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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
GGA GGA 'D-GAMMA-GLUTAMYL-N-{[(R)-{4-[(4-AMIN' non-polymer 67 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGA
#
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
GGA O66 O OP -0.666 0.000 0.000 0.000
GGA P60 P P 0.000 0.910 -1.208 -0.046
GGA O62 O OP -0.666 2.185 -1.027 -0.840
GGA O64 O OP -0.666 1.400 -1.694 1.301
GGA O58 O O2 0.000 0.250 -2.531 -0.693
GGA P34 P P 0.000 -1.042 -3.411 -0.281
GGA O56 O O 0.000 -1.005 -3.913 1.132
GGA C33 C CH2 0.000 -1.077 -4.697 -1.509
GGA H331 H H 0.000 -0.983 -4.217 -2.485
GGA H332 H H 0.000 -2.051 -5.186 -1.438
GGA C35 C CH2 0.000 0.026 -5.733 -1.342
GGA H351 H H 0.000 -0.087 -6.192 -0.357
GGA H352 H H 0.000 0.986 -5.216 -1.394
GGA C37 C CH2 0.000 -0.031 -6.817 -2.421
GGA H371 H H 0.000 0.045 -6.340 -3.400
GGA H372 H H 0.000 -0.989 -7.336 -2.344
GGA C39 C CH2 0.000 1.109 -7.821 -2.252
GGA H391 H H 0.000 1.024 -8.293 -1.271
GGA H392 H H 0.000 2.062 -7.292 -2.319
GGA N44 N NH1 0.000 1.044 -8.841 -3.292
GGA HN44 H H 0.000 0.339 -8.879 -4.014
GGA C43 C CH2 0.000 2.131 -9.799 -3.150
GGA H431 H H 0.000 2.047 -10.270 -2.168
GGA H432 H H 0.000 3.077 -9.256 -3.212
GGA C45 C CH2 0.000 2.085 -10.868 -4.234
GGA H451 H H 0.000 2.136 -10.370 -5.204
GGA H452 H H 0.000 1.133 -11.397 -4.149
GGA C47 C CH2 0.000 3.239 -11.868 -4.110
GGA H471 H H 0.000 3.179 -12.328 -3.121
GGA H472 H H 0.000 4.175 -11.311 -4.194
GGA C49 C CH2 0.000 3.192 -12.953 -5.181
GGA H491 H H 0.000 3.220 -12.463 -6.156
GGA H492 H H 0.000 2.248 -13.491 -5.072
GGA N54 N NH2 0.000 4.287 -13.876 -5.075
GGA H542 H H 0.000 4.106 -14.867 -5.064
GGA H541 H H 0.000 5.230 -13.528 -5.013
GGA C29 C CH2 0.000 -2.388 -2.300 -0.627
GGA H291 H H 0.000 -2.295 -1.891 -1.635
GGA H292 H H 0.000 -2.404 -1.482 0.096
GGA N30 N NH1 0.000 -3.613 -3.060 -0.525
GGA HN30 H H 0.000 -3.982 -3.493 -1.360
GGA C24 C C 0.000 -4.308 -3.225 0.666
GGA O26 O O 0.000 -3.969 -2.752 1.749
GGA C20 C CH1 0.000 -5.536 -4.108 0.493
GGA H20 H H 0.000 -5.914 -3.994 -0.532
GGA C22 C CH3 0.000 -5.191 -5.570 0.731
GGA H223 H H 0.000 -6.066 -6.158 0.635
GGA H222 H H 0.000 -4.475 -5.883 0.017
GGA H221 H H 0.000 -4.793 -5.685 1.705
GGA N18 N NH1 0.000 -6.544 -3.651 1.414
GGA HN18 H H 0.000 -6.250 -3.259 2.297
GGA C14 C C 0.000 -7.904 -3.724 1.140
GGA O16 O O 0.000 -8.390 -4.177 0.106
GGA C12 C CH2 0.000 -8.742 -3.201 2.294
GGA H121 H H 0.000 -8.444 -2.165 2.469
GGA H122 H H 0.000 -8.497 -3.802 3.172
GGA C10 C CH2 0.000 -10.249 -3.263 2.037
GGA H101 H H 0.000 -10.509 -4.311 1.874
GGA H102 H H 0.000 -10.449 -2.694 1.127
GGA C6 C CH1 0.000 -11.087 -2.700 3.188
GGA H6 H H 0.000 -10.806 -1.652 3.360
GGA N8 N NH2 0.000 -12.501 -2.774 2.925
GGA HN82 H H 0.000 -13.136 -3.039 3.663
GGA HN81 H H 0.000 -12.852 -2.561 2.004
GGA C1 C C 0.000 -10.841 -3.495 4.455
GGA O2 O OC -0.500 -11.444 -4.543 4.777
GGA O4 O OC -0.500 -9.980 -2.956 5.185
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
GGA O66 n/a P60 START
GGA P60 O66 O58 .
