from __future__ import absolute_import, division, print_function import iotbx.pdb import iotbx.pdb.amino_acid_codes ala_h = """ CRYST1 22.664 22.687 23.318 90.00 90.00 90.00 P 1 ATOM 1 N ALA 12.208 10.150 12.482 1.00 0.00 N ATOM 2 CA ALA 11.068 11.053 12.388 1.00 0.00 C ATOM 3 C ALA 10.345 10.870 11.059 1.00 0.00 C ATOM 4 O ALA 10.972 10.843 9.999 1.00 0.00 O ATOM 5 CB ALA 11.525 12.494 12.548 1.00 0.00 C ATOM 6 H ALA 12.574 9.969 11.725 1.00 0.00 H ATOM 7 HA ALA 10.443 10.853 13.103 1.00 0.00 H ATOM 8 HB1 ALA 11.946 12.597 13.415 1.00 0.00 H ATOM 9 HB2 ALA 12.159 12.704 11.845 1.00 0.00 H ATOM 10 HB3 ALA 10.753 13.078 12.482 1.00 0.00 H TER END """ ala = """ CRYST1 22.664 22.687 23.318 90.00 90.00 90.00 P 1 ATOM N ALA 12.209 10.151 12.481 1.00 0.00 N ATOM CA ALA 11.069 11.055 12.388 1.00 0.00 C ATOM C ALA 10.347 10.872 11.058 1.00 0.00 C ATOM O ALA 10.973 10.843 9.999 1.00 0.00 O ATOM CB ALA 11.525 12.496 12.547 1.00 0.00 C TER END """ arg_h = """ CRYST1 25.402 27.627 23.258 90.00 90.00 90.00 P 1 ATOM N ARG 12.731 16.982 12.482 1.00 0.00 N ATOM CA ARG 13.349 15.664 12.419 1.00 0.00 C ATOM C ARG 14.865 15.774 12.534 1.00 0.00 C ATOM O ARG 15.402 16.855 12.775 1.00 0.00 O ATOM CB ARG 12.977 14.962 11.110 1.00 0.00 C ATOM CG ARG 11.482 14.715 10.929 1.00 0.00 C ATOM CD ARG 10.967 13.561 11.786 1.00 0.00 C ATOM NE ARG 11.479 12.262 11.342 1.00 0.00 N ATOM CZ ARG 12.518 11.607 11.866 1.00 0.00 C ATOM NH1 ARG 13.222 12.090 12.890 1.00 0.00 N ATOM NH2 ARG 12.863 10.434 11.352 1.00 0.00 N ATOM H ARG 13.262 17.627 12.277 1.00 0.00 H ATOM HA ARG 13.024 15.119 13.166 1.00 0.00 H ATOM HB2 ARG 13.275 15.511 10.369 1.00 0.00 H ATOM HB3 ARG 13.425 14.102 11.080 1.00 0.00 H ATOM HG2 ARG 11.309 14.499 10.000 1.00 0.00 H ATOM HG3 ARG 10.995 15.516 11.179 1.00 0.00 H ATOM HD2 ARG 10.000 13.533 11.716 1.00 0.00 H ATOM HD3 ARG 11.221 13.702 12.710 1.00 0.00 H ATOM HE ARG 11.073 11.887 10.683 1.00 0.00 H ATOM HH11 ARG 13.882 11.630 13.193 1.00 0.00 H ATOM HH12 ARG 13.040 12.842 13.258 1.00 0.00 H ATOM HH21 ARG 13.530 10.000 11.680 1.00 0.00 H ATOM HH22 ARG 12.421 10.106 10.692 1.00 0.00 H TER END """ arg = """ CRYST1 25.402 27.627 23.258 90.00 90.00 90.00 P 1 ATOM N ARG 12.731 16.982 12.482 1.00 10.00 N ATOM CA ARG 13.349 15.664 12.419 1.00 10.00 C ATOM C ARG 14.865 15.774 12.534 1.00 10.00 C ATOM O ARG 15.402 16.855 12.775 1.00 10.00 O ATOM CB ARG 12.977 14.962 11.110 1.00 10.00 C ATOM CG ARG 11.482 14.715 10.929 1.00 10.00 C ATOM CD ARG 10.967 13.561 11.786 1.00 10.00 C ATOM NE ARG 11.479 12.262 11.342 1.00 10.00 N ATOM CZ ARG 12.518 11.607 11.866 1.00 10.00 C ATOM NH1 ARG 13.222 12.090 12.890 1.00 10.00 N ATOM NH2 ARG 12.863 10.434 11.352 1.00 10.00 N TER END """ asn_h = """ CRYST1 23.559 24.773 24.641 90.00 90.00 90.00 P 1 ATOM N ASN 10.214 11.918 12.863 1.00 0.00 N ATOM CA ASN 11.393 12.766 12.988 1.00 0.00 C ATOM C ASN 11.281 14.013 12.118 1.00 0.00 C ATOM O ASN 10.740 13.964 11.013 1.00 0.00 O ATOM CB ASN 12.652 11.983 12.612 1.00 0.00 C ATOM CG ASN 12.869 10.770 13.495 1.00 0.00 C ATOM OD1 ASN 11.941 10.284 14.141 1.00 0.00 O ATOM ND2 ASN 14.101 10.275 13.528 1.00 0.00 N ATOM H ASN 9.484 12.293 13.120 1.00 0.00 H ATOM HA ASN 11.482 13.054 13.920 1.00 0.00 H ATOM HB2 ASN 13.424 12.563 12.702 1.00 0.00 H ATOM HB3 ASN 12.572 11.676 11.695 1.00 0.00 H ATOM HD21 ASN 14.276 9.588 14.015 1.00 0.00 H ATOM HD22 ASN 14.724 10.642 13.063 1.00 0.00 H TER END """ asn = """ CRYST1 23.559 24.773 24.641 90.00 90.00 90.00 P 1 ATOM N ASN 10.214 11.918 12.863 1.00 0.00 N ATOM CA ASN 11.393 12.766 12.988 1.00 0.00 C ATOM C ASN 11.281 14.013 12.118 1.00 0.00 C ATOM O ASN 10.740 13.964 11.013 1.00 0.00 O ATOM CB ASN 12.652 11.983 12.612 1.00 0.00 C ATOM CG ASN 12.869 10.770 13.495 1.00 0.00 C ATOM OD1 ASN 11.941 10.284 14.141 1.00 0.00 O ATOM ND2 ASN 14.101 10.275 13.528 1.00 0.00 N TER END """ asp_h = """ CRYST1 24.331 23.901 23.964 90.00 90.00 90.00 P 1 ATOM N ASP 9.845 11.565 11.028 1.00 0.00 N ATOM CA ASP 10.952 11.701 11.966 1.00 0.00 C ATOM C ASP 10.669 12.803 12.980 1.00 0.00 C ATOM O ASP 10.510 13.968 12.616 1.00 0.00 O ATOM CB ASP 12.250 12.005 