA GLU A 481 50.110 56.020 65.540 1.00 0.00 C -ATOM 1923 C GLU A 481 49.710 56.110 67.010 1.00 0.00 C -ATOM 1924 O GLU A 481 48.610 55.680 67.360 1.00 0.00 O -ATOM 1925 N LEU A 482 50.550 56.690 67.860 1.00 0.00 N -ATOM 1926 CA LEU A 482 50.350 56.960 69.270 1.00 0.00 C -ATOM 1927 C LEU A 482 49.140 57.870 69.500 1.00 0.00 C -ATOM 1928 O LEU A 482 48.510 57.790 70.550 1.00 0.00 O -ATOM 1929 N THR A 483 48.890 58.820 68.600 1.00 0.00 N -ATOM 1930 CA THR A 483 47.750 59.700 68.710 1.00 0.00 C -ATOM 1931 C THR A 483 46.530 58.860 68.420 1.00 0.00 C -ATOM 1932 O THR A 483 45.620 58.820 69.250 1.00 0.00 O -ATOM 1933 N ARG A 484 46.440 58.080 67.330 1.00 0.00 N -ATOM 1934 CA ARG A 484 45.240 57.470 66.780 1.00 0.00 C -ATOM 1935 C ARG A 484 44.680 56.390 67.690 1.00 0.00 C -ATOM 1936 O ARG A 484 43.490 56.430 68.010 1.00 0.00 O -ATOM 1937 N VAL A 485 45.560 55.460 68.070 1.00 0.00 N -ATOM 1938 CA VAL A 485 45.300 54.360 68.990 1.00 0.00 C -ATOM 1939 C VAL A 485 44.680 54.970 70.240 1.00 0.00 C -ATOM 1940 O VAL A 485 43.560 54.560 70.520 1.00 0.00 O -ATOM 1941 N ALA A 486 45.210 55.990 70.910 1.00 0.00 N -ATOM 1942 CA ALA A 486 44.650 56.430 72.180 1.00 0.00 C -ATOM 1943 C ALA A 486 43.430 57.340 72.100 1.00 0.00 C -ATOM 1944 O ALA A 486 42.590 57.250 72.990 1.00 0.00 O -ATOM 1945 N SER A 487 43.250 58.030 70.980 1.00 0.00 N -ATOM 1946 CA SER A 487 42.110 58.880 70.700 1.00 0.00 C -ATOM 1947 C SER A 487 40.860 58.210 70.130 1.00 0.00 C -ATOM 1948 O SER A 487 39.750 58.550 70.520 1.00 0.00 O -ATOM 1949 N ALA A 488 41.010 57.150 69.330 1.00 0.00 N -ATOM 1950 CA ALA A 488 39.980 56.230 68.890 1.00 0.00 C -ATOM 1951 C ALA A 488 39.390 55.350 69.990 1.00 0.00 C -ATOM 1952 O ALA A 488 38.180 55.180 70.080 1.00 0.00 O -ATOM 1953 N LEU A 489 40.200 54.830 70.930 1.00 0.00 N -ATOM 1954 CA LEU A 489 39.680 54.180 72.110 1.00 0.00 C -ATOM 1955 C LEU A 489 38.900 55.180 72.940 1.00 0.00 C -ATOM 1956 O LEU A 489 37.750 54.990 73.330 1.00 0.00 O -ATOM 1957 N ARG A 490 39.400 56.410 73.060 1.00 0.00 N -ATOM 1958 CA ARG A 490 38.780 57.440 73.870 1.00 0.00 C -ATOM 1959 C ARG A 490 37.370 57.780 73.410 1.00 0.00 C -ATOM 1960 O ARG A 490 36.480 58.020 74.220 1.00 0.00 O -ATOM 1961 N LYS A 491 37.260 57.780 72.070 1.00 0.00 N -ATOM 1962 CA LYS A 491 36.040 58.150 71.380 1.00 0.00 C -ATOM 1963 C LYS A 491 34.930 57.100 71.430 1.00 0.00 C -ATOM 1964 O LYS A 491 33.750 57.430 71.380 1.00 0.00 O -ATOM 1965 N LEU A 492 35.330 55.850 71.670 1.00 0.00 N -ATOM 1966 CA LEU A 492 34.470 54.700 71.860 1.00 0.00 C -ATOM 1967 C LEU A 492 34.030 54.530 73.310 1.00 0.00 C -ATOM 1968 O LEU A 492 33.230 53.660 73.700 1.00 0.00 O -ATOM 1969 N GLY A 493 34.570 55.300 74.250 1.00 0.00 N -ATOM 1970 CA GLY A 493 34.510 54.940 75.640 1.00 0.00 C -ATOM 1971 C GLY A 493 35.330 53.720 76.060 1.00 0.00 C -ATOM 1972 O GLY A 493 35.180 53.130 77.130 1.00 0.00 O -ATOM 1973 N ALA A 494 36.060 53.130 75.110 1.00 0.00 N -ATOM 1974 CA ALA A 494 36.780 51.890 75.320 1.00 0.00 C -ATOM 1975 C ALA A 494 37.750 52.020 76.490 1.00 0.00 C -ATOM 1976 O ALA A 494 38.410 53.060 76.580 1.00 0.00 O -ATOM 1977 N PRO A 495 38.060 50.950 77.220 1.00 0.00 N -ATOM 1978 CA PRO A 495 39.150 50.790 78.130 1.00 0.00 C -ATOM 1979 C PRO A 495 40.510 51.220 77.590 1.00 0.00 C -ATOM 1980 O PRO A 495 40.690 51.040 76.390 1.00 0.00 O -ATOM 1981 N PRO A 496 41.430 51.820 78.350 1.00 0.00 N -ATOM 1982 CA PRO A 496 42.720 52.290 77.900 1.00 0.00 C -ATOM 1983 C PRO A 496 43.730 51.250 77.430 1.00 0.00 C -ATOM 1984 O PRO A 496 43.580 50.070 77.740 1.00 0.00 O -ATOM 1985 N LEU A 497 44.790 51.680 76.740 1.00 0.00 N -ATOM 1986 CA LEU A 497 45.680 50.710 76.110 1.00 0.00 C -ATOM 1987 C LEU A 497 46.390 49.810 77.110 1.00 0.00 C -ATOM 1988 O LEU A 497 46.520 48.630 76.830 1.00 0.00 O -ATOM 1989 N ARG A 498 46.700 50.270 78.330 1.00 0.00 N -ATOM 1990 CA ARG A 498 47.060 49.490 79.490 1.00 0.00 C -ATOM 1991 C ARG A 498 46.220 48.220 79.640 1.00 0.00 C -ATOM 1992 O ARG A 498 46.740 47.110 79.770 1.00 0.00 O -ATOM 1993 N VAL A 499 44.900 48.320 79.510 1.00 0.00 N -ATOM 1994 CA VAL A 499 44.010 47.200 79.750 1.00 0.00 C -ATOM 1995 C VAL A 499 44.100 46.280 78.550 1.00 0.00 C -ATOM 1996 O VAL A 499 43.910 45.080 78.790 1.00 0.00 O -ATOM 1997 N TRP A 500 44.230 46.780 77.320 1.00 0.00 N -ATOM 1998 CA TRP A 500 44.300 45.930 76.140 1.00 0.00 C -ATOM 1999 C TRP A 500 45.510 45.010 76.270 1.00 0.00 C -ATOM 2000 O TRP A 500 45.380 43.820 75.970 1.00 0.00 O -ATOM 2001 N LYS A 501 46.590 45.470 76.880 1.00 0.00 N -ATOM 2002 CA LYS A 501 47.790 44.750 77.260 1.00 0.00 C -ATOM 2003 C LYS A 501 47.660 43.680 78.330 1.00 0.00 C -ATOM 2004 O LYS A 501 48.250 42.610 78.180 1.00 0.00 O -ATOM 2005 N SER A 502 46.830 43.930 79.360 1.00 0.00 N -ATOM 2006 CA SER A 502 46.340 42.970 80.310 1.00 0.00 C -ATOM 2007 C SER A 502 45.520 41.890 79.600 1.00 0.00 C -ATOM 2008 O SER A 502 45.650 40.700 79.880 1.00 0.00 O -ATOM 2009 N ARG A 503 44.590 42.290 78.720 1.00 0.00 N -ATOM 2010 CA ARG A 503 43.740 41.440 77.920 1.00 0.00 C -ATOM 2011 C ARG A 503 44.470 40.590 76.900 1.00 0.00 C -ATOM 2012 O ARG A 503 44.050 39.490 76.580 1.00 0.00 O -ATOM 2013 N ALA A 504 45.620 41.100 76.430 1.00 0.00 N -ATOM 2014 CA ALA A 504 46.550 40.430 75.530 1.00 0.00 