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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
MSL MSL '(2S)-2-AMINO-4-(METHYLSULFONIMIDOYL)' peptide 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSL
#
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
MSL N N NH2 0.000 0.000 0.000 0.000
MSL HN1 H H 0.000 0.617 0.517 0.615
MSL HN2 H H 0.000 0.287 -0.909 -0.344
MSL CA C CH1 0.000 -1.299 0.563 -0.390
MSL HA H H 0.000 -1.305 0.755 -1.472
MSL CB C CH2 0.000 -2.411 -0.429 -0.041
MSL HB2 H H 0.000 -3.382 0.025 -0.248
MSL HB3 H H 0.000 -2.349 -0.687 1.018
MSL CG C CH2 0.000 -2.248 -1.695 -0.886
MSL HG2 H H 0.000 -1.276 -2.148 -0.679
MSL HG3 H H 0.000 -2.308 -1.435 -1.945
MSL SD S ST 0.000 -3.565 -2.870 -0.474
MSL NE N N 0.000 -4.849 -2.255 -0.927
MSL HNE H H 0.000 -5.655 -2.753 -0.863
MSL CE C CH3 0.000 -3.283 -4.323 -1.522
MSL HE3 H H 0.000 -2.323 -4.756 -1.331
MSL HE2 H H 0.000 -4.022 -5.077 -1.344
MSL HE1 H H 0.000 -3.324 -4.065 -2.560
MSL OE O O 0.000 -3.724 -3.143 0.912
MSL C C C 0.000 -1.530 1.856 0.351
MSL OXT O OC -0.500 -2.362 2.684 -0.081
MSL O O OC -0.500 -0.889 2.100 1.397
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
MSL N n/a CA START
MSL HN1 N . .
MSL HN2 N . .
MSL CA N C .
MSL HA CA . .
MSL CB CA CG .
MSL HB2 CB . .
MSL HB3 CB . .
MSL CG CB SD .
MSL HG2 CG . .
MSL HG3 CG . .
MSL SD CG OE .
MSL NE SD HNE .
MSL HNE NE . .
MSL CE SD HE1 .
MSL HE3 CE . .
MSL HE2 CE . .
MSL HE1 CE . .
MSL OE SD . .
MSL C CA . END
MSL OXT C . .
MSL O C . .
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
MSL OXT C deloc 1.250 0.020
MSL O C deloc 1.250 0.020
MSL C CA single 1.500 0.020
MSL CA N single 1.450 0.020
MSL CB CA single 1.524 0.020
MSL HA CA single 1.099 0.020
MSL CG CB single 1.524 0.020
MSL HB2 CB single 1.092 0.020
MSL HB3 CB single 1.092 0.020
MSL SD CG single 1.662 0.020
MSL HG2 CG single 1.092 0.020
MSL HG3 CG single 1.092 0.020
MSL OE SD double 1.436 0.020
MSL NE SD double 1.520 0.020
MSL CE SD single 1.662 0.020
MSL HE1 CE single 1.059 0.020
MSL HE2 CE single 1.059 0.020
MSL HE3 CE single 1.059 0.020
MSL HN1 N single 1.010 0.020
MSL HN2 N single 1.010 0.020
MSL HNE NE single 0.954 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
MSL HN1 N HN2 120.000 3.000
MSL HN1 N CA 120.000 3.000
MSL HN2 N CA 120.000 3.000
MSL N CA HA 109.470 3.000
MSL N CA CB 109.470 3.000
MSL N CA C 109.470 3.000
MSL HA CA CB 108.340 3.000
MSL HA CA C 108.810 3.000
MSL CB CA C 109.470 3.000
MSL CA CB HB2 109.470 3.000
MSL CA CB HB3 109.470 3.000
MSL CA CB CG 111.000 3.000
MSL HB2 CB HB3 107.900 3.000
MSL HB2 CB CG 109.470 3.000
MSL HB3 CB CG 109.470 3.000
MSL CB CG HG2 109.470 3.000
MSL CB CG HG3 109.470 3.000
MSL CB CG SD 109.500 3.000
MSL HG2 CG HG3 107.900 3.000
MSL HG2 CG SD 109.500 3.000
MSL HG3 CG SD 109.500 3.000
MSL CG SD CE 109.500 3.000
MSL CG SD NE 109.500 3.000
MSL CG SD OE 109.500 3.000
MSL CE SD NE 109.500 3.000
MSL CE SD OE 109.500 3.000
MSL NE SD OE 109.500 3.000
MSL SD CE HE3 109.500 3.000
MSL SD CE HE2 109.500 3.000
MSL SD CE HE1 109.500 3.000
MSL HE3 CE HE2 109.470 3.000
MSL HE3 CE HE1 109.470 3.000
MSL HE2 CE HE1 109.470 3.000
MSL SD NE HNE 120.000 3.000
MSL CA C OXT 118.500 3.000
MSL CA C O 118.500 3.000
MSL OXT C O 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
MSL var_1 HN2 N CA C 175.000 20.000 1
MSL var_2 N CA CB CG -65.003 20.000 3
MSL var_3 CA CB CG SD -179.975 20.000 3
MSL var_4 CB CG SD OE -51.219 20.000 1
MSL var_5 CG SD CE HE1 -59.983 20.000 1
MSL var_6 CG SD NE HNE 175.000 20.000 1
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
MSL chir_01 CA C N CB negativ
MSL chir_02 SD CG OE NE 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
MSL plan-1 C 0.020
MSL plan-1 OXT 0.020
MSL plan-1 O 0.020
MSL plan-1 CA 0.020
MSL plan-2 N 0.020
MSL plan-2 CA 0.020
MSL plan-2 HN1 0.020
MSL plan-2 HN2 0.020
MSL plan-3 NE 0.020
MSL plan-3 SD 0.020
MSL plan-3 HNE 0.020
# ------------------------------------------------------
|
