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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
PMY PMY 'AGLYCON OF PEPLOMYCIN ' non-polymer 144 77 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMY
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
PMY O49 O O 0.000 0.000 0.000 0.000
PMY C49 C C 0.000 -0.774 0.911 -0.222
PMY NP N NH1 0.000 -0.516 2.146 0.250
PMY HNP H H 0.000 -1.158 2.903 0.064
PMY C51 C CH2 0.000 0.698 2.391 1.033
PMY H6E H H 0.000 1.575 2.150 0.428
PMY H6X H H 0.000 0.688 1.761 1.925
PMY C52 C CH2 0.000 0.750 3.864 1.445
PMY H7E H H 0.000 -0.128 4.103 2.049
PMY H7X H H 0.000 0.759 4.491 0.552
PMY C53 C CH2 0.000 2.018 4.119 2.263
PMY H8E H H 0.000 2.894 3.878 1.658
PMY H8X H H 0.000 2.007 3.490 3.155
PMY NQ N NH1 0.000 2.068 5.532 2.659
PMY HNQ H H 0.000 1.387 6.245 2.438
PMY C54 C CH1 0.000 3.301 5.710 3.437
PMY H54 H H 0.000 3.546 4.772 3.955
PMY C56 C CR6 0.000 3.104 6.807 4.449
PMY C61 C CR16 0.000 2.239 7.851 4.178
PMY H61 H H 0.000 1.706 7.882 3.236
PMY C60 C CR16 0.000 2.054 8.856 5.109
PMY H60 H H 0.000 1.371 9.669 4.900
PMY C59 C CR16 0.000 2.741 8.822 6.308
PMY H59 H H 0.000 2.599 9.611 7.036
PMY C58 C CR16 0.000 3.611 7.781 6.577
PMY H58 H H 0.000 4.149 7.755 7.516
PMY C57 C CR16 0.000 3.792 6.774 5.648
PMY H57 H H 0.000 4.473 5.959 5.859
PMY CE C CH3 0.000 4.448 6.086 2.495
PMY HEC H H 0.000 5.339 6.214 3.054
PMY HEB H H 0.000 4.588 5.315 1.781
PMY HEA H H 0.000 4.214 6.990 1.994
PMY C48 C CR5 0.000 -1.995 0.664 -1.009
PMY C47 C CR15 0.000 -2.267 -0.589 -1.495
PMY H47 H H 0.000 -1.694 -1.503 -1.392
PMY S46 S S2 0.000 -3.772 -0.324 -2.319
PMY NO N NRD5 0.000 -2.842 1.653 -1.262
PMY C46 C CR5 0.000 -3.937 1.419 -1.964
PMY C45 C CR5 0.000 -5.011 2.353 -2.358
PMY C44 C CR15 0.000 -4.969 3.674 -1.993
PMY H44 H H 0.000 -4.225 4.209 -1.415
PMY S43 S S2 0.000 -6.481 4.268 -2.735
PMY NN N NRD5 0.000 -6.048 1.942 -3.073
PMY C43 C CR5 0.000 -7.001 2.765 -3.431
PMY C42 C CH2 0.000 -8.241 2.478 -4.239
PMY H2E H H 0.000 -8.038 1.667 -4.941
PMY H2X H H 0.000 -8.529 3.374 -4.793
PMY C41 C CH2 0.000 -9.378 2.070 -3.301
PMY H1E H H 0.000 -9.579 2.882 -2.599
PMY H1X H H 0.000 -9.088 1.175 -2.747
PMY NM N NH1 0.000 -10.583 1.791 -4.086
PMY HNM H H 0.000 -10.563 1.885 -5.092
PMY C40 C C 0.000 -11.717 1.410 -3.467
PMY O40 O O 0.000 -11.741 1.298 -2.260
PMY C37 C CH1 0.000 -12.957 1.123 -4.275
PMY H37 H H 0.000 -12.754 0.307 -4.981
PMY C38 C CH1 0.000 -13.362 2.379 -5.050
PMY H38 H H 0.000 -12.545 2.673 -5.723
PMY CD C CH3 0.000 -14.620 2.088 -5.870
PMY HDC H H 0.000 -14.425 1.301 -6.551
PMY HDB H H 0.000 -15.408 1.805 -5.221
PMY HDA H H 0.000 -14.902 2.957 -6.407
PMY OH3 O OH1 0.000 -13.627 3.441 -4.131
PMY HO3 H H 0.000 -14.346 3.181 -3.538
PMY NL N NH1 0.000 -14.045 0.732 -3.376
PMY HNL H H 0.000 -14.079 1.097 -2.435
PMY C36 C C 0.000 -15.001 -0.116 -3.806
PMY O36 O O 0.000 -14.960 -0.553 -4.936
PMY C34 C CH1 0.000 -16.121 -0.518 -2.882
PMY H34 H H 0.000 -15.703 -1.016 -1.995
PMY CC C CH3 0.000 -16.898 0.726 -2.448
PMY HCC H H 0.000 -17.732 0.437 -1.863
PMY HCB H H 0.000 -16.267 1.356 -1.875
PMY HCA H H 0.000 -17.233 1.250 -3.306
PMY C33 C CH1 0.000 -17.063 -1.480 -3.610
PMY H33 H H 0.000 -16.500 -2.365 -3.939
PMY OH2 O OH1 0.000 -17.626 -0.823 -4.748
PMY HO2 H H 0.000 -18.121 -0.045 -4.458
PMY C31 C CH1 0.000 -18.184 -1.911 -2.663