11.215 1.00 0.00 C ATOM CG ASP 13.440 12.152 12.144 1.00 0.00 C ATOM OD1 ASP 14.076 11.187 12.405 1.00 0.00 O ATOM OD2 ASP 13.731 13.361 12.617 1.00 0.00 O ATOM H ASP 10.044 11.133 10.312 1.00 0.00 H ATOM HA ASP 11.068 10.867 12.448 1.00 0.00 H ATOM HB2 ASP 12.145 12.835 10.726 1.00 0.00 H ATOM HB3 ASP 12.437 11.278 10.601 1.00 0.00 H ATOM HD2 ASP 13.087 13.974 12.287 1.00 0.00 H TER END """ asp = """ CRYST1 24.331 23.901 23.964 90.00 90.00 90.00 P 1 ATOM N ASP 10.032 11.934 11.014 1.00 0.00 N ATOM CA ASP 11.142 11.756 11.942 1.00 0.00 C ATOM C ASP 11.152 12.864 12.989 1.00 0.00 C ATOM O ASP 10.545 13.918 12.798 1.00 0.00 O ATOM CB ASP 12.471 11.744 11.185 1.00 0.00 C ATOM CG ASP 13.663 11.563 12.104 1.00 0.00 C ATOM OD1 ASP 14.056 10.402 12.348 1.00 0.00 O ATOM OD2 ASP 14.208 12.580 12.582 1.00 0.00 O TER END """ cys_h = """ CRYST1 22.148 23.227 25.463 90.00 90.00 90.00 P 1 ATOM 1 N CYS 9.145 11.906 12.895 1.00 0.00 N ATOM 2 CA CYS 10.591 11.757 12.789 1.00 0.00 C ATOM 3 C CYS 11.229 11.684 14.172 1.00 0.00 C ATOM 4 O CYS 11.131 12.623 14.962 1.00 0.00 O ATOM 5 CB CYS 11.190 12.923 12.001 1.00 0.00 C ATOM 6 SG CYS 10.562 13.076 10.312 1.00 0.00 S ATOM 7 H CYS 8.791 11.444 13.528 1.00 0.00 H ATOM 8 HA CYS 10.794 10.934 12.317 1.00 0.00 H ATOM 9 HB2 CYS 10.988 13.749 12.467 1.00 0.00 H ATOM 10 HB3 CYS 12.151 12.802 11.949 1.00 0.00 H ATOM 11 HG CYS 10.815 12.070 9.709 1.00 0.00 H TER END """ cys = """ CRYST1 22.148 23.227 25.463 90.00 90.00 90.00 P 1 ATOM N CYS 9.141 11.902 12.891 1.00 0.00 N ATOM CA CYS 10.587 11.755 12.790 1.00 0.00 C ATOM C CYS 11.220 11.681 14.174 1.00 0.00 C ATOM O CYS 11.156 12.635 14.949 1.00 0.00 O ATOM CB CYS 11.187 12.923 12.005 1.00 0.00 C ATOM SG CYS 10.565 13.078 10.314 1.00 0.00 S TER END """ gln_h = """ CRYST1 25.084 23.384 24.805 90.00 90.00 90.00 P 1 ATOM N GLN 12.552 11.912 8.793 1.00 0.00 N ATOM CA GLN 12.794 11.266 10.077 1.00 0.00 C ATOM C GLN 11.486 11.088 10.841 1.00 0.00 C ATOM O GLN 11.063 9.965 11.114 1.00 0.00 O ATOM CB GLN 13.778 12.090 10.909 1.00 0.00 C ATOM CG GLN 14.166 11.449 12.233 1.00 0.00 C ATOM CD GLN 15.185 12.267 13.001 1.00 0.00 C ATOM OE1 GLN 15.609 13.332 12.552 1.00 0.00 O ATOM NE2 GLN 15.585 11.772 14.167 1.00 0.00 N ATOM H GLN 11.841 12.395 8.773 1.00 0.00 H ATOM HA GLN 13.185 10.380 9.926 1.00 0.00 H ATOM HB2 GLN 13.376 12.951 11.105 1.00 0.00 H ATOM HB3 GLN 14.590 12.218 10.394 1.00 0.00 H ATOM HG2 GLN 14.550 10.575 12.061 1.00 0.00 H ATOM HG3 GLN 13.376 11.361 12.789 1.00 0.00 H ATOM HE21 GLN 15.266 11.024 14.448 1.00 0.00 H ATOM HE22 GLN 16.162 12.199 14.640 1.00 0.00 H TER END """ gln = """ CRYST1 25.084 23.384 24.805 90.00 90.00 90.00 P 1 ATOM N GLN 12.552 11.912 8.793 1.00 0.00 N ATOM CA GLN 12.794 11.266 10.077 1.00 0.00 C ATOM C GLN 11.486 11.088 10.841 1.00 0.00 C ATOM O GLN 11.063 9.965 11.114 1.00 0.00 O ATOM CB GLN 13.778 12.090 10.909 1.00 0.00 C ATOM CG GLN 14.166 11.449 12.233 1.00 0.00 C ATOM CD GLN 15.185 12.267 13.001 1.00 0.00 C ATOM OE1 GLN 15.609 13.332 12.552 1.00 0.00 O ATOM NE2 GLN 15.585 11.772 14.167 1.00 0.00 N TER END """ glu_h = """ CRYST1 26.121 25.436 23.126 90.00 90.00 90.00 P 1 ATOM 1 N GLU 14.108 13.722 10.100 1.00 0.00 N ATOM 2 CA GLU 13.921 13.963 11.525 1.00 0.00 C ATOM 3 C GLU 15.247 14.308 12.194 1.00 0.00 C ATOM 4 O GLU 15.377 15.349 12.837 1.00 0.00 O ATOM 5 CB GLU 13.304 12.735 12.196 1.00 0.00 C ATOM 6 CG GLU 11.939 12.350 11.647 1.00 0.00 C ATOM 7 CD GLU 11.354 11.134 12.339 1.00 0.00 C ATOM 8 OE1 GLU 10.290 10.744 11.992 1.00 0.00 O ATOM 9 OE2 GLU 12.058 10.554 13.306 1.00 0.00 O ATOM 10 H GLU 14.917 13.526 9.882 1.00 0.00 H ATOM 11 HA GLU 13.309 14.719 11.647 1.00 0.00 H ATOM 12 HB2 GLU 13.898 11.979 12.069 1.00 0.00 H ATOM 13 HB3 GLU 13.201 12.916 13.144 1.00 0.00 H ATOM 14 HG2 GLU 11.327 13.091 11.773 1.00 0.00 H ATOM 15 HG3 GLU 12.024 12.145 10.703 1.00 0.00 H ATOM 16 HE2 GLU 11.561 9.816 13.635 1.00 0.00 H TER END """ glu = """ CRYST1 26.121 25.436 23.126 90.00 90.00 90.00 P 1 ATOM N GLU 14.107 13.721 10.099 1.00 0.00 N ATOM CA GLU 13.923 13.965 11.525 1.00 0.00 C ATOM C GLU 15.250 14.315 12.188 1.00 0.00 