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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
PSF PSF '1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERI' non-polymer 62 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSF
#
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
PSF OT2 O OC -0.500 0.000 0.000 0.000
PSF C C C 0.000 0.444 0.602 -1.003
PSF OT1 O OC -0.500 0.226 1.815 -1.218
PSF CA C CH1 0.000 1.304 -0.297 -1.867
PSF HA H H 0.000 0.968 -1.337 -1.750
PSF N N NH2 0.000 1.108 0.111 -3.237
PSF H2 H H 0.000 0.343 -0.273 -3.771
PSF H1 H H 0.000 1.737 0.778 -3.657
PSF CB C CH2 0.000 2.765 -0.197 -1.454
PSF HB1 H H 0.000 3.113 0.830 -1.587
PSF HB2 H H 0.000 3.367 -0.867 -2.072
PSF O1 O O2 0.000 2.890 -0.567 -0.092
PSF P P P 0.000 4.344 -0.554 0.621
PSF O4 O OP -0.500 5.023 0.764 0.639
PSF O3 O OP -0.500 5.108 -1.618 -0.073
PSF O2 O O2 0.000 4.047 -1.196 2.075
PSF C2 C CH2 0.000 3.397 -2.460 2.132
PSF H21 H H 0.000 4.005 -3.202 1.611
PSF H22 H H 0.000 2.421 -2.386 1.648
PSF C3 C CH1 0.000 3.213 -2.881 3.586
PSF H31 H H 0.000 2.705 -3.856 3.612
PSF O11 O O2 -0.500 2.335 -1.866 4.215
PSF C1 C C 0.000 1.191 -1.664 3.751
PSF C13 C CH2 0.000 0.496 -0.613 4.589
PSF H131 H H 0.000 0.479 -0.973 5.620
PSF H132 H H 0.000 -0.527 -0.521 4.219
PSF C14 C CH2 0.000 1.184 0.751 4.536
PSF H141 H H 0.000 2.199 0.630 4.920
PSF H142 H H 0.000 0.629 1.432 5.184
PSF C15 C CH2 0.000 1.239 1.325 3.116
PSF H151 H H 0.000 0.217 1.453 2.753
PSF H152 H H 0.000 1.766 0.615 2.474
PSF C16 C CH2 0.000 1.963 2.671 3.091
PSF H161 H H 0.000 2.966 2.531 3.497
PSF H162 H H 0.000 1.410 3.371 3.721
PSF C17 C CH3 0.000 2.059 3.225 1.679
PSF H173 H H 0.000 1.086 3.356 1.281
PSF H172 H H 0.000 2.559 4.159 1.698
PSF H171 H H 0.000 2.600 2.549 1.068
PSF O12 O O -0.500 0.686 -2.253 2.770
PSF C4 C CH2 0.000 4.551 -3.004 4.304
PSF H41 H H 0.000 5.055 -2.038 4.232
PSF H42 H H 0.000 5.139 -3.760 3.781
PSF O52 O O2 -0.500 4.408 -3.385 5.732
PSF C5 C C 0.000 5.432 -3.519 6.438
PSF O51 O O -0.500 6.612 -3.361 6.056
PSF C6 C CH2 0.000 5.012 -3.874 7.848
PSF H61 H H 0.000 4.493 -4.833 7.805
PSF H62 H H 0.000 4.320 -3.101 8.189
PSF C7 C CH2 0.000 6.189 -3.971 8.820
PSF H71 H H 0.000 6.694 -3.003 8.834
PSF H72 H H 0.000 6.875 -4.733 8.442
PSF C8 C CH2 0.000 5.746 -4.339 10.239
PSF H81 H H 0.000 5.256 -5.315 10.208
PSF H82 H H 0.000 5.035 -3.587 10.587
PSF C9 C CH2 0.000 6.939 -4.396 11.194
PSF H91 H H 0.000 7.440 -3.426 11.176
PSF H92 H H 0.000 7.627 -5.166 10.840
PSF C10 C CH3 0.000 6.502 -4.717 12.614
PSF H103 H H 0.000 6.011 -5.656 12.629
PSF H102 H H 0.000 7.351 -4.754 13.246
PSF H101 H H 0.000 5.838 -3.967 12.959
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
PSF OT2 n/a C START
PSF C OT2 CA .