PMY H31 H H 0.000 -18.802 -1.039 -2.406
PMY CB C CH3 0.000 -19.053 -2.967 -3.349
PMY HBC H H 0.000 -19.777 -3.328 -2.666
PMY HBB H H 0.000 -19.541 -2.535 -4.184
PMY HBA H H 0.000 -18.444 -3.770 -3.674
PMY NK N NH1 0.000 -17.602 -2.473 -1.442
PMY HNK H H 0.000 -16.708 -2.940 -1.478
PMY C30 C C 0.000 -18.262 -2.366 -0.271
PMY O30 O O 0.000 -19.334 -1.806 -0.228
PMY C13 C CH1 0.000 -17.662 -2.946 0.985
PMY H13 H H 0.000 -16.692 -2.469 1.182
PMY C14 C CH1 0.000 -17.464 -4.452 0.808
PMY H14 H H 0.000 -18.435 -4.929 0.611
PMY C27 C CR5 0.000 -16.866 -5.032 2.063
PMY C28 C CR15 0.000 -17.420 -5.985 2.837
PMY H28 H H 0.000 -18.372 -6.475 2.676
PMY NI N NR15 0.000 -16.548 -6.215 3.867
PMY HNI H H 0.000 -16.675 -6.895 4.643
PMY C29 C CR15 0.000 -15.492 -5.393 3.687
PMY H29 H H 0.000 -14.626 -5.326 4.335
PMY NJ N NRD5 0.000 -15.686 -4.692 2.603
PMY OH1 O OH1 0.000 -16.585 -4.691 -0.292
PMY HO1 H H 0.000 -15.731 -4.272 -0.119
PMY NH N NH1 0.000 -18.564 -2.702 2.112
PMY HNH H H 0.000 -19.561 -2.644 1.959
PMY C12 C C 0.000 -18.065 -2.553 3.355
PMY O12 O O 0.000 -16.866 -2.623 3.540
PMY C10 C CR6 0.000 -18.978 -2.306 4.499
PMY C9 C CR6 0.000 -18.468 -2.053 5.766
PMY CA C CH3 0.000 -16.982 -2.016 6.011
PMY HAC H H 0.000 -16.497 -1.586 5.174
PMY HAB H H 0.000 -16.781 -1.434 6.873
PMY HAA H H 0.000 -16.624 -3.001 6.159
PMY C8 C CR6 0.000 -19.373 -1.819 6.808
PMY NF N NH2 0.000 -18.919 -1.557 8.090
PMY HF2 H H 0.000 -17.923 -1.525 8.288
PMY HF1 H H 0.000 -19.575 -1.393 8.847
PMY NE N NRD6 0.000 -20.675 -1.861 6.550
PMY NG N NRD6 0.000 -20.300 -2.330 4.325
PMY C7 C CR6 0.000 -21.117 -2.112 5.333
PMY C6 C CH1 0.000 -22.604 -2.147 5.088
PMY H6 H H 0.000 -22.796 -2.366 4.028
PMY C5 C CH2 0.000 -23.213 -0.791 5.446
PMY H5E H H 0.000 -22.930 -0.523 6.466
PMY H5X H H 0.000 -24.301 -0.851 5.375
PMY C4 C C 0.000 -22.703 0.257 4.490
PMY O4 O O 0.000 -22.010 -0.067 3.550
PMY ND N NH2 0.000 -23.016 1.554 4.683
PMY HD2 H H 0.000 -23.593 1.830 5.468
PMY HD1 H H 0.000 -22.675 2.262 4.043
PMY NC N NH1 0.000 -23.212 -3.193 5.922
PMY HNC H H 0.000 -22.921 -3.470 6.849
PMY C3 C CH2 0.000 -24.324 -3.758 5.146
PMY H3E H H 0.000 -23.931 -4.262 4.261
PMY H3X H H 0.000 -24.997 -2.955 4.838
PMY C2 C CH1 0.000 -25.089 -4.762 6.009
PMY H2 H H 0.000 -25.485 -4.253 6.900
PMY NB N NH2 0.000 -24.183 -5.841 6.424
PMY HB2 H H 0.000 -24.010 -6.015 7.407
PMY HB1 H H 0.000 -23.725 -6.419 5.729
PMY C1 C C 0.000 -26.231 -5.342 5.214
PMY O1 O O 0.000 -26.061 -6.346 4.554
PMY NA N NH2 0.000 -27.438 -4.747 5.235
PMY HA2 H H 0.000 -27.584 -3.908 5.784
PMY HA1 H H 0.000 -28.207 -5.133 4.702
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
PMY O49 n/a C49 START
PMY C49 O49 C48 .
PMY NP C49 C51 .
PMY HNP NP . .
PMY C51 NP C52 .
PMY H6E C51 . .
PMY H6X C51 . .
PMY C52 C51 C53 .
PMY H7E C52 . .
PMY H7X C52 . .
PMY C53 C52 NQ .
PMY H8E C53 . .
PMY H8X C53 . .
PMY NQ C53 C54 .
PMY HNQ NQ . .
PMY C54 NQ CE .
PMY H54 C54 . .
PMY C56 C54 C61 .
PMY C61 C56 C60 .
PMY H61 C61 . .
PMY C60 C61 C59 .
PMY H60 C60 . .
PMY C59 C60 C58 .
PMY H59 C59 . .
PMY C58 C59 C57 .
PMY H58 C58 . .
PMY C57 C58 H57 .
PMY H57 C57 . .
PMY CE C54 HEA .
PMY HEC CE . .
PMY HEB CE . .
PMY HEA CE . .
PMY C48 C49 NO .
PMY C47 C48 S46 .
PMY H47 C47 . .
PMY S46 C47 . .
PMY NO C48 C46 .
PMY C46 NO C45 .
PMY C45 C46 NN .
PMY C44 C45 S43 .
PMY H44 C44 . .
