from __future__ import absolute_import, division, print_function import iotbx.pdb from mmtbx import hydrogens from mmtbx import monomer_library import mmtbx.restraints from cctbx.array_family import flex import time from libtbx.utils import null_out m1_str = """\ CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 11 HG SER H 7 4.200 6.456 4.459 1.00 10.00 H """ m2_str = """\ CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 11 HG ASER H 7 4.200 6.456 4.459 0.50 10.00 H ATOM 11 DG BSER H 7 4.200 6.456 4.459 0.50 10.00 D """ m3_str = """ CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 6 OG ASER H 7 4.412 6.045 3.745 0.50 10.00 O ATOM 6 OG BSER H 7 2.515 4.664 3.823 0.50 10.00 O ATOM 0 HA SER H 7 4.173 3.050 4.984 1.00 10.00 H ATOM 0 HG ASER H 7 4.483 6.348 4.536 0.50 10.00 H ATOM 0 HG BSER H 7 2.253 4.558 4.625 0.50 10.00 H """ m4_str = """ CRYST1 8.942 9.538 9.274 90.00 90.00 90.00 P 1 ATOM 1 N THR H 21 6.000 3.103 5.518 1.00 10.00 N ATOM 2 CA THR H 21 5.114 4.258 5.439 1.00 10.00 C ATOM 3 C THR H 21 3.895 4.074 6.337 1.00 10.00 C ATOM 4 O THR H 21 3.236 3.035 6.301 1.00 10.00 O ATOM 5 CB THR H 21 4.646 4.511 3.992 1.00 10.00 C ATOM 6 OG1 THR H 21 5.786 4.660 3.137 1.00 10.00 O ATOM 7 CG2 THR H 21 3.792 5.769 3.916 1.00 10.00 C ATOM 8 H1 THR H 21 6.394 2.977 4.730 1.00 10.00 H ATOM 9 H2 THR H 21 6.620 3.247 6.140 1.00 10.00 H ATOM 10 H3 THR H 21 5.527 2.380 5.733 1.00 10.00 H ATOM 8 DG21 THR H 21 3.708 6.055 2.993 1.00 10.00 D ATOM 9 DG22 THR H 21 2.906 5.595 4.272 1.00 10.00 D ATOM 10 DG23 THR H 21 4.205 6.482 4.429 1.00 10.00 D """ m5_str = """ CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 1 7.561 4.409 2.370 1.00 10.00 N ATOM 2 CA SER H 1 6.281 4.192 3.051 1.00 10.00 C ATOM 3 C SER H 1 6.112 3.781 4.520 1.00 10.00 C ATOM 4 O SER H 1 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 1 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 1 6.473 3.250 2.923 1.00 10.00 H ATOM 7 OG ASER H 1 3.884 3.774 2.885 0.50 10.00 O ATOM 8 HG ASER H 1 3.729 4.456 3.369 0.50 10.00 H ATOM 9 OG BSER H 1 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 1 5.189 2.125 1.764 0.50 10.00 H ATOM 11 N THR H 2 5.397 4.602 5.281 1.00 10.00 N ATOM 12 CA THR H 2 5.161 4.328 6.694 1.00 10.00 C ATOM 13 C THR H 2 3.963 3.404 6.887 1.00 10.00 C ATOM 14 O THR H 2 4.113 2.257 7.310 1.00 10.00 O ATOM 15 CB THR H 2 4.938 5.627 7.495 1.00 10.00 C ATOM 16 OG1 THR H 2 4.686 5.308 8.869 1.00 10.00 O ATOM 17 CG2 THR H 2 3.757 6.410 6.935 1.00 10.00 C ATOM 18 DG21 THR H 2 3.891 6.587 5.991 1.00 10.00 D ATOM 19 DG22 THR H 2 2.937 5.904 7.048 1.00 10.00 D ATOM 20 DG23 THR H 2 3.670 7.255 7.403 1.00 10.00 D """ m6_str = """ CRYST1 4.870 17.281 23.045 90.00 90.00 90.00 P 21 21 21 ATOM 1 N PHE A 1 2.305 1.496 17.812 1.00 1.22 N ATOM 2 CA PHE A 1 1.374 2.648 17.647 1.00 1.07 C ATOM 3 C PHE A 1 2.067 3.806 16.938 1.00 1.09 C ATOM 4 O PHE A 1 3.294 3.909 16.951 1.00 1.16 O ATOM 5 CB PHE A 1 0.850 3.108 19.009 1.00 1.41 C ATOM 6 CG PHE A 1 1.930 3.539 19.961 1.00 1.13 C ATOM 7 CD1 PHE A 1 2.323 4.866 20.029 1.00 1.42 C ATOM 8 CD2 PHE A 1 2.552 2.618 20.787 1.00 1.48 C ATOM 9 CE1 PHE A 1 3.316 5.265 20.903 1.00 1.70 C ATOM 10 CE2 PHE A 1 3.546 3.011 21.663 1.00 1.44 C ATOM 11 CZ PHE A 1 3.928 4.336 21.721 1.00 1.76 C ATOM 12 H1 PHE A 1 2.118 1.070 18.571 1.00 1.40 H ATOM 13 H2 PHE A 1 2.210 0.937 17.126 1.00 1.40 H ATOM 14 H3 PHE A 1 3.143 1.794 17.838 1.00 1.40 H ATOM 15 HA PHE A 1 0.616 2.372 17.108 1.00 1.25 H ATOM 16 HB2 PHE A 1 0.254 3.862 18.877 1.00 1.49 H ATOM 17 HB3 PHE A 1 0.367 2.375 19.422 1.00 1.49 H ATOM 18 HD1 PHE A 1 1.914 5.495 19.480 1.00 1.59 H ATOM 19 HD2 PHE A 1 2.298 1.724 20.752 1.00 1.70 H ATOM 20 HE1 PHE A 1 3.572 6.158 20.941 1.00 1.89 H ATOM 21 HE2 PHE A 1 3.956 2.384 22.213 1.00 1.75 H ATOM 22 HZ PHE A 1 4.597 4.603 22.310 1.00 1.98 H ATOM 23 N PHE A 2 -0.321 5.485 15.641 1.00 1.12 N ATOM 24 CA PHE A 2 0.601 6.613 15.605 1.00 1.21 C ATOM 25 C PHE A 2 -0.083 7.886 16.091 1.00 1.63 C ATOM 26 O PHE A 2 -1.310 7.980 16.107 1.00 1.87 O ATOM 27 CB PHE A 2 1.137 6.817 14.186 1.00 1.37 C ATOM 28 CG PHE A 2 0.066 7.076 13.165 1.00 1.31 C ATOM 29 CD1 PHE A 2 -0.313 8.371 12.851 1.00 1.43 C ATOM 30 CD2 PHE A 2 -0.561 6.025 12.517 1.00 1.58 C ATOM 31 CE1 PHE A 2 -1.297 8.612 11.912 1.00 1.85 C ATOM 32 CE2 PHE A 2 -1.546 6.259 11.577 1.00 1.91 C ATOM 33 CZ PHE A 2 -1.914 7.555 11.274 1.00 1.83 C ATOM 34 OXT PHE A 2 0.576 8.850 16.480 1.00 1.73 O ATOM 35 H PHE A 2 0.025 4.742 15.380 1.00 1.22 H ATOM 36 HA PHE A 2 1.353 6.430 16.190 1.00 1.44 H ATOM 37 HB2 PHE A 2 1.738 7.579 14.186 1.00 1.52 H ATOM 38 HB3 PHE A 2 1.618 6.019 13.916 1.00 1.52 H ATOM 39 HD1 PHE A 2 0.100 9.087 13.278 1.00 1.62 H ATOM 40 HD2 PHE A 2 -0.316 5.150 12.718 1.00 1.67 H ATOM 41 HE1 PHE A 2 -1.544 9.485 11.709 1.00 2.06 H ATOM 42 HE2 PHE A 2 -1.960 5.545 11.149 1.00 2.14 H ATOM 43 HZ PHE A 2 -2.577 7.715 10.642 1.00 2.02 H """ m7_str = """ CRYST1 4.870 17.281 23.045 90.00 90.00 90.00 P 21 21 21 ATOM 45 O MOH B 1 4.618 8.936 19.345 1.00 1.81 O ATOM 44 C MOH B 1 5.441 7.889 19.813 1.00 2.23 C ATOM 46 H1 MOH B 1 5.160 7.047 19.406 1.00 2.30 H ATOM 47 H2 MOH B 1 6.369 8.073 19.573 1.00 2.30 H ATOM 48 H3 MOH B 1 5.363 7.822 20.784 1.00 2.30 H ATOM 49 HO MOH B 1 4.367 9.444 20.029 1.00 2.16 H """ m8_str = """ CRYST1 59.186 87.431 46.405 90.00 90.00 90.00 P 21 21 2 ATOM 2815 N ASP B 25 16.862 -16.381 -24.728 1.00 13.97 N ATOM 2816 CA ASP B 25 16.773 -16.667 -23.301 1.00 15.05 C ATOM 2817 DA ASP B 25 16.336 -15.824 -22.767 1.00 14.51 D ATOM 2818 CB ASP B 25 15.862 -17.877 -23.090 1.00 15.17 C ATOM 2819 DB2 ASP B 25 14.945 -17.731 -23.662 1.00 14.33 D ATOM 2820 CG ASP B 25 15.482 -18.081 -21.642 1.00 14.41 C ATOM 2821 OD2 ASP B 25 16.126 -17.476 -20.764 1.00 14.08 O ATOM 2822 OD1 ASP B 25 14.530 -18.848 -21.383 1.00 15.02 O ATOM 2823 C ASP B 25 18.154 -16.938 -22.706 1.00 14.49 C ATOM 2824 O ASP B 25 18.682 -18.044 -22.810 1.00 14.50 O ATOM 2828 HN BASP B 25 17.321 -17.116 -25.265 1.00 15.02 H ATOM 2829 HB1BASP B 25 16.379 -18.773 -23.430 1.00 14.52 H ATOM 2830 DD2BASP B 25 15.766 -17.709 -19.919 1.00 14.05 D END """ m9_str = """ CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 99 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 100 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 101 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 102 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 103 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 104 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 105 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 0 HA THR C 12 9.361 23.440 27.158 1.00 21.31 H ATOM 0 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H ATOM 0 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H ATOM 0 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H ATOM 0 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H ATOM 0 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H TER END """ m10_str = """ CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 106 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 107 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 108 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 109 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 110 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 111 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 112 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 113 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 0 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H ATOM 0 HA ILE C 13 7.213 23.314 26.329 1.00 21.71 H ATOM 0 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H ATOM 0 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H ATOM 0 HG13 ILE C 13 5.354 24.998 27.686 1.00 20.24 H ATOM 0 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H ATOM 0 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H ATOM 0 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H ATOM 0 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H ATOM 0 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H ATOM 0 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H TER END """ m11_str = """ CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 99 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 100 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 101 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 102 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 103 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 104 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 105 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 0 HA THR C 12 9.361 23.440 27.158 1.00 21.31 H ATOM 0 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H ATOM 0 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H ATOM 0 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H ATOM 0 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H ATOM 0 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H ATOM 106 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 107 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 108 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 109 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 110 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 111 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 112 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 113 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 0 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H ATOM 0 HA ILE C 13 7.213 23.314 26.329 1.00 21.71 H ATOM 0 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H ATOM 0 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H ATOM 0 HG13 ILE C 13 5.354 24.998 27.686 1.00 20.24 H ATOM 0 