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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
GPB GPB '"N-[4-[2-(2-AMINO-4-METHYL-7H-PYRROL' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GPB
#
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
GPB O2 O OC -0.500 0.000 0.000 0.000
GPB CT C C 0.000 -1.103 0.145 -0.571
GPB O1 O OC -0.500 -1.634 1.277 -0.630
GPB CA C CH1 0.000 -1.795 -1.044 -1.188
GPB HA1 H H 0.000 -1.530 -1.952 -0.629
GPB CB C CH2 0.000 -1.349 -1.194 -2.643
GPB HB2 H H 0.000 -0.268 -1.341 -2.678
GPB HB1 H H 0.000 -1.610 -0.290 -3.198
GPB CG C CH2 0.000 -2.050 -2.399 -3.269
GPB HG2 H H 0.000 -3.132 -2.250 -3.232
GPB HG1 H H 0.000 -1.789 -3.301 -2.713
GPB CD C C 0.000 -1.612 -2.547 -4.704
GPB OE2 O OC -0.500 -2.068 -3.477 -5.405
GPB OE1 O OC -0.500 -0.791 -1.739 -5.194
GPB N N NH1 0.000 -3.245 -0.845 -1.139
GPB H H H 0.000 -3.718 -0.387 -1.905
GPB C C C 0.000 -3.948 -1.273 -0.072
GPB O O O 0.000 -3.379 -1.826 0.849
GPB C11 C CR6 0.000 -5.412 -1.074 -0.023
GPB C16 C CR16 0.000 -6.069 -0.439 -1.079
GPB H16 H H 0.000 -5.507 -0.088 -1.936
GPB C15 C CR16 0.000 -7.435 -0.260 -1.027
GPB H15 H H 0.000 -7.947 0.225 -1.849
GPB C14 C CR6 0.000 -8.153 -0.697 0.070
GPB C13 C CR16 0.000 -7.508 -1.327 1.120
GPB H13 H H 0.000 -8.077 -1.671 1.975
GPB C12 C CR16 0.000 -6.144 -1.517 1.081
GPB H12 H H 0.000 -5.640 -2.009 1.904
GPB C10 C CH2 0.000 -9.645 -0.493 0.122
GPB H101 H H 0.000 -10.102 -1.298 0.700
GPB H102 H H 0.000 -10.048 -0.501 -0.893
GPB C9 C CH2 0.000 -9.954 0.851 0.783
GPB H91 H H 0.000 -9.494 1.655 0.204
GPB H92 H H 0.000 -9.550 0.858 1.797
GPB C6 C CR5 0.000 -11.446 1.056 0.833
GPB C7 C CR15 0.000 -12.271 0.683 1.823
GPB H7 H H 0.000 -11.965 0.178 2.731
GPB N8 N NR15 0.000 -13.561 1.037 1.515
GPB H8 H H 0.000 -14.389 0.858 2.119
GPB C8A C CR56 0.000 -13.598 1.658 0.297
GPB N1 N NRD6 0.000 -14.565 2.183 -0.447
GPB C4A C CR56 0.000 -12.275 1.694 -0.190
GPB C4 C CR6 0.000 -12.031 2.288 -1.427
GPB C5 C CH3 0.000 -10.632 2.354 -1.986
GPB H51 H H 0.000 -10.072 1.527 -1.635
GPB H52 H H 0.000 -10.673 2.330 -3.044
GPB H53 H H 0.000 -10.168 3.253 -1.671
GPB N3 N NRD6 0.000 -13.052 2.787 -2.102
GPB C2 C CR6 0.000 -14.287 2.733 -1.617
GPB NA2 N NH2 0.000 -15.321 3.271 -2.365
GPB HA21 H H 0.000 -15.137 3.699 -3.267
GPB HA22 H H 0.000 -16.276 3.244 -2.020
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
GPB O2 n/a CT START
GPB CT O2 CA .
GPB O1 CT . .
GPB CA CT N .
GPB HA1 CA . .
GPB CB CA CG .
GPB HB2 CB . .
GPB HB1 CB . .
GPB CG CB CD .
GPB HG2 CG . .
GPB HG1 CG . .
GPB CD CG OE1 .