PMY S43 C44 . .
PMY NN C45 C43 .
PMY C43 NN C42 .
PMY C42 C43 C41 .
PMY H2E C42 . .
PMY H2X C42 . .
PMY C41 C42 NM .
PMY H1E C41 . .
PMY H1X C41 . .
PMY NM C41 C40 .
PMY HNM NM . .
PMY C40 NM C37 .
PMY O40 C40 . .
PMY C37 C40 NL .
PMY H37 C37 . .
PMY C38 C37 OH3 .
PMY H38 C38 . .
PMY CD C38 HDA .
PMY HDC CD . .
PMY HDB CD . .
PMY HDA CD . .
PMY OH3 C38 HO3 .
PMY HO3 OH3 . .
PMY NL C37 C36 .
PMY HNL NL . .
PMY C36 NL C34 .
PMY O36 C36 . .
PMY C34 C36 C33 .
PMY H34 C34 . .
PMY CC C34 HCA .
PMY HCC CC . .
PMY HCB CC . .
PMY HCA CC . .
PMY C33 C34 C31 .
PMY H33 C33 . .
PMY OH2 C33 HO2 .
PMY HO2 OH2 . .
PMY C31 C33 NK .
PMY H31 C31 . .
PMY CB C31 HBA .
PMY HBC CB . .
PMY HBB CB . .
PMY HBA CB . .
PMY NK C31 C30 .
PMY HNK NK . .
PMY C30 NK C13 .
PMY O30 C30 . .
PMY C13 C30 NH .
PMY H13 C13 . .
PMY C14 C13 OH1 .
PMY H14 C14 . .
PMY C27 C14 C28 .
PMY C28 C27 NI .
PMY H28 C28 . .
PMY NI C28 C29 .
PMY HNI NI . .
PMY C29 NI NJ .
PMY H29 C29 . .
PMY NJ C29 . .
PMY OH1 C14 HO1 .
PMY HO1 OH1 . .
PMY NH C13 C12 .
PMY HNH NH . .
PMY C12 NH C10 .
PMY O12 C12 . .
PMY C10 C12 NG .
PMY C9 C10 C8 .
PMY CA C9 HAA .
PMY HAC CA . .
PMY HAB CA . .
PMY HAA CA . .
PMY C8 C9 NE .
PMY NF C8 HF1 .
PMY HF2 NF . .
PMY HF1 NF . .
PMY NE C8 . .
PMY NG C10 C7 .
PMY C7 NG C6 .
PMY C6 C7 NC .
PMY H6 C6 . .
PMY C5 C6 C4 .
PMY H5E C5 . .
PMY H5X C5 . .
PMY C4 C5 ND .
PMY O4 C4 . .
PMY ND C4 HD1 .
PMY HD2 ND . .
PMY HD1 ND . .
PMY NC C6 C3 .
PMY HNC NC . .
PMY C3 NC C2 .
PMY H3E C3 . .
PMY H3X C3 . .
PMY C2 C3 C1 .
PMY H2 C2 . .
PMY NB C2 HB1 .
PMY HB2 NB . .
PMY HB1 NB . .
PMY C1 C2 NA .
PMY O1 C1 . .
PMY NA C1 HA1 .
PMY HA2 NA . .
PMY HA1 NA . END
PMY C7 NE . ADD
PMY C27 NJ . ADD
PMY C43 S43 . ADD
PMY C46 S46 . ADD
PMY C56 C57 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
PMY NA C1 single 1.332 0.020
PMY HA1 NA single 1.010 0.020
PMY HA2 NA single 1.010 0.020
PMY O1 C1 double 1.220 0.020
PMY C1 C2 single 1.500 0.020
PMY NB C2 single 1.450 0.020
PMY C2 C3 single 1.524 0.020
PMY H2 C2 single 1.099 0.020
PMY HB1 NB single 1.010 0.020
PMY HB2 NB single 1.010 0.020
PMY C3 NC single 1.450 0.020
PMY H3E C3 single 1.092 0.020
PMY H3X C3 single 1.092 0.020
PMY NC C6 single 1.450 0.020
PMY HNC NC single 1.010 0.020
PMY ND C4 single 1.332 0.020
PMY HD1 ND single 1.010 0.020
PMY HD2 ND single 1.010 0.020
PMY O4 C4 double 1.220 0.020
PMY C4 C5 single 1.510 0.020
PMY C5 C6 single 1.524 0.020
PMY H5E C5 single 1.092 0.020
PMY H5X C5 single 1.092 0.020
PMY C6 C7 single 1.480 0.020
PMY H6 C6 single 1.099 0.020
PMY C7 NE double 1.350 0.020
PMY C7 NG single 1.350 0.020
PMY NE C8 single 1.350 0.020
PMY C8 C9 double 1.487 0.020
PMY NF C8 single 1.355 0.020
PMY NG C10 double 1.350 0.020
PMY C9 C10 single 1.487 0.020
PMY C10 C12 single 1.500 0.020
PMY CA C9 single 1.506 0.020
PMY HF1 NF single 1.010 0.020
PMY HF2 NF single 1.010 0.020
PMY HAA CA single 1.059 0.020
PMY HAB CA single 1.059 0.020
PMY HAC CA single 1.059 0.020
PMY O12 C12 double 1.220 0.020
PMY C12 NH single 1.330 0.020
PMY NH C13 single 1.450 0.020
PMY HNH NH single 1.010 0.020
PMY C14 C13 single 1.524 0.020
PMY C13 C30 single 1.500 0.020
PMY H13 C13 single 1.099 0.020
PMY OH1 C14 single 1.432 0.020
PMY C27 C14 single 1.480 0.020
PMY H14 C14 single 1.099 0.020
PMY HO1 OH1 single 0.967 0.020
PMY C27 NJ single 1.350 0.020
PMY C28 C27 double 1.387 0.020
PMY NJ C29 double 1.350 0.020
