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cif file for triala used in non-canonical AA parameterization
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,109 @@ | ||
| data_triala_capped_mmtf | ||
| # | ||
| # | ||
| loop_ | ||
| _atom_site.group_PDB | ||
| _atom_site.id | ||
| _atom_site.type_symbol | ||
| _atom_site.label_atom_id | ||
| _atom_site.label_alt_id | ||
| _atom_site.label_comp_id | ||
| _atom_site.label_asym_id | ||
| _atom_site.label_entity_id | ||
| _atom_site.label_seq_id | ||
| _atom_site.pdbx_PDB_ins_code | ||
| _atom_site.Cartn_x | ||
| _atom_site.Cartn_y | ||
| _atom_site.Cartn_z | ||
| _atom_site.occupancy | ||
| _atom_site.B_iso_or_equiv | ||
| _atom_site.pdbx_formal_charge | ||
| _atom_site.auth_seq_id | ||
| _atom_site.auth_comp_id | ||
| _atom_site.auth_asym_id | ||
| _atom_site.auth_atom_id | ||
| _atom_site.pdbx_PDB_model_num | ||
| HETATM 1 H H1 . ACE . 0 1 . 4.274 5.633 1.487 0.0 0.0 0 1 ACE . H1 1 | ||
| HETATM 2 C CH3 . ACE . 0 1 . 4.756 4.868 2.095 0.0 0.0 0 1 ACE . CH3 1 | ||
| HETATM 3 H H2 . ACE . 0 1 . 5.807 5.122 2.234 0.0 0.0 0 1 ACE . H2 1 | ||
| HETATM 4 H H3 . ACE . 0 1 . 4.679 3.903 1.594 0.0 0.0 0 1 ACE . H3 1 | ||
| HETATM 5 C C . ACE . 0 1 . 4.124 4.764 3.407 0.0 0.0 0 1 ACE . C 1 | ||
| HETATM 6 O O . ACE . 0 1 . 3.229 5.421 3.733 0.0 0.0 0 1 ACE . O 1 | ||
| ATOM 7 N N . ALA . 0 2 . 4.549 3.854 4.290 0.0 0.0 0 2 ALA . N 1 | ||
| ATOM 8 H H . ALA . 0 2 . 5.372 3.389 3.936 0.0 0.0 0 2 ALA . H 1 | ||
| ATOM 9 C CA . ALA . 0 2 . 4.012 3.425 5.575 0.0 0.0 0 2 ALA . CA 1 | ||
| ATOM 10 H HA . ALA . 0 2 . 2.985 3.780 5.665 0.0 0.0 0 2 ALA . HA 1 | ||
| ATOM 11 C CB . ALA . 0 2 . 4.012 1.908 5.672 0.0 0.0 0 2 ALA . CB 1 | ||
| ATOM 12 H HB1 . ALA . 0 2 . 5.034 1.538 5.593 0.0 0.0 0 2 ALA . HB1 1 | ||
| ATOM 13 H HB2 . ALA . 0 2 . 3.589 1.605 6.630 0.0 0.0 0 2 ALA . HB2 1 | ||
| ATOM 14 H HB3 . ALA . 0 2 . 3.412 1.492 4.863 0.0 0.0 0 2 ALA . HB3 1 | ||
| ATOM 15 C C . ALA . 0 2 . 4.806 4.030 6.726 0.0 0.0 0 2 ALA . C 1 | ||
| ATOM 16 O O . ALA . 0 2 . 5.846 4.654 6.513 0.0 0.0 0 2 ALA . O 1 | ||
| ATOM 17 N N . ALA . 0 3 . 4.307 3.841 7.943 0.0 0.0 0 3 ALA . N 1 | ||
| ATOM 18 H H . ALA . 0 3 . 3.422 3.368 8.057 0.0 0.0 0 3 ALA . H 1 | ||
| ATOM 19 C CA . ALA . 0 3 . 4.973 4.359 9.133 0.0 0.0 0 3 ALA . CA 1 | ||
| ATOM 20 H HA . ALA . 0 3 . 6.040 4.158 9.040 0.0 0.0 0 3 ALA . HA 1 | ||
| ATOM 21 C CB . ALA . 0 3 . 4.769 5.866 9.244 0.0 0.0 0 3 ALA . CB 1 | ||
| ATOM 22 H HB1 . ALA . 0 3 . 3.706 6.083 9.347 0.0 0.0 0 3 ALA . HB1 1 | ||
| ATOM 23 H HB2 . ALA . 0 3 . 5.302 6.242 10.117 0.0 0.0 0 3 ALA . HB2 1 | ||