GGA O62 P60 . .
GGA O64 P60 . .
GGA O58 P60 P34 .
GGA P34 O58 C29 .
GGA O56 P34 . .
GGA C33 P34 C35 .
GGA H331 C33 . .
GGA H332 C33 . .
GGA C35 C33 C37 .
GGA H351 C35 . .
GGA H352 C35 . .
GGA C37 C35 C39 .
GGA H371 C37 . .
GGA H372 C37 . .
GGA C39 C37 N44 .
GGA H391 C39 . .
GGA H392 C39 . .
GGA N44 C39 C43 .
GGA HN44 N44 . .
GGA C43 N44 C45 .
GGA H431 C43 . .
GGA H432 C43 . .
GGA C45 C43 C47 .
GGA H451 C45 . .
GGA H452 C45 . .
GGA C47 C45 C49 .
GGA H471 C47 . .
GGA H472 C47 . .
GGA C49 C47 N54 .
GGA H491 C49 . .
GGA H492 C49 . .
GGA N54 C49 H541 .
GGA H542 N54 . .
GGA H541 N54 . .
GGA C29 P34 N30 .
GGA H291 C29 . .
GGA H292 C29 . .
GGA N30 C29 C24 .
GGA HN30 N30 . .
GGA C24 N30 C20 .
GGA O26 C24 . .
GGA C20 C24 N18 .
GGA H20 C20 . .
GGA C22 C20 H221 .
GGA H223 C22 . .
GGA H222 C22 . .
GGA H221 C22 . .
GGA N18 C20 C14 .
GGA HN18 N18 . .
GGA C14 N18 C12 .
GGA O16 C14 . .
GGA C12 C14 C10 .
GGA H121 C12 . .
GGA H122 C12 . .
GGA C10 C12 C6 .
GGA H101 C10 . .
GGA H102 C10 . .
GGA C6 C10 C1 .
GGA H6 C6 . .
GGA N8 C6 HN81 .
GGA HN82 N8 . .
GGA HN81 N8 . .
GGA C1 C6 O4 .
GGA O2 C1 . .