PMY NI C28 single 1.350 0.020
PMY H28 C28 single 1.083 0.020
PMY C29 NI single 1.350 0.020
PMY H29 C29 single 1.083 0.020
PMY HNI NI single 1.040 0.020
PMY O30 C30 double 1.220 0.020
PMY C30 NK single 1.330 0.020
PMY NK C31 single 1.450 0.020
PMY HNK NK single 1.010 0.020
PMY CB C31 single 1.524 0.020
PMY C31 C33 single 1.524 0.020
PMY H31 C31 single 1.099 0.020
PMY HBA CB single 1.059 0.020
PMY HBB CB single 1.059 0.020
PMY HBC CB single 1.059 0.020
PMY OH2 C33 single 1.432 0.020
PMY C33 C34 single 1.524 0.020
PMY H33 C33 single 1.099 0.020
PMY HO2 OH2 single 0.967 0.020
PMY CC C34 single 1.524 0.020
PMY C34 C36 single 1.500 0.020
PMY H34 C34 single 1.099 0.020
PMY HCA CC single 1.059 0.020
PMY HCB CC single 1.059 0.020
PMY HCC CC single 1.059 0.020
PMY O36 C36 double 1.220 0.020
PMY C36 NL single 1.330 0.020
PMY NL C37 single 1.450 0.020
PMY HNL NL single 1.010 0.020
PMY C38 C37 single 1.524 0.020
PMY C37 C40 single 1.500 0.020
PMY H37 C37 single 1.099 0.020
PMY OH3 C38 single 1.432 0.020
PMY CD C38 single 1.524 0.020
PMY H38 C38 single 1.099 0.020
PMY HO3 OH3 single 0.967 0.020
PMY HDA CD single 1.059 0.020
PMY HDB CD single 1.059 0.020
PMY HDC CD single 1.059 0.020
PMY O40 C40 double 1.220 0.020
PMY C40 NM single 1.330 0.020
PMY NM C41 single 1.450 0.020
PMY HNM NM single 1.010 0.020
PMY C41 C42 single 1.524 0.020
PMY H1E C41 single 1.092 0.020
PMY H1X C41 single 1.092 0.020
PMY C42 C43 single 1.510 0.020
PMY H2E C42 single 1.092 0.020
PMY H2X C42 single 1.092 0.020
PMY C43 S43 single 1.745 0.020
PMY C43 NN double 1.350 0.020
PMY S43 C44 single 1.745 0.020
PMY C44 C45 double 1.387 0.020
PMY H44 C44 single 1.083 0.020
PMY NN C45 single 1.350 0.020
PMY C45 C46 single 1.490 0.020
PMY C46 S46 single 1.745 0.020
PMY C46 NO double 1.350 0.020
PMY S46 C47 single 1.745 0.020
PMY C47 C48 double 1.387 0.020
PMY H47 C47 single 1.083 0.020
PMY NO C48 single 1.350 0.020
PMY C48 C49 single 1.490 0.020
PMY C49 O49 double 1.220 0.020
PMY NP C49 single 1.330 0.020
PMY C51 NP single 1.450 0.020
PMY HNP NP single 1.010 0.020
PMY C52 C51 single 1.524 0.020
PMY H6E C51 single 1.092 0.020
PMY H6X C51 single 1.092 0.020
PMY C53 C52 single 1.524 0.020
PMY H7E C52 single 1.092 0.020
PMY H7X C52 single 1.092 0.020
PMY NQ C53 single 1.450 0.020
PMY H8E C53 single 1.092 0.020
PMY H8X C53 single 1.092 0.020
PMY C54 NQ single 1.450 0.020
PMY HNQ NQ single 1.010 0.020
PMY CE C54 single 1.524 0.020
PMY HEA CE single 1.059 0.020
PMY HEB CE single 1.059 0.020
PMY HEC CE single 1.059 0.020
PMY C56 C54 single 1.480 0.020
PMY H54 C54 single 1.099 0.020
PMY C56 C57 double 1.390 0.020
PMY C61 C56 single 1.390 0.020
PMY C57 C58 single 1.390 0.020
PMY H57 C57 single 1.083 0.020
PMY C58 C59 double 1.390 0.020
PMY H58 C58 single 1.083 0.020
PMY C59 C60 single 1.390 0.020
PMY H59 C59 single 1.083 0.020
PMY C60 C61 double 1.390 0.020
PMY H60 C60 single 1.083 0.020
PMY H61 C61 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
PMY O49 C49 NP 123.000 3.000
PMY O49 C49 C48 120.500 3.000
PMY NP C49 C48 120.000 3.000
PMY C49 NP HNP 120.000 3.000
PMY C49 NP C51 121.500 3.000
PMY HNP NP C51 118.500 3.000
PMY NP C51 H6E 109.470 3.000
PMY NP C51 H6X 109.470 3.000
PMY NP C51 C52 112.000 3.000
PMY H6E C51 H6X 107.900 3.000
PMY H6E C51 C52 109.470 3.000
PMY H6X C51 C52 109.470 3.000
PMY C51 C52 H7E 109.470 3.000
PMY C51 C52 H7X 109.470 3.000