C ATOM O GLU 15.375 15.353 12.838 1.00 0.00 O ATOM CB GLU 13.312 12.736 12.200 1.00 0.00 C ATOM CG GLU 11.947 12.345 11.656 1.00 0.00 C ATOM CD GLU 11.368 11.129 12.352 1.00 0.00 C ATOM OE1 GLU 10.246 10.714 11.992 1.00 0.00 O ATOM OE2 GLU 12.034 10.587 13.260 1.00 0.00 O TER END """ gly_h = """ CRYST1 22.802 22.387 22.249 90.00 90.00 90.00 P 1 ATOM N GLY 10.690 11.634 12.050 1.00 0.00 N ATOM CA GLY 9.834 10.465 12.109 1.00 0.00 C ATOM C GLY 8.514 10.688 11.397 1.00 0.00 C ATOM O GLY 7.548 11.163 11.994 1.00 0.00 O ATOM H GLY 11.449 11.532 12.440 1.00 0.00 H ATOM HA2 GLY 10.284 9.712 11.694 1.00 0.00 H ATOM HA3 GLY 9.651 10.243 13.035 1.00 0.00 H TER END """ gly = """ CRYST1 22.802 22.387 22.249 90.00 90.00 90.00 P 1 ATOM N GLY 10.690 11.634 12.050 1.00 0.00 N ATOM CA GLY 9.834 10.465 12.109 1.00 0.00 C ATOM C GLY 8.514 10.688 11.397 1.00 0.00 C ATOM O GLY 7.548 11.163 11.994 1.00 0.00 O TER END """ his_h = """ CRYST1 24.176 25.565 23.504 90.00 90.00 90.00 P 1 ATOM N HIS 14.439 12.693 12.792 1.00 0.00 N ATOM CA HIS 13.448 13.609 12.240 1.00 0.00 C ATOM C HIS 13.157 14.742 13.219 1.00 0.00 C ATOM O HIS 13.216 14.556 14.434 1.00 0.00 O ATOM CB HIS 12.156 12.860 11.912 1.00 0.00 C ATOM CG HIS 12.333 11.761 10.911 1.00 0.00 C ATOM ND1 HIS 12.206 11.963 9.554 1.00 0.00 N ATOM CD2 HIS 12.628 10.449 11.070 1.00 0.00 C ATOM CE1 HIS 12.414 10.823 8.920 1.00 0.00 C ATOM NE2 HIS 12.672 9.888 9.817 1.00 0.00 N ATOM H HIS 14.112 12.107 13.330 1.00 0.00 H ATOM HA HIS 13.796 14.001 11.412 1.00 0.00 H ATOM HB2 HIS 11.513 13.490 11.550 1.00 0.00 H ATOM HB3 HIS 11.808 12.466 12.727 1.00 0.00 H ATOM HD1 HIS 12.020 12.714 9.178 1.00 0.00 H ATOM HD2 HIS 12.773 10.010 11.877 1.00 0.00 H ATOM HE1 HIS 12.384 10.699 7.998 1.00 0.00 H ATOM HE2 HIS 12.841 9.063 9.644 1.00 0.00 H TER END """ his = """ CRYST1 24.176 25.565 23.504 90.00 90.00 90.00 P 1 ATOM N HIS 14.439 12.693 12.792 1.00 0.00 N ATOM CA HIS 13.448 13.609 12.240 1.00 0.00 C ATOM C HIS 13.157 14.742 13.219 1.00 0.00 C ATOM O HIS 13.216 14.556 14.434 1.00 0.00 O ATOM CB HIS 12.156 12.860 11.912 1.00 0.00 C ATOM CG HIS 12.333 11.761 10.911 1.00 0.00 C ATOM ND1 HIS 12.206 11.963 9.554 1.00 0.00 N ATOM CD2 HIS 12.628 10.449 11.070 1.00 0.00 C ATOM CE1 HIS 12.414 10.823 8.920 1.00 0.00 C ATOM NE2 HIS 12.672 9.888 9.817 1.00 0.00 N TER END """ ile_h = """ CRYST1 25.412 23.292 23.916 90.00 90.00 90.00 P 1 ATOM 1 N ILE 12.301 11.470 15.047 1.00 0.00 N ATOM 2 CA ILE 11.713 11.920 13.792 1.00 0.00 C ATOM 3 C ILE 10.597 10.981 13.342 1.00 0.00 C ATOM 4 O ILE 10.391 9.920 13.932 1.00 0.00 O ATOM 5 CB ILE 12.774 12.021 12.676 1.00 0.00 C ATOM 6 CG1 ILE 13.536 10.697 12.538 1.00 0.00 C ATOM 7 CG2 ILE 13.738 13.163 12.972 1.00 0.00 C ATOM 8 CD1 ILE 14.482 10.647 11.352 1.00 0.00 C ATOM 9 H ILE 11.834 10.877 15.460 1.00 0.00 H ATOM 10 HA ILE 11.328 12.801 13.921 1.00 0.00 H ATOM 11 HB ILE 12.324 12.207 11.837 1.00 0.00 H ATOM 12 HG12 ILE 14.065 10.555 13.339 1.00 0.00 H ATOM 13 HG13 ILE 12.901 9.972 12.433 1.00 0.00 H ATOM 14 HG21 ILE 14.177 13.433 12.150 1.00 0.00 H ATOM 15 HG22 ILE 13.238 13.910 13.337 1.00 0.00 H ATOM 16 HG23 ILE 14.396 12.862 13.618 1.00 0.00 H ATOM 17 HD11 ILE 14.054 11.067 10.589 1.00 0.00 H ATOM 18 HD12 ILE 15.299 11.120 11.576 1.00 0.00 H ATOM 19 HD13 ILE 14.684 9.720 11.151 1.00 0.00 H TER END """ ile = """ CRYST1 25.412 23.292 23.916 90.00 90.00 90.00 P 1 ATOM N ILE 12.305 11.475 15.047 1.00 0.00 N ATOM CA ILE 11.714 11.920 13.791 1.00 0.00 C ATOM C ILE 10.602 10.976 13.345 1.00 0.00 C ATOM O ILE 10.397 9.918 13.940 1.00 0.00 O ATOM CB ILE 12.773 12.022 12.675 1.00 0.00 C ATOM CG1 ILE 13.530 10.696 12.532 1.00 0.00 C ATOM CG2 ILE 13.740 13.159 12.972 1.00 0.00 C ATOM CD1 ILE 14.484 10.651 11.353 1.00 0.00 C TER END """ leu_h = """ CRYST1 23.694 25.206 23.362 90.00 90.00 90.00 P 1 ATOM 1 N LEU 11.496 10.501 10.237 1.00 0.00 N ATOM 2 CA LEU 12.729 11.070 10.767 1.00 0.00 C ATOM 3 C LEU 13.677 9.966 11.221 1.00 0.00 C ATOM 4 O LEU 13.743 8.900 10.608 1.00 0.00 O ATOM 5 CB LEU 12.423 12.006 11.939 1.00 0.00 C ATOM 6 CG LEU 11.480 13.181 11.658 1.00 0.00 C ATOM 7 CD1 LEU 11.040 