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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
MP2 MP2 'N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLG' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP2
#
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
MP2 O2 O OC -0.500 0.000 0.000 0.000
MP2 C C C 0.000 -0.212 -1.143 0.463
MP2 O1 O OC -0.500 0.750 -1.897 0.732
MP2 CA C CH2 0.000 -1.625 -1.611 0.698
MP2 HA1 H H 0.000 -1.760 -1.845 1.756
MP2 HA2 H H 0.000 -1.816 -2.505 0.101
MP2 N N NH1 0.000 -2.560 -0.553 0.308
MP2 HN H H 0.000 -2.210 0.323 -0.054
MP2 C13 C C 0.000 -3.888 -0.748 0.430
MP2 O14 O O 0.000 -4.308 -1.801 0.864
MP2 C15 C CH1 0.000 -4.851 0.339 0.028
MP2 H15 H H 0.000 -4.715 0.574 -1.037
MP2 C17 C CH2 0.000 -4.582 1.592 0.866
MP2 H171 H H 0.000 -3.558 1.930 0.696
MP2 H172 H H 0.000 -4.717 1.357 1.924
MP2 S21 S SH1 0.000 -5.741 2.901 0.382
MP2 H21 H H 0.000 -5.286 3.813 1.238
MP2 N18 N NH1 0.000 -6.224 -0.116 0.257
MP2 H18 H H 0.000 -6.412 -0.830 0.946
MP2 C19 C C 0.000 -7.238 0.418 -0.454
MP2 O20 O O 0.000 -7.012 1.278 -1.284
MP2 O22 O O2 0.000 -8.500 0.000 -0.244
MP2 C23 C CH2 0.000 -9.592 0.576 -1.010
MP2 H231 H H 0.000 -9.425 0.394 -2.073
MP2 H232 H H 0.000 -9.635 1.652 -0.828
MP2 C24 C CR6 0.000 -10.891 -0.059 -0.588
MP2 C25 C CR16 0.000 -11.628 0.494 0.443
MP2 H25 H H 0.000 -11.271 1.383 0.948
MP2 C26 C CR16 0.000 -12.821 -0.089 0.831
MP2 H26 H H 0.000 -13.399 0.345 1.638
MP2 C27 C CR16 0.000 -13.276 -1.225 0.188
MP2 H27 H H 0.000 -14.209 -1.682 0.492
MP2 C28 C CR16 0.000 -12.539 -1.777 -0.843
MP2 H28 H H 0.000 -12.893 -2.669 -1.345
MP2 C29 C CR16 0.000 -11.350 -1.192 -1.234
MP2 H29 H H 0.000 -10.777 -1.621 -2.046
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
MP2 O2 n/a C START
MP2 C O2 CA .
MP2 O1 C . .
MP2 CA C N .
MP2 HA1 CA . .
MP2 HA2 CA . .
MP2 N CA C13 .
MP2 HN N . .
MP2 C13 N C15 .
MP2 O14 C13 . .
MP2 C15 C13 N18 .
MP2 H15 C15 . .
MP2 C17 C15 S21 .
MP2 H171 C17 . .
MP2 H172 C17 . .
MP2 S21 C17 H21 .
MP2 H21 S21 . .
MP2 N18 C15 C19 .
MP2 H18 N18 . .
MP2 C19 N18 O22 .
MP2 O20 C19 . .
MP2 O22 C19 C23 .
MP2 C23 O22 C24 .
MP2 H231 C23 . .
MP2 H232 C23 . .
MP2 C24 C23 C25 .
MP2 C25 C24 C26 .
MP2 H25 C25 . .
MP2 C26 C25 C27 .
MP2 H26 C26 . .
MP2 C27 C26 C28 .
MP2 H27 C27 . .
MP2 C28 C27 C29 .
MP2 H28 C28 . .
MP2 C29 C28 H29 .
MP2 H29 C29 . END
MP2 C24 C29 . 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
MP2 O20 C19 double 1.220 0.020
MP2 C19 N18 single 1.330 0.020
MP2 O22 C19 single 1.454 0.020
MP2 N18 C15 single 1.450 0.020
MP2 H18 N18 single 1.010 0.020
MP2 C17 C15 single 1.524 0.020
MP2 C15 C13 single 1.500 0.020
MP2 H15 C15 single 1.099 0.020
MP2 S21 C17 single 1.810 0.020
MP2 H171 C17 single 1.092 0.020
MP2 H172 C17 single 1.092 0.020
MP2 H21 S21 single 1.330 0.020
MP2 O14 C13 double 1.220 0.020
MP2 C13 N single 1.330 0.020
MP2 N CA single 1.450 0.020
MP2 HN N single 1.010 0.020
MP2 CA C single 1.510 0.020
MP2 HA1 CA single 1.092 0.020
MP2 HA2 CA single 1.092 0.020
MP2 O1 C deloc 1.250 0.020
MP2 C O2 deloc 1.250 0.020
MP2 C23 O22 single 1.426 0.020
MP2 C24 C23 single 1.511 0.020
MP2 H231 C23 single 1.092 0.020
MP2 H232 C23 single 1.092 0.020
MP2 C24 C29 single 1.390 0.020
MP2 C25 C24 double 1.390 0.020
MP2 C29 C28 double 1.390 0.020
MP2 H29 C29 single 1.083 0.020
MP2 C28 C27 single 1.390 0.020
MP2 H28 C28 single 1.083 0.020
MP2 C27 C26 double 1.390 0.020
MP2 H27 C27 single 1.083 0.020
MP2 C26 C25 single 1.390 0.020
MP2 H26 C26 single 1.083 0.020