C -ATOM 2015 C ALA A 504 47.320 39.380 76.300 1.00 0.00 C -ATOM 2016 O ALA A 504 47.380 38.210 75.910 1.00 0.00 O -ATOM 2017 N ARG A 505 47.840 39.690 77.480 1.00 0.00 N -ATOM 2018 CA ARG A 505 48.500 38.740 78.360 1.00 0.00 C -ATOM 2019 C ARG A 505 47.610 37.660 78.950 1.00 0.00 C -ATOM 2020 O ARG A 505 48.130 36.560 79.210 1.00 0.00 O -ATOM 2021 N ALA A 506 46.380 38.020 79.340 1.00 0.00 N -ATOM 2022 CA ALA A 506 45.460 37.030 79.840 1.00 0.00 C -ATOM 2023 C ALA A 506 44.720 36.210 78.790 1.00 0.00 C -ATOM 2024 O ALA A 506 44.380 35.090 79.170 1.00 0.00 O -ATOM 2025 N VAL A 507 44.570 36.630 77.530 1.00 0.00 N -ATOM 2026 CA VAL A 507 44.220 35.730 76.460 1.00 0.00 C -ATOM 2027 C VAL A 507 45.410 34.900 75.970 1.00 0.00 C -ATOM 2028 O VAL A 507 45.210 33.730 75.660 1.00 0.00 O -ATOM 2029 N ARG A 508 46.660 35.360 76.060 1.00 0.00 N -ATOM 2030 CA ARG A 508 47.820 34.520 75.810 1.00 0.00 C -ATOM 2031 C ARG A 508 47.910 33.400 76.830 1.00 0.00 C -ATOM 2032 O ARG A 508 48.040 32.240 76.440 1.00 0.00 O -ATOM 2033 N ALA A 509 47.750 33.680 78.130 1.00 0.00 N -ATOM 2034 CA ALA A 509 47.700 32.710 79.200 1.00 0.00 C -ATOM 2035 C ALA A 509 46.590 31.670 79.160 1.00 0.00 C -ATOM 2036 O ALA A 509 46.670 30.650 79.830 1.00 0.00 O -ATOM 2037 N SER A 510 45.560 31.940 78.340 1.00 0.00 N -ATOM 2038 CA SER A 510 44.510 31.000 78.010 1.00 0.00 C -ATOM 2039 C SER A 510 44.730 30.200 76.720 1.00 0.00 C -ATOM 2040 O SER A 510 44.690 28.980 76.710 1.00 0.00 O -ATOM 2041 N LEU A 511 45.190 30.870 75.660 1.00 0.00 N -ATOM 2042 CA LEU A 511 45.510 30.240 74.390 1.00 0.00 C -ATOM 2043 C LEU A 511 46.630 29.230 74.520 1.00 0.00 C -ATOM 2044 O LEU A 511 46.500 28.190 73.880 1.00 0.00 O -ATOM 2045 N ILE A 512 47.710 29.430 75.290 1.00 0.00 N -ATOM 2046 CA ILE A 512 48.770 28.470 75.500 1.00 0.00 C -ATOM 2047 C ILE A 512 48.090 27.200 75.980 1.00 0.00 C -ATOM 2048 O ILE A 512 48.290 26.120 75.430 1.00 0.00 O -ATOM 2049 N SER A 513 47.350 27.200 77.100 1.00 0.00 N -ATOM 2050 CA SER A 513 46.790 25.990 77.650 1.00 0.00 C -ATOM 2051 C SER A 513 45.930 25.090 76.770 1.00 0.00 C -ATOM 2052 O SER A 513 45.660 23.910 77.020 1.00 0.00 O -ATOM 2053 N ARG A 514 45.390 25.650 75.700 1.00 0.00 N -ATOM 2054 CA ARG A 514 44.460 24.980 74.800 1.00 0.00 C -ATOM 2055 C ARG A 514 45.140 23.910 73.970 1.00 0.00 C -ATOM 2056 O ARG A 514 44.510 22.920 73.590 1.00 0.00 O -ATOM 2057 N GLY A 515 46.460 24.020 73.820 1.00 0.00 N -ATOM 2058 CA GLY A 515 47.190 23.110 72.940 1.00 0.00 C -ATOM 2059 C GLY A 515 47.170 23.410 71.460 1.00 0.00 C -ATOM 2060 O GLY A 515 46.680 24.490 71.120 1.00 0.00 O -ATOM 2061 N GLY A 516 47.540 22.490 70.560 1.00 0.00 N -ATOM 2062 CA GLY A 516 47.500 22.640 69.110 1.00 0.00 C -ATOM 2063 C GLY A 516 48.010 23.970 68.570 1.00 0.00 C -ATOM 2064 O GLY A 516 48.920 24.550 69.150 1.00 0.00 O -ATOM 2065 N LYS A 517 47.400 24.560 67.530 1.00 0.00 N -ATOM 2066 CA LYS A 517 47.700 25.820 66.890 1.00 0.00 C -ATOM 2067 C LYS A 517 47.350 27.020 67.740 1.00 0.00 C -ATOM 2068 O LYS A 517 47.990 28.070 67.700 1.00 0.00 O -ATOM 2069 N ALA A 518 46.490 26.820 68.750 1.00 0.00 N -ATOM 2070 CA ALA A 518 46.240 27.840 69.750 1.00 0.00 C -ATOM 2071 C ALA A 518 47.520 28.130 70.520 1.00 0.00 C -ATOM 2072 O ALA A 518 47.860 29.280 70.730 1.00 0.00 O -ATOM 2073 N ALA A 519 48.310 27.100 70.860 1.00 0.00 N -ATOM 2074 CA ALA A 519 49.450 27.270 71.750 1.00 0.00 C -ATOM 2075 C ALA A 519 50.530 28.140 71.140 1.00 0.00 C -ATOM 2076 O ALA A 519 51.260 28.770 71.920 1.00 0.00 O -ATOM 2077 N VAL A 520 50.590 28.230 69.810 1.00 0.00 N -ATOM 2078 CA VAL A 520 51.590 29.020 69.130 1.00 0.00 C -ATOM 2079 C VAL A 520 51.030 30.300 68.520 1.00 0.00 C -ATOM 2080 O VAL A 520 51.820 31.230 68.430 1.00 0.00 O -ATOM 2081 N CYS A 521 49.750 30.340 68.130 1.00 0.00 N -ATOM 2082 CA CYS A 521 49.260 31.580 67.550 1.00 0.00 C -ATOM 2083 C CYS A 521 49.330 32.730 68.540 1.00 0.00 C -ATOM 2084 O CYS A 521 49.910 33.770 68.230 1.00 0.00 O -ATOM 2085 N GLY A 522 48.770 32.550 69.740 1.00 0.00 N -ATOM 2086 CA GLY A 522 48.730 33.630 70.710 1.00 0.00 C -ATOM 2087 C GLY A 522 50.090 34.090 71.220 1.00 0.00 C -ATOM 2088 O GLY A 522 50.210 35.310 71.300 1.00 0.00 O -ATOM 2089 N ARG A 523 51.050 33.180 71.390 1.00 0.00 N -ATOM 2090 CA ARG A 523 52.480 33.390 71.510 1.00 0.00 C -ATOM 2091 C ARG A 523 53.130 34.250 70.430 1.00 0.00 C -ATOM 2092 O ARG A 523 54.060 34.960 70.800 1.00 0.00 O -ATOM 2093 N TYR A 524 52.630 34.170 69.200 1.00 0.00 N -ATOM 2094 CA TYR A 524 53.070 34.970 68.070 1.00 0.00 C -ATOM 2095 C TYR A 524 52.320 36.270 67.830 1.00 0.00 C -ATOM 2096 O TYR A 524 52.910 37.200 67.290 1.00 0.00 O -ATOM 2097 N LEU A 525 51.070 36.430 68.290 1.00 0.00 N -ATOM 2098 CA LEU A 525 50.270 37.640 68.190 1.00 0.00 C -ATOM 2099 C LEU A 525 50.280 38.600 69.360 1.00 0.00 C -ATOM 2100 O LEU A 525 49.950 39.790 69.300 1.00 0.00 O -ATOM 2101 N PHE A 526 50.690 38.140 70.540 1.00 0.00 N -ATOM 2102 CA PHE A 526 50.620 38.770 71.840 1.00 0.00 C -ATOM 2103 C PHE A 526 51.930 38.670 72.620 1.00 0.00 C -ATOM 2104 O PHE A 526 51.880 38.680 73.850 1.00 0.00 O -ATOM 2105 N ASN A 527 53.090 38.630 71.980 1.00 0.00 N -ATOM 2106 CA ASN A 527 54.400 38.420 72.560 1.00 0.00 C -ATOM 2107 C ASN A 527 54.880 39.660 