13.830 12.961 1.00 0.00 C ATOM 8 CD2 LEU 12.129 14.208 10.739 1.00 0.00 C ATOM 9 H LEU 11.216 10.881 9.518 1.00 0.00 H ATOM 10 HA LEU 13.172 11.580 10.071 1.00 0.00 H ATOM 11 HB2 LEU 13.261 12.380 12.253 1.00 0.00 H ATOM 12 HB3 LEU 12.022 11.481 12.649 1.00 0.00 H ATOM 13 HG LEU 10.687 12.845 11.213 1.00 0.00 H ATOM 14 HD11 LEU 10.578 13.170 13.502 1.00 0.00 H ATOM 15 HD12 LEU 11.823 14.154 13.432 1.00 0.00 H ATOM 16 HD13 LEU 10.444 14.569 12.760 1.00 0.00 H ATOM 17 HD21 LEU 13.010 14.427 11.081 1.00 0.00 H ATOM 18 HD22 LEU 12.203 13.835 9.847 1.00 0.00 H ATOM 19 HD23 LEU 11.575 15.004 10.717 1.00 0.00 H TER END """ leu = """ CRYST1 23.694 25.206 23.362 90.00 90.00 90.00 P 1 ATOM 1 N LEU 11.498 10.510 10.231 1.00 0.00 N ATOM 2 CA LEU 12.730 11.073 10.769 1.00 0.00 C ATOM 3 C LEU 13.674 9.966 11.221 1.00 0.00 C ATOM 4 O LEU 13.739 8.902 10.605 1.00 0.00 O ATOM 5 CB LEU 12.421 12.004 11.944 1.00 0.00 C ATOM 6 CG LEU 11.478 13.179 11.661 1.00 0.00 C ATOM 7 CD1 LEU 11.043 13.834 12.963 1.00 0.00 C ATOM 8 CD2 LEU 12.126 14.201 10.736 1.00 0.00 C TER END """ lys_h = """ CRYST1 25.386 27.917 22.984 90.00 90.00 90.00 P 1 ATOM N LYS 10.286 15.612 10.841 1.00 0.00 N ATOM CA LYS 11.191 15.832 11.962 1.00 0.00 C ATOM C LYS 11.489 17.317 12.133 1.00 0.00 C ATOM O LYS 10.576 18.133 12.258 1.00 0.00 O ATOM CB LYS 12.495 15.060 11.752 1.00 0.00 C ATOM CG LYS 12.313 13.555 11.639 1.00 0.00 C ATOM CD LYS 13.643 12.847 11.440 1.00 0.00 C ATOM CE LYS 13.461 11.342 11.328 1.00 0.00 C ATOM NZ LYS 14.756 10.635 11.132 1.00 0.00 N ATOM H LYS 9.453 15.663 11.049 1.00 0.00 H ATOM HA LYS 10.771 15.506 12.786 1.00 0.00 H ATOM HB2 LYS 12.912 15.370 10.932 1.00 0.00 H ATOM HB3 LYS 13.084 15.232 12.503 1.00 0.00 H ATOM HG2 LYS 11.909 13.220 12.455 1.00 0.00 H ATOM HG3 LYS 11.746 13.357 10.878 1.00 0.00 H ATOM HD2 LYS 14.056 13.166 10.622 1.00 0.00 H ATOM HD3 LYS 14.219 13.028 12.199 1.00 0.00 H ATOM HE2 LYS 13.055 11.009 12.143 1.00 0.00 H ATOM HE3 LYS 12.892 11.147 10.567 1.00 0.00 H ATOM HZ1 LYS 14.617 9.758 11.070 1.00 0.00 H ATOM HZ2 LYS 15.297 10.794 11.821 1.00 0.00 H ATOM HZ3 LYS 15.148 10.919 10.385 1.00 0.00 H TER END """ lys = """ CRYST1 25.386 27.917 22.984 90.00 90.00 90.00 P 1 ATOM N LYS 10.286 15.612 10.841 1.00 0.00 N ATOM CA LYS 11.191 15.832 11.962 1.00 0.00 C ATOM C LYS 11.489 17.317 12.133 1.00 0.00 C ATOM O LYS 10.576 18.133 12.258 1.00 0.00 O ATOM CB LYS 12.495 15.060 11.752 1.00 0.00 C ATOM CG LYS 12.313 13.555 11.639 1.00 0.00 C ATOM CD LYS 13.643 12.847 11.440 1.00 0.00 C ATOM CE LYS 13.461 11.342 11.328 1.00 0.00 C ATOM NZ LYS 14.756 10.635 11.132 1.00 0.00 N TER END """ met_h = """ CRYST1 23.837 23.774 26.142 90.00 90.00 90.00 P 1 ATOM 1 N MET 12.647 11.204 11.719 1.00 0.00 N ATOM 2 CA MET 11.653 12.243 11.957 1.00 0.00 C ATOM 3 C MET 11.300 12.955 10.656 1.00 0.00 C ATOM 4 O MET 10.126 13.108 10.319 1.00 0.00 O ATOM 5 CB MET 12.177 13.255 12.977 1.00 0.00 C ATOM 6 CG MET 12.502 12.653 14.335 1.00 0.00 C ATOM 7 SD MET 13.776 11.380 14.247 1.00 0.00 S ATOM 8 CE MET 13.901 10.907 15.970 1.00 0.00 C ATOM 9 H MET 13.335 11.472 11.278 1.00 0.00 H ATOM 10 HA MET 10.852 11.836 12.322 1.00 0.00 H ATOM 11 HB2 MET 12.989 13.656 12.629 1.00 0.00 H ATOM 12 HB3 MET 11.504 13.940 13.111 1.00 0.00 H ATOM 13 HG2 MET 12.820 13.355 14.924 1.00 0.00 H ATOM 14 HG3 MET 11.700 12.250 14.702 1.00 0.00 H ATOM 15 HE1 MET 13.039 10.578 16.270 1.00 0.00 H ATOM 16 HE2 MET 14.570 10.211 16.058 1.00 0.00 H ATOM 17 HE3 MET 14.159 11.683 16.492 1.00 0.00 H TER END """ met = """ CRYST1 23.837 23.774 26.142 90.00 90.00 90.00 P 1 ATOM N MET 12.648 11.204 11.719 1.00 0.00 N ATOM CA MET 11.654 12.243 11.957 1.00 0.00 C ATOM C MET 11.302 12.956 10.656 1.00 0.00 C ATOM O MET 10.128 13.108 10.319 1.00 0.00 O ATOM CB MET 12.178 13.255 12.977 1.00 0.00 C ATOM CG MET 12.502 12.653 14.335 1.00 0.00 C ATOM SD MET 13.776 11.380 14.248 1.00 0.00 S ATOM CE MET 13.901 10.907 15.971 1.00 0.00 C TER END """ mse_h = """ CRYST1 23.971 24.634 24.903 90.00 90.00 90.00 P 1 ATOM 1 N MSE 13.013 14.421 10.982 1.00 0.00 N ATOM 2 CA MSE 11.597 14.085 10.914 1.00 0.00 C ATOM 3 C