GPB OE2 CD . .
GPB OE1 CD . .
GPB N CA C .
GPB H N . .
GPB C N C11 .
GPB O C . .
GPB C11 C C16 .
GPB C16 C11 C15 .
GPB H16 C16 . .
GPB C15 C16 C14 .
GPB H15 C15 . .
GPB C14 C15 C10 .
GPB C13 C14 C12 .
GPB H13 C13 . .
GPB C12 C13 H12 .
GPB H12 C12 . .
GPB C10 C14 C9 .
GPB H101 C10 . .
GPB H102 C10 . .
GPB C9 C10 C6 .
GPB H91 C9 . .
GPB H92 C9 . .
GPB C6 C9 C7 .
GPB C7 C6 N8 .
GPB H7 C7 . .
GPB N8 C7 C8A .
GPB H8 N8 . .
GPB C8A N8 C4A .
GPB N1 C8A . .
GPB C4A C8A C4 .
GPB C4 C4A N3 .
GPB C5 C4 H53 .
GPB H51 C5 . .
GPB H52 C5 . .
GPB H53 C5 . .
GPB N3 C4 C2 .
GPB C2 N3 NA2 .
GPB NA2 C2 HA22 .
GPB HA21 NA2 . .
GPB HA22 NA2 . END
GPB N1 C2 . ADD
GPB C4A C6 . ADD
GPB C11 C12 . 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
GPB N1 C2 double 1.350 0.020
GPB N1 C8A single 1.355 0.020
GPB NA2 C2 single 1.355 0.020
GPB C2 N3 single 1.350 0.020
GPB HA22 NA2 single 1.010 0.020
GPB HA21 NA2 single 1.010 0.020
GPB N3 C4 double 1.350 0.020
GPB C5 C4 single 1.506 0.020
GPB C4 C4A single 1.490 0.020
GPB H53 C5 single 1.059 0.020
GPB H52 C5 single 1.059 0.020
GPB H51 C5 single 1.059 0.020
GPB C4A C6 single 1.490 0.020
GPB C4A C8A double 1.490 0.020
GPB C7 C6 double 1.387 0.020
GPB C6 C9 single 1.510 0.020
GPB N8 C7 single 1.350 0.020
GPB H7 C7 single 1.083 0.020
GPB C8A N8 single 1.340 0.020
GPB H8 N8 single 1.040 0.020
GPB C9 C10 single 1.524 0.020
GPB H91 C9 single 1.092 0.020
GPB H92 C9 single 1.092 0.020
GPB C10 C14 single 1.511 0.020
GPB H101 C10 single 1.092 0.020
GPB H102 C10 single 1.092 0.020
GPB C11 C12 double 1.390 0.020
GPB C16 C11 single 1.390 0.020
GPB C11 C single 1.500 0.020
GPB C12 C13 single 1.390 0.020
GPB H12 C12 single 1.083 0.020
GPB C13 C14 double 1.390 0.020
GPB H13 C13 single 1.083 0.020
GPB C14 C15 single 1.390 0.020
GPB C15 C16 double 1.390 0.020
GPB H15 C15 single 1.083 0.020
GPB H16 C16 single 1.083 0.020
GPB O C double 1.220 0.020
GPB C N single 1.330 0.020
GPB N CA single 1.450 0.020
GPB H N single 1.010 0.020
GPB CB CA single 1.524 0.020
GPB CA CT single 1.500 0.020
GPB HA1 CA single 1.099 0.020
GPB CG CB single 1.524 0.020
GPB HB2 CB single 1.092 0.020
GPB HB1 CB single 1.092 0.020
GPB CD CG single 1.510 0.020
GPB HG2 CG single 1.092 0.020
GPB HG1 CG single 1.092 0.020
GPB OE1 CD deloc 1.250 0.020
GPB OE2 CD deloc 1.250 0.020
GPB O1 CT deloc 1.250 0.020
GPB CT O2 deloc 1.250 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
GPB O2 CT O1 123.000 3.000
GPB O2 CT CA 118.500 3.000
