NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
611097 |
5twi   |
30202 | cing | 3-converted-DOCR | STAR | entry | full | 8 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_5twi
# This DOCR archive file contains, for PDB entry <5twi>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process, minor modifications could
# have occurred to the NMR restraints information, or data could have been lost
# because of parsing or conversion errors. The PDB file remains the
# authoritative reference for the atomic coordinates and the originally deposited
# restraints files remain the primary reference for these data.
#
# This file is generated at the BioMagResBank (BMRB) in collaboration with the
# PDBe (formerly MSD) group at the European Bioinformatics Institute (EBI) and
# the CMBI/IMM group at the Radboud University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389?396.
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID rr_5twi
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 5twi"
_Entry.Version_type original
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details "Contains the remediated restraint lists and coordinates for PDB entry 5twi"
_Entry.PDB_coordinate_file_version 3.20
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 5twi "Master copy" rr_5twi
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_5twi
_Assembly.ID 1
_Assembly.Name 5twi
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 477.5397
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 "Cyclic tetrapeptide ALA ARG ALA UN1" 1 $Cyclic_tetrapeptide_ALA_ARG_ALA_UN1 A . no . . . . . . rr_5twi 1
stop_
save_
save_Cyclic_tetrapeptide_ALA_ARG_ALA_UN1
_Entity.Sf_category entity
_Entity.Sf_framecode Cyclic_tetrapeptide_ALA_ARG_ALA_UN1
_Entity.Entry_ID rr_5twi
_Entity.ID 1
_Entity.Name Cyclic_tetrapeptide_ALA_ARG_ALA_UN1
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage yes
_Entity.Nonpolymer_comp_ID ALA
_Entity.Number_of_monomers 5
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . ALA . rr_5twi 1
2 . ARG . rr_5twi 1
3 . ALA . rr_5twi 1
4 . UN1 . rr_5twi 1
5 . NH2 . rr_5twi 1
stop_
save_
save_chem_comp_UN1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_UN1
_Chem_comp.Entry_ID rr_5twi
_Chem_comp.ID UN1
_Chem_comp.Name "2-AMINOHEXANEDIOIC ACID"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code UN1
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C6 H11 N O4"
_Chem_comp.Formula_weight 161.1572
save_
save_chem_comp_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NH2
_Chem_comp.Entry_ID rr_5twi
_Chem_comp.ID NH2
_Chem_comp.Name "AMINO GROUP"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code NH2
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "H2 N"
_Chem_comp.Formula_weight 16.0225
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_5twi
_Conformer_stat_list.ID 1
_Conformer_stat_list.Conf_family_coord_set_ID 1
_Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures
_Conformer_stat_list.Conformer_submitted_total_num 5
save_
save_ensemble_of_conformers
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_of_conformers
_Conformer_family_coord_set.Entry_ID rr_5twi
_Conformer_family_coord_set.ID 1
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Software_ID
_Conformer_family_refinement.Software_label
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
1 . . . rr_5twi 1
stop_
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Method_ID
_Conformer_family_software.Method_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
. . . . rr_5twi 1
stop_
loop_
_Atom_site.Assembly_ID
_Atom_site.Model_ID
_Atom_site.Model_site_ID
_Atom_site.ID
_Atom_site.Assembly_atom_ID
_Atom_site.Label_entity_assembly_ID
_Atom_site.Label_entity_ID
_Atom_site.Label_comp_index_ID
_Atom_site.Label_comp_ID
_Atom_site.Label_atom_ID
_Atom_site.Type_symbol
_Atom_site.Cartn_x