GGA O4 C1 . 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
GGA C1 C6 single 1.500 0.020
GGA O2 C1 deloc 1.250 0.020
GGA O4 C1 deloc 1.250 0.020
GGA N8 C6 single 1.450 0.020
GGA C6 C10 single 1.524 0.020
GGA H6 C6 single 1.099 0.020
GGA HN81 N8 single 1.010 0.020
GGA HN82 N8 single 1.010 0.020
GGA C10 C12 single 1.524 0.020
GGA H101 C10 single 1.092 0.020
GGA H102 C10 single 1.092 0.020
GGA C12 C14 single 1.510 0.020
GGA H121 C12 single 1.092 0.020
GGA H122 C12 single 1.092 0.020
GGA C14 N18 single 1.330 0.020
GGA O16 C14 double 1.220 0.020
GGA N18 C20 single 1.450 0.020
GGA HN18 N18 single 1.010 0.020
GGA C20 C24 single 1.500 0.020
GGA C22 C20 single 1.524 0.020
GGA H20 C20 single 1.099 0.020
GGA H221 C22 single 1.059 0.020
GGA H222 C22 single 1.059 0.020
GGA H223 C22 single 1.059 0.020
GGA O26 C24 double 1.220 0.020
GGA C24 N30 single 1.330 0.020
GGA N30 C29 single 1.450 0.020
GGA HN30 N30 single 1.010 0.020
GGA C29 P34 single 1.812 0.020
GGA H291 C29 single 1.092 0.020
GGA H292 C29 single 1.092 0.020
GGA C33 P34 single 1.812 0.020
GGA P34 O58 single 1.610 0.020
GGA O56 P34 double 1.480 0.020
GGA C35 C33 single 1.524 0.020
GGA H331 C33 single 1.092 0.020
GGA H332 C33 single 1.092 0.020
GGA C37 C35 single 1.524 0.020
GGA H351 C35 single 1.092 0.020
GGA H352 C35 single 1.092 0.020
GGA C39 C37 single 1.524 0.020
GGA H371 C37 single 1.092 0.020
GGA H372 C37 single 1.092 0.020
GGA N44 C39 single 1.450 0.020
GGA H391 C39 single 1.092 0.020
GGA H392 C39 single 1.092 0.020
GGA C43 N44 single 1.450 0.020
GGA HN44 N44 single 1.010 0.020
GGA C45 C43 single 1.524 0.020
GGA H431 C43 single 1.092 0.020
GGA H432 C43 single 1.092 0.020
GGA C47 C45 single 1.524 0.020
GGA H451 C45 single 1.092 0.020
GGA H452 C45 single 1.092 0.020
GGA C49 C47 single 1.524 0.020
GGA H471 C47 single 1.092 0.020
GGA H472 C47 single 1.092 0.020
GGA N54 C49 single 1.450 0.020
GGA H491 C49 single 1.092 0.020
GGA H492 C49 single 1.092 0.020
GGA H541 N54 single 1.010 0.020
GGA H542 N54 single 1.010 0.020
GGA O58 P60 single 1.610 0.020
GGA P60 O66 deloc 1.510 0.020
GGA O62 P60 deloc 1.510 0.020
GGA O64 P60 deloc 1.510 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
GGA O66 P60 O62 119.900 3.000
GGA O66 P60 O64 119.900 3.000
GGA O66 P60 O58 108.200 3.000
GGA O62 P60 O64 119.900 3.000
GGA O62 P60 O58 108.200 3.000
GGA O64 P60 O58 108.200 3.000
GGA P60 O58 P34 120.500 3.000
GGA O58 P34 O56 109.500 3.000
GGA O58 P34 C33 109.500 3.000
GGA O58 P34 C29 109.500 3.000
GGA O56 P34 C33 109.500 3.000
GGA O56 P34 C29 109.500 3.000
GGA C33 P34 C29 109.500 3.000
GGA P34 C33 H331 109.500 3.000
GGA P34 C33 H332 109.500 3.000
GGA P34 C33 C35 109.500 3.000