GPB O1 CT CA 118.500 3.000
GPB CT CA HA1 108.810 3.000
GPB CT CA CB 109.470 3.000
GPB CT CA N 111.600 3.000
GPB HA1 CA CB 108.340 3.000
GPB HA1 CA N 108.550 3.000
GPB CB CA N 110.000 3.000
GPB CA CB HB2 109.470 3.000
GPB CA CB HB1 109.470 3.000
GPB CA CB CG 111.000 3.000
GPB HB2 CB HB1 107.900 3.000
GPB HB2 CB CG 109.470 3.000
GPB HB1 CB CG 109.470 3.000
GPB CB CG HG2 109.470 3.000
GPB CB CG HG1 109.470 3.000
GPB CB CG CD 109.470 3.000
GPB HG2 CG HG1 107.900 3.000
GPB HG2 CG CD 109.470 3.000
GPB HG1 CG CD 109.470 3.000
GPB CG CD OE2 118.500 3.000
GPB CG CD OE1 118.500 3.000
GPB OE2 CD OE1 123.000 3.000
GPB CA N H 118.500 3.000
GPB CA N C 121.500 3.000
GPB H N C 120.000 3.000
GPB N C O 123.000 3.000
GPB N C C11 120.000 3.000
GPB O C C11 120.500 3.000
GPB C C11 C16 120.000 3.000
GPB C C11 C12 120.000 3.000
GPB C16 C11 C12 120.000 3.000
GPB C11 C16 H16 120.000 3.000
GPB C11 C16 C15 120.000 3.000
GPB H16 C16 C15 120.000 3.000
GPB C16 C15 H15 120.000 3.000
GPB C16 C15 C14 120.000 3.000
GPB H15 C15 C14 120.000 3.000
GPB C15 C14 C13 120.000 3.000
GPB C15 C14 C10 120.000 3.000
GPB C13 C14 C10 120.000 3.000
GPB C14 C13 H13 120.000 3.000
GPB C14 C13 C12 120.000 3.000
GPB H13 C13 C12 120.000 3.000
GPB C13 C12 H12 120.000 3.000
GPB C13 C12 C11 120.000 3.000
GPB H12 C12 C11 120.000 3.000
GPB C14 C10 H101 109.470 3.000
GPB C14 C10 H102 109.470 3.000
GPB C14 C10 C9 109.470 3.000
GPB H101 C10 H102 107.900 3.000
GPB H101 C10 C9 109.470 3.000
GPB H102 C10 C9 109.470 3.000
GPB C10 C9 H91 109.470 3.000
GPB C10 C9 H92 109.470 3.000
GPB C10 C9 C6 109.470 3.000
GPB H91 C9 H92 107.900 3.000
GPB H91 C9 C6 109.470 3.000
GPB H92 C9 C6 109.470 3.000
GPB C9 C6 C7 126.000 3.000
GPB C9 C6 C4A 126.000 3.000
GPB C7 C6 C4A 108.000 3.000
GPB C6 C7 H7 126.000 3.000
GPB C6 C7 N8 108.000 3.000
GPB H7 C7 N8 126.000 3.000
GPB C7 N8 H8 126.000 3.000
GPB C7 N8 C8A 108.000 3.000
GPB H8 N8 C8A 126.000 3.000
GPB N8 C8A N1 132.000 3.000
GPB N8 C8A C4A 108.000 3.000
GPB N1 C8A C4A 120.000 3.000
GPB C8A N1 C2 120.000 3.000
GPB C8A C4A C4 120.000 3.000
GPB C8A C4A C6 108.000 3.000
GPB C4 C4A C6 132.000 3.000
GPB C4A C4 C5 120.000 3.000
GPB C4A C4 N3 120.000 3.000
GPB C5 C4 N3 120.000 3.000
GPB C4 C5 H51 109.470 3.000
GPB C4 C5 H52 109.470 3.000
GPB C4 C5 H53 109.470 3.000
GPB H51 C5 H52 109.470 3.000
GPB H51 C5 H53 109.470 3.000
GPB H52 C5 H53 109.470 3.000
GPB C4 N3 C2 120.000 3.000
GPB N3 C2 NA2 120.000 3.000
GPB N3 C2 N1 120.000 3.000
GPB NA2 C2 N1 120.000 3.000