MSE 10.788 15.272 10.406 1.00 0.00 C ATOM 4 O MSE 9.734 15.101 9.793 1.00 0.00 O ATOM 5 CB MSE 11.085 13.661 12.292 1.00 0.00 C ATOM 6 CG MSE 11.782 12.435 12.861 1.00 0.00 C ATOM 7 SE MSE 11.089 11.919 14.609 1.00 0.00 SE ATOM 8 CE MSE 12.224 10.368 14.939 1.00 0.00 C ATOM 9 H MSE 13.471 14.142 10.309 1.00 0.00 H ATOM 10 HA MSE 11.477 13.338 10.307 1.00 0.00 H ATOM 11 HB2 MSE 10.139 13.459 12.225 1.00 0.00 H ATOM 12 HB3 MSE 11.221 14.393 12.914 1.00 0.00 H ATOM 13 HG2 MSE 11.653 11.689 12.255 1.00 0.00 H ATOM 14 HG3 MSE 12.728 12.625 12.958 1.00 0.00 H ATOM 15 HE1 MSE 11.994 9.987 15.800 1.00 0.00 H ATOM 16 HE2 MSE 12.077 9.715 14.237 1.00 0.00 H ATOM 17 HE3 MSE 13.152 10.651 14.939 1.00 0.00 H TER END """ mse = """ CRYST1 23.971 24.634 24.903 90.00 90.00 90.00 P 1 ATOM N MSE 13.014 14.418 10.984 1.00 0.00 N ATOM CA MSE 11.596 14.085 10.915 1.00 0.00 C ATOM C MSE 10.791 15.276 10.409 1.00 0.00 C ATOM O MSE 9.737 15.108 9.795 1.00 0.00 O ATOM CB MSE 11.084 13.659 12.292 1.00 0.00 C ATOM CG MSE 11.781 12.434 12.861 1.00 0.00 C ATOM SE MSE 11.090 11.919 14.610 1.00 0.00 SE ATOM CE MSE 12.226 10.369 14.939 1.00 0.00 C TER END """ phe_h = """ CRYST1 23.164 27.189 25.737 90.00 90.00 90.00 P 1 ATOM N PHE 12.221 15.187 13.192 1.00 0.00 N ATOM CA PHE 12.405 14.591 11.875 1.00 0.00 C ATOM C PHE 12.185 15.626 10.778 1.00 0.00 C ATOM O PHE 12.417 16.818 10.981 1.00 0.00 O ATOM CB PHE 11.442 13.417 11.683 1.00 0.00 C ATOM CG PHE 11.637 12.305 12.673 1.00 0.00 C ATOM CD1 PHE 12.550 11.293 12.427 1.00 0.00 C ATOM CD2 PHE 10.906 12.270 13.850 1.00 0.00 C ATOM CE1 PHE 12.731 10.267 13.336 1.00 0.00 C ATOM CE2 PHE 11.083 11.247 14.763 1.00 0.00 C ATOM CZ PHE 11.997 10.245 14.505 1.00 0.00 C ATOM H PHE 11.602 15.784 13.222 1.00 0.00 H ATOM HA PHE 13.321 14.252 11.799 1.00 0.00 H ATOM HB2 PHE 11.571 13.049 10.795 1.00 0.00 H ATOM HB3 PHE 10.532 13.741 11.776 1.00 0.00 H ATOM HD1 PHE 13.047 11.303 11.642 1.00 0.00 H ATOM HD2 PHE 10.289 12.943 14.028 1.00 0.00 H ATOM HE1 PHE 13.348 9.593 13.161 1.00 0.00 H ATOM HE2 PHE 10.587 11.234 15.549 1.00 0.00 H ATOM HZ PHE 12.118 9.556 15.118 1.00 0.00 H TER END """ phe = """ CRYST1 23.164 27.189 25.737 90.00 90.00 90.00 P 1 ATOM N PHE 12.221 15.187 13.192 1.00 0.00 N ATOM CA PHE 12.405 14.591 11.875 1.00 0.00 C ATOM C PHE 12.185 15.626 10.778 1.00 0.00 C ATOM O PHE 12.417 16.818 10.981 1.00 0.00 O ATOM CB PHE 11.442 13.417 11.683 1.00 0.00 C ATOM CG PHE 11.637 12.305 12.673 1.00 0.00 C ATOM CD1 PHE 12.550 11.293 12.427 1.00 0.00 C ATOM CD2 PHE 10.906 12.270 13.850 1.00 0.00 C ATOM CE1 PHE 12.731 10.267 13.336 1.00 0.00 C ATOM CE2 PHE 11.083 11.247 14.763 1.00 0.00 C ATOM CZ PHE 11.997 10.245 14.505 1.00 0.00 C TER END """ pro_h = """ CRYST1 23.908 24.362 23.218 90.00 90.00 90.00 P 1 ATOM N PRO 11.501 12.360 11.686 1.00 0.00 N ATOM CA PRO 12.698 12.017 10.912 1.00 0.00 C ATOM C PRO 13.043 10.534 11.005 1.00 0.00 C ATOM O PRO 13.706 10.018 10.105 1.00 0.00 O ATOM CB PRO 13.791 12.861 11.572 1.00 0.00 C ATOM CG PRO 13.069 14.029 12.142 1.00 0.00 C ATOM CD PRO 11.732 13.508 12.581 1.00 0.00 C ATOM HA PRO 12.595 12.280 9.973 1.00 0.00 H ATOM HB2 PRO 14.435 13.146 10.904 1.00 0.00 H ATOM HB3 PRO 14.225 12.348 12.272 1.00 0.00 H ATOM HG2 PRO 13.564 14.379 12.899 1.00 0.00 H ATOM HG3 PRO 12.963 14.710 11.459 1.00 0.00 H ATOM HD2 PRO 11.770 13.214 13.505 1.00 0.00 H ATOM HD3 PRO 11.047 14.182 12.450 1.00 0.00 H TER END """ pro = """ CRYST1 23.908 24.362 23.218 90.00 90.00 90.00 P 1 ATOM N PRO 11.501 12.360 11.686 1.00 0.00 N ATOM CA PRO 12.698 12.017 10.912 1.00 0.00 C ATOM C PRO 13.043 10.534 11.005 1.00 0.00 C ATOM O PRO 13.706 10.018 10.105 1.00 0.00 O ATOM CB PRO 13.791 12.861 11.572 1.00 0.00 C ATOM CG PRO 13.069 14.029 12.142 1.00 0.00 C ATOM CD PRO 11.732 13.508 12.581 1.00 0.00 C TER END """ ser_h = """ CRYST1 23.945 22.105 23.439 90.00 90.00 90.00 P 1 ATOM 1 N SER 11.645 10.954 10.372 1.00 0.00 N ATOM 2 CA SER 12.136 10.871 11.742 1.00 0.00 C ATOM 3 C SER 12.176 12.252 12.386 1.00 0.00 C ATOM 4 O SER 11.136 12.863 12.631 1.00 0.00 O ATOM 5 CB SER 13.531 10.243 11.769 1.00 0.00 C ATOM 6 OG SER 14.023 