PSF OT1 C . .
PSF CA C CB .
PSF HA CA . .
PSF N CA H1 .
PSF H2 N . .
PSF H1 N . .
PSF CB CA O1 .
PSF HB1 CB . .
PSF HB2 CB . .
PSF O1 CB P .
PSF P O1 O2 .
PSF O4 P . .
PSF O3 P . .
PSF O2 P C2 .
PSF C2 O2 C3 .
PSF H21 C2 . .
PSF H22 C2 . .
PSF C3 C2 C4 .
PSF H31 C3 . .
PSF O11 C3 C1 .
PSF C1 O11 O12 .
PSF C13 C1 C14 .
PSF H131 C13 . .
PSF H132 C13 . .
PSF C14 C13 C15 .
PSF H141 C14 . .
PSF H142 C14 . .
PSF C15 C14 C16 .
PSF H151 C15 . .
PSF H152 C15 . .
PSF C16 C15 C17 .
PSF H161 C16 . .
PSF H162 C16 . .
PSF C17 C16 H171 .
PSF H173 C17 . .
PSF H172 C17 . .
PSF H171 C17 . .
PSF O12 C1 . .
PSF C4 C3 O52 .
PSF H41 C4 . .
PSF H42 C4 . .
PSF O52 C4 C5 .
PSF C5 O52 C6 .
PSF O51 C5 . .
PSF C6 C5 C7 .
PSF H61 C6 . .
PSF H62 C6 . .
PSF C7 C6 C8 .
PSF H71 C7 . .
PSF H72 C7 . .
PSF C8 C7 C9 .
PSF H81 C8 . .
PSF H82 C8 . .
PSF C9 C8 C10 .
PSF H91 C9 . .
PSF H92 C9 . .
PSF C10 C9 H101 .
PSF H103 C10 . .
PSF H102 C10 . .
PSF H101 C10 . END
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
PSF O2 P single 1.610 0.020
PSF C2 O2 single 1.426 0.020
PSF P O1 single 1.610 0.020
PSF O1 CB single 1.426 0.020
PSF O4 P deloc 1.510 0.020
PSF O3 P deloc 1.510 0.020
PSF C3 C2 single 1.524 0.020
PSF H21 C2 single 1.092 0.020
PSF H22 C2 single 1.092 0.020
PSF O11 C3 single 1.426 0.020
PSF C4 C3 single 1.524 0.020
PSF H31 C3 single 1.099 0.020
PSF C1 O11 deloc 1.454 0.020
PSF O12 C1 deloc 1.220 0.020
PSF C13 C1 single 1.510 0.020
PSF O52 C4 single 1.426 0.020
PSF H41 C4 single 1.092 0.020
PSF H42 C4 single 1.092 0.020
PSF O51 C5 deloc 1.220 0.020
PSF C5 O52 deloc 1.454 0.020
PSF C6 C5 single 1.510 0.020
PSF C7 C6 single 1.524 0.020
PSF H61 C6 single 1.092 0.020
PSF H62 C6 single 1.092 0.020
PSF C8 C7 single 1.524 0.020
PSF H71 C7 single 1.092 0.020
PSF H72 C7 single 1.092 0.020
PSF C14 C13 single 1.524 0.020
PSF H131 C13 single 1.092 0.020
PSF H132 C13 single 1.092 0.020
PSF C15 C14 single 1.524 0.020
PSF H141 C14 single 1.092 0.020
PSF H142 C14 single 1.092 0.020
PSF C16 C15 single 1.524 0.020
PSF H151 C15 single 1.092 0.020
PSF H152 C15 single 1.092 0.020
PSF N CA single 1.450 0.020
PSF H1 N single 1.010 0.020
PSF H2 N single 1.010 0.020
PSF CB CA single 1.524 0.020
PSF CA C single 1.500 0.020
PSF HA CA single 1.099 0.020
PSF HB1 CB single 1.092 0.020
PSF HB2 CB single 1.092 0.020
PSF OT1 C deloc 1.250 0.020
PSF C OT2 deloc 1.250 0.020
PSF C9 C8 single 1.524 0.020
PSF H81 C8 single 1.092 0.020
PSF H82 C8 single 1.092 0.020
PSF C10 C9 single 1.513 0.020
PSF H91 C9 single 1.092 0.020
PSF H92 C9 single 1.092 0.020