GPB C2 NA2 HA21 120.000 3.000
GPB C2 NA2 HA22 120.000 3.000
GPB HA21 NA2 HA22 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
GPB var_1 O2 CT CA N 149.994 20.000 3
GPB var_2 CT CA CB CG -179.957 20.000 3
GPB var_3 CA CB CG CD 179.985 20.000 3
GPB var_4 CB CG CD OE1 -0.062 20.000 3
GPB var_5 CT CA N C -89.956 20.000 3
GPB CONST_1 CA N C C11 180.000 0.000 0
GPB var_6 N C C11 C16 -0.150 20.000 1
GPB CONST_2 C C11 C12 C13 180.000 0.000 0
GPB CONST_3 C C11 C16 C15 180.000 0.000 0
GPB CONST_4 C11 C16 C15 C14 0.000 0.000 0
GPB CONST_5 C16 C15 C14 C10 180.000 0.000 0
GPB CONST_6 C15 C14 C13 C12 0.000 0.000 0
GPB CONST_7 C14 C13 C12 C11 0.000 0.000 0
GPB var_7 C15 C14 C10 C9 -90.243 20.000 2
GPB var_8 C14 C10 C9 C6 179.964 20.000 3
GPB var_9 C10 C9 C6 C7 90.021 20.000 2
GPB CONST_8 C9 C6 C7 N8 180.000 0.000 0
GPB CONST_9 C6 C7 N8 C8A 0.000 0.000 0
GPB CONST_10 C7 N8 C8A C4A 0.000 0.000 0
GPB CONST_11 N8 C8A N1 C2 180.000 0.000 0
GPB CONST_12 C8A N1 C2 N3 0.000 0.000 0
GPB CONST_13 N8 C8A C4A C4 180.000 0.000 0
GPB CONST_14 C8A C4A C6 C9 180.000 0.000 0
GPB CONST_15 C8A C4A C4 N3 0.000 0.000 0
GPB var_10 C4A C4 C5 H53 -90.281 20.000 1
GPB CONST_16 C4A C4 N3 C2 0.000 0.000 0
GPB CONST_17 C4 N3 C2 NA2 180.000 0.000 0
GPB CONST_18 N3 C2 NA2 HA22 -179.998 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
GPB chir_01 CA N CB CT 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
GPB plan-1 N1 0.020
GPB plan-1 C2 0.020
GPB plan-1 C8A 0.020
GPB plan-1 N3 0.020
GPB plan-1 C4 0.020
GPB plan-1 NA2 0.020
GPB plan-1 C5 0.020
GPB plan-1 C4A 0.020
GPB plan-1 C6 0.020
GPB plan-1 C7 0.020
GPB plan-1 N8 0.020
GPB plan-1 C9 0.020
GPB plan-1 H7 0.020
GPB plan-1 H8 0.020
GPB plan-1 HA21 0.020
GPB plan-1 HA22 0.020
GPB plan-2 NA2 0.020
GPB plan-2 C2 0.020
GPB plan-2 HA22 0.020
GPB plan-2 HA21 0.020
GPB plan-3 C11 0.020
GPB plan-3 C12 0.020
GPB plan-3 C16 0.020
GPB plan-3 C 0.020
GPB plan-3 C13 0.020
GPB plan-3 C14 0.020
GPB plan-3 C15 0.020
GPB plan-3 H12 0.020
GPB plan-3 H13 0.020
GPB plan-3 C10 0.020
GPB plan-3 H15 0.020
GPB plan-3 H16 0.020
GPB plan-4 C 0.020
GPB plan-4 C11 0.020
GPB plan-4 O 0.020
GPB plan-4 N 0.020
GPB plan-4 H 0.020
GPB plan-5 N 0.020
GPB plan-5 C 0.020
GPB plan-5 CA 0.020
GPB plan-5 H 0.020
GPB plan-6 CD 0.020
GPB plan-6 CG 0.020
GPB plan-6 OE1 0.020
GPB plan-6 OE2 0.020
GPB plan-7 CT 0.020
GPB plan-7 CA 0.020
GPB plan-7 O1 0.020
GPB plan-7 O2 0.020
# ------------------------------------------------------
|