73.300 1.00 0.00 C -ATOM 2108 O ASN A 527 55.670 39.640 74.240 1.00 0.00 O -ATOM 2109 N TRP A 528 54.380 40.810 72.840 1.00 0.00 N -ATOM 2110 CA TRP A 528 54.650 42.140 73.310 1.00 0.00 C -ATOM 2111 C TRP A 528 54.000 42.440 74.650 1.00 0.00 C -ATOM 2112 O TRP A 528 54.360 43.380 75.340 1.00 0.00 O -ATOM 2113 N ALA A 529 53.010 41.640 75.050 1.00 0.00 N -ATOM 2114 CA ALA A 529 52.260 41.850 76.260 1.00 0.00 C -ATOM 2115 C ALA A 529 52.920 41.190 77.470 1.00 0.00 C -ATOM 2116 O ALA A 529 52.350 41.310 78.560 1.00 0.00 O -ATOM 2117 N VAL A 530 53.980 40.400 77.330 1.00 0.00 N -ATOM 2118 CA VAL A 530 54.600 39.600 78.370 1.00 0.00 C -ATOM 2119 C VAL A 530 55.970 40.120 78.760 1.00 0.00 C -ATOM 2120 O VAL A 530 56.480 40.930 78.000 1.00 0.00 O -ATOM 2121 N LYS A 531 56.440 39.860 79.980 1.00 0.00 N -ATOM 2122 CA LYS A 531 57.630 40.490 80.520 1.00 0.00 C -ATOM 2123 C LYS A 531 58.930 39.950 79.940 1.00 0.00 C -ATOM 2124 O LYS A 531 59.770 40.820 79.730 1.00 0.00 O -ATOM 2125 N THR A 532 59.030 38.630 79.750 1.00 0.00 N -ATOM 2126 CA THR A 532 60.040 37.960 78.960 1.00 0.00 C -ATOM 2127 C THR A 532 59.500 37.810 77.540 1.00 0.00 C -ATOM 2128 O THR A 532 58.600 36.970 77.450 1.00 0.00 O -ATOM 2129 N LYS A 533 59.920 38.470 76.470 1.00 0.00 N -ATOM 2130 CA LYS A 533 59.570 38.200 75.090 1.00 0.00 C -ATOM 2131 C LYS A 533 60.280 36.930 74.660 1.00 0.00 C -ATOM 2132 O LYS A 533 61.490 36.730 74.830 1.00 0.00 O -ATOM 2133 N LEU A 534 59.540 36.200 73.830 1.00 0.00 N -ATOM 2134 CA LEU A 534 59.990 35.090 73.010 1.00 0.00 C -ATOM 2135 C LEU A 534 60.660 35.580 71.740 1.00 0.00 C -ATOM 2136 O LEU A 534 60.360 36.690 71.300 1.00 0.00 O -ATOM 2137 N LYS A 535 61.590 34.750 71.290 1.00 0.00 N -ATOM 2138 CA LYS A 535 62.250 34.970 70.020 1.00 0.00 C -ATOM 2139 C LYS A 535 61.510 34.280 68.890 1.00 0.00 C -ATOM 2140 O LYS A 535 61.750 33.090 68.660 1.00 0.00 O -ATOM 2141 N LEU A 536 60.860 35.040 68.010 1.00 0.00 N -ATOM 2142 CA LEU A 536 59.950 34.450 67.050 1.00 0.00 C -ATOM 2143 C LEU A 536 60.650 33.930 65.810 1.00 0.00 C -ATOM 2144 O LEU A 536 61.570 34.590 65.340 1.00 0.00 O -ATOM 2145 N THR A 537 60.320 32.750 65.270 1.00 0.00 N -ATOM 2146 CA THR A 537 61.030 32.100 64.180 1.00 0.00 C -ATOM 2147 C THR A 537 60.150 31.990 62.950 1.00 0.00 C -ATOM 2148 O THR A 537 58.930 32.170 62.930 1.00 0.00 O -ATOM 2149 N PRO A 538 60.760 31.690 61.800 1.00 0.00 N -ATOM 2150 CA PRO A 538 59.990 31.590 60.570 1.00 0.00 C -ATOM 2151 C PRO A 538 59.020 30.430 60.550 1.00 0.00 C -ATOM 2152 O PRO A 538 59.320 29.340 61.050 1.00 0.00 O -ATOM 2153 N LEU A 539 57.800 30.630 60.050 1.00 0.00 N -ATOM 2154 CA LEU A 539 56.710 29.690 60.200 1.00 0.00 C -ATOM 2155 C LEU A 539 56.720 28.630 59.100 1.00 0.00 C -ATOM 2156 O LEU A 539 56.690 28.910 57.910 1.00 0.00 O -ATOM 2157 N PRO A 540 56.630 27.330 59.390 1.00 0.00 N -ATOM 2158 CA PRO A 540 56.520 26.390 58.300 1.00 0.00 C -ATOM 2159 C PRO A 540 55.240 26.480 57.490 1.00 0.00 C -ATOM 2160 O PRO A 540 55.410 26.360 56.280 1.00 0.00 O -ATOM 2161 N GLU A 541 54.080 26.700 58.090 1.00 0.00 N -ATOM 2162 CA GLU A 541 52.850 26.910 57.340 1.00 0.00 C -ATOM 2163 C GLU A 541 52.850 28.130 56.440 1.00 0.00 C -ATOM 2164 O GLU A 541 52.030 28.270 55.530 1.00 0.00 O -ATOM 2165 N ALA A 542 53.780 29.060 56.660 1.00 0.00 N -ATOM 2166 CA ALA A 542 53.910 30.270 55.860 1.00 0.00 C -ATOM 2167 C ALA A 542 54.440 29.990 54.460 1.00 0.00 C -ATOM 2168 O ALA A 542 54.100 30.690 53.520 1.00 0.00 O -ATOM 2169 N ARG A 543 55.260 28.940 54.330 1.00 0.00 N -ATOM 2170 CA ARG A 543 55.710 28.440 53.050 1.00 0.00 C -ATOM 2171 C ARG A 543 54.640 27.690 52.260 1.00 0.00 C -ATOM 2172 O ARG A 543 54.810 27.330 51.100 1.00 0.00 O -ATOM 2173 N LEU A 544 53.490 27.480 52.910 1.00 0.00 N -ATOM 2174 CA LEU A 544 52.440 26.620 52.410 1.00 0.00 C -ATOM 2175 C LEU A 544 51.080 27.290 52.240 1.00 0.00 C -ATOM 2176 O LEU A 544 50.250 26.680 51.560 1.00 0.00 O -ATOM 2177 N LEU A 545 50.910 28.550 52.660 1.00 0.00 N -ATOM 2178 CA LEU A 545 49.680 29.300 52.490 1.00 0.00 C -ATOM 2179 C LEU A 545 49.300 29.350 51.020 1.00 0.00 C -ATOM 2180 O LEU A 545 50.160 29.760 50.240 1.00 0.00 O -ATOM 2181 N ASP A 546 48.090 28.920 50.650 1.00 0.00 N -ATOM 2182 CA ASP A 546 47.630 29.130 49.290 1.00 0.00 C -ATOM 2183 C ASP A 546 47.470 30.610 48.990 1.00 0.00 C -ATOM 2184 O ASP A 546 46.920 31.370 49.780 1.00 0.00 O -ATOM 2185 N LEU A 547 47.930 31.020 47.810 1.00 0.00 N -ATOM 2186 CA LEU A 547 48.280 32.380 47.490 1.00 0.00 C -ATOM 2187 C LEU A 547 47.960 32.870 46.080 1.00 0.00 C -ATOM 2188 O LEU A 547 48.100 34.040 45.730 1.00 0.00 O -ATOM 2189 N SER A 548 47.520 32.000 45.180 1.00 0.00 N -ATOM 2190 CA SER A 548 47.390 32.190 43.740 1.00 0.00 C -ATOM 2191 C SER A 548 46.170 33.050 43.410 1.00 0.00 C -ATOM 2192 O SER A 548 46.270 33.730 42.390 1.00 0.00 O -ATOM 2193 N SER A 549 45.110 33.010 44.230 1.00 0.00 N -ATOM 2194 CA SER A 549 43.860 33.640 43.860 1.00 0.00 C -ATOM 2195 C SER A 549 43.860 35.100 44.280 1.00 0.00 C -ATOM 2196 O SER A 549 42.820 35.730 44.170 1.00 0.00 O -ATOM 2197 N TRP A 550 44.930 35.630 44.890 1.00 0.00 N -ATOM 2198 CA TRP A 550 45.040 36.890 45.590 1.00 0.00 C -ATOM 2199 C TRP A 550 45.540 37.970 44.640 1.00 0.00 C -ATOM 2200 O TRP A 550 