| ATOM 24 H HB3 . ALA . 0 3 . 5.153 6.352 8.347 0.0 0.0 0 3 ALA . HB3 1 | ||
| ATOM 25 C C . ALA . 0 3 . 4.484 3.666 10.402 0.0 0.0 0 3 ALA . C 1 | ||
| ATOM 26 O O . ALA . 0 3 . 4.963 2.591 10.752 0.0 0.0 0 3 ALA . O 1 | ||
| ATOM 27 N N . ALA . 0 4 . 3.520 4.282 11.077 0.0 0.0 0 4 ALA . N 1 | ||
| ATOM 28 H H . ALA . 0 4 . 3.089 5.106 10.684 0.0 0.0 0 4 ALA . H 1 | ||
| ATOM 29 C CA . ALA . 0 4 . 3.100 3.849 12.408 0.0 0.0 0 4 ALA . CA 1 | ||
| ATOM 30 H HA . ALA . 0 4 . 2.428 4.599 12.826 0.0 0.0 0 4 ALA . HA 1 | ||
| ATOM 31 C CB . ALA . 0 4 . 2.364 2.515 12.346 0.0 0.0 0 4 ALA . CB 1 | ||
| ATOM 32 H HB1 . ALA . 0 4 . 3.027 1.752 11.939 0.0 0.0 0 4 ALA . HB1 1 | ||
| ATOM 33 H HB2 . ALA . 0 4 . 2.051 2.225 13.349 0.0 0.0 0 4 ALA . HB2 1 | ||
| ATOM 34 H HB3 . ALA . 0 4 . 1.487 2.613 11.706 0.0 0.0 0 4 ALA . HB3 1 | ||
| ATOM 35 C C . ALA . 0 4 . 4.306 3.756 13.335 0.0 0.0 0 4 ALA . C 1 | ||
| ATOM 36 O O . ALA . 0 4 . 5.466 3.586 12.810 0.0 0.0 0 4 ALA . O 1 | ||
| HETATM 37 N N . NME . 0 5 . 4.246 3.991 14.581 0.0 0.0 0 5 NME . N 1 | ||
| HETATM 38 H H . NME . 0 5 . 3.335 4.289 14.901 0.0 0.0 0 5 NME . H 1 | ||
| HETATM 39 C CH3 . NME . 0 5 . 5.329 3.877 15.570 0.0 0.0 0 5 NME . CH3 1 | ||
| HETATM 40 H HH31 . NME . 0 5 . 6.242 3.547 15.074 0.0 0.0 0 5 NME . HH31 1 | ||
| HETATM 41 H HH32 . NME . 0 5 . 5.500 4.847 16.036 0.0 0.0 0 5 NME . HH32 1 | ||
| HETATM 42 H HH33 . NME . 0 5 . 5.049 3.152 16.334 0.0 0.0 0 5 NME . HH33 1 | ||
| ## | ||
| loop_ | ||
| _chem_comp_bond.comp_id | ||
| _chem_comp_bond.atom_id_1 | ||
| _chem_comp_bond.atom_id_2 | ||
| _chem_comp_bond.value_order | ||
| ACE H1 CH3 SING | ||
| ACE CH3 H3 SING | ||
| ACE CH3 C SING | ||
| ACE CH3 H2 SING | ||
| ACE C O DOUB | ||
| ALA N H SING | ||
| ALA N CA SING | ||
| ALA CA CB SING | ||
| ALA CA C SING | ||
| ALA CA HA SING | ||
| ALA CB HB3 SING | ||
| ALA CB HB1 SING | ||
| ALA CB HB2 SING | ||
| ALA C O DOUB | ||
| NME N H SING | ||
| NME N CH3 SING | ||
| NME CH3 HH31 SING | ||
| NME CH3 HH32 SING | ||
| NME CH3 HH33 SING | ||
| ## | ||
| loop_ | ||
| _struct_conn.conn_type_id | ||
| _struct_conn.ptnr1_auth_asym_id | ||
| _struct_conn.ptnr1_auth_seq_id | ||
| _struct_conn.ptnr1_label_atom_id | ||
| _struct_conn.pdbx_ptnr1_PDB_ins_code | ||
| _struct_conn.ptnr2_auth_asym_id | ||
| _struct_conn.ptnr2_auth_seq_id | ||
| _struct_conn.ptnr2_label_atom_id | ||
| _struct_conn.pdbx_ptnr2_PDB_ins_code | ||
| _struct_conn.pdbx_value_order | ||
| covale . 1 C . . 2 N . SING | ||
| covale . 2 C . . 3 N . SING | ||
| covale . 3 C . . 4 N . SING | ||
| covale . 4 C . . 5 N . SING | ||
| ## |