10.155 13.095 1.00 0.00 O ATOM 7 H SER 12.200 11.315 9.823 1.00 0.00 H ATOM 8 HA SER 11.540 10.310 12.262 1.00 0.00 H ATOM 9 HB2 SER 14.134 10.793 11.245 1.00 0.00 H ATOM 10 HB3 SER 13.482 9.351 11.391 1.00 0.00 H ATOM 11 HG SER 14.798 9.805 13.094 1.00 0.00 H TER END """ ser = """ CRYST1 23.945 22.105 23.439 90.00 90.00 90.00 P 1 ATOM N SER 11.646 10.954 10.373 1.00 0.00 N ATOM CA SER 12.139 10.870 11.742 1.00 0.00 C ATOM C SER 12.179 12.251 12.387 1.00 0.00 C ATOM O SER 11.140 12.863 12.631 1.00 0.00 O ATOM CB SER 13.534 10.243 11.768 1.00 0.00 C ATOM OG SER 14.028 10.153 13.093 1.00 0.00 O TER END """ thr_h = """ CRYST1 23.537 23.329 24.585 90.00 90.00 90.00 P 1 ATOM 1 N THR 12.700 11.982 12.397 1.00 0.00 N ATOM 2 CA THR 11.257 11.774 12.395 1.00 0.00 C ATOM 3 C THR 10.829 10.943 13.599 1.00 0.00 C ATOM 4 O THR 11.667 10.431 14.341 1.00 0.00 O ATOM 5 CB THR 10.795 11.061 11.110 1.00 0.00 C ATOM 6 OG1 THR 11.442 9.787 11.006 1.00 0.00 O ATOM 7 CG2 THR 11.126 11.899 9.883 1.00 0.00 C ATOM 8 H THR 12.938 12.781 12.608 1.00 0.00 H ATOM 9 HA THR 10.810 12.633 12.443 1.00 0.00 H ATOM 10 HB THR 9.834 10.932 11.142 1.00 0.00 H ATOM 11 HG1 THR 11.190 9.389 10.298 1.00 0.00 H ATOM 12 HG21 THR 12.087 11.998 9.797 1.00 0.00 H ATOM 13 HG22 THR 10.781 11.467 9.086 1.00 0.00 H ATOM 14 HG23 THR 10.723 12.778 9.964 1.00 0.00 H TER END """ thr = """ CRYST1 23.537 23.329 24.585 90.00 90.00 90.00 P 1 ATOM N THR 12.700 11.978 12.392 1.00 0.00 N ATOM CA THR 11.258 11.770 12.392 1.00 0.00 C ATOM C THR 10.832 10.937 13.596 1.00 0.00 C ATOM O THR 11.672 10.431 14.341 1.00 0.00 O ATOM CB THR 10.793 11.061 11.107 1.00 0.00 C ATOM OG1 THR 11.436 9.785 11.001 1.00 0.00 O ATOM CG2 THR 11.126 11.899 9.881 1.00 0.00 C TER END """ trp_h = """ CRYST1 24.225 23.655 29.176 90.00 90.00 90.00 P 1 ATOM N TRP 12.996 11.322 12.366 1.00 0.00 N ATOM CA TRP 11.680 10.883 12.812 1.00 0.00 C ATOM C TRP 10.782 10.571 11.620 1.00 0.00 C ATOM O TRP 10.933 11.155 10.547 1.00 0.00 O ATOM CB TRP 11.029 11.956 13.687 1.00 0.00 C ATOM CG TRP 11.819 12.285 14.916 1.00 0.00 C ATOM CD1 TRP 12.786 13.240 15.039 1.00 0.00 C ATOM CD2 TRP 11.709 11.659 16.201 1.00 0.00 C ATOM NE1 TRP 13.285 13.247 16.319 1.00 0.00 N ATOM CE2 TRP 12.640 12.286 17.052 1.00 0.00 C ATOM CE3 TRP 10.913 10.629 16.713 1.00 0.00 C ATOM CZ2 TRP 12.798 11.918 18.386 1.00 0.00 C ATOM CZ3 TRP 11.071 10.265 18.038 1.00 0.00 C ATOM CH2 TRP 12.006 10.908 18.860 1.00 0.00 C ATOM H TRP 12.975 11.969 11.799 1.00 0.00 H ATOM HA TRP 11.775 10.067 13.347 1.00 0.00 H ATOM HB2 TRP 10.936 12.769 13.167 1.00 0.00 H ATOM HB3 TRP 10.156 11.643 13.969 1.00 0.00 H ATOM HD1 TRP 13.066 13.803 14.354 1.00 0.00 H ATOM HE1 TRP 13.901 13.770 16.612 1.00 0.00 H ATOM HE3 TRP 10.290 10.198 16.174 1.00 0.00 H ATOM HZ2 TRP 13.418 12.342 18.935 1.00 0.00 H ATOM HZ3 TRP 10.548 9.582 18.390 1.00 0.00 H ATOM HH2 TRP 12.091 10.642 19.747 1.00 0.00 H TER END """ trp = """ CRYST1 24.225 23.655 29.176 90.00 90.00 90.00 P 1 ATOM N TRP 12.996 11.322 12.366 1.00 0.00 N ATOM CA TRP 11.680 10.883 12.812 1.00 0.00 C ATOM C TRP 10.782 10.571 11.620 1.00 0.00 C ATOM O TRP 10.933 11.155 10.547 1.00 0.00 O ATOM CB TRP 11.029 11.956 13.687 1.00 0.00 C ATOM CG TRP 11.819 12.285 14.916 1.00 0.00 C ATOM CD1 TRP 12.786 13.240 15.039 1.00 0.00 C ATOM CD2 TRP 11.709 11.659 16.201 1.00 0.00 C ATOM NE1 TRP 13.285 13.247 16.319 1.00 0.00 N ATOM CE2 TRP 12.640 12.286 17.052 1.00 0.00 C ATOM CE3 TRP 10.913 10.629 16.713 1.00 0.00 C ATOM CZ2 TRP 12.798 11.918 18.386 1.00 0.00 C ATOM CZ3 TRP 11.071 10.265 18.038 1.00 0.00 C ATOM CH2 TRP 12.006 10.908 18.860 1.00 0.00 C TER END """ tyr_h = """ CRYST1 27.233 25.082 24.186 90.00 90.00 90.00 P 1 ATOM 1 N TYR 14.138 13.819 10.940 1.00 0.00 N ATOM 2 CA TYR 14.744 13.436 12.209 1.00 0.00 C ATOM 3 C TYR 16.254 13.645 12.170 1.00 0.00 C ATOM 4 O TYR 16.844 14.156 13.121 1.00 0.00 O ATOM 5 CB TYR 14.430 11.973 12.529 1.00 0.00 C ATOM 6 CG TYR 12.953 11.681 12.666 1.00 0.00 C ATOM 7 CD1 TYR 12.205 11.253 11.576 1.00 0.00 C ATOM 8 CD2 TYR 12.305 11.832 13.886 1.00 0.00 C ATOM 9 CE1 TYR 10.855 10.985 11.697 1.00 0.00 C ATOM 