PMY C51 C52 C53 111.000 3.000
PMY H7E C52 H7X 107.900 3.000
PMY H7E C52 C53 109.470 3.000
PMY H7X C52 C53 109.470 3.000
PMY C52 C53 H8E 109.470 3.000
PMY C52 C53 H8X 109.470 3.000
PMY C52 C53 NQ 112.000 3.000
PMY H8E C53 H8X 107.900 3.000
PMY H8E C53 NQ 109.470 3.000
PMY H8X C53 NQ 109.470 3.000
PMY C53 NQ HNQ 118.500 3.000
PMY C53 NQ C54 120.000 3.000
PMY HNQ NQ C54 118.500 3.000
PMY NQ C54 H54 108.550 3.000
PMY NQ C54 C56 109.470 3.000
PMY NQ C54 CE 110.000 3.000
PMY H54 C54 C56 109.470 3.000
PMY H54 C54 CE 108.340 3.000
PMY C56 C54 CE 109.470 3.000
PMY C54 C56 C61 120.000 3.000
PMY C54 C56 C57 120.000 3.000
PMY C61 C56 C57 120.000 3.000
PMY C56 C61 H61 120.000 3.000
PMY C56 C61 C60 120.000 3.000
PMY H61 C61 C60 120.000 3.000
PMY C61 C60 H60 120.000 3.000
PMY C61 C60 C59 120.000 3.000
PMY H60 C60 C59 120.000 3.000
PMY C60 C59 H59 120.000 3.000
PMY C60 C59 C58 120.000 3.000
PMY H59 C59 C58 120.000 3.000
PMY C59 C58 H58 120.000 3.000
PMY C59 C58 C57 120.000 3.000
PMY H58 C58 C57 120.000 3.000
PMY C58 C57 H57 120.000 3.000
PMY C58 C57 C56 120.000 3.000
PMY H57 C57 C56 120.000 3.000
PMY C54 CE HEC 109.470 3.000
PMY C54 CE HEB 109.470 3.000
PMY C54 CE HEA 109.470 3.000
PMY HEC CE HEB 109.470 3.000
PMY HEC CE HEA 109.470 3.000
PMY HEB CE HEA 109.470 3.000
PMY C49 C48 C47 126.000 3.000
PMY C49 C48 NO 126.000 3.000
PMY C47 C48 NO 108.000 3.000
PMY C48 C47 H47 126.000 3.000
PMY C48 C47 S46 108.000 3.000
PMY H47 C47 S46 108.000 3.000
PMY C47 S46 C46 97.715 3.000
PMY C48 NO C46 108.000 3.000
PMY NO C46 C45 108.000 3.000
PMY NO C46 S46 108.000 3.000
PMY C45 C46 S46 108.000 3.000
PMY C46 C45 C44 108.000 3.000
PMY C46 C45 NN 108.000 3.000
PMY C44 C45 NN 108.000 3.000
PMY C45 C44 H44 126.000 3.000
PMY C45 C44 S43 108.000 3.000
PMY H44 C44 S43 108.000 3.000
PMY C44 S43 C43 97.605 3.000
PMY C45 NN C43 108.000 3.000
PMY NN C43 C42 126.000 3.000
PMY NN C43 S43 108.000 3.000
PMY C42 C43 S43 108.000 3.000
PMY C43 C42 H2E 109.470 3.000
PMY C43 C42 H2X 109.470 3.000
PMY C43 C42 C41 109.470 3.000
PMY H2E C42 H2X 107.900 3.000
PMY H2E C42 C41 109.470 3.000
PMY H2X C42 C41 109.470 3.000
PMY C42 C41 H1E 109.470 3.000
PMY C42 C41 H1X 109.470 3.000
PMY C42 C41 NM 112.000 3.000
PMY H1E C41 H1X 107.900 3.000
PMY H1E C41 NM 109.470 3.000
PMY H1X C41 NM 109.470 3.000
PMY C41 NM HNM 118.500 3.000
PMY C41 NM C40 121.500 3.000
PMY HNM NM C40 120.000 3.000
PMY NM C40 O40 123.000 3.000
PMY NM C40 C37 116.500 3.000
PMY O40 C40 C37 120.500 3.000
PMY C40 C37 H37 108.810 3.000
PMY C40 C37 C38 109.470 3.000
PMY C40 C37 NL 111.600 3.000
PMY H37 C37 C38 108.340 3.000
PMY H37 C37 NL 108.550 3.000
PMY C38 C37 NL 110.000 3.000
PMY C37 C38 H38 108.340 3.000
PMY C37 C38 CD 111.000 3.000
PMY C37 C38 OH3 109.470 3.000
PMY H38 C38 CD 108.340 3.000
PMY H38 C38 OH3 109.470 3.000
PMY CD C38 OH3 109.470 3.000
PMY C38 CD HDC 109.470 3.000
PMY C38 CD HDB 109.470 3.000
PMY C38 CD HDA 109.470 3.000
PMY HDC CD HDB 109.470 3.000
PMY HDC CD HDA 109.470 3.000
PMY HDB CD HDA 109.470 3.000
PMY C38 OH3 HO3 109.470 3.000
PMY C37 NL HNL 118.500 3.000
PMY C37 NL C36 121.500 3.000
PMY HNL NL C36 120.000 3.000
PMY NL C36 O36 123.000 3.000
PMY NL C36 C34 116.500 3.000
PMY O36 C36 C34 120.500 3.000
PMY C36 C34 H34 108.810 3.000
PMY C36 C34 CC 109.470 3.000
PMY C36 C34 C33 109.470 3.000
PMY H34 C34 CC 108.340 3.000
PMY H34 C34 C33 108.340 3.000
PMY CC C34 C33 111.000 3.000