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H ATOM 0 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H ATOM 0 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H ATOM 0 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H ATOM 0 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H ATOM 0 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H TER END """ m12_str = """\ CRYST1 9.756 9.585 9.568 90.00 90.00 90.00 P 1 ATOM 10 HB3 SER H 7 2.966 4.730 3.887 1.00 10.00 H ATOM 1 N SER H 7 4.184 4.600 6.227 1.00 10.00 N ATOM 6 OG SER H 7 4.412 6.045 3.745 1.00 10.00 O ATOM 3 C SER H 7 6.049 3.863 4.811 1.00 10.00 C ATOM 5 CB SER H 7 3.931 4.713 3.791 1.00 10.00 C ATOM 8 HA SER H 7 4.176 3.049 4.965 1.00 10.00 H ATOM 4 O SER H 7 6.790 4.650 5.400 1.00 10.00 O ATOM 9 HB2 SER H 7 4.173 4.263 2.966 1.00 10.00 H ATOM 2 CA SER H 7 4.535 3.950 4.970 1.00 10.00 C ATOM 11 HG SER H 7 4.200 6.456 4.459 1.00 10.00 H """ m13_str = """ CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 8 HG ASER H 7 3.729 4.456 3.369 0.50 10.00 H ATOM 4 O SER H 7 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 7 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 7 6.473 3.250 2.923 1.00 10.00 H ATOM 2 CA SER H 7 6.281 4.192 3.051 1.00 10.00 C ATOM 7 OG ASER H 7 3.884 3.774 2.885 0.50 10.00 O ATOM 1 N SER H 7 7.561 4.409 2.370 1.00 10.00 N ATOM 9 OG BSER H 7 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 7 5.189 2.125 1.764 0.50 10.00 H ATOM 3 C SER H 7 6.112 3.781 4.520 1.00 10.00 C ATOM 19 DG22 THR H 8 2.937 5.904 7.048 1.00 10.00 D ATOM 11 N THR H 8 5.397 4.602 5.281 1.00 10.00 N ATOM 16 OG1 THR H 8 4.686 5.308 8.869 1.00 10.00 O ATOM 13 C THR H 8 3.963 3.404 6.887 1.00 10.00 C ATOM 15 CB THR H 8 4.938 5.627 7.495 1.00 10.00 C ATOM 17 CG2 THR H 8 3.757 6.410 6.935 1.00 10.00 C ATOM 14 O THR H 8 4.113 2.257 7.310 1.00 10.00 O ATOM 18 DG21 THR H 8 3.891 6.587 5.991 1.00 10.00 D ATOM 12 CA THR H 8 5.161 4.328 6.694 1.00 10.00 C ATOM 20 DG23 THR H 8 3.670 7.255 7.403 1.00 10.00 D """ m14_str = """ CRYST1 13.051 13.521 12.472 90.00 90.00 90.00 P 1 HETATM 875 C1 IPA A 117 5.585 5.769 5.650 1.00 56.50 C HETATM 876 C2 IPA A 117 6.580 6.709 6.074 1.00 57.10 C HETATM 877 C3 IPA A 117 5.961 7.904 6.698 1.00 57.31 C HETATM 878 O2 IPA A 117 7.451 6.016 6.974 1.00 57.41 O HETATM 0 HO2 IPA A 117 8.051 6.539 7.243 1.00 57.41 H HETATM 0 H33 IPA A 117 5.379 8.340 6.056 1.00 57.31 H HETATM 0 H32 IPA A 117 5.443 7.633 7.472 1.00 57.31 H HETATM 0 H31 IPA A 117 6.656 8.521 6.975 1.00 57.31 H HETATM 0 H2 IPA A 117 7.085 7.045 5.317 1.00 57.10 H HETATM 0 H13 IPA A 117 5.064 5.482 6.416 1.00 56.50 H HETATM 0 H12 IPA A 117 5.000 6.188 5.000 1.00 56.50 H HETATM 0 H11 IPA A 117 6.017 5.000 5.247 1.00 56.50 H TER END """ m5_str_HD_rotated = """ CRYST1 19.756 19.585 19.568 90.00 90.00 90.00 P 1 ATOM 1 N SER H 7 7.561 4.409 2.370 1.00 10.00 N ATOM 2 CA SER H 7 6.281 4.192 3.051 1.00 10.00 C ATOM 3 C SER H 7 6.112 3.781 4.520 1.00 10.00 C ATOM 4 O SER H 7 6.620 2.744 4.947 1.00 10.00 O ATOM 5 CB SER H 7 5.067 3.972 2.131 1.00 10.00 C ATOM 6 HA SER H 7 6.473 3.250 2.923 1.00 10.00 H ATOM 7 OG ASER H 7 3.884 3.774 2.885 0.50 10.00 O ATOM 8 HG ASER H 7 3.210 4.055 2.449 0.50 10.00 H ATOM 9 OG BSER H 7 5.247 2.836 1.302 0.50 10.00 O ATOM 10 HG BSER H 7 5.379 3.079 0.498 0.50 10.00 H ATOM 11 N THR H 8 5.397 4.602 5.281 1.00 10.00 N ATOM 12 CA THR H 8 5.161 4.328 6.694 1.00 10.00 C ATOM 13 C THR H 8 3.963 3.404 6.887 1.00 10.00 C ATOM 14 O THR H 8 4.113 2.257 7.310 1.00 10.00 O ATOM 15 CB THR H 8 4.938 5.627 7.495 1.00 10.00 C ATOM 16 OG1 THR H 8 4.686 5.308 8.869 1.00 10.00 O ATOM 17 CG2 THR H 8 3.757 6.410 6.935 1.00 10.00 C ATOM 18 DG21 THR H 8 3.078 5.801 6.606 1.00 10.00 D ATOM 19 DG22 THR H 8 3.370 6.971 7.626 1.00 10.00 D ATOM 20 DG23 THR H 8 4.053 6.974 6.204 1.00 10.00 D """ exercise_02_str = """ CRYST1 26.468 33.148 34.654 90.00 90.00 90.00 P 1 ATOM 1 N PRO A 1 14.232 25.725 10.396 1.00 20.59 N ATOM 2 CA PRO A 1 15.656 25.573 10.083 1.00 20.69 C ATOM 3 CB PRO A 1 15.798 26.331 8.761 1.00 22.63 C ATOM 4 CG PRO A 1 14.742 27.375 8.819 1.00 21.05 C ATOM 5 CD PRO A 1 13.588 26.749 9.553 1.00 21.65 C ATOM 6 C PRO A 1 16.549 26.194 11.163 1.00 20.54 C ATOM 7 O PRO A 1 16.890 27.370 11.033 1.00 20.15 O ATOM 8 H2 PRO A 1 14.131 25.778 11.248 1.00 20.59 H std ATOM 9 H3 PRO A 1 13.995 24.943 10.127 1.00 20.59 H std ATOM 10 HA PRO A 1 15.881 24.641 9.935 1.00 20.69 H std ATOM 11 HB2 PRO A 1 16.680 26.729 8.691 1.00 22.63 H std ATOM 12 HB3 PRO A 1 15.638 25.725 8.020 1.00 22.63 H std ATOM 13 HG2 PRO A 1 15.075 28.148 9.302 1.00 21.05 H std ATOM 14 HG3 PRO A 1 14.480 27.622 7.918 1.00 21.05 H std ATOM 15 HD2 PRO A 1 13.141 27.409 10.106 1.00 21.65 H std ATOM 16 HD3 PRO A 1 12.974 26.334 8.927 1.00 21.65 H std ATOM 17 N CYS A 2 16.920 25.451 12.208 1.00 19.39 N ATOM 18 CA CYS A 2 16.531 24.056 12.415 1.00 18.94 C ATOM 19 C CYS A 2 16.244 23.839 13.900 1.00 20.59 C ATOM 20 O CYS A 2 16.957 24.403 14.730 1.00 19.50 O ATOM 21 H CYS A 2 17.421 25.751 12.839 1.00 19.39 H std ATOM 22 HA CYS A 2 15.742 23.845 11.891 1.00 18.94 H std ATOM 23 CB CYS A 2 17.623 23.101 11.929 1.00 20.00 C ATOM 24 SG CYS A 2 17.898 23.129 10.143 1.00 20.00 S ATOM 0 HB2 CYS A 2 18.454 23.323 12.377 1.00 20.00 H new ATOM 0 HB3 CYS A 2 17.390 22.198 12.195 1.00 20.00 H new ATOM 0 HG CYS A 2 18.769 22.353 9.860 1.00 20.00 H new ATOM 25 N ILE A 3 15.232 23.049 14.280 1.00 18.74 N ATOM 26 CA ILE A 3 14.277 22.348 13.402 1.00 17.42 C ATOM 27 CB ILE A 3 13.316 23.325 12.664 1.00 18.24 C ATOM 28 CG1 ILE A 3 12.907 24.472 13.592 1.00 18.08 C ATOM 29 CG2 ILE A 3 12.088 22.576 12.161 1.00 17.65 C ATOM 30 CD1 ILE A 3 11.879 25.414 12.996 1.00 18.72 C ATOM 31 C ILE A 3 14.903 21.352 12.416 1.00 17.75 C ATOM 32 O ILE A 3 15.097 21.655 11.238 1.00 17.97 O ATOM 33 H ILE A 3 15.069 22.892 15.110 1.00 18.74 H std ATOM 34 HA ILE A 3 13.711 21.816 13.984 1.00 17.42 H std ATOM 35 HB ILE A 3 13.760 23.703 11.889 1.00 18.24 H std ATOM 36 HG12 ILE A 3 12.530 24.098 14.404 1.00 18.08 H std ATOM 37 HG13 ILE A 3 13.693 24.998 13.807 1.00 18.08 H std ATOM 38 HG21 ILE A 3 11.575 23.159 11.581 1.00 17.65 H std ATOM 39 HG22 ILE A 3 12.374 21.792 11.666 1.00 17.65 H std ATOM 40 HG23 ILE A 3 11.550 22.307 12.922 1.00 17.65 H std ATOM 41 HD11 ILE A 3 11.824 26.210 13.548 1.00 18.72 H std ATOM 42 HD12 ILE A 3 12.153 25.653 12.097 1.00 18.72 H std ATOM 43 HD13 ILE A 3 11.018 24.969 12.971 1.00 18.72 H std ATOM 44 N THR A 4 15.190 20.152 12.916 1.00 16.98 N ATOM 45 CA THR A 4 15.689 19.051 12.095 1.00 18.61 C ATOM 46 CB THR A 4 17.201 18.838 12.300 1.00 18.25 C ATOM 47 OG1 THR A 4 17.928 19.919 11.704 1.00 18.31 O ATOM 48 CG2 THR A 4 17.655 17.530 11.668 1.00 18.01 C ATOM 49 C THR A 4 14.963 17.756 12.477 1.00 17.76 C ATOM 50 O THR A 4 15.199 17.248 13.574 1.00 16.77 O ATOM 51 H THR A 4 15.101 19.947 13.746 1.00 16.98 H std ATOM 52 HA THR A 4 15.554 19.265 11.159 1.00 18.61 H std ATOM 53 HB THR A 4 17.396 18.804 13.250 1.00 18.25 H std ATOM 54 HG1 THR A 4 17.765 19.954 10.881 1.00 18.31 H std ATOM 55 HG21 THR A 4 18.614 17.550 11.524 1.00 18.01 H std ATOM 56 HG22 THR A 4 17.443 16.784 12.250 1.00 18.01 H std ATOM 57 HG23 THR A 4 17.214 17.403 10.814 1.00 18.01 H std ATOM 58 N LEU A 5 14.092 17.196 11.629 1.00 16.14 N ATOM 59 CA LEU A 5 13.724 17.691 10.292 1.00 17.00 C ATOM 60 CB LEU A 5 12.978 19.035 10.373 1.00 16.17 C ATOM 61 CG LEU A 5 11.564 19.020 10.967 1.00 16.47 C ATOM 62 CD1 LEU A 5 11.570 18.554 12.417 1.00 16.13 C ATOM 63 CD2 LEU A 5 10.630 18.155 10.130 1.00 17.36 C ATOM 64 C LEU A 5 14.894 17.771 9.296 1.00 17.30 C ATOM 65 O LEU A 5 15.227 18.857 8.821 1.00 18.08 O ATOM 66 H LEU A 5 13.670 16.472 11.824 1.00 16.14 H std ATOM 67 HA LEU A 5 13.089 17.062 9.915 1.00 17.00 H std ATOM 68 HB2 LEU A 5 13.493 19.660 10.907 1.00 16.17 H std ATOM 69 HB3 LEU A 5 12.893 19.384 9.472 1.00 16.17 H std ATOM 70 HG LEU A 5 11.214 19.924 10.953 1.00 16.47 H std ATOM 71 HD11 LEU A 5 10.724 18.793 12.827 1.00 16.13 H std ATOM 72 HD12 LEU A 5 11.687 17.591 12.441 1.00 16.13 H std ATOM 73 HD13 LEU A 5 12.298 18.991 12.886 1.00 16.13 H std ATOM 74 HD21 LEU A 5 9.717 18.298 10.426 1.00 17.36 H std ATOM 75 HD22 LEU A 5 10.718 18.408 9.198 1.00 17.36 H std ATOM 76 HD23 LEU A 5 10.872 17.223 10.244 1.00 17.36 H std ATOM 77 N TRP A 6 15.507 16.634 8.960 1.00 16.90 N ATOM 78 CA TRP A 6 15.125 15.315 9.469 1.00 17.53 C ATOM 79 CB TRP A 6 15.441 14.230 8.431 1.00 17.50 C ATOM 80 CG TRP A 6 16.901 14.093 8.068 1.00 18.12 C ATOM 81 CD1 TRP A 6 17.948 14.834 8.543 1.00 18.89 C ATOM 82 CD2 TRP A 6 17.467 13.151 7.147 1.00 18.05 C ATOM 83 NE1 TRP A 6 19.125 14.411 7.976 1.00 18.60 N ATOM 84 CE2 TRP A 6 18.857 13.379 7.115 1.00 20.37 C ATOM 85 CE3 TRP A 6 16.932 12.136 6.347 1.00 19.14 C ATOM 86 CZ2 TRP A 6 19.719 12.631 6.315 1.00 19.76 C ATOM 87 CZ3 TRP A 6 17.789 11.395 5.553 1.00 18.94 C ATOM 88 CH2 TRP A 6 19.167 11.646 5.544 1.00 18.61 C ATOM 89 C TRP A 6 15.823 14.992 10.787 1.00 18.02 C ATOM 90 O TRP A 6 15.469 14.030 11.469 1.00 17.00 O ATOM 91 H TRP A 6 16.169 16.606 8.412 1.00 16.90 H std ATOM 92 HA TRP A 6 14.168 15.277 9.623 1.00 17.53 H std ATOM 93 HB2 TRP A 6 15.146 13.375 8.781 1.00 17.50 H std ATOM 94 HB3 TRP A 6 14.955 14.432 7.616 1.00 17.50 H std ATOM 95 HD1 TRP A 6 17.873 15.524 9.161 1.00 18.89 H std ATOM 96 HE1 TRP A 6 19.903 14.741 8.135 1.00 18.60 H std ATOM 97 HE3 TRP A 6 16.018 11.964 6.348 1.00 19.14 H std ATOM 98 HZ2 TRP A 6 20.634 12.795 6.307 1.00 19.76 H std ATOM 99 HZ3 TRP A 6 17.445 10.718 5.017 1.00 18.94 H std ATOM 100 HH2 TRP A 6 19.719 11.132 5.000 1.00 18.61 H std TER 101 TRP A 6 ATOM 102 N LYS B 7 16.104 11.520 14.704 1.00 18.31 N ATOM 103 CA LYS B 7 16.294 11.108 16.089 1.00 18.17 C ATOM 104 CB LYS B 7 17.578 11.718 16.655 1.00 17.67 C ATOM 105 CG LYS