_Atom_site.Cartn_y
_Atom_site.Cartn_z
_Atom_site.Cartn_x_esd
_Atom_site.Cartn_y_esd
_Atom_site.Cartn_z_esd
_Atom_site.Occupancy
_Atom_site.Occupancy_esd
_Atom_site.Uncertainty
_Atom_site.Ordered_flag
_Atom_site.Footnote_ID
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDBX_label_seq_ID
_Atom_site.PDBX_label_comp_ID
_Atom_site.PDBX_label_atom_ID
_Atom_site.PDBX_formal_charge
_Atom_site.PDBX_label_entity_ID
_Atom_site.PDB_record_ID
_Atom_site.PDB_model_num
_Atom_site.PDB_strand_ID
_Atom_site.PDB_ins_code
_Atom_site.PDB_residue_no
_Atom_site.PDB_residue_name
_Atom_site.PDB_atom_name
_Atom_site.Auth_entity_assembly_ID
_Atom_site.Auth_asym_ID
_Atom_site.Auth_chain_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Auth_alt_ID
_Atom_site.Auth_atom_name
_Atom_site.Details
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
. 1 . 1 . 1 1 1 ALA C C -24.988 -52.300 -37.129 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5twi 1
. 1 . 2 . 1 1 1 ALA CA C -25.071 -51.257 -38.252 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5twi 1
. 1 . 3 . 1 1 1 ALA CB C -24.452 -51.783 -39.543 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5twi 1
. 1 . 4 . 1 1 1 ALA HA H -26.114 -51.049 -38.447 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5twi 1
. 1 . 5 . 1 1 1 ALA HB1 H -24.796 -51.188 -40.375 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5twi 1
. 1 . 6 . 1 1 1 ALA HB2 H -24.747 -52.812 -39.691 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5twi 1
. 1 . 7 . 1 1 1 ALA HB3 H -23.376 -51.723 -39.477 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5twi 1
. 1 . 8 . 1 1 1 ALA N N -24.438 -49.996 -37.861 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5twi 1
. 1 . 9 . 1 1 1 ALA O O -25.834 -52.319 -36.228 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5twi 1
. 1 . 10 . 1 1 2 ARG C C -23.357 -53.600 -34.836 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . rr_5twi 1
. 1 . 11 . 1 1 2 ARG CA C -23.794 -54.204 -36.172 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . rr_5twi 1
. 1 . 12 . 1 1 2 ARG CB C -22.779 -55.266 -36.635 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . rr_5twi 1
. 1 . 13 . 1 1 2 ARG CD C -21.006 -53.787 -37.696 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . rr_5twi 1
. 1 . 14 . 1 1 2 ARG CG C -21.317 -54.820 -36.619 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . rr_5twi 1
. 1 . 15 . 1 1 2 ARG CZ C -20.651 -55.267 -39.653 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . rr_5twi 1
. 1 . 16 . 1 1 2 ARG H H -23.338 -53.108 -37.924 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . rr_5twi 1
. 1 . 17 . 1 1 2 ARG HA H -24.752 -54.683 -36.029 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . rr_5twi 1
. 1 . 18 . 1 1 2 ARG HB2 H -22.869 -56.129 -35.992 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . rr_5twi 1
. 1 . 19 . 1 1 2 ARG HB3 H -23.028 -55.561 -37.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . rr_5twi 1
. 1 . 20 . 1 1 2 ARG HD2 H -21.588 -52.899 -37.506 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . rr_5twi 1
. 1 . 21 . 1 1 2 ARG HD3 H -19.956 -53.541 -37.644 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . rr_5twi 1
. 1 . 22 . 1 1 2 ARG HE H -22.056 -53.850 -39.517 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . rr_5twi 1
. 1 . 23 . 1 1 2 ARG HG2 H -21.095 -54.389 -35.654 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . rr_5twi 1
. 1 . 24 . 1 1 2 ARG HG3 H -20.690 -55.686 -36.774 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . rr_5twi 1
. 1 . 25 . 1 1 2 ARG HH11 H -19.313 -55.560 -38.159 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . rr_5twi 1
. 1 . 26 . 1 1 2 ARG HH12 H -19.128 -56.597 -39.532 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . rr_5twi 1
. 1 . 27 . 1 1 2 ARG HH21 H -21.799 -55.218 -41.320 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . rr_5twi 1