PSF H101 C10 single 1.059 0.020
PSF H102 C10 single 1.059 0.020
PSF H103 C10 single 1.059 0.020
PSF C17 C16 single 1.513 0.020
PSF H161 C16 single 1.092 0.020
PSF H162 C16 single 1.092 0.020
PSF H171 C17 single 1.059 0.020
PSF H172 C17 single 1.059 0.020
PSF H173 C17 single 1.059 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
PSF OT2 C OT1 123.000 3.000
PSF OT2 C CA 118.500 3.000
PSF OT1 C CA 118.500 3.000
PSF C CA HA 108.810 3.000
PSF C CA N 109.470 3.000
PSF C CA CB 109.470 3.000
PSF HA CA N 109.470 3.000
PSF HA CA CB 108.340 3.000
PSF N CA CB 109.470 3.000
PSF CA N H2 120.000 3.000
PSF CA N H1 120.000 3.000
PSF H2 N H1 120.000 3.000
PSF CA CB HB1 109.470 3.000
PSF CA CB HB2 109.470 3.000
PSF CA CB O1 109.470 3.000
PSF HB1 CB HB2 107.900 3.000
PSF HB1 CB O1 109.470 3.000
PSF HB2 CB O1 109.470 3.000
PSF CB O1 P 120.500 3.000
PSF O1 P O4 108.200 3.000
PSF O1 P O3 108.200 3.000
PSF O1 P O2 102.600 3.000
PSF O4 P O3 119.900 3.000
PSF O4 P O2 108.200 3.000
PSF O3 P O2 108.200 3.000
PSF P O2 C2 120.500 3.000
PSF O2 C2 H21 109.470 3.000
PSF O2 C2 H22 109.470 3.000
PSF O2 C2 C3 109.470 3.000
PSF H21 C2 H22 107.900 3.000
PSF H21 C2 C3 109.470 3.000
PSF H22 C2 C3 109.470 3.000
PSF C2 C3 H31 108.340 3.000
PSF C2 C3 O11 109.470 3.000
PSF C2 C3 C4 109.470 3.000
PSF H31 C3 O11 109.470 3.000
PSF H31 C3 C4 108.340 3.000
PSF O11 C3 C4 109.470 3.000
PSF C3 O11 C1 111.800 3.000
PSF O11 C1 C13 120.000 3.000
PSF O11 C1 O12 119.000 3.000
PSF C13 C1 O12 120.500 3.000
PSF C1 C13 H131 109.470 3.000
PSF C1 C13 H132 109.470 3.000
PSF C1 C13 C14 109.470 3.000
PSF H131 C13 H132 107.900 3.000
PSF H131 C13 C14 109.470 3.000
PSF H132 C13 C14 109.470 3.000
PSF C13 C14 H141 109.470 3.000
PSF C13 C14 H142 109.470 3.000
PSF C13 C14 C15 111.000 3.000
PSF H141 C14 H142 107.900 3.000
PSF H141 C14 C15 109.470 3.000
PSF H142 C14 C15 109.470 3.000
PSF C14 C15 H151 109.470 3.000
PSF C14 C15 H152 109.470 3.000
PSF C14 C15 C16 111.000 3.000
PSF H151 C15 H152 107.900 3.000
PSF H151 C15 C16 109.470 3.000
PSF H152 C15 C16 109.470 3.000
PSF C15 C16 H161 109.470 3.000
PSF C15 C16 H162 109.470 3.000
PSF C15 C16 C17 111.000 3.000
PSF H161 C16 H162 107.900 3.000
PSF H161 C16 C17 109.470 3.000
PSF H162 C16 C17 109.470 3.000
PSF C16 C17 H173 109.470 3.000
PSF C16 C17 H172 109.470 3.000
PSF C16 C17 H171 109.470 3.000
PSF H173 C17 H172 109.470 3.000
PSF H173 C17 H171 109.470 3.000
PSF H172 C17 H171 109.470 3.000
PSF C3 C4 H41 109.470 3.000
PSF C3 C4 H42 109.470 3.000
PSF C3 C4 O52 109.470 3.000
PSF H41 C4 H42 107.900 3.000
PSF H41 C4 O52 109.470 3.000