10 CE2 TYR 10.955 11.566 14.016 1.00 0.00 C ATOM 11 CZ TYR 10.235 11.143 12.919 1.00 0.00 C ATOM 12 OH TYR 8.891 10.877 13.043 1.00 0.00 O ATOM 13 H TYR 14.536 13.495 10.250 1.00 0.00 H ATOM 14 HA TYR 14.379 13.988 12.918 1.00 0.00 H ATOM 15 HB2 TYR 14.857 11.739 13.368 1.00 0.00 H ATOM 16 HB3 TYR 14.778 11.416 11.816 1.00 0.00 H ATOM 17 HD1 TYR 12.621 11.146 10.751 1.00 0.00 H ATOM 18 HD2 TYR 12.788 12.117 14.627 1.00 0.00 H ATOM 19 HE1 TYR 10.367 10.699 10.958 1.00 0.00 H ATOM 20 HE2 TYR 10.535 11.672 14.839 1.00 0.00 H ATOM 21 HH TYR 8.640 11.015 13.844 1.00 0.00 H TER END """ tyr = """ CRYST1 27.233 25.082 24.186 90.00 90.00 90.00 P 1 ATOM N TYR 14.079 13.838 10.958 1.00 0.00 N ATOM CA TYR 14.720 13.450 12.208 1.00 0.00 C ATOM C TYR 16.225 13.686 12.139 1.00 0.00 C ATOM O TYR 16.836 14.146 13.104 1.00 0.00 O ATOM CB TYR 14.438 11.978 12.517 1.00 0.00 C ATOM CG TYR 12.969 11.659 12.682 1.00 0.00 C ATOM CD1 TYR 12.205 11.232 11.603 1.00 0.00 C ATOM CD2 TYR 12.346 11.784 13.917 1.00 0.00 C ATOM CE1 TYR 10.862 10.939 11.749 1.00 0.00 C ATOM CE2 TYR 11.003 11.493 14.073 1.00 0.00 C ATOM CZ TYR 10.267 11.071 12.986 1.00 0.00 C ATOM OH TYR 8.930 10.780 13.137 1.00 0.00 O TER END """ val_h = """ CRYST1 24.395 22.670 24.718 90.00 90.00 90.00 P 1 ATOM 1 N VAL 11.958 11.269 13.943 1.00 0.00 N ATOM 2 CA VAL 13.188 11.812 13.380 1.00 0.00 C ATOM 3 C VAL 13.588 13.090 14.110 1.00 0.00 C ATOM 4 O VAL 12.790 14.017 14.240 1.00 0.00 O ATOM 5 CB VAL 13.031 12.122 11.878 1.00 0.00 C ATOM 6 CG1 VAL 14.350 12.614 11.294 1.00 0.00 C ATOM 7 CG2 VAL 12.532 10.893 11.129 1.00 0.00 C ATOM 8 H VAL 12.071 10.552 14.404 1.00 0.00 H ATOM 9 HA VAL 13.902 11.164 13.485 1.00 0.00 H ATOM 10 HB VAL 12.374 12.827 11.769 1.00 0.00 H ATOM 11 HG11 VAL 14.504 12.169 10.446 1.00 0.00 H ATOM 12 HG12 VAL 15.070 12.407 11.909 1.00 0.00 H ATOM 13 HG13 VAL 14.295 13.573 11.156 1.00 0.00 H ATOM 14 HG21 VAL 13.125 10.148 11.316 1.00 0.00 H ATOM 15 HG22 VAL 12.528 11.083 10.178 1.00 0.00 H ATOM 16 HG23 VAL 11.633 10.683 11.426 1.00 0.00 H TER END """ val = """ CRYST1 24.395 22.670 24.718 90.00 90.00 90.00 P 1 ATOM 1 N VAL 11.961 11.261 13.940 1.00 0.00 N ATOM 2 CA VAL 13.189 11.810 13.379 1.00 0.00 C ATOM 3 C VAL 13.585 13.088 14.112 1.00 0.00 C ATOM 4 O VAL 12.786 14.015 14.238 1.00 0.00 O ATOM 5 CB VAL 13.032 12.123 11.879 1.00 0.00 C ATOM 6 CG1 VAL 14.351 12.612 11.293 1.00 0.00 C ATOM 7 CG2 VAL 12.529 10.897 11.128 1.00 0.00 C TER END """ unk_h = """ CRYST1 15.213 13.678 12.589 90.00 90.00 90.00 P 1 ATOM 1 N UNK A 1 8.417 8.260 6.453 1.00 20.00 A N ATOM 2 CA UNK A 1 8.302 6.819 6.641 1.00 20.00 A C ATOM 3 C UNK A 1 9.535 6.113 6.088 1.00 20.00 A C ATOM 4 O UNK A 1 9.858 5.000 6.504 1.00 20.00 A O ATOM 5 CB UNK A 1 7.045 6.291 5.950 1.00 20.00 A C ATOM 6 CG UNK A 1 5.756 6.902 6.474 1.00 20.00 A C ATOM 7 OXT UNK A 1 10.213 6.660 5.218 1.00 20.00 A O-1 ATOM 8 H UNK A 1 7.976 8.561 5.778 1.00 20.00 A H ATOM 9 H2 UNK A 1 8.151 8.678 7.192 1.00 20.00 A H ATOM 10 HA UNK A 1 8.236 6.623 7.589 1.00 20.00 A H ATOM 11 HB1 UNK A 1 7.112 6.478 5.000 1.00 20.00 A H ATOM 12 HB2 UNK A 1 7.004 5.329 6.074 1.00 20.00 A H ATOM 13 HG1 UNK A 1 5.000 6.517 6.003 1.00 20.00 A H ATOM 14 HG2 UNK A 1 5.673 6.717 7.423 1.00 20.00 A H ATOM 15 HG3 UNK A 1 5.771 7.861 6.332 1.00 20.00 A H TER END """ unk = """ CRYST1 15.213 13.678 12.589 90.00 90.00 90.00 P 1 ATOM 1 N UNK A 1 8.417 8.260 6.453 1.00 20.00 A N ATOM 2 CA UNK A 1 8.302 6.819 6.641 1.00 20.00 A C ATOM 3 C UNK A 1 9.535 6.113 6.088 1.00 20.00 A C ATOM 4 O UNK A 1 9.858 5.000 6.504 1.00 20.00 A O ATOM 5 CB UNK A 1 7.045 6.291 5.950 1.00 20.00 A C ATOM 6 CG UNK A 1 5.756 6.902 6.474 1.00 20.00 A C ATOM 7 OXT UNK A 1 10.213 6.660 5.218 1.00 20.00 A O-1 TER END """ sec_h = ''' CRYST1 14.413 13.247 13.703 90.00 90.00 90.00 P 1 ATOM 1 N SEC A 1 5.325 7.374 5.793 1.00 20.00 A N ATOM 2 CA SEC A 1 6.781 7.356 5.843 1.00 20.00 A C ATOM 3 C SEC A 1 7.326 6.134 5.114 1.00 20.00 A C ATOM 4 O SEC A 1 6.958 5.000 5.422 1.00 20.00 A O ATOM 5 CB SEC A 1 7.262 7.371 7.286 1.00 20.00 A C ATOM 6 SE SEC A 1 9.115 6.677 7.432 1.00 20.00 A Se ATOM 