PMY C34 CC HCC 109.470 3.000
PMY C34 CC HCB 109.470 3.000
PMY C34 CC HCA 109.470 3.000
PMY HCC CC HCB 109.470 3.000
PMY HCC CC HCA 109.470 3.000
PMY HCB CC HCA 109.470 3.000
PMY C34 C33 H33 108.340 3.000
PMY C34 C33 OH2 109.470 3.000
PMY C34 C33 C31 111.000 3.000
PMY H33 C33 OH2 109.470 3.000
PMY H33 C33 C31 108.340 3.000
PMY OH2 C33 C31 109.470 3.000
PMY C33 OH2 HO2 109.470 3.000
PMY C33 C31 H31 108.340 3.000
PMY C33 C31 CB 111.000 3.000
PMY C33 C31 NK 110.000 3.000
PMY H31 C31 CB 108.340 3.000
PMY H31 C31 NK 108.550 3.000
PMY CB C31 NK 110.000 3.000
PMY C31 CB HBC 109.470 3.000
PMY C31 CB HBB 109.470 3.000
PMY C31 CB HBA 109.470 3.000
PMY HBC CB HBB 109.470 3.000
PMY HBC CB HBA 109.470 3.000
PMY HBB CB HBA 109.470 3.000
PMY C31 NK HNK 118.500 3.000
PMY C31 NK C30 121.500 3.000
PMY HNK NK C30 120.000 3.000
PMY NK C30 O30 123.000 3.000
PMY NK C30 C13 116.500 3.000
PMY O30 C30 C13 120.500 3.000
PMY C30 C13 H13 108.810 3.000
PMY C30 C13 C14 109.470 3.000
PMY C30 C13 NH 111.600 3.000
PMY H13 C13 C14 108.340 3.000
PMY H13 C13 NH 108.550 3.000
PMY C14 C13 NH 110.000 3.000
PMY C13 C14 H14 108.340 3.000
PMY C13 C14 C27 109.470 3.000
PMY C13 C14 OH1 109.470 3.000
PMY H14 C14 C27 109.470 3.000
PMY H14 C14 OH1 109.470 3.000
PMY C27 C14 OH1 109.500 3.000
PMY C14 C27 C28 108.000 3.000
PMY C14 C27 NJ 126.000 3.000
PMY C28 C27 NJ 108.000 3.000
PMY C27 C28 H28 126.000 3.000
PMY C27 C28 NI 108.000 3.000
PMY H28 C28 NI 126.000 3.000
PMY C28 NI HNI 126.000 3.000
PMY C28 NI C29 108.000 3.000
PMY HNI NI C29 126.000 3.000
PMY NI C29 H29 126.000 3.000
PMY NI C29 NJ 108.000 3.000
PMY H29 C29 NJ 126.000 3.000
PMY C29 NJ C27 108.000 3.000
PMY C14 OH1 HO1 109.470 3.000
PMY C13 NH HNH 118.500 3.000
PMY C13 NH C12 121.500 3.000
PMY HNH NH C12 120.000 3.000
PMY NH C12 O12 123.000 3.000
PMY NH C12 C10 120.000 3.000
PMY O12 C12 C10 120.500 3.000
PMY C12 C10 C9 120.000 3.000
PMY C12 C10 NG 120.000 3.000
PMY C9 C10 NG 120.000 3.000
PMY C10 C9 CA 120.000 3.000
PMY C10 C9 C8 120.000 3.000
PMY CA C9 C8 120.000 3.000
PMY C9 CA HAC 109.470 3.000
PMY C9 CA HAB 109.470 3.000
PMY C9 CA HAA 109.470 3.000
PMY HAC CA HAB 109.470 3.000
PMY HAC CA HAA 109.470 3.000
PMY HAB CA HAA 109.470 3.000
PMY C9 C8 NF 120.000 3.000
PMY C9 C8 NE 120.000 3.000
PMY NF C8 NE 120.000 3.000
PMY C8 NF HF2 120.000 3.000
PMY C8 NF HF1 120.000 3.000
PMY HF2 NF HF1 120.000 3.000
PMY C8 NE C7 120.000 3.000
PMY C10 NG C7 120.000 3.000
PMY NG C7 C6 120.000 3.000
PMY NG C7 NE 120.000 3.000
PMY C6 C7 NE 120.000 3.000
PMY C7 C6 H6 109.470 3.000
PMY C7 C6 C5 109.470 3.000
PMY C7 C6 NC 109.470 3.000
PMY H6 C6 C5 108.340 3.000
PMY H6 C6 NC 108.550 3.000
PMY C5 C6 NC 110.000 3.000
PMY C6 C5 H5E 109.470 3.000
PMY C6 C5 H5X 109.470 3.000
PMY C6 C5 C4 109.470 3.000
PMY H5E C5 H5X 107.900 3.000
PMY H5E C5 C4 109.470 3.000
PMY H5X C5 C4 109.470 3.000
PMY C5 C4 O4 120.500 3.000
PMY C5 C4 ND 116.500 3.000
PMY O4 C4 ND 123.000 3.000
PMY C4 ND HD2 120.000 3.000
PMY C4 ND HD1 120.000 3.000
PMY HD2 ND HD1 120.000 3.000
PMY C6 NC HNC 118.500 3.000
PMY C6 NC C3 120.000 3.000
PMY HNC NC C3 118.500 3.000
PMY NC C3 H3E 109.470 3.000
PMY NC C3 H3X 109.470 3.000
PMY NC C3 C2 110.000 3.000
PMY H3E C3 H3X 107.900 3.000
PMY H3E C3 C2 109.470 3.000
PMY H3X C3 C2 109.470 3.000
PMY C3 C2 H2 108.340 3.000
PMY C3 C2 NB 109.470 3.000
PMY C3 C2 C1 109.470 3.000
PMY H2 C2 NB 109.470 3.000
PMY H2 C2 C1 108.810 3.000