B 7 18.833 11.386 15.859 1.00 19.54 C ATOM 106 CD LYS B 7 19.123 9.893 15.862 1.00 20.73 C ATOM 107 CE LYS B 7 20.411 9.576 15.119 1.00 22.48 C ATOM 108 NZ LYS B 7 20.711 8.117 15.116 1.00 24.00 N ATOM 109 C LYS B 7 15.100 11.526 16.941 1.00 16.04 C ATOM 110 O LYS B 7 15.263 11.950 18.085 1.00 16.51 O ATOM 111 HA LYS B 7 16.370 10.142 16.129 1.00 18.17 H std ATOM 112 HB2 LYS B 7 17.484 12.683 16.668 1.00 17.67 H std ATOM 113 HB3 LYS B 7 17.708 11.389 17.558 1.00 17.67 H std ATOM 114 HG2 LYS B 7 18.713 11.670 14.939 1.00 19.54 H std ATOM 115 HG3 LYS B 7 19.592 11.843 16.254 1.00 19.54 H std ATOM 116 HD2 LYS B 7 19.217 9.586 16.777 1.00 20.73 H std ATOM 117 HD3 LYS B 7 18.397 9.423 15.423 1.00 20.73 H std ATOM 118 HE2 LYS B 7 20.327 9.869 14.198 1.00 22.48 H std ATOM 119 HE3 LYS B 7 21.149 10.035 15.550 1.00 22.48 H std ATOM 120 HZ1 LYS B 7 21.469 7.964 14.676 1.00 24.00 H std ATOM 121 HZ2 LYS B 7 20.797 7.824 15.952 1.00 24.00 H std ATOM 122 HZ3 LYS B 7 20.050 7.672 14.720 1.00 24.00 H std ATOM 123 N TYR B 8 13.905 11.402 16.370 1.00 16.27 N ATOM 124 CA TYR B 8 12.667 11.763 17.057 1.00 16.41 C ATOM 125 C TYR B 8 12.691 13.213 17.539 1.00 17.10 C ATOM 126 O TYR B 8 12.799 13.464 18.740 1.00 18.90 O ATOM 127 CB TYR B 8 12.416 10.823 18.239 1.00 20.00 C ATOM 128 CG TYR B 8 12.300 9.367 17.847 1.00 20.00 C ATOM 129 CD1 TYR B 8 11.070 8.814 17.514 1.00 20.00 C ATOM 130 CD2 TYR B 8 13.419 8.547 17.809 1.00 20.00 C ATOM 131 CE1 TYR B 8 10.959 7.484 17.155 1.00 20.00 C ATOM 132 CE2 TYR B 8 13.317 7.216 17.451 1.00 20.00 C ATOM 133 CZ TYR B 8 12.085 6.690 17.125 1.00 20.00 C ATOM 134 OH TYR B 8 11.979 5.365 16.768 1.00 20.00 O ATOM 135 H TYR B 8 13.782 11.106 15.572 1.00 16.27 H std ATOM 136 HA TYR B 8 11.924 11.664 16.441 1.00 16.41 H std ATOM 137 HB2 TYR B 8 13.148 10.901 18.870 1.00 20.00 H std ATOM 138 HB3 TYR B 8 11.585 11.079 18.669 1.00 20.00 H std ATOM 139 HD1 TYR B 8 10.308 9.347 17.534 1.00 20.00 H std ATOM 140 HD2 TYR B 8 14.251 8.899 18.028 1.00 20.00 H std ATOM 141 HE1 TYR B 8 10.129 7.127 16.935 1.00 20.00 H std ATOM 142 HE2 TYR B 8 14.076 6.678 17.430 1.00 20.00 H std ATOM 143 HH TYR B 8 12.735 5.000 16.791 1.00 20.00 H std ATOM 144 N PRO B 9 12.608 14.170 16.597 1.00 16.48 N ATOM 145 CA PRO B 9 12.577 15.606 16.896 1.00 17.55 C ATOM 146 CB PRO B 9 12.059 16.223 15.593 1.00 16.00 C ATOM 147 CG PRO B 9 12.367 15.223 14.516 1.00 15.64 C ATOM 148 CD PRO B 9 12.758 13.918 15.153 1.00 16.47 C ATOM 149 C PRO B 9 11.635 15.961 18.044 1.00 18.40 C ATOM 150 O PRO B 9 10.513 15.458 18.098 1.00 17.31 O ATOM 151 HA PRO B 9 13.468 15.939 17.085 1.00 17.55 H std ATOM 152 HB2 PRO B 9 11.102 16.368 15.660 1.00 16.00 H std ATOM 153 HB3 PRO B 9 12.520 17.059 15.424 1.00 16.00 H std ATOM 154 HG2 PRO B 9 11.578 15.100 13.966 1.00 15.64 H std ATOM 155 HG3 PRO B 9 13.099 15.559 13.975 1.00 15.64 H std ATOM 156 HD2 PRO B 9 12.154 13.216 14.863 1.00 16.47 H std ATOM 157 HD3 PRO B 9 13.680 13.702 14.943 1.00 16.47 H std ATOM 158 N LEU B 10 12.094 16.821 18.947 1.00 20.07 N ATOM 159 CA LEU B 10 11.289 17.237 20.089 1.00 19.87 C ATOM 160 CB LEU B 10 11.231 16.120 21.134 1.00 18.03 C ATOM 161 CG LEU B 10 10.403 16.407 22.389 1.00 20.45 C ATOM 162 CD1 LEU B 10 8.948 16.673 22.031 1.00 19.06 C ATOM 163 CD2 LEU B 10 10.511 15.252 23.373 1.00 20.13 C ATOM 164 C LEU B 10 11.859 18.506 20.713 1.00 19.53 C ATOM 165 O LEU B 10 12.918 18.479 21.340 1.00 21.35 O ATOM 166 H LEU B 10 12.875 17.180 18.921 1.00 20.07 H std ATOM 167 HA LEU B 10 10.385 17.425 19.791 1.00 19.87 H std ATOM 168 HB2 LEU B 10 10.855 15.330 20.715 1.00 18.03 H std ATOM 169 HB3 LEU B 10 12.137 15.929 21.424 1.00 18.03 H std ATOM 170 HG LEU B 10 10.752 17.200 22.824 1.00 20.45 H std ATOM 171 HD11 LEU B 10 8.432 16.749 22.849 1.00 19.06 H std ATOM 172 HD12 LEU B 10 8.892 17.500 21.528 1.00 19.06 H std ATOM 173 HD13 LEU B 10 8.614 15.935 21.497 1.00 19.06 H std ATOM 174 HD21 LEU B 10 9.980 15.456 24.159 1.00 20.13 H std ATOM 175 HD22 LEU B 10 10.180 14.445 22.950 1.00 20.13 H std ATOM 176 HD23 LEU B 10 11.441 15.137 23.623 1.00 20.13 H std ATOM 177 N VAL B 11 11.150 19.617 20.535 1.00 20.16 N ATOM 178 CA VAL B 11 11.583 20.898 21.081 1.00 18.60 C ATOM 179 CB VAL B 11 10.740 22.063 20.522 1.00 19.39 C ATOM 180 CG1 VAL B 11 9.284 21.932 20.952 1.00 18.61 C ATOM 181 CG2 VAL B 11 10.853 22.120 19.005 1.00 19.71 C ATOM 182 C VAL B 11 11.486 20.900 22.603 1.00 19.78 C ATOM 183 O VAL B 11 12.498 20.808 23.299 1.00 20.36 O ATOM 184 H VAL B 11 10.410 19.654 20.098 1.00 20.16 H std ATOM 185 HA VAL B 11 12.509 21.051 20.837 1.00 18.60 H std ATOM 186 HB VAL B 11 11.083 22.898 20.878 1.00 19.39 H std ATOM 187 HG11 VAL B 11 8.747 22.553 20.435 1.00 18.61 H std ATOM 188 HG12 VAL B 11 8.984 21.024 20.791 1.00 18.61 H std ATOM 189 HG13 VAL B 11 9.210 22.140 21.897 1.00 18.61 H std ATOM 190 HG21 VAL B 11 10.356 22.887 18.681 1.00 19.71 H std ATOM 191 HG22 VAL B 11 11.788 22.204 18.762 1.00 19.71 H std ATOM 192 HG23 VAL B 11 10.485 21.305 18.630 1.00 19.71 H std TER 193 VAL B 11 ATOM 194 N THR C 12 9.083 21.642 26.327 1.00 20.97 N ATOM 195 CA THR C 12 9.725 22.948 26.407 1.00 21.31 C ATOM 196 CB THR C 12 11.241 22.810 26.634 1.00 20.73 C ATOM 197 OG1 THR C 12 11.823 22.052 25.565 1.00 23.32 O ATOM 198 CG2 THR C 12 11.523 22.114 27.957 1.00 21.87 C ATOM 199 C THR C 12 9.495 23.750 25.125 1.00 20.19 C ATOM 200 O THR C 12 10.403 23.870 24.304 1.00 21.54 O ATOM 201 HA THR C 12 9.361 23.441 27.159 1.00 21.31 H std ATOM 202 HB THR C 12 11.645 23.691 26.660 1.00 20.73 H std ATOM 203 HG1 THR C 12 11.728 22.460 24.837 1.00 23.32 H std ATOM 204 HG21 THR C 12 12.480 22.046 28.098 1.00 21.87 H std ATOM 205 HG22 THR C 12 11.132 22.619 28.687 1.00 21.87 H std ATOM 206 HG23 THR C 12 11.141 21.222 27.951 1.00 21.87 H std ATOM 207 N ILE C 13 8.293 24.298 24.942 1.00 20.53 N ATOM 208 CA ILE C 13 7.196 24.182 25.901 1.00 21.71 C ATOM 209 CB ILE C 13 7.277 25.278 26.988 1.00 21.47 C ATOM 210 CG1 ILE C 13 6.236 25.036 28.086 1.00 20.24 C ATOM 211 CG2 ILE C 13 7.086 26.658 26.373 1.00 20.55 C ATOM 212 CD1 ILE C 13 6.447 23.754 28.867 1.00 20.37 C ATOM 213 C ILE C 13 5.861 24.302 25.175 1.00 21.07 C ATOM 214 O ILE C 13 5.000 23.429 25.290 1.00 22.22 O ATOM 215 H ILE C 13 8.085 24.758 24.246 1.00 20.53 H std ATOM 216 HA ILE C 13 7.213 23.312 26.330 1.00 21.71 H std ATOM 217 HB ILE C 13 8.158 25.248 27.392 1.00 21.47 H std ATOM 218 HG12 ILE C 13 6.276 25.772 28.716 1.00 20.24 H std ATOM 219 HG13 ILE C 13 5.353 24.998 27.686 1.00 20.24 H std ATOM 220 HG21 ILE C 13 7.378 27.329 27.009 1.00 20.55 H std ATOM 221 HG22 ILE C 13 7.615 26.720 25.562 1.00 20.55 H std ATOM 222 HG23 ILE C 13 6.147 26.787 26.165 1.00 20.55 H std ATOM 223 HD11 ILE C 13 5.881 23.770 29.654 1.00 20.37 H std ATOM 224 HD12 ILE C 13 6.211 22.998 28.306 1.00 20.37 H std ATOM 225 HD13 ILE C 13 7.378 23.695 29.131 1.00 20.37 H std TER 226 ILE C 13 END """ m15_str=""" CRYST1 94.040 99.520 102.470 90.00 90.00 90.00 I 2 2 2 8 ATOM 1132 N ARG A 74 -19.326 -37.600 -34.577 1.00 26.20 N ATOM 1133 CA ARG A 74 -18.130 -37.395 -33.759 1.00 25.89 C ATOM 1134 C ARG A 74 -18.042 -35.939 -33.320 1.00 24.08 C ATOM 1135 O ARG A 74 -17.750 -35.641 -32.160 1.00 23.39 O ATOM 1136 CB ARG A 74 -16.849 -37.735 -34.533 1.00 28.75 C ATOM 1137 CG ARG A 74 -16.608 -39.205 -34.790 1.00 33.03 C ATOM 1138 CD ARG A 74 -15.231 -39.442 -35.435 1.00 36.08 C ATOM 1139 NE ARG A 74 -14.118 -39.145 -34.528 1.00 37.90 N ATOM 1140 CZ ARG A 74 -13.275 -38.122 -34.667 1.00 38.74 C ATOM 1141 NH1 ARG A 74 -13.430 -37.239 -35.652 1.00 38.21 N ATOM 1142 NH2 ARG A 74 -12.270 -37.980 -33.806 1.00 38.01 N ATOM 1143 D ARG A 74 -19.235 -37.934 -35.490 0.81 26.33 D ATOM 1144 HA ARG A 74 -18.194 -38.026 -32.882 1.00 26.28 H ATOM 1145 HB2 ARG A 74 -16.885 -37.231 -35.488 1.00 29.24 H ATOM 1146 HB3 ARG A 74 -16.006 -37.351 -33.972 1.00 28.50 H ATOM 1147 HG2 ARG A 74 -16.657 -39.745 -33.856 1.00 33.30 H ATOM 1148 HG3 ARG A 74 -17.373 -39.565 -35.457 1.00 32.25 H ATOM 1149 HD2 ARG A 74 -15.163 -40.473 -35.726 1.00 36.76 H ATOM 1150 HD3 ARG A 74 -15.142 -38.814 -36.306 1.00 36.58 H ATOM 1151 DE ARG A 74 -13.981 -39.762 -33.774 0.24 37.60 D ATOM 1152 DH11 ARG A 74 -14.186 -37.340 -36.302 0.17 38.08 D ATOM 1153 DH12 ARG A 74 -12.793 -36.467 -35.747 1.00 36.47 D ATOM 1154 DH21 ARG A 74 -11.634 -37.223 -33.911 0.05 38.56 D ATOM 1155 DH22 ARG A 74 -12.148 -38.635 -33.057 0.77 39.36 D END """ m16_str=""" CRYST1 94.040 99.520 102.470 90.00 90.00 90.00 I 2 2 2 8 ATOM 1110 N ALA A 73 -21.444 -37.009 -36.391 1.00 28.60 N ATOM 1111 CA ALA A 73 -21.705 -37.562 -35.064 1.00 30.00 C ATOM 1112 C ALA A 73 -20.540 -37.326 -34.112 1.00 27.41 C ATOM 1113 O ALA A 73 -20.742 -36.891 -32.978 1.00 28.01 O ATOM 1132 N ARG A 74 -19.326 -37.600 -34.577 1.00 26.20 N ATOM 1133 CA ARG A 74 -18.130 -37.395 -33.759 1.00 25.89 C ATOM 1134 C ARG A 74 -18.042 -35.939 -33.320 1.00 24.08 C ATOM 1135 O ARG A 74 -17.750 -35.641 -32.160 1.00 23.39 O ATOM 1136 CB ARG A 74 -16.849 -37.735 -34.533 1.00 28.75 C ATOM 1137 CG ARG A 74 -16.608 -39.205 -34.790 1.00 33.03 C ATOM 1138 CD ARG A 74 -15.231 -39.442 -35.435 1.00 36.08 C ATOM 1139 NE ARG A 74 -14.118 -39.145 -34.528 1.00 37.90 N ATOM 1140 CZ ARG A 74 -13.275 -38.122 -34.667 1.00 38.74 C ATOM 1141 NH1 ARG A 74 -13.430 -37.239 -35.652 1.00 38.21 N ATOM 1142 NH2 ARG A 74 -12.270 -37.980 -33.806 1.00 38.01 N ATOM 1143 D ARG A 74 -19.235 -37.934 -35.490 0.81 26.33 D ATOM 1144 HA ARG A 74 -18.194 -38.026 -32.882 1.00 26.28 H ATOM 1145 HB2 ARG A 74 -16.885 -37.231 -35.488 1.00 29.24 H ATOM 1146 HB3 ARG A 74 -16.006 -37.351 -33.972 1.00 28.50 H ATOM 1147 HG2 ARG A 74 -16.657 -39.745 -33.856 1.00 33.30 H ATOM 1148 HG3 ARG A 74 -17.373 -39.565 -35.457 1.00 32.25 H ATOM 1149 HD2 ARG A 74 -15.163 -40.473 -35.726 1.00 36.76 H ATOM 1150 HD3 ARG A 74 -15.142 -38.814 -36.306 1.00 36.58 H ATOM 1151 DE ARG A 74 -13.981 -39.762 -33.774 0.24 37.60 D ATOM 1152 DH11 ARG A 74 -14.186 -37.340 -36.302 0.17 38.08 D ATOM 1153 DH12 ARG A 74 -12.793 -36.467 -35.747 1.00 36.47 D ATOM 1154 DH21 ARG A 74 -11.634 -37.223 -33.911 0.05 38.56 D ATOM 1155 DH22 ARG A 74 -12.148 -38.635 -33.057 0.77 39.36 D ATOM 1156 N PHE A 75 -18.266 -35.038 -34.269 1.00 21.63 N ATOM 1157 CA PHE A 75 -18.198 -33.602 -34.011 1.00 21.44 C ATOM 1158 C PHE A 75 -19.269 -33.200 -32.988 1.00 22.63 C ATOM 1159 O PHE A 75 -18.978 -32.496 -32.021 1.00 21.77 O END """ m17_str=""" CRYST1 94.040 99.520 102.470 90.00 90.00 90.00 I 2 2 2 8 ATOM 1132 N ARG A 74 -19.326 -37.600 -34.577 1.00 26.20 N ATOM 1133 CA ARG A 74 -18.130 -37.395 -33.759 1.00 25.89 C ATOM 1134 C ARG A 74 -18.042 -35.939 -33.320 1.00 24.08 C ATOM 1135 O ARG A 74 -17.750 -35.641 -32.160 1.00 23.39 O ATOM 1136 CB ARG A 74 -16.849 -37.735 -34.533 1.00 28.75 C ATOM 1137 CG ARG A 74 -16.608 -39.205 -34.790 1.00 33.03 C ATOM 1138 CD ARG A 74 -15.231 -39.442 -35.435 1.00 36.08 C ATOM 1139 NE ARG A 74 -14.118 -39.145 -34.528 1.00 37.90 N ATOM 1140 CZ ARG A 74 -13.275 -38.122 -34.667 1.00 38.74 C ATOM 1141 NH1 ARG A 74 -13.430 -37.239 -35.652 1.00 38.21 N ATOM 1142 NH2 ARG A 74 -12.270 -37.980 -33.806 1.00 38.01 N ATOM 1143 D ARG A 74 -19.235 -37.934 -35.490 0.81 26.33 D ATOM 1144 HA ARG A 74 -18.194 -38.026 -32.882 1.00 26.28 H ATOM 1145 HB2 ARG A 74 -16.885 -37.231 -35.488 1.00 29.24 H ATOM 1146 HB3 ARG A 74 -16.006 -37.351 -33.972 1.00 28.50 H ATOM 1147 HG2 ARG A 74 -16.657 -39.745 -33.856 1.00 33.30 H ATOM 1148 HG3 ARG A 74 -17.373 -39.565 -35.457 1.00 32.25 H ATOM 1149 HD2 ARG A 74 -15.163 -40.473 -35.726 1.00 36.76 H ATOM 1150 HD3 ARG A 74 -15.142 -38.814 -36.306 1.00 36.58 H ATOM 1151 DE ARG A 74 -13.981 -39.762 -33.774 0.24 37.60 D ATOM 1152 DH11 ARG A 74 -14.186 -37.340 -36.302 0.17 38.08 D ATOM 1153 DH12 ARG A 74 -12.793 -36.467 -35.747 1.00 36.47 D ATOM 1154 DH21 ARG A 74 -11.634 -37.223 -33.911 0.05 38.56 D ATOM 1155 DH22 ARG A 74 -12.148 -38.635 -33.057 0.77 39.36 D ATOM 1156 N ALA A 75 -18.266 -35.038 -34.269 1.00 21.63 N ATOM 1157 CA ALA A 75 -18.198 -33.602 -34.011 1.00 21.44 C ATOM 1158 C ALA A 75 -19.269 -33.200 -32.988 1.00 22.63 C ATOM 1159 O ALA A 75 -18.978 -32.496 -32.021 1.00 21.77 O END """ m18_str=""" CRYST1 94.040 99.520 102.470 90.00 90.00 90.00 I 2 2 2 8 ATOM 1110 N LYS A 73 -21.444 -37.009 -36.391 1.00 28.60 N ATOM 1111 CA LYS A 73 -21.705 -37.562 -35.064 1.00 30.00 C ATOM 1112 C LYS A 73 -20.540 -37.326 -34.112 1.00 27.41 C ATOM 1113 O LYS A 73 -20.742 -36.891 -32.978 1.00 28.01 O ATOM 1132 N ARG A 74 -19.326 -37.600 -34.577 1.00 26.20 N ATOM 1133 CA ARG A 74 -18.130 -37.395 -33.759 1.00 25.89 C ATOM 1134 C ARG A 74 -18.042 -35.939 -33.320 1.00 24.08 C ATOM 1135 O ARG A 74 -17.750 -35.641 -32.160 1.00 23.39 O ATOM 1136 CB ARG A 74 -16.849 -37.735 -34.533 1.00 28.75 C ATOM 1137 CG ARG A 74 -16.608 -39.205 -34.790 1.00 33.03 C ATOM 1138 CD ARG A 74 -15.231 -39.442 -35.435 1.00 36.08 C ATOM 1139 NE ARG A 74 -14.118 -39.145 -34.528 1.00 37.90 N ATOM 1140 CZ ARG A 74 -13.275 -38.122 -34.667 1.00 38.74 C ATOM 1141 NH1 ARG A 74 -13.430 -37.239 -35.652 1.00 38.21 N ATOM 1142 NH2 ARG A 74 -12.270 -37.980 -33.806 1.00 38.01 N ATOM 1143 D ARG A 74 -19.235 -37.934 -35.490 0.81 26.33 D ATOM 1144 HA ARG A 74 -18.194 -38.026 -32.882 1.00 26.28 H ATOM 1145 HB2 ARG A 74 -16.885 -37.231 -35.488 1.00 29.24 H ATOM 1146 HB3 ARG A 74 -16.006 -37.351 -33.972 1.00 28.50 H ATOM 1147 HG2 ARG A 74 -16.657 -39.745 -33.856 1.00 33.30 H ATOM 1148 HG3 ARG A 74 -17.373 -39.565 -35.457 1.00 32.25 H ATOM 1149 HD2 ARG A 74 -15.163 -40.473 -35.726 1.00 36.76 H ATOM 1150 HD3 ARG A 74 -15.142 -38.814 -36.306 1.00 36.58 H ATOM 1151 DE ARG A 74 -13.981 -39.762 -33.774 0.24 37.60 D ATOM 1152 DH11 ARG A 74 -14.186 -37.340 -36.302 0.17 38.08 D ATOM 1153 DH12 ARG A 74 -12.793 -36.467 -35.747 1.00 36.47 D ATOM 1154 DH21 ARG A 74 -11.634 -37.223 -33.911 0.05 38.56 D ATOM 1155 DH22 ARG A 74 -12.148 -38.635 -33.057 0.77 39.36 D END """ m19_str = """ CRYST1 14.387 16.193 14.476 90.00 90.00 90.00 P 1 HETATM 1 N FME A 1 236.245 307.364 304.398 1.00 42.67 N HETATM 2 CA FME A 1 237.012 307.961 305.455 1.00 42.67 C HETATM 3 C FME A 1 237.071 307.161 306.754 1.00 42.67 C HETATM 4 O FME A 1 238.089 307.116 307.330 1.00 42.67 O HETATM 5 CB FME A 1 236.594 309.395 305.815 1.00 42.67 C HETATM 6 CG FME A 1 237.522 310.450 305.284 1.00 42.67 C HETATM 7 SD FME A 1 239.193 310.361 305.969 1.00 42.67 S HETATM 8 CE FME A 1 238.948 310.824 307.683 1.00 42.67 C HETATM 9 CN FME A 1 236.279 306.173 303.908 1.00 42.67 C HETATM 10 O1 FME A 1 237.287 305.523 303.668 1.00 42.67 O HETATM 12 HA FME A 1 237.923 308.003 305.126 1.00 42.67 H HETATM 13 HB2 FME A 1 236.551 309.472 306.781 1.00 42.67 H HETATM 14 HB3 FME A 1 235.701 309.568 305.477 1.00 42.67 H HETATM 15 HG2 FME A 1 237.152 311.325 305.482 1.00 42.67 H HETATM 16 HG3 FME A 1 237.577 310.366 304.319 1.00 42.67 H HETATM 17 HE1 FME A 1 239.802 310.814 308.144 1.00 42.67 H HETATM 18 HE2 FME A 1 238.347 310.194 308.111 1.00 42.67 H HETATM 19 HE3 FME A 1 238.570 311.716 307.725 1.00 42.67 H HETATM 20 HCN FME A 1 235.415 305.803 303.669 1.00 42.67 H END """ all_aa_all_h = """ ATOM 1 N GLY A 1 -5.398 -1.491 -11.512 1.00 0.00 N ATOM 2 CA GLY A 1 -4.707 -0.522 -12.342 1.00 0.00 C ATOM 3 C GLY A 1 -4.028 -1.140 -13.548 1.00 0.00 C ATOM 4 O GLY A 1 -4.570 -1.108 -14.652 1.00 0.00 O ATOM 5 H1 GLY A 1 -6.275 -1.348 -11.557 1.00 0.00 H ATOM 6 H2 GLY A 1 -5.216 -2.313 -11.801 1.00 0.00 H ATOM 7 H3 GLY A 1 -5.126 -1.407 -10.669 1.00 0.00 H ATOM 8 HA2 GLY A 1 -5.353 0.124 -12.667 1.00 0.00 H ATOM 9 HA3 GLY A 1 -4.053 -0.043 -11.812 1.00 0.00 H ATOM 10 N PRO A 2 -2.833 -1.701 -13.342 1.00 0.00 N ATOM 11 CA PRO A 2 -2.123 -2.328 -14.468 1.00 0.00 C ATOM 12 C PRO A 2 -2.829 -3.557 -15.012 1.00 0.00 C ATOM 13 O PRO A 2 -2.735 -3.826 -16.216 1.00 0.00 O ATOM 14 CB PRO A 2 -0.752 -2.683 -13.871 1.00 0.00 C ATOM 15 CG PRO A 2 -0.641 -1.867 -12.615 1.00 0.00 C ATOM 16 CD PRO A 2 -2.037 -1.721 -12.104 1.00 0.00 C ATOM 17 HA PRO A 2 -2.001 -1.687 -15.185 1.00 0.00 H ATOM 18 HB2 PRO A 2 -0.721 -3.631 -13.667 1.00 0.00 H ATOM 19 HB3 PRO A 2 -0.051 -2.444 -14.498 1.00 0.00 H ATOM 20 HG2 PRO A 2 -0.089 -2.336 -11.970 1.00 0.00 H ATOM 21 HG3 PRO A 2 -0.261 -0.999 -12.823 1.00 0.00 H ATOM 22 HD2 PRO A 2 -2.280 -2.483 -11.555 1.00 0.00 H ATOM 23 HD3 PRO A 2 -2.122 -0.887 -11.617 1.00 0.00 H ATOM 24 N ALA A 3 -3.531 -4.309 -14.168 1.00 0.00 N ATOM 25 CA ALA A 3 -4.240 -5.508 -14.591 1.00 0.00 C ATOM 26 C ALA A 3 -5.691 -5.236 -14.967 1.00 0.00 C ATOM 27 O ALA A 3 -6.458 -6.186 -15.156 1.00 0.00 O ATOM 28 CB ALA A 3 -4.179 -6.571 -13.492 1.00 0.00 C ATOM 29 H ALA A 3 -3.612 -4.140 -13.329 1.00 0.00 H ATOM 30 HA ALA A 3 -3.797 -5.871 -15.374 1.00 0.00 H ATOM 31 HB1 ALA A 3 -4.654 -7.362 -13.791 1.00 0.00 H ATOM 32 HB2 ALA A 3 -3.250 -6.789 -13.316 1.00 0.00 H ATOM 33 HB3 ALA A 3 -4.594 -6.219 -12.689 1.00 0.00 H ATOM 34 N VAL A 4 -6.084 -3.970 -15.080 1.00 0.00 N ATOM 35 CA VAL A 4 -7.445 -3.598 -15.431 1.00 0.00 C ATOM 36 C VAL A 4 -7.517 -2.959 -16.812 1.00 0.00 C ATOM 37 O VAL A 4 -8.399 -3.291 -17.606 1.00 0.00 O ATOM 38 CB VAL A 4 -8.051 -2.664 -14.360 1.00 0.00 C ATOM 39 CG1 VAL A 4 -9.502 -2.346 -14.689 1.00 0.00 C ATOM 40 CG2 VAL A 4 -7.936 -3.293 -12.980 1.00 0.00 C ATOM 41 H VAL A 4 -5.567 -3.295 -14.955 1.00 0.00 H ATOM 42 HA VAL A 4 -7.990 -4.400 -15.455 1.00 0.00 H ATOM 43 HB VAL A 4 -7.556 -1.830 -14.352 1.00 0.00 H ATOM 44 HG11 VAL A 4 -9.909 -1.910 -13.924 1.00 0.00 H ATOM 45 HG12 VAL A 4 -9.532 -1.757 -15.459 1.00 0.00 H ATOM 46 HG13 VAL A 4 -9.969 -3.173 -14.885 1.00 0.00 H ATOM 47 HG21 VAL A 4 -8.407 -2.737 -12.340 1.00 0.00 H ATOM 48 HG22 VAL A 4 -8.332 -4.178 -13.003 1.00 0.00 H ATOM 49 HG23 VAL A 4 -6.999 -3.356 -12.737 1.00 0.00 H ATOM 50 N LEU A 5 -6.594 -2.044 -17.118 1.00 0.00 N ATOM 51 CA LEU A 5 -6.605 -1.378 -18.415 1.00 0.00 C ATOM 52 C LEU A 5 -6.149 -2.294 -19.543 1.00 0.00 C ATOM 53 O LEU A 5 -6.429 -2.003 -20.711 1.00 0.00 O ATOM 54 CB LEU A 5 -5.725 -0.129 -18.373 1.00 0.00 C ATOM 55 CG LEU A 5 -6.208 1.011 -17.473 1.00 0.00 C ATOM 56 CD1 LEU A 5 -5.151 2.100 -17.371 1.00 0.00 C ATOM 57 CD2 LEU A 5 -7.522 1.580 -17.985 1.00 0.00 C ATOM 58 H LEU A 5 -5.958 -1.795 -16.595 1.00 0.00 H ATOM 59 HA LEU A 5 -7.512 -1.098 -18.613 1.00 0.00 H ATOM 60 HB2 LEU A 5 -4.844 -0.388 -18.061 1.00 0.00 H ATOM 61 HB3 LEU A 5 -5.656 0.225 -19.274 1.00 0.00 H ATOM 62 HG LEU A 5 -6.362 0.662 -16.581 1.00 0.00 H ATOM 63 HD11 LEU A 5 -5.482 2.807 -16.796 1.00 0.00 H ATOM 64 HD12 LEU A 5 -4.341 1.719 -16.996 1.00 0.00 H ATOM 65 HD13 LEU A 5 -4.973 2.450 -18.258 1.00 0.00 H ATOM 66 HD21 LEU A 5 -7.738 2.378 -17.478 1.00 0.00 H ATOM 67 HD22 LEU A 5 -7.425 1.801 -18.925 1.00 0.00 H ATOM 68 HD23 LEU A 5 -8.220 0.916 -17.872 1.00 0.00 H ATOM 69 N ILE A 6 -5.454 -3.390 -19.225 1.00 0.00 N ATOM 70 CA ILE A 6 -4.992 -4.302 -20.263 1.00 0.00 C ATOM 71 C ILE A 6 -6.126 -5.159 -20.808 1.00 0.00 C ATOM 72 O ILE A 6 -6.024 -5.676 -21.927 1.00 0.00 O ATOM 73 CB ILE A 6 -3.853 -5.192 -19.732 1.00 0.00 C ATOM 74 CG1 ILE A 6 -4.261 -5.852 -18.413 1.00 0.00 C ATOM 75 CG2 ILE A 6 -2.580 -4.378 -19.554 1.00 0.00 C ATOM 76 CD1 ILE A 6 -3.337 -6.967 -17.977 1.00 0.00 C ATOM 77 H ILE A 6 -5.243 -3.614 -18.424 1.00 0.00 H ATOM 78 HA ILE A 6 -4.638 -3.780 -21.000 1.00 0.00 H ATOM 79 HB ILE A 6 -3.681 -5.890 -20.383 1.00 0.00 H ATOM 80 HG12 ILE A 6 -4.256 -5.184 -17.711 1.00 0.00 H ATOM 81 HG13 ILE A 6 -5.151 -6.224 -18.508 1.00 0.00 H ATOM 82 HG21 ILE A 6 -1.860 -4.970 -19.288 1.00 0.00 H ATOM 83 HG22 ILE A 6 -2.361 -3.949 -20.396 1.00 0.00 H ATOM 84 HG23 ILE A 6 -2.728 -3.707 -18.869 1.00 0.00 H ATOM 85 HD11 ILE A 6 -3.702 -7.386 -17.182 1.00 0.00 H ATOM 86 HD12 ILE A 6 -3.270 -7.618 -18.693 1.00 0.00 H ATOM 87 HD13 ILE A 6 -2.462 -6.596 -17.784 1.00 0.00 H ATOM 88 N MET A 7 -7.209 -5.326 -20.047 1.00 0.00 N ATOM 89 CA MET A 7 -8.336 -6.128 -20.506 1.00 0.00 C ATOM 90 C MET A 7 -9.245 -5.371 -21.465 1.00 0.00 C ATOM 91 O MET A 7 -9.999 -6.005 -22.211 1.00 0.00 O ATOM 92 CB MET A 7 -9.151 -6.624 -19.310 1.00 0.00 C ATOM 93 CG MET A 7 -8.766 -8.014 -18.830 1.00 0.00 C ATOM 94 SD MET A 7 -7.227 -8.026 -17.891 1.00 0.00 S ATOM 95 CE MET A 7 -7.281 -9.665 -17.172 1.00 0.00 C ATOM 96 H MET A 7 -7.313 -4.985 -19.264 1.00 0.00 H ATOM 97 HA MET A 7 -7.989 -6.908 -20.966 1.00 0.00 H ATOM 98 HB2 MET A 7 -9.025 -6.010 -18.569 1.00 0.00 H ATOM 99 HB3 MET A 7 -10.088 -6.647 -19.560 1.00 0.00 H ATOM 100 HG2 MET A 7 -9.469 -8.355 -18.256 1.00 0.00 H ATOM 101 HG3 MET A 7 -8.654 -8.596 -19.598 1.00 0.00 H ATOM 102 HE1 MET A 7 -6.488 -9.798 -16.630 1.00 0.00 H ATOM 103 HE2 MET A 7 -8.075 -9.741 -16.621 1.00 0.00 H ATOM 104 HE3 MET A 7 -7.308 -10.322 -17.885 1.00 0.00 H ATOM 105 N MSE A 8 -9.193 -4.043 -21.462 1.00 0.00 N ATOM 106 CA MSE A 8 -10.030 -3.242 -22.348 1.00 0.00 C ATOM 107 C MSE A 8 -9.310 -2.934 -23.656 1.00 0.00 C ATOM 108 O MSE A 8 -9.914 -2.436 -24.606 1.00 0.00 O ATOM 109 CB MSE A 8 -10.449 -1.942 -21.659 1.00 0.00 C ATOM 110 CG MSE A 8 -11.716 -2.059 -20.827 1.00 0.00 C ATOM 111 SE MSE A 8 -11.431 -3.005 -19.146 1.00 0.00 Se ATOM 112 CE MSE A 8 -13.097 -2.534 -18.248 1.00 0.00 C ATOM 113 H MSE A 8 -8.678 -3.579 -20.953 1.00 0.00 H ATOM 114 HA MSE A 8 -10.837 -3.741 -22.549 1.00 0.00 H ATOM 115 HB2 MSE A 8 -9.734 -1.658 -21.069 1.00 0.00 H ATOM 116 HB3 MSE A 8 -10.603 -1.266 -22.337 1.00 0.00 H ATOM 117 HG2 MSE A 8 -12.040 -1.169 -20.618 1.00 0.00 H ATOM 118 HG3 MSE A 8 -12.385 -2.544 -21.335 1.00 0.00 H ATOM 119 HE1 MSE A 8 -13.108 -2.943 -17.369 1.00 0.00 H ATOM 120 HE2 MSE A 8 -13.149 -1.569 -18.165 1.00 0.00 H ATOM 121 HE3 MSE A 8 -13.843 -2.862 -18.775 1.00 0.00 H ATOM 122 N CYS A 9 -8.010 -3.234 -23.698 1.00 0.00 N ATOM 123 CA CYS A 9 -7.229 -2.980 -24.904 1.00 0.00 C ATOM 124 C CYS A 9 -7.519 -4.012 -25.987 1.00 0.00 C ATOM 125 O CYS A 9 -7.559 -3.673 -27.175 1.00 0.00 O ATOM 126 CB CYS A 9 -5.737 -2.965 -24.569 1.00 0.00 C ATOM 127 SG CYS A 9 -5.172 -1.457 -23.746 1.00 0.00 S ATOM 128 H CYS A 9 -7.561 -3.579 -23.052 1.00 0.00 H ATOM 129 HA CYS A 9 -7.465 -2.107 -25.253 1.00 0.00 H ATOM 130 HB2 CYS A 9 -5.543 -3.712 -23.981 1.00 0.00 H ATOM 131 HB3 CYS A 9 -5.233 -3.058 -25.392 1.00 0.00 H ATOM 132 HG CYS A 9 -5.895 -1.207 -22.823 1.00 0.00 H ATOM 133 N PHE A 10 -7.723 -5.272 -25.600 1.00 0.00 N ATOM 134 CA PHE A 10 -8.009 -6.322 -26.569 1.00 0.00 C ATOM 135 C PHE A 10 -9.463 -6.325 -27.020 1.00 0.00 C ATOM 136 O PHE A 10 -9.786 -6.978 -28.018 1.00 0.00 O ATOM 137 CB PHE A 10 -7.650 -7.690 -25.985 1.00 0.00 C ATOM 138 CG PHE A 10 -6.173 -7.906 -25.812 1.00 0.00 C ATOM 139 CD1 PHE A 10 -5.380 -8.258 -26.891 1.00 0.00 C ATOM 140 CD2 PHE A 10 -5.579 -7.757 -24.570 1.00 0.00 C ATOM 141 CE1 PHE A 10 -4.021 -8.457 -26.735 1.00 0.00 C ATOM 142 CE2 PHE A 10 -4.220 -7.955 -24.407 1.00 0.00 C ATOM 143 CZ PHE A 10 -3.441 -8.305 -25.491 1.00 0.00 C ATOM 144 H PHE A 10 -7.701 -5.541 -24.784 1.00 0.00 H ATOM 145 HA PHE A 10 -7.456 -6.181 -27.354 1.00 0.00 H ATOM 146 HB2 PHE A 10 -8.067 -7.777 -25.113 1.00 0.00 H ATOM 147 HB3 PHE A 10 -7.983 -8.381 -26.579 1.00 0.00 H ATOM 148 HD1 PHE A 10 -5.766 -8.361 -27.731 1.00 0.00 H ATOM 149 HD2 PHE A 10 -6.100 -7.521 -23.837 1.00 0.00 H ATOM 150 HE1 PHE A 10 -3.498 -8.693 -27.467 1.00 0.00 H ATOM 151 HE2 PHE A 10 -3.832 -7.852 -23.568 1.00 0.00 H ATOM 152 HZ PHE A 10 -2.527 -8.439 -25.384 1.00 0.00 H ATOM 153 N TYR A 11 -10.345 -5.616 -26.312 1.00 0.00 N ATOM 154 CA TYR A 11 -11.751 -5.579 -26.697 1.00 0.00 C ATOM 155 C TYR A 11 -11.995 -4.659 -27.886 1.00 0.00 C ATOM 156 O TYR A 11 -12.913 -4.906 -28.676 1.00 0.00 O ATOM 157 CB TYR A 11 -12.610 -5.139 -25.511 1.00 0.00 C ATOM 158 CG TYR A 11 -12.819 -6.218 -24.471 1.00 0.00 C ATOM 159 CD1 TYR A 11 -12.576 -7.553 -24.768 1.00 0.00 C ATOM 160 CD2 TYR A 11 -13.261 -5.901 -23.193 1.00 0.00 C ATOM 161 CE1 TYR A 11 -12.766 -8.541 -23.821 1.00 0.00 C ATOM 162 CE2 TYR A 11 -13.454 -6.883 -22.240 1.00 0.00 C ATOM 163 CZ TYR A 11 -13.205 -8.201 -22.559 1.00 0.00 C ATOM 164 OH TYR A 11 -13.396 -9.182 -21.613 1.00 0.00 O ATOM 165 H TYR A 11 -10.155 -5.154 -25.612 1.00 0.00 H ATOM 166 HA TYR A 11 -12.024 -6.460 -26.988 1.00 0.00 H ATOM 167 HB2 TYR A 11 -12.179 -4.387 -25.075 1.00 0.00 H ATOM 168 HB3 TYR A 11 -13.483 -4.872 -25.840 1.00 0.00 H ATOM 169 HD1 TYR A 11 -12.280 -7.795 -25.614 1.00 0.00 H ATOM 170 HD2 TYR A 11 -13.430 -5.013 -22.975 1.00 0.00 H ATOM 171 HE1 TYR A 11 -12.599 -9.431 -24.034 1.00 0.00 H ATOM 172 HE2 TYR A 11 -13.750 -6.656 -21.388 1.00 0.00 H ATOM 173 HH TYR A 11 -13.663 -8.840 -20.894 1.00 0.00 H ATOM 174 N TRP A 12 -11.194 -3.602 -28.031 1.00 0.00 N ATOM 175 CA TRP A 12 -11.371 -2.680 -29.147 1.00 0.00 C ATOM 176 C TRP A 12 -10.822 -3.245 -30.451 1.00 0.00 C ATOM 177 O TRP A 12 -11.324 -2.905 -31.528 1.00 0.00 O ATOM 178 CB TRP A 12 -10.703 -1.340 -28.835 1.00 0.00 C ATOM 179 CG TRP A 12 -11.507 -0.468 -27.920 1.00 0.00 C ATOM 180 CD1 TRP A 12 -11.397 -0.382 -26.563 1.00 0.00 C ATOM 181 CD2 TRP A 12 -12.545 0.445 -28.297 1.00 0.00 C ATOM 182 NE1 TRP A 12 -12.302 0.527 -26.071 1.00 0.00 N ATOM 183 CE2 TRP A 12 -13.019 1.049 -27.116 1.00 0.00 C ATOM 184 CE3 TRP A 12 -13.120 0.810 -29.519 1.00 0.00 C ATOM 185 CZ2 TRP A 12 -14.040 1.997 -27.120 1.00 0.00 C ATOM 186 CZ3 TRP A 12 -14.133 1.751 -29.520 1.00 0.00 C ATOM 187 CH2 TRP A 12 -14.583 2.334 -28.329 1.00 0.00 C ATOM 188 H TRP A 12 -10.548 -3.400 -27.501 1.00 0.00 H ATOM 189 HA TRP A 12 -12.319 -2.517 -29.270 1.00 0.00 H ATOM 190 HB2 TRP A 12 -9.847 -1.508 -28.410 1.00 0.00 H ATOM 191 HB3 TRP A 12 -10.569 -0.856 -29.665 1.00 0.00 H ATOM 192 HD1 TRP A 12 -10.796 -0.868 -26.046 1.00 0.00 H ATOM 193 HE1 TRP A 12 -12.402 0.735 -25.243 1.00 0.00 H ATOM 194 HE3 TRP A 12 -12.827 0.428 -30.314 1.00 0.00 H ATOM 195 HZ2 TRP A 12 -14.341 2.386 -26.331 1.00 0.00 H ATOM 196 HZ3 TRP A 12 -14.523 2.001 -30.326 1.00 0.00 H ATOM 197 HH2 TRP A 12 -15.266 2.964 -28.361 1.00 0.00 H ATOM 198 N HIS A 13 -9.801 -4.102 -30.378 1.00 0.00 N ATOM 199 CA HIS A 13 -9.227 -4.680 -31.587 1.00 0.00 C ATOM 200 C HIS A 13 -10.095 -5.793 -32.159 1.00 0.00 C ATOM 201 O HIS A 13 -10.031 -6.065 -33.363 1.00 0.00 O ATOM 202 CB HIS A 13 -7.820 -5.207 -31.301 1.00 0.00 C ATOM 203 CG HIS A 13 -6.792 -4.131 -31.142 1.00 0.00 C ATOM 204 ND1 HIS A 13 -6.302 -3.406 -32.207 1.00 0.00 N ATOM 205 CD2 HIS A 13 -6.161 -3.656 -30.042 1.00 0.00 C ATOM 206 CE1 HIS A 13 -5.414 -2.531 -31.770 1.00 0.00 C ATOM 207 NE2 HIS A 13 -5.310 -2.662 -30.459 1.00 0.00 N ATOM 208 H HIS A 13 -9.428 -4.361 -29.647 1.00 0.00 H ATOM 209 HA HIS A 13 -9.153 -3.986 -32.261 1.00 0.00 H ATOM 210 HB2 HIS A 13 -7.840 -5.721 -30.479 1.00 0.00 H ATOM 211 HB3 HIS A 13 -7.543 -5.775 -32.037 1.00 0.00 H ATOM 212 HD2 HIS A 13 -6.282 -3.948 -29.167 1.00 0.00 H ATOM 213 HE1 HIS A 13 -4.942 -1.926 -32.295 1.00 0.00 H ATOM 214 HE2 HIS A 13 -4.793 -2.200 -29.950 1.00 0.00 H ATOM 215 N LYS A 14 -10.905 -6.444 -31.322 1.00 0.00 N ATOM 216 CA LYS A 14 -11.763 -7.520 -31.805 1.00 0.00 C ATOM 217 C LYS A 14 -12.981 -6.978 -32.543 1.00 0.00 C ATOM 218 O LYS A 14 -13.417 -7.564 -33.540 1.00 0.00 O ATOM 219 CB LYS A 14 -12.196 -8.410 -30.640 1.00 0.00 C ATOM 220 CG LYS A 14 -11.091 -9.298 -30.092 1.00 0.00 C ATOM 221 CD LYS A 14 -11.589 -10.150 -28.936 1.00 0.00 C ATOM 222 CE LYS A 14 -10.476 -11.017 -28.371 1.00 0.00 C ATOM 223 NZ LYS A 14 -10.943 -11.837 -27.219 1.00 0.00 N ATOM 224 H LYS A 14 -10.974 -6.283 -30.480 1.00 0.00 H ATOM 225 HA LYS A 14 -11.259 -8.068 -32.426 1.00 0.00 H ATOM 226 HB2 LYS A 14 -12.507 -7.845 -29.916 1.00 0.00 H ATOM 227 HB3 LYS A 14 -12.917 -8.986 -30.939 1.00 0.00 H ATOM 228 HG2 LYS A 14 -10.778 -9.890 -30.794 1.00 0.00 H ATOM 229 HG3 LYS A 14 -10.363 -8.743 -29.770 1.00 0.00 H ATOM 230 HD2 LYS A 14 -11.914 -9.572 -28.228 1.00 0.00 H ATOM 231 HD3 LYS A 14 -12.299 -10.732 -29.249 1.00 0.00 H ATOM 232 HE2 LYS A 14 -10.158 -11.619 -29.062 1.00 0.00 H ATOM 233 HE3 LYS A 14 -9.753 -10.448 -28.064 1.00 0.00 H ATOM 234 HZ1 LYS A 14 -10.273 -12.334 -26.908 1.00 0.00 H ATOM 235 HZ2 LYS A 14 -11.236 -11.306 -26.567 1.00 0.00 H ATOM 236 HZ3 LYS A 14 -11.606 -12.373 -27.476 1.00 0.00 H ATOM 237 N ARG A 15 -13.543 -5.865 -32.069 1.00 0.00 N ATOM 238 CA ARG A 15 -14.709 -5.275 -32.714 1.00 0.00 C ATOM 239 C ARG A 15 -14.360 -4.533 -33.997 1.00 0.00 C ATOM 240 O ARG A 15 -15.237 -4.351 -34.848 1.00 0.00 O ATOM 241 CB ARG A 15 -15.421 -4.324 -31.749 1.00 10.00 C ATOM 242 CG ARG A 15 -16.040 -5.012 -30.543 1.00 10.00 C ATOM 243 CD ARG A 15 -17.207 -5.897 -30.950 1.00 10.00 C ATOM 244 NE ARG A 15 -18.309 -5.123 -31.513 1.00 10.00 N ATOM 245 CZ ARG A 15 -19.293 -5.644 -32.240 1.00 10.00 C ATOM 246 NH1 ARG A 15 -19.314 -6.945 -32.495 1.00 10.00 N ATOM 247 NH2 ARG A 15 -20.256 -4.864 -32.712 1.00 10.00 N ATOM 248 H ARG A 15 -13.267 -5.436 -31.377 1.00 0.00 H ATOM 249 HA ARG A 15 -15.325 -5.985 -32.950 1.00 0.00 H ATOM 250 HB2 ARG A 15 -14.779 -3.676 -31.421 1.00 10.00 H ATOM 251 HB3 ARG A 15 -16.131 -3.868 -32.228 1.00 10.00 H ATOM 252 HG2 ARG A 15 -15.372 -5.568 -30.113 1.00 10.00 H ATOM 253 HG3 ARG A 15 -16.368 -4.341 -29.924 1.00 10.00 H ATOM 254 HD2 ARG A 15 -16.912 -6.538 -31.613 1.00 10.00 H ATOM 255 HD3 ARG A 15 -17.538 -6.361 -30.165 1.00 10.00 H ATOM 256 HE ARG A 15 -18.323 -4.276 -31.365 1.00 10.00 H ATOM 257 HH11 ARG A 15 -18.694 -7.458 -32.192 1.00 10.00 H ATOM 258 HH12 ARG A 15 -19.952 -7.278 -32.966 1.00 10.00 H ATOM 259 HH21 ARG A 15 -20.245 -4.020 -32.548 1.00 10.00 H ATOM 260 HH22 ARG A 15 -20.892 -5.202 -33.182 