45.930 37.760 43.490 1.00 0.00 O -ATOM 2201 N PHE A 551 45.500 39.210 45.150 1.00 0.00 N -ATOM 2202 CA PHE A 551 46.010 40.360 44.440 1.00 0.00 C -ATOM 2203 C PHE A 551 45.450 40.440 43.020 1.00 0.00 C -ATOM 2204 O PHE A 551 46.190 40.490 42.040 1.00 0.00 O -ATOM 2205 N THR A 552 44.130 40.330 42.830 1.00 0.00 N -ATOM 2206 CA THR A 552 43.410 40.810 41.680 1.00 0.00 C -ATOM 2207 C THR A 552 42.250 41.750 42.020 1.00 0.00 C -ATOM 2208 O THR A 552 41.710 41.680 43.120 1.00 0.00 O -ATOM 2209 N VAL A 553 41.720 42.490 41.050 1.00 0.00 N -ATOM 2210 CA VAL A 553 40.400 43.080 41.110 1.00 0.00 C -ATOM 2211 C VAL A 553 39.250 42.130 40.800 1.00 0.00 C -ATOM 2212 O VAL A 553 39.170 41.480 39.770 1.00 0.00 O -ATOM 2213 N GLY A 554 38.330 42.200 41.760 1.00 0.00 N -ATOM 2214 CA GLY A 554 37.030 41.560 41.710 1.00 0.00 C -ATOM 2215 C GLY A 554 35.910 42.570 41.510 1.00 0.00 C -ATOM 2216 O GLY A 554 36.120 43.700 41.060 1.00 0.00 O -ATOM 2217 N ALA A 555 34.660 42.140 41.710 1.00 0.00 N -ATOM 2218 CA ALA A 555 33.460 42.840 41.310 1.00 0.00 C -ATOM 2219 C ALA A 555 33.120 44.040 42.180 1.00 0.00 C -ATOM 2220 O ALA A 555 33.190 43.950 43.410 1.00 0.00 O -ATOM 2221 N GLY A 556 32.500 45.060 41.590 1.00 0.00 N -ATOM 2222 CA GLY A 556 31.650 46.030 42.250 1.00 0.00 C -ATOM 2223 C GLY A 556 30.810 45.290 43.290 1.00 0.00 C -ATOM 2224 O GLY A 556 29.960 44.470 42.950 1.00 0.00 O -ATOM 2225 N GLY A 557 30.890 45.580 44.580 1.00 0.00 N -ATOM 2226 CA GLY A 557 29.970 45.120 45.610 1.00 0.00 C -ATOM 2227 C GLY A 557 30.430 43.890 46.380 1.00 0.00 C -ATOM 2228 O GLY A 557 29.950 43.620 47.480 1.00 0.00 O -ATOM 2229 N GLY A 558 31.320 43.080 45.780 1.00 0.00 N -ATOM 2230 CA GLY A 558 32.000 41.980 46.400 1.00 0.00 C -ATOM 2231 C GLY A 558 31.370 40.660 45.960 1.00 0.00 C -ATOM 2232 O GLY A 558 31.180 39.800 46.820 1.00 0.00 O -ATOM 2233 N ASP A 559 30.820 40.610 44.740 1.00 0.00 N -ATOM 2234 CA ASP A 559 30.030 39.500 44.260 1.00 0.00 C -ATOM 2235 C ASP A 559 30.860 38.430 43.570 1.00 0.00 C -ATOM 2236 O ASP A 559 30.440 37.780 42.610 1.00 0.00 O -ATOM 2237 N ILE A 560 32.120 38.260 44.020 1.00 0.00 N -ATOM 2238 CA ILE A 560 32.970 37.260 43.400 1.00 0.00 C -ATOM 2239 C ILE A 560 33.790 36.610 44.500 1.00 0.00 C -ATOM 2240 O ILE A 560 34.250 37.280 45.420 1.00 0.00 O -ATOM 2241 N PHE A 561 33.770 35.280 44.470 1.00 0.00 N -ATOM 2242 CA PHE A 561 34.260 34.530 45.610 1.00 0.00 C -ATOM 2243 C PHE A 561 35.130 33.340 45.230 1.00 0.00 C -ATOM 2244 O PHE A 561 34.780 32.600 44.300 1.00 0.00 O -ATOM 2245 N HIS A 562 36.220 33.110 45.970 1.00 0.00 N -ATOM 2246 CA HIS A 562 37.350 32.290 45.580 1.00 0.00 C -ATOM 2247 C HIS A 562 37.450 30.920 46.230 1.00 0.00 C -ATOM 2248 O HIS A 562 38.130 30.080 45.620 1.00 0.00 O -ATOM 2249 N SER A 563 36.830 30.600 47.360 1.00 0.00 N -ATOM 2250 CA SER A 563 37.060 29.360 48.070 1.00 0.00 C -ATOM 2251 C SER A 563 36.170 28.280 47.440 1.00 0.00 C -ATOM 2252 O SER A 563 35.040 28.010 47.820 1.00 0.00 O -ATOM 2253 N VAL A 564 36.700 27.520 46.480 1.00 0.00 N -ATOM 2254 CA VAL A 564 36.010 26.420 45.830 1.00 0.00 C -ATOM 2255 C VAL A 564 37.110 25.420 45.470 1.00 0.00 C -ATOM 2256 O VAL A 564 38.220 25.880 45.270 1.00 0.00 O -ATOM 2257 N SER A 565 36.880 24.110 45.640 1.00 0.00 N -ATOM 2258 CA SER A 565 37.980 23.170 45.730 1.00 0.00 C -ATOM 2259 C SER A 565 38.270 22.420 44.440 1.00 0.00 C -ATOM 2260 O SER A 565 37.280 22.090 43.810 1.00 0.00 O -ATOM 2261 N ARG A 566 39.520 22.180 44.050 1.00 0.00 N -ATOM 2262 CA ARG A 566 39.890 21.330 42.920 1.00 0.00 C -ATOM 2263 C ARG A 566 41.210 20.640 43.230 1.00 0.00 C -ATOM 2264 O ARG A 566 41.960 21.060 44.100 1.00 0.00 O -ATOM 2265 N ALA A 567 41.570 19.620 42.440 1.00 0.00 N -ATOM 2266 CA ALA A 567 42.760 18.830 42.670 1.00 0.00 C -ATOM 2267 C ALA A 567 44.040 19.640 42.710 1.00 0.00 C -ATOM 2268 O ALA A 567 44.240 20.520 41.870 1.00 0.00 O -ATOM 2269 N ARG A 568 45.000 19.150 43.500 1.00 0.00 N -ATOM 2270 CA ARG A 568 46.380 19.590 43.460 1.00 0.00 C -ATOM 2271 C ARG A 568 47.050 19.210 42.150 1.00 0.00 C -ATOM 2272 O ARG A 568 46.820 18.110 41.650 1.00 0.00 O -ATOM 2273 N PRO A 569 47.860 20.140 41.630 1.00 0.00 N -ATOM 2274 CA PRO A 569 48.230 20.010 40.230 1.00 0.00 C -ATOM 2275 C PRO A 569 49.290 18.920 40.160 1.00 0.00 C -ATOM 2276 O PRO A 569 50.000 18.710 41.130 1.00 0.00 O -ATOM 2277 N ARG A 570 49.450 18.240 39.020 1.00 0.00 N -ATOM 2278 CA ARG A 570 50.450 17.240 38.730 1.00 0.00 C -ATOM 2279 C ARG A 570 51.380 17.530 37.550 1.00 0.00 C -ATOM 2280 O ARG A 570 50.990 18.270 36.640 1.00 0.00 O -ATOM 2281 N SER A 571 52.610 17.030 37.640 1.00 0.00 N -ATOM 2282 CA SER A 571 53.520 17.230 36.530 1.00 0.00 C -ATOM 2283 C SER A 571 53.540 16.110 35.490 1.00 0.00 C -ATOM 2284 O SER A 571 52.930 15.050 35.750 1.00 0.00 O -TER 2285 SER A 571 -ENDMDL -END diff --git a/examples/backbone/RMSD_between_clusters.csv b/examples/backbone/RMSD_between_clusters.csv index 2ef9f6b..4b93fc9 100644 --- a/examples/backbone/RMSD_between_clusters.csv +++ b/examples/backbone/RMSD_between_clusters.csv @@ -1,14 +1,5 @@ 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b/examples/backbone/backbone-distmat.png differ diff --git a/examples/backbone/backbone-hist.png b/examples/backbone/backbone-hist.png