7 H SEC A 1 5.000 7.509 5.000 1.00 20.00 A H ATOM 8 H2 SEC A 1 5.092 8.078 6.245 1.00 20.00 A H ATOM 9 HA SEC A 1 7.108 8.130 5.423 1.00 20.00 A H ATOM 10 HB2 SEC A 1 6.720 6.820 7.820 1.00 20.00 A H ATOM 11 HB3 SEC A 1 7.248 8.247 7.624 1.00 20.00 A H ATOM 12 HE SEC A 1 9.413 7.295 8.703 1.00 20.00 A H ''' sec = ''' CRYST1 14.413 13.247 13.703 90.00 90.00 90.00 P 1 ATOM 1 N SEC A 1 5.325 7.374 5.793 1.00 20.00 A N ATOM 2 CA SEC A 1 6.781 7.356 5.843 1.00 20.00 A C ATOM 3 C SEC A 1 7.326 6.134 5.114 1.00 20.00 A C ATOM 4 O SEC A 1 6.958 5.000 5.422 1.00 20.00 A O ATOM 5 CB SEC A 1 7.262 7.371 7.286 1.00 20.00 A C ATOM 6 SE SEC A 1 9.115 6.677 7.432 1.00 20.00 A Se ''' pyl_h = ''' CRYST1 17.576 16.310 22.096 90.00 90.00 90.00 P 1 ATOM 1 N PYL A 1 12.160 9.689 6.621 1.00 20.00 A N ATOM 2 CA PYL A 1 10.780 9.317 6.332 1.00 20.00 A C ATOM 3 C PYL A 1 10.215 10.184 5.213 1.00 20.00 A C ATOM 4 O PYL A 1 10.665 11.310 5.000 1.00 20.00 A O ATOM 5 CB PYL A 1 9.925 9.443 7.584 1.00 20.00 A C ATOM 6 CB2 PYL A 1 5.397 6.017 14.824 1.00 20.00 A C ATOM 7 CG PYL A 1 10.064 8.268 8.550 1.00 20.00 A C ATOM 8 CG2 PYL A 1 6.915 5.874 14.825 1.00 20.00 A C ATOM 9 CD PYL A 1 9.245 8.452 9.829 1.00 20.00 A C ATOM 10 CD2 PYL A 1 7.555 5.757 16.221 1.00 20.00 A C ATOM 11 CE PYL A 1 9.375 7.279 10.794 1.00 20.00 A C ATOM 12 CE2 PYL A 1 8.342 7.039 16.315 1.00 20.00 A C ATOM 13 NZ PYL A 1 8.584 7.519 11.993 1.00 20.00 A N ATOM 14 C2 PYL A 1 8.548 6.671 13.020 1.00 20.00 A C ATOM 15 CA2 PYL A 1 7.668 7.073 14.199 1.00 20.00 A C ATOM 16 N2 PYL A 1 8.406 7.731 15.274 1.00 20.00 A N ATOM 17 O2 PYL A 1 9.157 5.629 13.065 1.00 20.00 A O ATOM 18 H PYL A 1 12.576 10.034 5.952 1.00 20.00 A H ATOM 19 H2 PYL A 1 12.574 8.911 6.743 1.00 20.00 A H ATOM 20 HA PYL A 1 10.759 8.389 6.051 1.00 20.00 A H ATOM 21 HA2 PYL A 1 7.039 7.718 13.840 1.00 20.00 A H ATOM 22 HB12 PYL A 1 5.037 5.890 13.932 1.00 20.00 A H ATOM 23 HB2 PYL A 1 10.175 10.262 8.040 1.00 20.00 A H ATOM 24 HB22 PYL A 1 5.000 5.356 15.413 1.00 20.00 A H ATOM 25 HB3 PYL A 1 9.002 9.545 7.305 1.00 20.00 A H ATOM 26 HB32 PYL A 1 5.132 6.899 15.128 1.00 20.00 A H ATOM 27 HG2 PYL A 1 9.780 7.454 8.106 1.00 20.00 A H ATOM 28 HG22 PYL A 1 7.146 5.082 14.314 1.00 20.00 A H ATOM 29 HG3 PYL A 1 11.001 8.153 8.772 1.00 20.00 A H ATOM 30 HD2 PYL A 1 9.529 9.263 10.279 1.00 20.00 A H ATOM 31 HD22 PYL A 1 6.909 5.665 16.939 1.00 20.00 A H ATOM 32 HD3 PYL A 1 8.309 8.574 9.603 1.00 20.00 A H ATOM 33 HD32 PYL A 1 8.159 5.000 16.284 1.00 20.00 A H ATOM 34 HE2 PYL A 1 10.302 7.145 11.044 1.00 20.00 A H ATOM 35 HE22 PYL A 1 8.761 7.319 17.096 1.00 20.00 A H ATOM 36 HE3 PYL A 1 9.075 6.458 10.373 1.00 20.00 A H ATOM 37 HZ PYL A 1 8.115 8.238 12.051 1.00 20.00 A H ''' pyl = ''' CRYST1 17.576 16.310 22.096 90.00 90.00 90.00 P 1 ATOM 1 N PYL A 1 12.160 9.689 6.621 1.00 20.00 A N ATOM 2 CA PYL A 1 10.780 9.317 6.332 1.00 20.00 A C ATOM 3 C PYL A 1 10.215 10.184 5.213 1.00 20.00 A C ATOM 4 O PYL A 1 10.665 11.310 5.000 1.00 20.00 A O ATOM 5 CB PYL A 1 9.925 9.443 7.584 1.00 20.00 A C ATOM 6 CB2 PYL A 1 5.397 6.017 14.824 1.00 20.00 A C ATOM 7 CG PYL A 1 10.064 8.268 8.550 1.00 20.00 A C ATOM 8 CG2 PYL A 1 6.915 5.874 14.825 1.00 20.00 A C ATOM 9 CD PYL A 1 9.245 8.452 9.829 1.00 20.00 A C ATOM 10 CD2 PYL A 1 7.555 5.757 16.221 1.00 20.00 A C ATOM 11 CE PYL A 1 9.375 7.279 10.794 1.00 20.00 A C ATOM 12 CE2 PYL A 1 8.342 7.039 16.315 1.00 20.00 A C ATOM 13 NZ PYL A 1 8.584 7.519 11.993 1.00 20.00 A N ATOM 14 C2 PYL A 1 8.548 6.671 13.020 1.00 20.00 A C ATOM 15 CA2 PYL A 1 7.668 7.073 14.199 1.00 20.00 A C ATOM 16 N2 PYL A 1 8.406 7.731 15.274 1.00 20.00 A N ATOM 17 O2 PYL A 1 9.157 5.629 13.065 1.00 20.00 A O ''' def residue_dict(): from mmtbx.monomer_library import idealized_aa as iaa aac = iotbx.pdb.amino_acid_codes.one_letter_given_three_letter result = {} for aa_name in aac.keys(): aanl = aa_name.lower() aanlh= aanl+"_h" for aanl_ in [aanl, aanlh]: pdb_inp = iotbx.pdb.input(source_info=None, lines=iaa.__dict__[aanl_]) h = pdb_inp.construct_hierarchy() h.atoms().reset_i_seq() result.setdefault(aanl_, h) return result