MP2 H25 C25 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
MP2 O2 C O1 123.000 3.000
MP2 O2 C CA 118.500 3.000
MP2 O1 C CA 118.500 3.000
MP2 C CA HA1 109.470 3.000
MP2 C CA HA2 109.470 3.000
MP2 C CA N 111.600 3.000
MP2 HA1 CA HA2 107.900 3.000
MP2 HA1 CA N 109.470 3.000
MP2 HA2 CA N 109.470 3.000
MP2 CA N HN 118.500 3.000
MP2 CA N C13 121.500 3.000
MP2 HN N C13 120.000 3.000
MP2 N C13 O14 123.000 3.000
MP2 N C13 C15 116.500 3.000
MP2 O14 C13 C15 120.500 3.000
MP2 C13 C15 H15 108.810 3.000
MP2 C13 C15 C17 109.470 3.000
MP2 C13 C15 N18 111.600 3.000
MP2 H15 C15 C17 108.340 3.000
MP2 H15 C15 N18 108.550 3.000
MP2 C17 C15 N18 110.000 3.000
MP2 C15 C17 H171 109.470 3.000
MP2 C15 C17 H172 109.470 3.000
MP2 C15 C17 S21 112.500 3.000
MP2 H171 C17 H172 107.900 3.000
MP2 H171 C17 S21 109.470 3.000
MP2 H172 C17 S21 109.470 3.000
MP2 C17 S21 H21 96.000 3.000
MP2 C15 N18 H18 118.500 3.000
MP2 C15 N18 C19 121.500 3.000
MP2 H18 N18 C19 120.000 3.000
MP2 N18 C19 O20 123.000 3.000
MP2 N18 C19 O22 118.000 3.000
MP2 O20 C19 O22 119.000 3.000
MP2 C19 O22 C23 120.000 3.000
MP2 O22 C23 H231 109.470 3.000
MP2 O22 C23 H232 109.470 3.000
MP2 O22 C23 C24 109.470 3.000
MP2 H231 C23 H232 107.900 3.000
MP2 H231 C23 C24 109.470 3.000
MP2 H232 C23 C24 109.470 3.000
MP2 C23 C24 C25 120.000 3.000
MP2 C23 C24 C29 120.000 3.000
MP2 C25 C24 C29 120.000 3.000
MP2 C24 C25 H25 120.000 3.000
MP2 C24 C25 C26 120.000 3.000
MP2 H25 C25 C26 120.000 3.000
MP2 C25 C26 H26 120.000 3.000
MP2 C25 C26 C27 120.000 3.000
MP2 H26 C26 C27 120.000 3.000
MP2 C26 C27 H27 120.000 3.000
MP2 C26 C27 C28 120.000 3.000
MP2 H27 C27 C28 120.000 3.000
MP2 C27 C28 H28 120.000 3.000
MP2 C27 C28 C29 120.000 3.000
MP2 H28 C28 C29 120.000 3.000
MP2 C28 C29 H29 120.000 3.000
MP2 C28 C29 C24 120.000 3.000
MP2 H29 C29 C24 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
MP2 var_1 O2 C CA N 0.006 20.000 3
MP2 var_2 C CA N C13 179.988 20.000 3
MP2 CONST_1 CA N C13 C15 180.000 0.000 0
MP2 var_3 N C13 C15 N18 -179.987 20.000 3
MP2 var_4 C13 C15 C17 S21 -179.978 20.000 3
MP2 var_5 C15 C17 S21 H21 179.982 20.000 1
MP2 var_6 C13 C15 N18 C19 -155.029 20.000 3
MP2 CONST_2 C15 N18 C19 O22 180.000 0.000 0
MP2 var_7 N18 C19 O22 C23 179.988 20.000 1
MP2 var_8 C19 O22 C23 C24 179.990 20.000 1
MP2 var_9 O22 C23 C24 C25 89.945 20.000 2
MP2 CONST_3 C23 C24 C29 C28 180.000 0.000 0
MP2 CONST_4 C23 C24 C25 C26 180.000 0.000 0
MP2 CONST_5 C24 C25 C26 C27 0.000 0.000 0
MP2 CONST_6 C25 C26 C27 C28 0.000 0.000 0
MP2 CONST_7 C26 C27 C28 C29 0.000 0.000 0
MP2 CONST_8 C27 C28 C29 C24 0.000 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
MP2 chir_01 C15 N18 C17 C13 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
MP2 plan-1 C19 0.020
MP2 plan-1 O20 0.020
MP2 plan-1 N18 0.020
MP2 plan-1 O22 0.020
MP2 plan-1 H18 0.020
MP2 plan-2 N18 0.020
MP2 plan-2 C19 0.020
MP2 plan-2 C15 0.020
MP2 plan-2 H18 0.020
MP2 plan-3 C13 0.020
MP2 plan-3 C15 0.020
MP2 plan-3 O14 0.020
MP2 plan-3 N 0.020
MP2 plan-3 HN 0.020
MP2 plan-4 N 0.020
MP2 plan-4 C13 0.020
MP2 plan-4 CA 0.020
MP2 plan-4 HN 0.020
MP2 plan-5 C 0.020
MP2 plan-5 CA 0.020
MP2 plan-5 O1 0.020
MP2 plan-5 O2 0.020
MP2 plan-6 C24 0.020
MP2 plan-6 C23 0.020
MP2 plan-6 C29 0.020
MP2 plan-6 C25 0.020
MP2 plan-6 C28 0.020
MP2 plan-6 C27 0.020
MP2 plan-6 C26 0.020
MP2 plan-6 H29 0.020
MP2 plan-6 H28 0.020
MP2 plan-6 H27 0.020
MP2 plan-6 H26 0.020
MP2 plan-6 H25 0.020
# ------------------------------------------------------
|