index 2434ab3..fa5e333 100644 Binary files a/examples/backbone/backbone-hist.png and b/examples/backbone/backbone-hist.png differ diff --git a/examples/backbone/backbone-linear.png b/examples/backbone/backbone-linear.png index 1c47985..62b1f9e 100644 Binary files a/examples/backbone/backbone-linear.png and b/examples/backbone/backbone-linear.png differ diff --git a/examples/backbone/backbone.log b/examples/backbone/backbone.log index 05e357a..1e54530 100644 --- a/examples/backbone/backbone.log +++ b/examples/backbone/backbone.log @@ -1,116 +1,65 @@ ======================================================== -==================== TTCLUST 4.4 =================== +==================== TTCLUST 4.7.4 =================== ======================================================== ************ General information ************ -software version : 4.4 -Created on : 2017-09-22 09:15:46.024284 -command line : python ../ttclust.py -f example.xtc -t example.pdb -l backbone -ng 14 -DESTINATION FOLDER : C:\Users\Thibault\Dropbox\THESIS\Scripts\src\TTClust\examples/backbone +software version : 4.7.4 +Created on : 2020-11-07 22:30:15.257102 +command line : python G:/clouds/OneDrive - University of Bergen/miscs/TTClust/ttclust/ttclust.py -f example.xtc -t example.pdb -i n -l backbone +DESTINATION FOLDER : G:\clouds\OneDrive - University of Bergen\miscs\TTClust\examples/backbone ARGUMENTS : Selection string : Atoms selected in trajectory = all Atoms selected for alignement = backbone Atoms selected for RMSD = backbone trajectory file : example.xtc + Stride : 1 Number of frames : 1001 Number of atoms : 2284 topology file : example.pdb method used of clusterring : ward - Number of cluster asked: 14 - cutoff for clustering : 2.77 + Number of cluster asked: auto +Saving distance matrix : backbone.npy +Saving distance matrix : backbone_linkage_ward.npy + cutoff for clustering : 9.09 **** Cluster Results cluster 1 - size = 9 - representative frame=7 - spread : 1.16736223484263 - Frames : [1, 2, 3, 4, 5, 6, 7, 8, 9] + size = 18 + representative frame=10 + spread : 1.27 + Frames : [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18] cluster 2 - size = 9 - representative frame=13 - spread : 1.0158277339773414 - Frames : [10, 11, 12, 13, 14, 15, 16, 17, 18] + size = 165 + representative frame=109 + spread : 1.18 + Frames : [19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 150, 190, 191, 192, 194, 195, 196, 197, 845, 871, 872, 873, 874, 902, 903, 907, 909, 910, 913, 914, 917, 919, 927, 943, 963, 964, 972, 973, 974, 975, 976, 977, 979, 980, 981, 982, 983, 984, 985, 986, 987, 988, 989, 990, 991, 992, 993, 994, 995, 996, 997, 998, 999, 1000, 1001] cluster 3 - size = 48 - representative frame=43 - spread : 1.1416898132948619 - Frames : [19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 54, 56, 57, 58, 77, 78, 79, 80, 81, 83, 84, 85, 86, 87] + size = 280 + representative frame=853 + spread : 1.05 + Frames : [82, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 115, 132, 149, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 193, 198, 199, 200, 201, 202, 203, 347, 401, 402, 410, 411, 412, 413, 414, 429, 430, 431, 432, 433, 434, 435, 489, 493, 495, 750, 751, 752, 753, 755, 756, 758, 759, 760, 761, 762, 763, 764, 765, 766, 767, 768, 777, 778, 779, 780, 781, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 846, 847, 848, 849, 850, 851, 852, 853, 854, 855, 856, 857, 858, 859, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 875, 876, 877, 878, 879, 880, 881, 882, 883, 884, 885, 886, 887, 888, 889, 890, 891, 892, 893, 894, 895, 896, 897, 898, 899, 900, 901, 904, 905, 906, 908, 911, 912, 915, 916, 918, 920, 921, 922, 923, 924, 925, 926, 928, 929, 930, 931, 932, 933, 934, 935, 936, 937, 938, 939, 940, 941, 942, 944, 945, 946, 947, 948, 949, 950, 951, 952, 953, 954, 955, 956, 957, 958, 959, 960, 961, 962, 965, 966, 967, 968, 969, 970, 971, 978] cluster 4 - size = 20 - representative frame=64 - spread : 0.8522259406745434 - Frames : [53, 55, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76] + size = 357 + representative frame=481 + spread : 1.05 + Frames : [204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 239, 240, 241, 243, 244, 248, 249, 250, 251, 252, 253, 255, 256, 257, 258, 259, 260, 261, 264, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 304, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 324, 325, 326, 327, 328, 329, 330, 331, 332, 333, 334, 335, 336, 337, 338, 339, 340, 341, 342, 343, 344, 345, 346, 348, 349, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 403, 404, 405, 406, 407, 408, 409, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 427, 428, 436, 437, 438, 439, 440, 441, 442, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 453, 454, 455, 456, 457, 458, 459, 460, 461, 462, 463, 464, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 482, 483, 484, 485, 486, 487, 488, 490, 491, 492, 494, 496, 497, 498, 499, 500, 501, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 526, 527, 528, 529, 530, 531, 532, 533, 534, 535, 536, 537, 539, 540, 544, 547, 548, 549, 550, 551, 552, 553, 555, 556, 557, 558, 563, 568, 713, 719, 720, 721, 722, 723, 724, 725, 726, 727, 729, 730, 