PSF H42 C4 O52 109.470 3.000
PSF C4 O52 C5 120.000 3.000
PSF O52 C5 O51 119.000 3.000
PSF O52 C5 C6 120.000 3.000
PSF O51 C5 C6 120.500 3.000
PSF C5 C6 H61 109.470 3.000
PSF C5 C6 H62 109.470 3.000
PSF C5 C6 C7 109.470 3.000
PSF H61 C6 H62 107.900 3.000
PSF H61 C6 C7 109.470 3.000
PSF H62 C6 C7 109.470 3.000
PSF C6 C7 H71 109.470 3.000
PSF C6 C7 H72 109.470 3.000
PSF C6 C7 C8 111.000 3.000
PSF H71 C7 H72 107.900 3.000
PSF H71 C7 C8 109.470 3.000
PSF H72 C7 C8 109.470 3.000
PSF C7 C8 H81 109.470 3.000
PSF C7 C8 H82 109.470 3.000
PSF C7 C8 C9 111.000 3.000
PSF H81 C8 H82 107.900 3.000
PSF H81 C8 C9 109.470 3.000
PSF H82 C8 C9 109.470 3.000
PSF C8 C9 H91 109.470 3.000
PSF C8 C9 H92 109.470 3.000
PSF C8 C9 C10 111.000 3.000
PSF H91 C9 H92 107.900 3.000
PSF H91 C9 C10 109.470 3.000
PSF H92 C9 C10 109.470 3.000
PSF C9 C10 H103 109.470 3.000
PSF C9 C10 H102 109.470 3.000
PSF C9 C10 H101 109.470 3.000
PSF H103 C10 H102 109.470 3.000
PSF H103 C10 H101 109.470 3.000
PSF H102 C10 H101 109.470 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
PSF var_1 OT2 C CA CB -91.593 20.000 3
PSF var_2 C CA N H1 93.534 20.000 1
PSF var_3 C CA CB O1 58.789 20.000 3
PSF var_4 CA CB O1 P 179.986 20.000 1
PSF var_5 CB O1 P O2 -173.671 20.000 1
PSF var_6 O1 P O2 C2 53.732 20.000 1
PSF var_7 P O2 C2 C3 -179.985 20.000 1
PSF var_8 O2 C2 C3 C4 -60.231 20.000 3
PSF var_9 C2 C3 O11 C1 58.885 20.000 1
PSF var_10 C3 O11 C1 O12 0.046 20.000 1
PSF var_11 O11 C1 C13 C14 63.844 20.000 3
PSF var_12 C1 C13 C14 C15 60.346 20.000 3
PSF var_13 C13 C14 C15 C16 -178.590 20.000 3
PSF var_14 C14 C15 C16 C17 178.196 20.000 3
PSF var_15 C15 C16 C17 H171 -60.349 20.000 3
PSF var_16 C2 C3 C4 O52 178.780 20.000 3
PSF var_17 C3 C4 O52 C5 -179.963 20.000 1
PSF var_18 C4 O52 C5 C6 178.624 20.000 1
PSF var_19 O52 C5 C6 C7 -176.223 20.000 3
PSF var_20 C5 C6 C7 C8 -179.645 20.000 3
PSF var_21 C6 C7 C8 C9 -178.617 20.000 3
PSF var_22 C7 C8 C9 C10 178.201 20.000 3
PSF var_23 C8 C9 C10 H101 -60.297 20.000 3
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
PSF chir_01 C3 C2 O11 C4 positiv
PSF chir_02 CA N CB C 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
PSF plan-1 C1 0.020
PSF plan-1 O11 0.020
PSF plan-1 O12 0.020
PSF plan-1 C13 0.020
PSF plan-2 C5 0.020
PSF plan-2 O51 0.020
PSF plan-2 O52 0.020
PSF plan-2 C6 0.020
PSF plan-3 N 0.020
PSF plan-3 CA 0.020
PSF plan-3 H1 0.020
PSF plan-3 H2 0.020
PSF plan-4 C 0.020
PSF plan-4 CA 0.020
PSF plan-4 OT1 0.020
PSF plan-4 OT2 0.020
# ------------------------------------------------------
|