1.00 10.00 H ATOM 261 N GLN A 16 -13.107 -4.104 -34.155 1.00 0.00 N ATOM 262 CA GLN A 16 -12.715 -3.387 -35.363 1.00 0.00 C ATOM 263 C GLN A 16 -12.453 -4.341 -36.522 1.00 0.00 C ATOM 264 O GLN A 16 -12.768 -4.023 -37.674 1.00 0.00 O ATOM 265 CB GLN A 16 -11.477 -2.531 -35.087 1.00 0.00 C ATOM 266 CG GLN A 16 -11.109 -1.586 -36.219 1.00 0.00 C ATOM 267 CD GLN A 16 -9.920 -0.708 -35.881 1.00 0.00 C ATOM 268 OE1 GLN A 16 -9.334 -0.824 -34.804 1.00 0.00 O ATOM 269 NE2 GLN A 16 -9.557 0.177 -36.802 1.00 0.00 N ATOM 270 H GLN A 16 -12.474 -4.214 -33.584 1.00 0.00 H ATOM 271 HA GLN A 16 -13.436 -2.793 -35.624 1.00 0.00 H ATOM 272 HB2 GLN A 16 -11.640 -1.994 -34.295 1.00 0.00 H ATOM 273 HB3 GLN A 16 -10.720 -3.118 -34.935 1.00 0.00 H ATOM 274 HG2 GLN A 16 -10.883 -2.106 -37.006 1.00 0.00 H ATOM 275 HG3 GLN A 16 -11.865 -1.008 -36.408 1.00 0.00 H ATOM 276 HE21 GLN A 16 -9.991 0.229 -37.543 1.00 0.00 H ATOM 277 HE22 GLN A 16 -8.888 0.698 -36.658 1.00 0.00 H ATOM 278 N ASN A 17 -11.882 -5.514 -36.238 1.00 0.00 N ATOM 279 CA ASN A 17 -11.600 -6.473 -37.300 1.00 0.00 C ATOM 280 C ASN A 17 -12.869 -7.154 -37.797 1.00 0.00 C ATOM 281 O ASN A 17 -12.953 -7.519 -38.975 1.00 0.00 O ATOM 282 CB ASN A 17 -10.595 -7.517 -36.813 1.00 0.00 C ATOM 283 CG ASN A 17 -9.203 -6.944 -36.631 1.00 0.00 C ATOM 284 OD1 ASN A 17 -8.725 -6.169 -37.460 1.00 0.00 O ATOM 285 ND2 ASN A 17 -8.544 -7.324 -35.543 1.00 0.00 N ATOM 286 H ASN A 17 -11.653 -5.773 -35.451 1.00 0.00 H ATOM 287 HA ASN A 17 -11.202 -6.003 -38.049 1.00 0.00 H ATOM 288 HB2 ASN A 17 -10.891 -7.866 -35.958 1.00 0.00 H ATOM 289 HB3 ASN A 17 -10.542 -8.234 -37.464 1.00 0.00 H ATOM 290 HD21 ASN A 17 -7.751 -7.026 -35.395 1.00 0.00 H ATOM 291 HD22 ASN A 17 -8.910 -7.867 -34.986 1.00 0.00 H ATOM 292 N GLU A 18 -13.860 -7.335 -36.923 1.00 0.00 N ATOM 293 CA GLU A 18 -15.108 -7.974 -37.320 1.00 0.00 C ATOM 294 C GLU A 18 -16.016 -7.048 -38.118 1.00 0.00 C ATOM 295 O GLU A 18 -16.891 -7.536 -38.842 1.00 0.00 O ATOM 296 CB GLU A 18 -15.854 -8.487 -36.086 1.00 0.00 C ATOM 297 CG GLU A 18 -15.201 -9.688 -35.421 1.00 0.00 C ATOM 298 CD GLU A 18 -15.961 -10.160 -34.197 1.00 0.00 C ATOM 299 OE1 GLU A 18 -16.936 -9.485 -33.803 1.00 0.00 O ATOM 300 OE2 GLU A 18 -15.585 -11.207 -33.629 1.00 0.00 O ATOM 301 H GLU A 18 -13.832 -7.097 -36.097 1.00 0.00 H ATOM 302 HA GLU A 18 -14.901 -8.739 -37.880 1.00 0.00 H ATOM 303 HB2 GLU A 18 -15.898 -7.774 -35.430 1.00 0.00 H ATOM 304 HB3 GLU A 18 -16.751 -8.746 -36.350 1.00 0.00 H ATOM 305 HG2 GLU A 18 -15.167 -10.421 -36.055 1.00 0.00 H ATOM 306 HG3 GLU A 18 -14.304 -9.447 -35.143 1.00 0.00 H ATOM 307 N ASP A 19 -15.832 -5.734 -38.003 1.00 0.00 N ATOM 308 CA ASP A 19 -16.656 -4.779 -38.735 1.00 0.00 C ATOM 309 C ASP A 19 -16.155 -4.553 -40.156 1.00 0.00 C ATOM 310 O ASP A 19 -16.962 -4.402 -41.080 1.00 0.00 O ATOM 311 CB ASP A 19 -16.711 -3.446 -37.984 1.00 0.00 C ATOM 312 CG ASP A 19 -17.674 -2.461 -38.616 1.00 0.00 C ATOM 313 OD1 ASP A 19 -18.900 -2.644 -38.463 1.00 0.00 O ATOM 314 OD2 ASP A 19 -17.206 -1.503 -39.267 1.00 0.00 O ATOM 315 H ASP A 19 -15.233 -5.370 -37.505 1.00 0.00 H ATOM 316 HA ASP A 19 -17.560 -5.125 -38.791 1.00 0.00 H ATOM 317 HB2 ASP A 19 -17.002 -3.608 -37.073 1.00 0.00 H ATOM 318 HB3 ASP A 19 -15.828 -3.045 -37.985 1.00 0.00 H ATOM 319 N SER A 20 -14.835 -4.526 -40.351 1.00 0.00 N ATOM 320 CA SER A 20 -14.273 -4.316 -41.679 1.00 0.00 C ATOM 321 C SER A 20 -14.330 -5.566 -42.546 1.00 0.00 C ATOM 322 O SER A 20 -14.281 -5.452 -43.776 1.00 0.00 O ATOM 323 CB SER A 20 -12.825 -3.834 -41.567 1.00 0.00 C ATOM 324 OG SER A 20 -12.244 -3.664 -42.848 1.00 0.00 O ATOM 325 H SER A 20 -14.248 -4.627 -39.731 1.00 0.00 H ATOM 326 HA SER A 20 -14.782 -3.622 -42.127 1.00 0.00 H ATOM 327 HB2 SER A 20 -12.811 -2.984 -41.100 1.00 0.00 H ATOM 328 HB3 SER A 20 -12.311 -4.492 -41.073 1.00 0.00 H ATOM 329 HG SER A 20 -11.450 -3.400 -42.771 1.00 0.00 H ATOM 330 N THR A 21 -14.432 -6.745 -41.942 1.00 0.00 N ATOM 331 CA THR A 21 -14.493 -7.990 -42.698 1.00 0.00 C ATOM 332 C THR A 21 -15.918 -8.530 -42.751 1.00 0.00 C ATOM 333 O THR A 21 -16.459 -8.778 -43.829 1.00 0.00 O ATOM 334 CB THR A 21 -13.569 -9.064 -42.093 1.00 0.00 C ATOM 335 OG1 THR A 21 -13.970 -9.340 -40.746 1.00 0.00 O ATOM 336 CG2 THR A 21 -12.124 -8.589 -42.101 1.00 0.00 C ATOM 337 H THR A 21 -14.468 -6.852 -41.089 1.00 0.00 H ATOM 338 HA THR A 21 -14.201 -7.826 -43.608 1.00 0.00 H ATOM 339 HB THR A 21 -13.628 -9.876 -42.621 1.00 0.00 H ATOM 340 HG1 THR A 21 -13.917 -8.642 -40.282 1.00 0.00 H ATOM 341 HG21 THR A 21 -11.546 -9.282 -41.747 1.00 0.00 H ATOM 342 HG22 THR A 21 -11.849 -8.382 -43.008 1.00 0.00 H ATOM 343 HG23 THR A 21 -12.033 -7.793 -41.554 1.00 0.00 H TER END """ all_aa_all_d=""" ATOM 1 N GLY A 1 -5.398 -1.491 -11.512 1.00 0.00 N ATOM 2 CA GLY A 1 -4.707 -0.522 -12.342 1.00 0.00 C ATOM 3 C GLY A 1 -4.028 -1.140 -13.548 1.00 0.00 C ATOM 4 O GLY A 1 -4.570 -1.108 -14.652 1.00 0.00 O ATOM 5 D1 GLY A 1 -6.425 -1.359 -11.608 1.00 0.00 D ATOM 6 D2 GLY A 1 -5.142 -2.452 -11.815 1.00 0.00 D ATOM 7 D3 GLY A 1 -5.122 -1.356 -10.518 1.00 0.00 D ATOM 8 DA2 GLY A 1 -5.433 0.205 -12.707 1.00 0.00 D ATOM 9 DA3 GLY A 1 -3.971 0.015 -11.746 1.00 0.00 D ATOM 10 N PRO A 2 -2.833 -1.701 -13.342 1.00 0.00 N ATOM 11 CA PRO A 2 -2.123 -2.328 -14.468 1.00 0.00 C ATOM 12 C PRO A 2 -2.829 -3.557 -15.012 1.00 0.00 C ATOM 13 O PRO A 2 -2.735 -3.826 -16.216 1.00 0.00 O ATOM 14 CB PRO A 2 -0.752 -2.683 -13.871 1.00 0.00 C ATOM 15 CG PRO A 2 -0.641 -1.867 -12.615 1.00 0.00 C ATOM 16 CD PRO A 2 -2.037 -1.721 -12.104 1.00 0.00 C ATOM 17 DA PRO A 2 -1.986 -1.607 -15.274 1.00 0.00 D ATOM 18 DB2 PRO A 2 -0.717 -3.748 -13.642 1.00 0.00 D ATOM 19 DB3 PRO A 2 0.035 -2.414 -14.575 1.00 0.00 D ATOM 20 DD2 PRO A 2 -2.310 -2.577 -11.487 1.00 0.00 D ATOM 21 DD3 PRO A 2 -2.133 -0.784 -11.557 1.00 0.00 D ATOM 22 DG2 PRO A 2 -0.020 -2.394 -11.890 1.00 0.00 D ATOM 23 DG3 PRO A 2 -0.214 -0.892 -12.849 1.00 0.00 D ATOM 24 N ALA A 3 -3.531 -4.309 -14.168 1.00 0.00 N ATOM 25 CA ALA A 3 -4.240 -5.508 -14.591 1.00 0.00 C ATOM 26 C ALA A 3 -5.691 -5.236 -14.967 1.00 0.00 C ATOM 27 O ALA A 3 -6.458 -6.186 -15.156 1.00 0.00 O ATOM 28 CB ALA A 3 -4.179 -6.571 -13.492 1.00 0.00 C ATOM 29 D ALA A 3 -3.627 -4.108 -13.173 1.00 0.00 D ATOM 30 DA ALA A 3 -3.742 -5.915 -15.471 1.00 0.00 D ATOM 31 DB1 ALA A 3 -4.714 -7.459 -13.828 1.00 0.00 D ATOM 32 DB2 ALA A 3 -3.136 -6.818 -13.295 1.00 0.00 D ATOM 33 DB3 ALA A 3 -4.645 -6.175 -12.590 1.00 0.00 D ATOM 34 N VAL A 4 -6.084 -3.970 -15.080 1.00 0.00 N ATOM 35 CA VAL A 4 -7.445 -3.598 -15.431 1.00 0.00 C ATOM 36 C VAL A 4 -7.517 -2.959 -16.812 1.00 0.00 C ATOM 37 O VAL A 4 -8.399 -3.291 -17.606 1.00 0.00 O ATOM 38 CB VAL A 4 -8.051 -2.664 -14.360 1.00 0.00 C ATOM 39 CG1 VAL A 4 -9.502 -2.346 -14.689 1.00 0.00 C ATOM 40 CG2 VAL A 4 -7.936 -3.293 -12.980 1.00 0.00 C ATOM 41 D VAL A 4 -5.470 -3.169 -14.932 1.00 0.00 D ATOM 42 DA VAL A 4 -8.057 -4.499 -15.458 1.00 0.00 D ATOM 43 DB VAL A 4 -7.495 -1.727 -14.350 1.00 0.00 D ATOM 44 DG11 VAL A 4 -9.952 -1.831 -13.840 1.00 0.00 D ATOM 45 DG12 VAL A 4 -9.537 -1.707 -15.571 1.00 0.00 D ATOM 46 DG13 VAL A 4 -10.034 -3.278 -14.882 1.00 0.00 D ATOM 47 DG21 VAL A 4 -8.449 -2.658 -12.258 1.00 0.00 D ATOM 48 DG22 VAL A 4 -8.398 -4.280 -13.001 1.00 0.00 D ATOM 49 DG23 VAL A 4 -6.882 -3.381 -12.716 1.00 0.00 D ATOM 50 N LEU A 5 -6.594 -2.044 -17.118 1.00 0.00 N ATOM 51 CA LEU A 5 -6.605 -1.378 -18.415 1.00 0.00 C ATOM 52 C LEU A 5 -6.149 -2.294 -19.543 1.00 0.00 C ATOM 53 O LEU A 5 -6.429 -2.003 -20.711 1.00 0.00 O ATOM 54 CB LEU A 5 -5.725 -0.129 -18.373 1.00 0.00 C ATOM 55 CG LEU A 5 -6.208 1.011 -17.473 1.00 0.00 C ATOM 56 CD1 LEU A 5 -5.151 2.100 -17.371 1.00 0.00 C ATOM 57 CD2 LEU A 5 -7.522 1.580 -17.985 1.00 0.00 C ATOM 58 D LEU A 5 -5.840 -1.749 -16.498 1.00 0.00 D ATOM 59 DA LEU A 5 -7.624 -1.063 -18.638 1.00 0.00 D ATOM 60 DB2 LEU A 5 -4.735 -0.420 -18.023 1.00 0.00 D ATOM 61 DB3 LEU A 5 -5.647 0.268 -19.385 1.00 0.00 D ATOM 62 DG LEU A 5 -6.382 0.619 -16.471 1.00 0.00 D ATOM 63 DD11 LEU A 5 -5.523 2.896 -16.725 1.00 0.00 D ATOM 64 DD12 LEU A 5 -4.242 1.673 -16.949 1.00 0.00 D ATOM 65 DD13 LEU A 5 -4.950 2.493 -18.368 1.00 0.00 D ATOM 66 DD21 LEU A 5 -7.762 2.481 -17.420 1.00 0.00 D ATOM 67 DD22 LEU A 5 -7.415 1.822 -19.042 1.00 0.00 D ATOM 68 DD23 LEU A 5 -8.308 0.837 -17.852 1.00 0.00 D ATOM 69 N ILE A 6 -5.454 -3.390 -19.225 1.00 0.00 N ATOM 70 CA ILE A 6 -4.992 -4.302 -20.263 1.00 0.00 C ATOM 71 C ILE A 6 -6.126 -5.159 -20.808 1.00 0.00 C ATOM 72 O ILE A 6 -6.024 -5.676 -21.927 1.00 0.00 O ATOM 73 CB ILE A 6 -3.853 -5.192 -19.732 1.00 0.00 C ATOM 74 CG1 ILE A 6 -4.261 -5.852 -18.413 1.00 0.00 C ATOM 75 CG2 ILE A 6 -2.580 -4.378 -19.554 1.00 0.00 C ATOM 76 CD1 ILE A 6 -3.337 -6.967 -17.977 1.00 0.00 C ATOM 77 D ILE A 6 -5.206 -3.652 -18.273 1.00 0.00 D ATOM 78 DA ILE A 6 -4.594 -3.715 -21.091 1.00 0.00 D ATOM 79 DB ILE A 6 -3.660 -5.976 -20.464 1.00 0.00 D ATOM 80 DD11 ILE A 6 -3.755 -7.449 -17.093 1.00 0.00 D ATOM 81 DD12 ILE A 6 -3.248 -7.690 -18.788 1.00 0.00 D ATOM 82 DD13 ILE A 6 -2.359 -6.547 -17.744 1.00 0.00 D ATOM 83 DG12 ILE A 6 -4.253 -5.103 -17.622 1.00 0.00 D ATOM 84 DG13 ILE A 6 -5.262 -6.267 -18.520 1.00 0.00 D ATOM 85 DG21 ILE A 6 -1.773 -5.043 -19.247 1.00 0.00 D ATOM 86 DG22 ILE A 6 -2.329 -3.902 -20.502 1.00 0.00 D ATOM 87 DG23 ILE A 6 -2.749 -3.619 -18.790 1.00 0.00 D ATOM 88 N MET A 7 -7.209 -5.326 -20.047 1.00 0.00 N ATOM 89 CA MET A 7 -8.336 -6.128 -20.506 1.00 0.00 C ATOM 90 C MET A 7 -9.245 -5.371 -21.465 1.00 0.00 C ATOM 91 O MET A 7 -9.999 -6.005 -22.211 1.00 0.00 O ATOM 92 CB MET A 7 -9.151 -6.624 -19.310 1.00 0.00 C ATOM 93 CG MET A 7 -8.766 -8.014 -18.830 1.00 0.00 C ATOM 94 SD MET A 7 -7.227 -8.026 -17.891 1.00 0.00 S ATOM 95 CE MET A 7 -7.281 -9.665 -17.172 1.00 0.00 