731, 732, 733, 734, 735, 736, 737, 738, 739, 740, 741, 742, 743, 744, 747, 749, 754, 757, 769, 770, 771, 772, 773, 774, 775, 776] cluster 5 - size = 85 - representative frame=168 - spread : 1.0022301139406682 - Frames : [82, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 115, 132, 149, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 193, 198, 199, 200, 201, 202, 203, 347, 401, 402, 410, 411, 412, 413, 414, 429, 430, 431, 432, 433, 434, 435, 489, 493, 495] -cluster 6 - size = 97 - representative frame=112 - spread : 1.020232242098434 - Frames : [105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 150, 190, 191, 192, 194, 195, 196, 197, 845, 871, 872, 873, 874, 902, 903, 907, 909, 910, 913, 914, 917, 919, 927, 943, 963, 964, 972, 973, 974, 975, 976, 977, 979, 980, 981, 982, 983, 984, 985, 986, 987, 988, 989, 990, 991, 992, 993, 994, 995, 996, 997, 998, 999, 1000, 1001] -cluster 7 - size = 117 - representative frame=282 - spread : 0.956982766858489 - Frames : [204, 205, 206, 207, 208, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 239, 240, 241, 243, 244, 248, 249, 250, 251, 252, 253, 255, 256, 257, 258, 259, 260, 261, 264, 269, 270, 271, 273, 274, 275, 276, 277, 278, 279, 280, 281, 282, 283, 284, 285, 286, 287, 288, 289, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 300, 301, 302, 303, 305, 306, 307, 308, 309, 310, 311, 312, 313, 314, 315, 316, 317, 318, 319, 320, 321, 322, 323, 325, 328, 329, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 351] -cluster 8 - size = 126 - representative frame=428 - spread : 0.9531587547146052 - Frames : [209, 304, 324, 326, 327, 330, 334, 335, 336, 344, 345, 346, 348, 349, 350, 352, 356, 357, 358, 359, 360, 361, 362, 363, 364, 365, 366, 367, 368, 369, 370, 371, 372, 373, 374, 375, 376, 377, 378, 379, 380, 381, 382, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 394, 395, 396, 397, 398, 399, 400, 403, 404, 405, 406, 407, 408, 409, 415, 416, 417, 418, 419, 420, 421, 422, 423, 424, 425, 426, 428, 436, 437, 438, 439, 440, 441, 443, 444, 445, 446, 447, 448, 449, 450, 451, 452, 456, 457, 463, 465, 466, 467, 468, 469, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 480, 483, 486, 487, 488, 490, 491, 492, 496, 497, 501] -cluster 9 - size = 83 - representative frame=482 - spread : 0.9879750286326695 - Frames : [220, 272, 353, 354, 355, 427, 442, 453, 454, 455, 458, 459, 460, 461, 462, 464, 481, 482, 484, 485, 494, 498, 499, 500, 502, 503, 504, 505, 506, 507, 508, 509, 510, 511, 512, 513, 514, 515, 516, 517, 518, 519, 520, 521, 522, 523, 524, 525, 527, 528, 529, 530, 531, 537, 547, 548, 549, 550, 734, 735, 736, 737, 738, 739, 740, 741, 743, 749, 750, 751, 752, 753, 754, 755, 757, 764, 765, 768, 777, 778, 779, 780, 781] -cluster 10 - size = 74 - representative frame=589 - spread : 0.9774745003727774 - Frames : [237, 238, 242, 245, 246, 247, 254, 262, 263, 265, 266, 267, 268, 538, 541, 542, 543, 545, 546, 554, 559, 560, 561, 562, 564, 566, 567, 569, 570, 571, 573, 577, 578, 580, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 594, 595, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625] -cluster 11 - size = 44 - representative frame=744 - spread : 1.023550143519278 - Frames : [526, 532, 533, 534, 535, 536, 539, 540, 544, 551, 552, 553, 555, 556, 557, 558, 563, 568, 713, 719, 720, 721, 722, 723, 724, 725, 726, 727, 729, 730, 731, 732, 733, 742, 744, 747, 769, 770, 771, 772, 773, 774, 775, 776] -cluster 12 - size = 107 - representative frame=641 - spread : 0.958135422419716 - Frames : [565, 572, 574, 575, 576, 579, 581, 582, 593, 596, 610, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 714, 715, 716, 717, 718, 728, 745, 746, 748] -cluster 13 - size = 98 - representative frame=800 - spread : 0.920918663193327 - Frames : [756, 758, 759, 760, 761, 762, 763, 766, 767, 782, 783, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 796, 797, 798, 799, 800, 801, 802, 803, 804, 805, 806, 807, 808, 809, 810, 811, 812, 813, 814, 815, 816, 817, 818, 819, 820, 821, 822, 823, 824, 825, 826, 827, 828, 829, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 840, 841, 842, 843, 844, 846, 847, 848, 849, 850, 851, 853, 855, 856, 857, 858, 859, 860, 861, 862, 863, 864, 865, 866, 867, 868, 869, 870, 875, 876, 877] -cluster 14 - size = 84 - representative frame=932 - spread : 0.8811753548580368 - Frames : [852, 854, 878, 879, 880, 881, 882, 883, 884, 885, 886, 887, 888, 889, 890, 891, 892, 893, 894, 895, 896, 897, 898, 899, 900, 901, 904, 905, 906, 908, 911, 912, 915, 916, 918, 920, 921, 922, 923, 924, 925, 926, 928, 929, 930, 931, 932, 933, 934, 935, 936, 937, 938, 939, 940, 941, 942, 944, 945, 946, 947, 948, 949, 950, 951, 952, 953, 954, 955, 956, 957, 958, 959, 960, 961, 962, 965, 966, 967, 968, 969, 970, 971, 978] + size = 181 + representative frame=632 + spread : 1.02 + Frames : [237, 238, 242, 245, 246, 247, 254, 262, 263, 265, 266, 267, 268, 538, 541, 542, 543, 545, 546, 554, 559, 560, 561, 562, 564, 565, 566, 567, 569, 570, 571, 572, 573, 574, 575, 576, 577, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 590, 591, 592, 593, 594, 595, 596, 597, 598, 599, 600, 601, 602, 603, 604, 605, 606, 607, 608, 609, 610, 611, 612, 613, 614, 615, 616, 617, 618, 