PMY NB C2 C1 109.470 3.000
PMY C2 NB HB2 120.000 3.000
PMY C2 NB HB1 120.000 3.000
PMY HB2 NB HB1 120.000 3.000
PMY C2 C1 O1 120.500 3.000
PMY C2 C1 NA 120.000 3.000
PMY O1 C1 NA 123.000 3.000
PMY C1 NA HA2 120.000 3.000
PMY C1 NA HA1 120.000 3.000
PMY HA2 NA HA1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
PMY CONST_1 O49 C49 NP C51 0.000 0.000 0
PMY var_1 C49 NP C51 C52 -179.947 20.000 3
PMY var_2 NP C51 C52 C53 -179.991 20.000 3
PMY var_3 C51 C52 C53 NQ 179.976 20.000 3
PMY var_4 C52 C53 NQ C54 179.951 20.000 3
PMY var_5 C53 NQ C54 CE 90.038 20.000 3
PMY var_6 NQ C54 C56 C61 -30.246 20.000 1
PMY CONST_2 C54 C56 C57 C58 180.000 0.000 0
PMY CONST_3 C54 C56 C61 C60 180.000 0.000 0
PMY CONST_4 C56 C61 C60 C59 0.000 0.000 0
PMY CONST_5 C61 C60 C59 C58 0.000 0.000 0
PMY CONST_6 C60 C59 C58 C57 0.000 0.000 0
PMY CONST_7 C59 C58 C57 C56 0.000 0.000 0
PMY var_7 NQ C54 CE HEA 60.020 20.000 3
PMY var_8 O49 C49 C48 NO -179.707 20.000 1
PMY CONST_8 C49 C48 C47 S46 180.000 0.000 0
PMY CONST_9 C48 C47 S46 C46 0.000 0.000 0
PMY CONST_10 C49 C48 NO C46 180.000 0.000 0
PMY CONST_11 C48 NO C46 C45 180.000 0.000 0
PMY CONST_12 NO C46 S46 C47 0.000 0.000 0
PMY CONST_13 NO C46 C45 NN 180.000 0.000 0
PMY CONST_14 C46 C45 C44 S43 180.000 0.000 0
PMY CONST_15 C45 C44 S43 C43 0.000 0.000 0
PMY CONST_16 C46 C45 NN C43 180.000 0.000 0
PMY CONST_17 C45 NN C43 C42 180.000 0.000 0
PMY CONST_18 NN C43 S43 C44 0.000 0.000 0
PMY var_9 NN C43 C42 C41 89.736 20.000 2
PMY var_10 C43 C42 C41 NM -179.990 20.000 3
PMY var_11 C42 C41 NM C40 179.950 20.000 3
PMY CONST_19 C41 NM C40 C37 180.000 0.000 0
PMY var_12 NM C40 C37 NL -179.971 20.000 3
PMY var_13 C40 C37 C38 OH3 -60.027 20.000 3
PMY var_14 C37 C38 CD HDA 179.992 20.000 3
PMY var_15 C37 C38 OH3 HO3 -59.984 20.000 1
PMY var_16 C40 C37 NL C36 -149.998 20.000 3
PMY CONST_20 C37 NL C36 C34 180.000 0.000 0
PMY var_17 NL C36 C34 C33 179.990 20.000 3
PMY var_18 C36 C34 CC HCA 55.398 20.000 3
PMY var_19 C36 C34 C33 C31 178.839 20.000 3
PMY var_20 C34 C33 OH2 HO2 -60.044 20.000 1
PMY var_21 C34 C33 C31 NK -54.865 20.000 3
PMY var_22 C33 C31 CB HBA 55.086 20.000 3
PMY var_23 C33 C31 NK C30 150.012 20.000 3
PMY CONST_21 C31 NK C30 C13 180.000 0.000 0
PMY var_24 NK C30 C13 NH -179.985 20.000 3
PMY var_25 C30 C13 C14 OH1 60.014 20.000 3
PMY var_26 C13 C14 C27 C28 119.958 20.000 1
PMY CONST_22 C14 C27 NJ C29 180.000 0.000 0
PMY CONST_23 C14 C27 C28 NI 180.000 0.000 0
PMY CONST_24 C27 C28 NI C29 0.000 0.000 0
PMY CONST_25 C28 NI C29 NJ 0.000 0.000 0
PMY CONST_26 NI C29 NJ C27 0.000 0.000 0
PMY var_27 C13 C14 OH1 HO1 59.959 20.000 1
PMY var_28 C30 C13 NH C12 -149.995 20.000 3
PMY CONST_27 C13 NH C12 C10 180.000 0.000 0
PMY var_29 NH C12 C10 NG 5.156 20.000 1
PMY CONST_28 C12 C10 C9 C8 180.000 0.000 0
PMY var_30 C10 C9 CA HAA -83.636 20.000 1
PMY CONST_29 C10 C9 C8 NE 0.000 0.000 0
PMY CONST_30 C9 C8 NF HF1 -179.647 0.000 0
PMY CONST_31 C9 C8 NE C7 0.000 0.000 0
PMY CONST_32 C12 C10 NG C7 180.000 0.000 0
PMY CONST_33 C10 NG C7 C6 180.000 0.000 0
PMY CONST_34 NG C7 NE C8 0.000 0.000 0
PMY var_31 NG C7 C6 NC 120.019 20.000 1
PMY var_32 C7 C6 C5 C4 66.215 20.000 3
PMY var_33 C6 C5 C4 ND -174.326 20.000 3
PMY CONST_35 C5 C4 ND HD1 180.000 0.000 0
PMY var_34 C7 C6 NC C3 -145.694 20.000 3
PMY var_35 C6 NC C3 C2 -174.535 20.000 3
PMY var_36 NC C3 C2 C1 -179.984 20.000 3