C ATOM 96 D MET A 7 -7.332 -4.922 -19.118 1.00 0.00 D ATOM 97 DA MET A 7 -7.946 -7.005 -21.022 1.00 0.00 D ATOM 98 DB2 MET A 7 -9.009 -5.934 -18.478 1.00 0.00 D ATOM 99 DB3 MET A 7 -10.204 -6.650 -19.591 1.00 0.00 D ATOM 100 DE1 MET A 7 -6.390 -9.814 -16.563 1.00 0.00 D ATOM 101 DE2 MET A 7 -8.174 -9.751 -16.553 1.00 0.00 D ATOM 102 DE3 MET A 7 -7.312 -10.403 -17.974 1.00 0.00 D ATOM 103 DG2 MET A 7 -9.557 -8.399 -18.186 1.00 0.00 D ATOM 104 DG3 MET A 7 -8.639 -8.666 -19.694 1.00 0.00 D ATOM 105 N MSE A 8 -9.193 -4.043 -21.462 1.00 0.00 N ATOM 106 CA MSE A 8 -10.030 -3.242 -22.348 1.00 0.00 C ATOM 107 C MSE A 8 -9.310 -2.934 -23.656 1.00 0.00 C ATOM 108 O MSE A 8 -9.914 -2.436 -24.606 1.00 0.00 O ATOM 109 CB MSE A 8 -10.449 -1.942 -21.659 1.00 0.00 C ATOM 110 CG MSE A 8 -11.716 -2.059 -20.827 1.00 0.00 C ATOM 111 SE MSE A 8 -11.431 -3.005 -19.146 1.00 0.00 Se ATOM 112 CE MSE A 8 -13.097 -2.534 -18.248 1.00 0.00 C ATOM 113 D MSE A 8 -8.582 -3.492 -20.858 1.00 0.00 D ATOM 114 DA MSE A 8 -10.937 -3.803 -22.573 1.00 0.00 D ATOM 115 DB2 MSE A 8 -9.645 -1.623 -20.996 1.00 0.00 D ATOM 116 DB3 MSE A 8 -10.621 -1.182 -22.421 1.00 0.00 D ATOM 117 DE1 MSE A 8 -13.109 -2.994 -17.260 1.00 0.00 D ATOM 118 DE2 MSE A 8 -13.155 -1.450 -18.155 1.00 0.00 D ATOM 119 DE3 MSE A 8 -13.935 -2.902 -18.840 1.00 0.00 D ATOM 120 DG2 MSE A 8 -12.081 -1.059 -20.593 1.00 0.00 D ATOM 121 DG3 MSE A 8 -12.467 -2.605 -21.398 1.00 0.00 D ATOM 122 N CYS A 9 -8.010 -3.234 -23.698 1.00 0.00 N ATOM 123 CA CYS A 9 -7.229 -2.980 -24.904 1.00 0.00 C ATOM 124 C CYS A 9 -7.519 -4.012 -25.987 1.00 0.00 C ATOM 125 O CYS A 9 -7.559 -3.673 -27.175 1.00 0.00 O ATOM 126 CB CYS A 9 -5.737 -2.965 -24.569 1.00 0.00 C ATOM 127 SG CYS A 9 -5.172 -1.457 -23.746 1.00 0.00 S ATOM 128 D CYS A 9 -7.477 -3.644 -22.931 1.00 0.00 D ATOM 129 DA CYS A 9 -7.495 -1.998 -25.297 1.00 0.00 D ATOM 130 DB2 CYS A 9 -5.519 -3.804 -23.908 1.00 0.00 D ATOM 131 DB3 CYS A 9 -5.170 -3.069 -25.494 1.00 0.00 D ATOM 132 DG CYS A 9 -5.979 -1.162 -22.773 1.00 0.00 D ATOM 133 N PHE A 10 -7.723 -5.272 -25.600 1.00 0.00 N ATOM 134 CA PHE A 10 -8.009 -6.322 -26.569 1.00 0.00 C ATOM 135 C PHE A 10 -9.463 -6.325 -27.020 1.00 0.00 C ATOM 136 O PHE A 10 -9.786 -6.978 -28.018 1.00 0.00 O ATOM 137 CB PHE A 10 -7.650 -7.690 -25.985 1.00 0.00 C ATOM 138 CG PHE A 10 -6.173 -7.906 -25.812 1.00 0.00 C ATOM 139 CD1 PHE A 10 -5.380 -8.258 -26.891 1.00 0.00 C ATOM 140 CD2 PHE A 10 -5.579 -7.757 -24.570 1.00 0.00 C ATOM 141 CE1 PHE A 10 -4.021 -8.457 -26.735 1.00 0.00 C ATOM 142 CE2 PHE A 10 -4.220 -7.955 -24.407 1.00 0.00 C ATOM 143 CZ PHE A 10 -3.441 -8.305 -25.491 1.00 0.00 C ATOM 144 D PHE A 10 -7.697 -5.591 -24.632 1.00 0.00 D ATOM 145 DA PHE A 10 -7.388 -6.163 -27.451 1.00 0.00 D ATOM 146 DB2 PHE A 10 -8.118 -7.788 -25.005 1.00 0.00 D ATOM 147 DB3 PHE A 10 -8.024 -8.466 -26.652 1.00 0.00 D ATOM 148 DD1 PHE A 10 -5.828 -8.378 -27.866 1.00 0.00 D ATOM 149 DD2 PHE A 10 -6.184 -7.483 -23.719 1.00 0.00 D ATOM 150 DE1 PHE A 10 -3.414 -8.731 -27.585 1.00 0.00 D ATOM 151 DE2 PHE A 10 -3.769 -7.835 -23.433 1.00 0.00 D ATOM 152 DZ PHE A 10 -2.379 -8.460 -25.367 1.00 0.00 D ATOM 153 N TYR A 11 -10.345 -5.616 -26.312 1.00 0.00 N ATOM 154 CA TYR A 11 -11.751 -5.579 -26.697 1.00 0.00 C ATOM 155 C TYR A 11 -11.995 -4.659 -27.886 1.00 0.00 C ATOM 156 O TYR A 11 -12.913 -4.906 -28.676 1.00 0.00 O ATOM 157 CB TYR A 11 -12.610 -5.139 -25.511 1.00 0.00 C ATOM 158 CG TYR A 11 -12.819 -6.218 -24.471 1.00 0.00 C ATOM 159 CD1 TYR A 11 -12.576 -7.553 -24.768 1.00 0.00 C ATOM 160 CD2 TYR A 11 -13.261 -5.901 -23.193 1.00 0.00 C ATOM 161 CE1 TYR A 11 -12.766 -8.541 -23.821 1.00 0.00 C ATOM 162 CE2 TYR A 11 -13.454 -6.883 -22.240 1.00 0.00 C ATOM 163 CZ TYR A 11 -13.205 -8.201 -22.559 1.00 0.00 C ATOM 164 OH TYR A 11 -13.396 -9.182 -21.613 1.00 0.00 O ATOM 165 D TYR A 11 -10.120 -5.067 -25.482 1.00 0.00 D ATOM 166 DA TYR A 11 -12.059 -6.569 -27.026 1.00 0.00 D ATOM 167 DB2 TYR A 11 -12.126 -4.294 -25.021 1.00 0.00 D ATOM 168 DB3 TYR A 11 -13.590 -4.839 -25.880 1.00 0.00 D ATOM 169 DD1 TYR A 11 -12.232 -7.838 -25.749 1.00 0.00 D ATOM 170 DD2 TYR A 11 -13.457 -4.870 -22.940 1.00 0.00 D ATOM 171 DE1 TYR A 11 -12.572 -9.574 -24.068 1.00 0.00 D ATOM 172 DE2 TYR A 11 -13.798 -6.619 -21.251 1.00 0.00 D ATOM 173 DH TYR A 11 -13.707 -8.783 -20.774 1.00 0.00 D ATOM 174 N TRP A 12 -11.194 -3.602 -28.031 1.00 0.00 N ATOM 175 CA TRP A 12 -11.371 -2.680 -29.147 1.00 0.00 C ATOM 176 C TRP A 12 -10.822 -3.245 -30.451 1.00 0.00 C ATOM 177 O TRP A 12 -11.324 -2.905 -31.528 1.00 0.00 O ATOM 178 CB TRP A 12 -10.703 -1.340 -28.835 1.00 0.00 C ATOM 179 CG TRP A 12 -11.507 -0.468 -27.920 1.00 0.00 C ATOM 180 CD1 TRP A 12 -11.397 -0.382 -26.563 1.00 0.00 C ATOM 181 CD2 TRP A 12 -12.545 0.445 -28.297 1.00 0.00 C ATOM 182 NE1 TRP A 12 -12.302 0.527 -26.071 1.00 0.00 N ATOM 183 CE2 TRP A 12 -13.019 1.049 -27.116 1.00 0.00 C ATOM 184 CE3 TRP A 12 -13.120 0.810 -29.519 1.00 0.00 C ATOM 185 CZ2 TRP A 12 -14.040 1.997 -27.120 1.00 0.00 C ATOM 186 CZ3 TRP A 12 -14.133 1.751 -29.520 1.00 0.00 C ATOM 187 CH2 TRP A 12 -14.583 2.334 -28.329 1.00 0.00 C ATOM 188 D TRP A 12 -10.427 -3.362 -27.402 1.00 0.00 D ATOM 189 DA TRP A 12 -12.437 -2.497 -29.286 1.00 0.00 D ATOM 190 DB2 TRP A 12 -9.742 -1.529 -28.357 1.00 0.00 D ATOM 191 DB3 TRP A 12 -10.552 -0.796 -29.768 1.00 0.00 D ATOM 192 DD1 TRP A 12 -10.700 -0.946 -25.963 1.00 0.00 D ATOM 193 DE1 TRP A 12 -12.421 0.774 -25.088 1.00 0.00 D ATOM 194 DE3 TRP A 12 -12.780 0.366 -30.443 1.00 0.00 D ATOM 195 DH2 TRP A 12 -15.376 3.066 -28.366 1.00 0.00 D ATOM 196 DZ2 TRP A 12 -14.389 2.448 -26.203 1.00 0.00 D ATOM 197 DZ3 TRP A 12 -14.585 2.042 -30.457 1.00 0.00 D ATOM 198 N HIS A 13 -9.801 -4.102 -30.378 1.00 0.00 N ATOM 199 CA HIS A 13 -9.227 -4.680 -31.587 1.00 0.00 C ATOM 200 C HIS A 13 -10.095 -5.793 -32.159 1.00 0.00 C ATOM 201 O HIS A 13 -10.031 -6.065 -33.363 1.00 0.00 O ATOM 202 CB HIS A 13 -7.820 -5.207 -31.301 1.00 0.00 C ATOM 203 CG HIS A 13 -6.792 -4.131 -31.142 1.00 0.00 C ATOM 204 ND1 HIS A 13 -6.302 -3.406 -32.207 1.00 0.00 N ATOM 205 CD2 HIS A 13 -6.161 -3.656 -30.042 1.00 0.00 C ATOM 206 CE1 HIS A 13 -5.414 -2.531 -31.770 1.00 0.00 C ATOM 207 NE2 HIS A 13 -5.310 -2.662 -30.459 1.00 0.00 N ATOM 208 D HIS A 13 -9.359 -4.409 -29.511 1.00 0.00 D ATOM 209 DA HIS A 13 -9.144 -3.900 -32.344 1.00 0.00 D ATOM 210 DB2 HIS A 13 -7.843 -5.785 -30.377 1.00 0.00 D ATOM 211 DB3 HIS A 13 -7.509 -5.845 -32.128 1.00 0.00 D ATOM 212 DD2 HIS A 13 -6.301 -3.995 -29.026 1.00 0.00 D ATOM 213 DE1 HIS A 13 -4.866 -1.828 -32.380 1.00 0.00 D ATOM 214 DE2 HIS A 13 -4.697 -2.115 -29.855 1.00 0.00 D ATOM 215 N LYS A 14 -10.905 -6.444 -31.322 1.00 0.00 N ATOM 216 CA LYS A 14 -11.763 -7.520 -31.805 1.00 0.00 C ATOM 217 C LYS A 14 -12.981 -6.978 -32.543 1.00 0.00 C ATOM 218 O LYS A 14 -13.417 -7.564 -33.540 1.00 0.00 O ATOM 219 CB LYS A 14 -12.196 -8.410 -30.640 1.00 0.00 C ATOM 220 CG LYS A 14 -11.091 -9.298 -30.092 1.00 0.00 C ATOM 221 CD LYS A 14 -11.589 -10.150 -28.936 1.00 0.00 C ATOM 222 CE LYS A 14 -10.476 -11.017 -28.371 1.00 0.00 C ATOM 223 NZ LYS A 14 -10.943 -11.837 -27.219 1.00 0.00 N ATOM 224 D LYS A 14 -10.987 -6.253 -30.324 1.00 0.00 D ATOM 225 DA LYS A 14 -11.196 -8.136 -32.503 1.00 0.00 D ATOM 226 DB2 LYS A 14 -12.546 -7.775 -29.826 1.00 0.00 D ATOM 227 DB3 LYS A 14 -13.006 -9.057 -30.976 1.00 0.00 D ATOM 228 DD2 LYS A 14 -11.954 -9.500 -28.141 1.00 0.00 D ATOM 229 DD3 LYS A 14 -12.387 -10.804 -29.288 1.00 0.00 D ATOM 230 DE2 LYS A 14 -10.119 -11.693 -29.148 1.00 0.00 D ATOM 231 DE3 LYS A 14 -9.663 -10.378 -28.026 1.00 0.00 D ATOM 232 DG2 LYS A 14 -10.739 -9.963 -30.881 1.00 0.00 D ATOM 233 DG3 LYS A 14 -10.273 -8.675 -29.731 1.00 0.00 D ATOM 234 DZ1 LYS A 14 -10.160 -12.418 -26.856 1.00 0.00 D ATOM 235 DZ2 LYS A 14 -11.286 -11.217 -26.458 1.00 0.00 D ATOM 236 DZ3 LYS A 14 -11.717 -12.463 -27.519 1.00 0.00 D ATOM 237 N ARG A 15 -13.543 -5.865 -32.069 1.00 0.00 N ATOM 238 CA ARG A 15 -14.709 -5.275 -32.714 1.00 0.00 C ATOM 239 C ARG A 15 -14.360 -4.533 -33.997 1.00 0.00 C ATOM 240 O ARG A 15 -15.237 -4.351 -34.848 1.00 0.00 O ATOM 241 CB ARG A 15 -15.421 -4.324 -31.749 1.00 10.00 C ATOM 242 CG ARG A 15 -16.040 -5.012 -30.543 1.00 10.00 C ATOM 243 CD ARG A 15 -17.207 -5.897 -30.950 1.00 10.00 C ATOM 244 NE ARG A 15 -18.309 -5.123 -31.513 1.00 10.00 N ATOM 245 CZ ARG A 15 -19.293 -5.644 -32.240 1.00 10.00 C ATOM 246 NH1 ARG A 15 -19.314 -6.945 -32.495 1.00 10.00 N ATOM 247 NH2 ARG A 15 -20.256 -4.864 -32.712 1.00 10.00 N ATOM 248 D ARG A 15 -13.215 -5.356 -31.248 1.00 0.00 D ATOM 249 DA ARG A 15 -15.400 -6.073 -32.981 1.00 0.00 D ATOM 250 DB2 ARG A 15 -14.699 -3.595 -31.381 1.00 10.00 D ATOM 251 DB3 ARG A 15 -16.219 -3.812 -32.287 1.00 10.00 D ATOM 252 DD2 ARG A 15 -16.877 -6.620 -31.694 1.00 10.00 D ATOM 253 DD3 ARG A 15 -17.580 -6.417 -30.067 1.00 10.00 D ATOM 254 DE ARG A 15 -18.325 -4.118 -31.338 1.00 10.00 D ATOM 255 DG2 ARG A 15 -15.289 -5.637 -30.060 1.00 10.00 D ATOM 256 DG3 ARG A 15 -16.409 -4.258 -29.848 1.00 10.00 D ATOM 257 DH11 ARG A 15 -18.579 -7.553 -32.136 1.00 10.00 D ATOM 258 DH12 ARG A 15 -20.071 -7.340 -33.053 1.00 10.00 D ATOM 259 DH21 ARG A 15 -20.242 -3.863 -32.518 1.00 10.00 D ATOM 260 DH22 ARG A 15 -21.010 -5.265 -33.270 1.00 10.00 D ATOM 261 N GLN A 16 -13.107 -4.104 -34.155 1.00 0.00 N ATOM 262 CA GLN A 16 -12.715 -3.387 -35.363 1.00 0.00 C ATOM 263 C GLN A 16 -12.453 -4.341 -36.522 1.00 0.00 C ATOM 264 O GLN A 16 -12.768 -4.023 -37.674 1.00 0.00 O ATOM 265 CB GLN A 16 -11.477 -2.531 -35.087 1.00 0.00 C ATOM 266 CG GLN A 16 -11.109 -1.586 -36.219 1.00 0.00 C ATOM 267 CD GLN A 16 -9.920 -0.708 -35.881 1.00 0.00 C ATOM 268 OE1 GLN A 16 -9.334 -0.824 -34.804 1.00 0.00 O ATOM 269 NE2 GLN A 16 -9.557 0.177 -36.802 1.00 0.00 N ATOM 270 D GLN A 16 -12.356 -4.235 -33.477 1.00 0.00 D ATOM 271 DA GLN A 16 -13.525 -2.719 -35.656 1.00 0.00 D ATOM 272 DB2 GLN A 16 -11.660 -1.928 -34.198 1.00 0.00 D ATOM 273 DB3 GLN A 16 -10.626 -3.191 -34.916 1.00 0.00 D ATOM 274 DG2 GLN A 16 -10.856 -2.171 -37.103 1.00 0.00 D ATOM 275 DG3 GLN A 16 -11.959 -0.937 -36.431 1.00 0.00 D ATOM 276 DE21 GLN A 16 -10.071 0.239 -37.681 1.00 0.00 D ATOM 277 DE22 GLN A 16 -8.764 0.795 -36.631 1.00 0.00 D ATOM 278 N ASN A 17 -11.882 -5.514 -36.238 1.00 0.00 N ATOM 279 CA ASN A 17 -11.600 -6.473 -37.300 1.00 0.00 C ATOM 280 C ASN A 17 -12.869 -7.154 -37.797 1.00 0.00 C ATOM 281 O ASN A 17 -12.953 -7.519 -38.975 1.00 0.00 O ATOM 282 CB ASN A 17 -10.595 -7.517 -36.813 1.00 0.00 C ATOM 283 CG ASN A 17 -9.203 -6.944 -36.631 1.00 0.00 C ATOM 284 OD1 ASN A 17 -8.725 -6.169 -37.460 1.00 0.00 O ATOM 285 ND2 ASN A 17 -8.544 -7.324 -35.543 1.00 0.00 N ATOM 286 D ASN A 17 -11.610 -5.821 -35.304 1.00 0.00 D ATOM 287 DA ASN A 17 -11.152 -5.945 -38.142 1.00 0.00 D ATOM 288 DB2 ASN A 17 -10.927 -7.909 -35.852 1.00 0.00 D ATOM 289 DB3 ASN A 17 -10.536 -8.322 -37.545 1.00 0.00 D ATOM 290 DD21 ASN A 17 -7.603 -6.971 -35.367 1.00 0.00 D ATOM 291 DD22 ASN A 17 -8.979 -7.968 -34.883 1.00 0.00 D ATOM 292 N GLU A 18 -13.860 -7.335 -36.923 1.00 0.00 N ATOM 293 CA GLU A 18 -15.108 -7.974 -37.320 1.00 0.00 C ATOM 294 C GLU A 18 -16.016 -7.048 -38.118 1.00 0.00 C ATOM 295 O GLU A 18 -16.891 -7.536 -38.842 1.00 0.00 O ATOM 296 CB GLU A 18 -15.854 -8.487 -36.086 1.00 0.00 C ATOM 297 CG GLU A 18 -15.201 -9.688 -35.421 1.00 0.00 C ATOM 298 CD GLU A 18 -15.961 -10.160 -34.197 1.00 0.00 C ATOM 299 OE1 GLU A 18 -16.936 -9.485 -33.803 1.00 0.00 O ATOM 300 OE2 GLU A 18 -15.585 -11.207 -33.629 1.00 0.00 O ATOM 301 D GLU A 18 -13.827 -7.052 -35.944 1.00 0.00 D ATOM 302 DA GLU A 18 -14.876 -8.833 -37.949 1.00 0.00 D ATOM 303 DB2 GLU A 18 -15.904 -7.686 -35.349 1.00 0.00 D ATOM 304 DB3 GLU A 18 -16.862 -8.778 -36.382 1.00 0.00 D ATOM 305 DG2 GLU A 18 -15.163 -10.512 -36.133 1.00 0.00 D ATOM 306 DG3 GLU A 18 -14.192 -9.417 -35.109 1.00 0.00 D ATOM 307 N ASP A 19 -15.832 -5.734 -38.003 1.00 0.00 N ATOM 308 CA ASP A 19 -16.656 -4.779 -38.735 1.00 0.00 C ATOM 309 C ASP A 19 -16.155 -4.553 -40.156 1.00 0.00 C ATOM 310 O ASP A 19 -16.962 -4.402 -41.080 1.00 0.00 O ATOM 311 CB ASP A 19 -16.711 -3.446 -37.984 1.00 0.00 C ATOM 312 CG ASP A 19 -17.674 -2.461 -38.616 1.00 0.00 C ATOM 313 OD1 ASP A 19 -18.900 -2.644 -38.463 1.00 0.00 O ATOM 314 OD2 ASP A 19 -17.206 -1.503 -39.267 1.00 0.00 O ATOM 315 D ASP A 19 -15.122 -5.302 -37.412 1.00 0.00 D ATOM 316 DA ASP A 19 -17.672 -5.168 -38.798 1.00 0.00 D ATOM 317 DB2 ASP A 19 -17.038 -3.628 -36.960 1.00 0.00 D ATOM 318 DB3 ASP A 19 -15.718 -2.996 -37.985 1.00 0.00 D ATOM 319 N SER A 20 -14.835 -4.526 -40.351 1.00 0.00 N ATOM 320 CA SER A 20 -14.273 -4.316 -41.679 1.00 0.00 C ATOM 321 C SER A 20 -14.330 -5.566 -42.546 1.00 0.00 C ATOM 322 O SER A 20 -14.281 -5.452 -43.776 1.00 0.00 O ATOM 323 CB SER A 20 -12.825 -3.834 -41.567 1.00 0.00 C ATOM 324 OG SER A 20 -12.244 -3.664 -42.848 1.00 0.00 O ATOM 325 D SER A 20 -14.139 -4.645 -39.615 1.00 0.00 D ATOM 326 DA SER A 20 -14.845 -3.537 -42.182 1.00 0.00 D ATOM 327 DB2 SER A 20 -12.809 -2.879 -41.042 1.00 0.00 D ATOM 328 DB3 SER A 20 -12.248 -4.573 -41.012 1.00 0.00 D ATOM 329 DG SER A 20 -11.318 -3.355 -42.758 1.00 0.00 D ATOM 330 N THR A 21 -14.432 -6.745 -41.942 1.00 0.00 N ATOM 331 CA THR A 21 -14.493 -7.990 -42.698 1.00 0.00 C ATOM 332 C THR A 21 -15.918 -8.530 -42.751 1.00 0.00 C ATOM 333 O THR A 21 -16.459 -8.778 -43.829 1.00 0.00 O ATOM 334 CB THR A 21 -13.569 -9.064 -42.093 1.00 0.00 C ATOM 335 OG1 THR A 21 -13.970 -9.340 -40.746 1.00 0.00 O ATOM 336 CG2 THR A 21 -12.124 -8.589 -42.101 1.00 0.00 C ATOM 337 D THR A 21 -14.475 -6.871 -40.931 1.00 0.00 D ATOM 338 DA THR A 21 -14.165 -7.805 -43.721 1.00 0.00 D ATOM 339 DB THR A 21 -13.636 -9.976 -42.686 1.00 0.00 D ATOM 340 DG1 THR A 21 -13.895 -8.529 -40.201 1.00 0.00 D ATOM 341 DG21 THR A 21 -11.476 -9.362 -41.689 1.00 0.00 D ATOM 342 DG22 THR A 21 -11.810 -8.370 -43.122 1.00 0.00 D ATOM 343 DG23 THR A 21 -12.025 -7.686 -41.499 1.00 0.00 D TER END """ loop = [ (m1_str, 1, [[[4,5], [9]]]), (m2_str, 2, [[[4,5], [9]], [[4,5], [10]]]), (m3_str, 2, [[[4,6], [7]], [[4,8], [9]]]), (m4_str, 6, [[[4, 6], [7, 8, 9]], [[1, 0], [10, 11, 12]]]), (m5_str, 5, [[[4,6], [7]], [[4,8], [9]], [[14,16], [17,18,19]]]), (m6_str, 4, [[[1,0], [11,12,13]], [[23,22],[34]]]), (m7_str, 4, [[[0, 1], [5]], [[1, 0], [2, 3, 4]]]), #[[[0, 1], [2, 3, 4]], [[1, 0], [5]]]), (m8_str, 1, [[[1, 0], [12]]]), (m9_str, 4, [[[4, 6], [10, 11, 12]], [[4, 5], [9]]]), (m10_str,7, [[[4, 6], [13, 14, 15]], [[5, 7], [16, 17, 18]], [[1, 0], [8]]]), (m11_str,10,[[[4, 6], [10, 11, 12]], [[4, 5], [9]], [[17, 19], [26, 27, 28]], [[18, 20], [29, 30, 31]]]), (m12_str,1, [[[4, 5], [9]]]), (m13_str,5, [[[4, 6], [7]], [[4, 8], [9]], [[14, 16], [17, 18, 19]]]), (m14_str,7, [[[1, 2], [8, 9, 10]], [[1, 3], [11]], [[1, 0], [5, 6, 7]]]), (m15_str,1, [[[1, 0], [11]]]), (m16_str,0, []), (m17_str,1, [[[1, 0], [11]]]), # no shortcut: (m17_str,1, [[[1, 0], [11]]]) (m18_str,0, []), (m19_str,3, [[[6, 7], [15, 16, 17]]]) ] def exercise_00(debug=True): mon_lib_srv = monomer_library.server.server() ener_lib = monomer_library.server.ener_lib() for i, l in enumerate(loop): #print(i,"*"*10) ppf = monomer_library.pdb_interpretation.process( mon_lib_srv = mon_lib_srv, ener_lib = ener_lib, raw_records = flex.std_string(l[0].splitlines()), force_symmetry = True) geometry = ppf.geometry_restraints_manager( show_energies = False, plain_pairs_radius = 5.0) restraints_manager = mmtbx.restraints.manager( geometry = geometry, normalization = False) ph = ppf.all_chain_proxies.pdb_hierarchy atoms = ph.atoms() ppf.all_chain_proxies.pdb_inp.write_pdb_file(file_name = "m%s.pdb"%str(i)) sel = hydrogens.rotatable(pdb_hierarchy=ph, mon_lib_srv=mon_lib_srv, restraints_manager = restraints_manager, log=None, use_shortcut=False) #for it in sel: # print(atoms[it[0][0]].i_seq,atoms[it[0][1]].i_seq, "<>", [atoms[j].i_seq for j in it[1]]) # print(atoms[it[0][0]].name,atoms[it[0][1]].name, "<>", [atoms[j].name for j in it[1]]) # print() assert sel == l[2], "%s != %s" % (sel, l[2]) assert hydrogens.count_rotatable(sel) == l[1] def exercise_01(): pdb_inp = iotbx.pdb.input(source_info=None, lines=m5_str) ph = pdb_inp.construct_hierarchy() xrs_answer = pdb_inp.xray_structure_simple() xrs_answer.switch_to_neutron_scattering_dictionary() ph.write_pdb_file(file_name = "answer.pdb") f_calc = xrs_answer.structure_factors(d_min=1).f_calc() fft_map = f_calc.fft_map(resolution_factor=0.1) fft_map.apply_sigma_scaling() map_data = fft_map.real_map_unpadded() # mon_lib_srv = monomer_library.server.server() ener_lib = monomer_library.server.ener_lib() ppf = monomer_library.pdb_interpretation.process( mon_lib_srv = mon_lib_srv, ener_lib = ener_lib, raw_records = flex.std_string(m5_str_HD_rotated.splitlines()), force_symmetry = True) geometry = ppf.geometry_restraints_manager( show_energies = False, plain_pairs_radius = 5.0) restraints_manager = mmtbx.restraints.manager( geometry = geometry, normalization = False) xrs = ppf.all_chain_proxies.pdb_inp.xray_structure_simple() ph = ppf.all_chain_proxies.pdb_hierarchy ph.write_pdb_file(file_name = "poor.pdb") xrs.switch_to_neutron_scattering_dictionary() f_calc_poor = f_calc.structure_factors_from_scatterers( xray_structure = xrs).f_calc() # rotatable_h_selection = hydrogens.rotatable( pdb_hierarchy = ph, mon_lib_srv = mon_lib_srv, restraints_manager = restraints_manager, log = None) hydrogens.fit_rotatable(pdb_hierarchy=ph, xray_structure=xrs, map_data=map_data,rotatable_h_selection=rotatable_h_selection) ph.write_pdb_file(file_name = "result.pdb") # f_calc_fixed = f_calc.structure_factors_from_scatterers( xray_structure = xrs).f_calc() def r_factor(x,y): n = flex.sum( flex.abs( abs(x).data() - abs(y).data() ) ) d = flex.sum( flex.abs( abs(x).data() + abs(y).data() ) )/2 return n/d assert r_factor(f_calc, f_calc_poor) > 0.2 assert r_factor(f_calc, f_calc_fixed) < 0.015 def exercise_02(debug=False): mon_lib_srv = monomer_library.server.server() ener_lib = monomer_library.server.ener_lib() ppf = monomer_library.pdb_interpretation.process( mon_lib_srv = mon_lib_srv, ener_lib = ener_lib, raw_records = flex.std_string(exercise_02_str.splitlines()), force_symmetry = True) geometry = ppf.geometry_restraints_manager( show_energies = False, plain_pairs_radius = 5.0) restraints_manager = mmtbx.restraints.manager( geometry = geometry, normalization = False) ph = ppf.all_chain_proxies.pdb_hierarchy sel = hydrogens.rotatable(pdb_hierarchy=ph, mon_lib_srv=mon_lib_srv, restraints_manager = restraints_manager, log = None) n_rot_h = hydrogens.count_rotatable(sel) assert n_rot_h == 43, n_rot_h def exercise_03(): for pdb_str in [all_aa_all_h, all_aa_all_d]: pdb_inp = iotbx.pdb.input(source_info=None, lines=all_aa_all_d) m = mmtbx.model.manager(model_input = pdb_inp, log=null_out()) m.process(make_restraints=True) r1 = mmtbx.hydrogens.rotatable( pdb_hierarchy = m.get_hierarchy(), mon_lib_srv = m.get_mon_lib_srv(), restraints_manager = m.get_restraints_manager(), log = null_out(), use_shortcut = True) r2 = mmtbx.hydrogens.rotatable( pdb_hierarchy = m.get_hierarchy(), mon_lib_srv = m.get_mon_lib_srv(), restraints_manager = m.get_restraints_manager(), log = null_out(), use_shortcut = False) # Ideally this is what it should be. But dynamic modifications, adding planes # etc make it hard to achieve. According to Nigel: H in ASP, plane is added # only if HD2/DD2 is present. #assert r1 == r2 if (__name__ == "__main__"): t0 = time.time() exercise_00() exercise_01() exercise_02() exercise_03() print("Total time: %-8.4f"%(time.time()-t0)) print("OK")