619, 620, 621, 622, 623, 624, 625, 626, 627, 628, 629, 630, 631, 632, 633, 634, 635, 636, 637, 638, 639, 640, 641, 642, 643, 644, 645, 646, 647, 648, 649, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 660, 661, 662, 663, 664, 665, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 677, 678, 679, 680, 681, 682, 683, 684, 685, 686, 687, 688, 689, 690, 691, 692, 693, 694, 695, 696, 697, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 710, 711, 712, 714, 715, 716, 717, 718, 728, 745, 746, 748] ---------------------------- RMSD MATRIX BETWEEN CLUSTERS -+----------+------+------+------+------+------+------+------+------+------+------+------+------+------+------+ -| Clusters | C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | C11 | C12 | C13 | C14 | -+----------+------+------+------+------+------+------+------+------+------+------+------+------+------+------+ -| C1 | 0.00 | 1.40 | 2.53 | 2.91 | 2.76 | 2.67 | 2.51 | 2.56 | 2.44 | 2.18 | 2.16 | 2.04 | 2.44 | 2.66 | -| C2 | 1.40 | 0.00 | 2.13 | 2.44 | 2.33 | 2.33 | 2.19 | 2.35 | 2.11 | 2.06 | 1.95 | 1.95 | 2.05 | 2.28 | -| C3 | 2.53 | 2.13 | 0.00 | 1.26 | 1.23 | 1.23 | 1.45 | 1.42 | 1.36 | 1.56 | 1.39 | 1.52 | 1.31 | 1.40 | -| C4 | 2.91 | 2.44 | 1.26 | 0.00 | 1.20 | 1.17 | 1.78 | 1.62 | 1.54 | 2.01 | 1.80 | 1.87 | 1.57 | 1.32 | -| C5 | 2.76 | 2.33 | 1.23 | 1.20 | 0.00 | 0.97 | 1.21 | 1.12 | 1.08 | 1.53 | 1.34 | 1.39 | 1.13 | 1.21 | -| C6 | 2.67 | 2.33 | 1.23 | 1.17 | 0.97 | 0.00 | 1.38 | 1.07 | 1.15 | 1.54 | 1.43 | 1.39 | 1.26 | 1.16 | -| C7 | 2.51 | 2.19 | 1.45 | 1.78 | 1.21 | 1.38 | 0.00 | 1.06 | 1.05 | 1.05 | 1.09 | 1.14 | 1.03 | 1.40 | -| C8 | 2.56 | 2.35 | 1.42 | 1.62 | 1.12 | 1.07 | 1.06 | 0.00 | 0.95 | 1.24 | 1.23 | 1.22 | 1.16 | 1.25 | -| C9 | 2.44 | 2.11 | 1.36 | 1.54 | 1.08 | 1.15 | 1.05 | 0.95 | 0.00 | 1.21 | 1.11 | 1.22 | 1.03 | 1.12 | -| C10 | 2.18 | 2.06 | 1.56 | 2.01 | 1.53 | 1.54 | 1.05 | 1.24 | 1.21 | 0.00 | 1.03 | 1.01 | 1.21 | 1.45 | -| C11 | 2.16 | 1.95 | 1.39 | 1.80 | 1.34 | 1.43 | 1.09 | 1.23 | 1.11 | 1.03 | 0.00 | 0.93 | 0.98 | 1.36 | -| C12 | 2.04 | 1.95 | 1.52 | 1.87 | 1.39 | 1.39 | 1.14 | 1.22 | 1.22 | 1.01 | 0.93 | 0.00 | 1.13 | 1.41 | -| C13 | 2.44 | 2.05 | 1.31 | 1.57 | 1.13 | 1.26 | 1.03 | 1.16 | 1.03 | 1.21 | 0.98 | 1.13 | 0.00 | 1.17 | -| C14 | 2.66 | 2.28 | 1.40 | 1.32 | 1.21 | 1.16 | 1.40 | 1.25 | 1.12 | 1.45 | 1.36 | 1.41 | 1.17 | 0.00 | -+----------+------+------+------+------+------+------+------+------+------+------+------+------+------+------+ ++----------+------+------+------+------+------+ +| Clusters | C1 | C2 | C3 | C4 | C5 | ++----------+------+------+------+------+------+ +| C1 | 0.00 | 2.20 | 2.14 | 1.99 | 1.62 | +| C2 | 2.20 | 0.00 | 1.07 | 1.23 | 1.59 | +| C3 | 2.14 | 1.07 | 0.00 | 1.08 | 1.53 | +| C4 | 1.99 | 1.23 | 1.08 | 0.00 | 1.26 | +| C5 | 1.62 | 1.59 | 1.53 | 1.26 | 0.00 | ++----------+------+------+------+------+------+ -AVERAGE RSMD BETWEEN CLUSTERS : 1.56 +AVERAGE RSMD BETWEEN CLUSTERS : 1.57 diff --git a/recipes/meta.yaml b/recipes/meta.yaml index 6a47d6e..cd56e10 100644 --- a/recipes/meta.yaml +++ b/recipes/meta.yaml @@ -26,7 +26,7 @@ build: requirements: build: - - python<3.8 + - python - cython - mdtraj - argcomplete @@ -37,9 +37,10 @@ requirements: - pandas - scikit-learn - prettytable + - numba run: - - python<=3.7.3 + - python - mdtraj - argcomplete - progressbar2 @@ -49,6 +50,7 @@ requirements: - pandas - scikit-learn - prettytable + - numba test: diff --git a/requirements.txt b/requirements.txt index ceb9a4c..55a3b36 100644 --- a/requirements.txt +++ b/requirements.txt @@ -13,4 +13,5 @@ pandas prettytable scipy >= 0.18 scitkit-learn -mdtraj >= 1.7 \ No newline at end of file +mdtraj >= 1.7 +numba \ No newline at end of file diff --git a/setup.py b/setup.py index 9bfc64f..e4f87fb 100644 --- a/setup.py +++ b/setup.py @@ -1,8 +1,8 @@ from setuptools import setup, find_packages MAJOR = 4 -MINOR = 7 -PATCH = 4 +MINOR = 8 +PATCH = 2 VERSION = "{}.{}.{}".format(MAJOR, MINOR, PATCH) with open("ttclust/version.py", "w") as f: @@ -29,6 +29,7 @@ 'pandas', 'scipy >= 0.18', 'scikit-learn', + 'numba', 'mdtraj >= 1.7'], entry_points={'console_scripts':['ttclust=ttclust.ttclust:main']}, diff --git a/ttclust/ttclust.py b/ttclust/ttclust.py index 4753265..b20efc4 100644 --- a/ttclust/ttclust.py +++ b/ttclust/ttclust.py @@ -20,12 +20,14 @@ import operator import progressbar as pg import scipy.cluster.hierarchy as sch +from numba import jit, prange -try : - #This if the "builded" import version + +try: + # This if the "builded" import version from .version import __version__ except: - #for usage from sources + # for usage from sources from version import __version__ from prettytable import PrettyTable @@ -319,9 +321,10 @@ def parseArg(): argcomplete.autocomplete(arguments) except: pass - arguments.add_argument('-f', "--traj", help="trajectory file(s). You can give a list of files.", required=True, nargs='+') + arguments.add_argument('-f', "--traj", help="trajectory file(s). You can give a list of files.", required=True, + nargs='+') arguments.add_argument('-t', '--top', help="topfile", default=None) - arguments.add_argument('-s', '--stride', help="stride (read every Xth frames", default=1,type = int) + arguments.add_argument('-s', '--stride', help="stride (read every Xth frames", default=1, type=int) arguments.add_argument('-l', '--logfile', help="logfile (default : clustering.log). The " "name of your output file will be the basename (name before the extention " "of this logfile", default="clustering") @@ -350,13 +353,13 @@ def parseArg(): # Interactive mode for distance matrix: arguments.add_argument('-i', '--interactive', help="Use saved distance matrix ? (Y/n)", default="Y") - # Optional for graphics arguments.add_argument('-axis', '--axis', help="if something is wrong in the axis of timed barplot graph " "(wrong time unit), and you just want 'frame' instead of time " " Choose 'frame' here.", default="default") - arguments.add_argument('-limitmat', '--limitmat', help= "If the distance matrix is too long to generate " - "choose a limit here. Default is 100000000", default=100000000, type = int) + arguments.add_argument('-limitmat', '--limitmat', help="If the distance matrix is too long to generate " + "choose a limit here. Default is 100000000", + default=100000000, type=int) args = vars(arguments.parse_args()) # Activate autoclustering if autoclust is True and if no values was specified for ngroup or cutoff @@ -485,6 +488,21 @@ def calculate_representative_frame_spread(clusters_list, DM): cluster.spread = sum(mean_rmsd_per_frame.values()) / len(frames) cluster.spread *= 10 +@jit(nopython=True) +def calc_rmsd_2frames(ref, frame): + """ + RMSD calculation between a reference and a frame. + This function is "jitted" for better performances + """ + dist = np.zeros(len(frame)) + for atom in range(len(frame)): + dist[atom] = ((ref[atom][0] - frame[atom][0]) ** 2 + + (ref[atom][1] - frame[atom][1]) ** 2 + + (ref[atom][2] - frame[atom][2]) ** 2) + + return (np.sqrt(dist.mean())) + + def create_DM(traj, args): """ @@ -504,6 +522,9 @@ def create_DM(traj, args): traj=traj, args=args) + RMSD_selection = return_selection_atom("RMSD", traj=traj, + args=args) + # Trajectory superposition (aligment) traj_aligned = traj.superpose(traj[0], atom_indices=alignement_selection, @@ -529,15 +550,22 @@ def create_DM(traj, args): printScreenLogfile(" >Distance Matrix File Loaded!") return np.load(distance_file) else: # otherwise + pbar = pg.ProgressBar(widgets=WIDGETS, maxval=traj.n_frames).start() counter = 0 # Pairwise RMSD calculation (matrix n²) for i in range(traj.n_frames): - distances[i] = md.rmsd(traj_aligned, traj_aligned, frame=i) + # distances[i] = md.rmsd(traj_aligned, traj_aligned, frame=i) + + for j in range(i + 1, traj.n_frames): + rmsd = calc_rmsd_2frames(traj.xyz[i], traj.xyz[j]) + distances[i][j] = rmsd + distances[j][i] = rmsd pbar.update(counter) counter += 1 pbar.finish() + # Finaly, we save the matrix if we want to load it again afterward print("Calculation ended - saving distance matrix") save_dist_mat(distances, args["select_rmsd"]) @@ -561,6 +589,9 @@ def onclick(event): plt.close(1) + + + def return_mapping_cluster(labels): """ DESCRIPTION @@ -580,7 +611,7 @@ def return_mapping_cluster(labels): clusters_list[cluster_num - 1].frames.append(i) # for DEBUG if cluster_num != clusters_list[cluster_num - 1].id: - print ("{0} - {0}".format(cluster_num, clusters_list[cluster_num - 1])) + print("{0} - {0}".format(cluster_num, clusters_list[cluster_num - 1])) sys.exit(1) for cluster in clusters_list: @@ -633,6 +664,7 @@ def auto_clustering(matrix): return (kIdx) + def create_cluster_table(traj, args): """ DESCRIPTION @@ -728,10 +760,10 @@ def write_representative_frame(traj, cluster, logname): cluster_num = cluster.id frame = cluster.representative size = cluster.size - #bugfix in 4.6.8 + # bugfix in 4.6.8 traj[frame].save_pdb("{}/C{}-f{}-s{}.pdb".format(logname, cluster_num, - frame+1, # +1 to get the 1 index based frame + frame + 1, # +1 to get the 1 index based frame size)) @@ -786,7 +818,7 @@ def plot_barplot(clusters_list, logname, size, traj, args): fig, ax = plt.subplots(figsize=(10, 1.5)) # get time if present - if traj.time.sum() < 0.0000005 or args["axis"].lower() == "frame" : + if traj.time.sum() < 0.0000005 or args["axis"].lower() == "frame": timeMin, timeMax = 0, np.shape(data)[1] plt.xlabel("Frame") @@ -874,7 +906,7 @@ def plot_hist(clusters_list, logname, colors_list): def plot_distmat(distances, logname): """ DESCRIPTION - + """ fig, ax = plt.subplots() @@ -1092,7 +1124,6 @@ def generate_graphs(clusters_list, output, size, linkage, cutoff, distances, tra plot_dendro(linkage, output, cutoff, colors_list, clusters_list) plot_hist(clusters_list, output, colors_list) - if (distances.shape[0] < args["limitmat"]): plot_distmat(distances, output) else: @@ -1185,10 +1216,10 @@ def Cluster_analysis_call(args): trajList.append(md.load_pdb(t)) else: trajList.append(md.load(t, - top=topfile,stride=args["stride"])) + top=topfile, stride=args["stride"])) traj = md.join(trajList) - #resting the timetable + # resting the timetable if traj.timestep > 0: traj.time = np.asarray(list(range(0, int(len(traj) * traj.timestep), int(traj.timestep)))) diff --git a/ttclust/version.py b/ttclust/version.py index e321fa0..29fd62a 100644 --- a/ttclust/version.py +++ b/ttclust/version.py @@ -1,2 +1 @@ -__version__ = '4.7.4' - +__version__ = '4.8.2'