GGA H331 C33 H332 107.900 3.000
GGA H331 C33 C35 109.470 3.000
GGA H332 C33 C35 109.470 3.000
GGA C33 C35 H351 109.470 3.000
GGA C33 C35 H352 109.470 3.000
GGA C33 C35 C37 111.000 3.000
GGA H351 C35 H352 107.900 3.000
GGA H351 C35 C37 109.470 3.000
GGA H352 C35 C37 109.470 3.000
GGA C35 C37 H371 109.470 3.000
GGA C35 C37 H372 109.470 3.000
GGA C35 C37 C39 111.000 3.000
GGA H371 C37 H372 107.900 3.000
GGA H371 C37 C39 109.470 3.000
GGA H372 C37 C39 109.470 3.000
GGA C37 C39 H391 109.470 3.000
GGA C37 C39 H392 109.470 3.000
GGA C37 C39 N44 112.000 3.000
GGA H391 C39 H392 107.900 3.000
GGA H391 C39 N44 109.470 3.000
GGA H392 C39 N44 109.470 3.000
GGA C39 N44 HN44 118.500 3.000
GGA C39 N44 C43 120.000 3.000
GGA HN44 N44 C43 118.500 3.000
GGA N44 C43 H431 109.470 3.000
GGA N44 C43 H432 109.470 3.000
GGA N44 C43 C45 112.000 3.000
GGA H431 C43 H432 107.900 3.000
GGA H431 C43 C45 109.470 3.000
GGA H432 C43 C45 109.470 3.000
GGA C43 C45 H451 109.470 3.000
GGA C43 C45 H452 109.470 3.000
GGA C43 C45 C47 111.000 3.000
GGA H451 C45 H452 107.900 3.000
GGA H451 C45 C47 109.470 3.000
GGA H452 C45 C47 109.470 3.000
GGA C45 C47 H471 109.470 3.000
GGA C45 C47 H472 109.470 3.000
GGA C45 C47 C49 111.000 3.000
GGA H471 C47 H472 107.900 3.000
GGA H471 C47 C49 109.470 3.000
GGA H472 C47 C49 109.470 3.000
GGA C47 C49 H491 109.470 3.000
GGA C47 C49 H492 109.470 3.000
GGA C47 C49 N54 109.470 3.000
GGA H491 C49 H492 107.900 3.000
GGA H491 C49 N54 109.470 3.000
GGA H492 C49 N54 109.470 3.000
GGA C49 N54 H542 120.000 3.000
GGA C49 N54 H541 120.000 3.000
GGA H542 N54 H541 120.000 3.000
GGA P34 C29 H291 109.500 3.000
GGA P34 C29 H292 109.500 3.000
GGA P34 C29 N30 109.500 3.000
GGA H291 C29 H292 107.900 3.000
GGA H291 C29 N30 109.470 3.000
GGA H292 C29 N30 109.470 3.000
GGA C29 N30 HN30 118.500 3.000
GGA C29 N30 C24 121.500 3.000
GGA HN30 N30 C24 120.000 3.000
GGA N30 C24 O26 123.000 3.000
GGA N30 C24 C20 116.500 3.000
GGA O26 C24 C20 120.500 3.000
GGA C24 C20 H20 108.810 3.000
GGA C24 C20 C22 109.470 3.000
GGA C24 C20 N18 111.600 3.000
GGA H20 C20 C22 108.340 3.000
GGA H20 C20 N18 108.550 3.000
GGA C22 C20 N18 110.000 3.000
GGA C20 C22 H223 109.470 3.000
GGA C20 C22 H222 109.470 3.000
GGA C20 C22 H221 109.470 3.000
GGA H223 C22 H222 109.470 3.000
GGA H223 C22 H221 109.470 3.000
GGA H222 C22 H221 109.470 3.000
GGA C20 N18 HN18 118.500 3.000
GGA C20 N18 C14 121.500 3.000
GGA HN18 N18 C14 120.000 3.000
GGA N18 C14 O16 123.000 3.000
GGA N18 C14 C12 116.500 3.000
GGA O16 C14 C12 120.500 3.000
GGA C14 C12 H121 109.470 3.000
GGA C14 C12 H122 109.470 3.000
GGA C14 C12 C10 109.470 3.000
GGA H121 C12 H122 107.900 3.000
GGA H121 C12 C10 109.470 3.000