PMY var_37 C3 C2 NB HB1 -60.009 20.000 1
PMY var_38 C3 C2 C1 NA -90.012 20.000 3
PMY CONST_36 C2 C1 NA HA1 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PMY chir_01 C2 C1 NB C3 negativ
PMY chir_02 C6 NC C5 C7 negativ
PMY chir_03 C13 NH C14 C30 negativ
PMY chir_04 C14 C13 OH1 C27 negativ
PMY chir_05 C31 NK CB C33 positiv
PMY chir_06 C33 C31 OH2 C34 negativ
PMY chir_07 C34 C33 CC C36 positiv
PMY chir_08 C37 NL C38 C40 negativ
PMY chir_09 C38 C37 OH3 CD positiv
PMY chir_10 C54 NQ CE C56 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
PMY plan-1 NA 0.020
PMY plan-1 C1 0.020
PMY plan-1 HA1 0.020
PMY plan-1 HA2 0.020
PMY plan-2 C1 0.020
PMY plan-2 NA 0.020
PMY plan-2 O1 0.020
PMY plan-2 C2 0.020
PMY plan-2 HA2 0.020
PMY plan-2 HA1 0.020
PMY plan-3 NB 0.020
PMY plan-3 C2 0.020
PMY plan-3 HB1 0.020
PMY plan-3 HB2 0.020
PMY plan-4 NC 0.020
PMY plan-4 C3 0.020
PMY plan-4 C6 0.020
PMY plan-4 HNC 0.020
PMY plan-5 ND 0.020
PMY plan-5 C4 0.020
PMY plan-5 HD1 0.020
PMY plan-5 HD2 0.020
PMY plan-6 C4 0.020
PMY plan-6 ND 0.020
PMY plan-6 O4 0.020
PMY plan-6 C5 0.020
PMY plan-6 HD2 0.020
PMY plan-6 HD1 0.020
PMY plan-7 C7 0.020
PMY plan-7 C6 0.020
PMY plan-7 NE 0.020
PMY plan-7 NG 0.020
PMY plan-7 C8 0.020
PMY plan-7 C10 0.020
PMY plan-7 C9 0.020
PMY plan-7 NF 0.020
PMY plan-7 C12 0.020
PMY plan-7 CA 0.020
PMY plan-7 HF2 0.020
PMY plan-7 HF1 0.020
PMY plan-8 NF 0.020
PMY plan-8 C8 0.020
PMY plan-8 HF1 0.020
PMY plan-8 HF2 0.020
PMY plan-9 C12 0.020
PMY plan-9 C10 0.020
PMY plan-9 O12 0.020
PMY plan-9 NH 0.020
PMY plan-9 HNH 0.020
PMY plan-10 NH 0.020
PMY plan-10 C12 0.020
PMY plan-10 C13 0.020
PMY plan-10 HNH 0.020
PMY plan-11 C27 0.020
PMY plan-11 C14 0.020
PMY plan-11 NJ 0.020
PMY plan-11 C28 0.020
PMY plan-11 C29 0.020
PMY plan-11 NI 0.020
PMY plan-11 H28 0.020
PMY plan-11 H29 0.020
PMY plan-11 HNI 0.020
PMY plan-12 C30 0.020
PMY plan-12 C13 0.020
PMY plan-12 O30 0.020
PMY plan-12 NK 0.020
PMY plan-12 HNK 0.020
PMY plan-13 NK 0.020
PMY plan-13 C30 0.020
PMY plan-13 C31 0.020
PMY plan-13 HNK 0.020
PMY plan-14 C36 0.020
PMY plan-14 C34 0.020
PMY plan-14 O36 0.020
PMY plan-14 NL 0.020
PMY plan-14 HNL 0.020
PMY plan-15 NL 0.020
PMY plan-15 C36 0.020
PMY plan-15 C37 0.020
PMY plan-15 HNL 0.020
PMY plan-16 C40 0.020
PMY plan-16 C37 0.020
PMY plan-16 O40 0.020
PMY plan-16 NM 0.020
PMY plan-16 HNM 0.020
PMY plan-17 NM 0.020
PMY plan-17 C40 0.020
PMY plan-17 C41 0.020
PMY plan-17 HNM 0.020
PMY plan-18 C43 0.020
PMY plan-18 C42 0.020
PMY plan-18 S43 0.020
PMY plan-18 NN 0.020
PMY plan-18 C44 0.020
PMY plan-18 C45 0.020
PMY plan-18 H44 0.020
PMY plan-18 C46 0.020
PMY plan-19 C46 0.020
PMY plan-19 C45 0.020
PMY plan-19 S46 0.020
PMY plan-19 NO 0.020
PMY plan-19 C47 0.020
PMY plan-19 C48 0.020
PMY plan-19 H47 0.020
PMY plan-19 C49 0.020
PMY plan-20 C49 0.020
PMY plan-20 C48 0.020
PMY plan-20 O49 0.020
PMY plan-20 NP 0.020
PMY plan-20 HNP 0.020
PMY plan-21 NP 0.020
PMY plan-21 C49 0.020
PMY plan-21 C51 0.020
PMY plan-21 HNP 0.020
PMY plan-22 NQ 0.020
PMY plan-22 C53 0.020
PMY plan-22 C54 0.020
PMY plan-22 HNQ 0.020
PMY plan-23 C56 0.020
PMY plan-23 C54 0.020
PMY plan-23 C57 0.020
PMY plan-23 C61 0.020
PMY plan-23 C58 0.020
PMY plan-23 C59 0.020
PMY plan-23 C60 0.020
PMY plan-23 H57 0.020
PMY plan-23 H58 0.020
PMY plan-23 H59 0.020
PMY plan-23 H60 0.020
PMY plan-23 H61 0.020
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