GGA H122 C12 C10 109.470 3.000
GGA C12 C10 H101 109.470 3.000
GGA C12 C10 H102 109.470 3.000
GGA C12 C10 C6 111.000 3.000
GGA H101 C10 H102 107.900 3.000
GGA H101 C10 C6 109.470 3.000
GGA H102 C10 C6 109.470 3.000
GGA C10 C6 H6 108.340 3.000
GGA C10 C6 N8 109.470 3.000
GGA C10 C6 C1 109.470 3.000
GGA H6 C6 N8 109.470 3.000
GGA H6 C6 C1 108.810 3.000
GGA N8 C6 C1 109.470 3.000
GGA C6 N8 HN82 120.000 3.000
GGA C6 N8 HN81 120.000 3.000
GGA HN82 N8 HN81 120.000 3.000
GGA C6 C1 O2 118.500 3.000
GGA C6 C1 O4 118.500 3.000
GGA O2 C1 O4 123.000 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
GGA var_1 O66 P60 O58 P34 -60.046 20.000 1
GGA var_2 P60 O58 P34 C29 68.215 20.000 1
GGA var_3 O58 P34 C33 C35 72.013 20.000 1
GGA var_4 P34 C33 C35 C37 -179.614 20.000 3
GGA var_5 C33 C35 C37 C39 178.451 20.000 3
GGA var_6 C35 C37 C39 N44 -179.667 20.000 3
GGA var_7 C37 C39 N44 C43 179.538 20.000 3
GGA var_8 C39 N44 C43 C45 -179.613 20.000 3
GGA var_9 N44 C43 C45 C47 178.987 20.000 3
GGA var_10 C43 C45 C47 C49 179.289 20.000 3
GGA var_11 C45 C47 C49 N54 179.064 20.000 3
GGA var_12 C47 C49 N54 H541 -50.750 20.000 1
GGA var_13 O58 P34 C29 N30 169.877 20.000 1
GGA var_14 P34 C29 N30 C24 88.144 20.000 3
GGA CONST_1 C29 N30 C24 C20 180.000 0.000 0
GGA var_15 N30 C24 C20 N18 -147.714 20.000 3
GGA var_16 C24 C20 C22 H221 58.243 20.000 3
GGA var_17 C24 C20 N18 C14 147.711 20.000 3
GGA CONST_2 C20 N18 C14 C12 180.000 0.000 0
GGA var_18 N18 C14 C12 C10 -179.990 20.000 3
GGA var_19 C14 C12 C10 C6 -178.462 20.000 3
GGA var_20 C12 C10 C6 C1 -61.019 20.000 3
GGA var_21 C10 C6 N8 HN81 -40.664 20.000 1
GGA var_22 C10 C6 C1 O4 96.039 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
GGA chir_01 C6 C1 N8 C10 positiv
GGA chir_02 C20 N18 C22 C24 positiv
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
GGA plan-1 C1 0.020
GGA plan-1 O2 0.020
GGA plan-1 O4 0.020
GGA plan-1 C6 0.020
GGA plan-2 N8 0.020
GGA plan-2 C6 0.020
GGA plan-2 HN81 0.020
GGA plan-2 HN82 0.020
GGA plan-3 C14 0.020
GGA plan-3 C12 0.020
GGA plan-3 O16 0.020
GGA plan-3 N18 0.020
GGA plan-3 HN18 0.020
GGA plan-4 N18 0.020
GGA plan-4 C14 0.020
GGA plan-4 C20 0.020
GGA plan-4 HN18 0.020
GGA plan-5 C24 0.020
GGA plan-5 C20 0.020
GGA plan-5 O26 0.020
GGA plan-5 N30 0.020
GGA plan-5 HN30 0.020
GGA plan-6 N30 0.020
GGA plan-6 C24 0.020
GGA plan-6 C29 0.020
GGA plan-6 HN30 0.020
GGA plan-7 N44 0.020
GGA plan-7 C39 0.020
GGA plan-7 C43 0.020
GGA plan-7 HN44 0.020
GGA plan-8 N54 0.020
GGA plan-8 C49 0.020
GGA plan-8 H541 0.020
GGA plan-8 H542 0.020
# ------------------------------------------------------
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