. 1 . 28 . 1 1 2 ARG HH22 H -20.536 -56.402 -41.326 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . rr_5twi 1
. 1 . 29 . 1 1 2 ARG N N -23.974 -53.167 -37.186 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . rr_5twi 1
. 1 . 30 . 1 1 2 ARG NE N -21.311 -54.276 -39.043 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . rr_5twi 1
. 1 . 31 . 1 1 2 ARG NH1 N -19.612 -55.855 -39.065 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . rr_5twi 1
. 1 . 32 . 1 1 2 ARG NH2 N -21.026 -55.661 -40.866 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . rr_5twi 1
. 1 . 33 . 1 1 2 ARG O O -23.780 -54.060 -33.774 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . rr_5twi 1
. 1 . 34 . 1 1 3 ALA C C -23.044 -51.014 -33.049 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5twi 1
. 1 . 35 . 1 1 3 ALA CA C -22.001 -51.920 -33.688 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5twi 1
. 1 . 36 . 1 1 3 ALA CB C -20.726 -51.144 -33.988 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5twi 1
. 1 . 37 . 1 1 3 ALA H H -22.195 -52.257 -35.769 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5twi 1
. 1 . 38 . 1 1 3 ALA HA H -21.763 -52.696 -32.983 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5twi 1
. 1 . 39 . 1 1 3 ALA HB1 H -20.001 -51.804 -34.440 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5twi 1
. 1 . 40 . 1 1 3 ALA HB2 H -20.325 -50.742 -33.070 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5twi 1
. 1 . 41 . 1 1 3 ALA HB3 H -20.949 -50.335 -34.668 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5twi 1
. 1 . 42 . 1 1 3 ALA N N -22.501 -52.575 -34.895 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5twi 1
. 1 . 43 . 1 1 3 ALA O O -23.177 -50.989 -31.824 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5twi 1
. 1 . 44 . 1 1 4 UN1 C1 C -24.152 -47.988 -36.518 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5twi 1
. 1 . 45 . 1 1 4 UN1 C1' C -24.874 -49.292 -36.816 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5twi 1
. 1 . 46 . 1 1 4 UN1 C3 C -26.198 -50.136 -33.532 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5twi 1
. 1 . 47 . 1 1 4 UN1 C4 C -24.855 -49.431 -33.363 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5twi 1
. 1 . 48 . 1 1 4 UN1 C5 C -24.853 -48.064 -34.081 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5twi 1
. 1 . 49 . 1 1 4 UN1 C6 C -23.699 -47.859 -35.066 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5twi 1
. 1 . 50 . 1 1 4 UN1 H1C1 H -23.282 -47.923 -37.156 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5twi 1
. 1 . 51 . 1 1 4 UN1 H1C2 H -24.819 -47.170 -36.744 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5twi 1
. 1 . 52 . 1 1 4 UN1 H4 H -24.675 -49.277 -32.309 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5twi 1
. 1 . 53 . 1 1 4 UN1 H4N1 H -23.688 -50.382 -34.842 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5twi 1
. 1 . 54 . 1 1 4 UN1 H5C1 H -24.797 -47.285 -33.334 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5twi 1
. 1 . 55 . 1 1 4 UN1 H5C2 H -25.779 -47.956 -34.624 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5twi 1
. 1 . 56 . 1 1 4 UN1 H6C1 H -22.933 -48.593 -34.871 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5twi 1
. 1 . 57 . 1 1 4 UN1 H6C2 H -23.291 -46.870 -34.919 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5twi 1
. 1 . 58 . 1 1 4 UN1 N4 N -23.806 -50.298 -33.872 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5twi 1
. 1 . 59 . 1 1 4 UN1 O1' O -25.823 -49.651 -36.129 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5twi 1
. 1 . 60 . 1 1 4 UN1 O58 O -27.256 -49.506 -33.498 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5twi 1
. 1 . 61 . 1 1 5 NH2 HN1 H -25.268 -51.886 -33.790 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . rr_5twi 1
. 1 . 62 . 1 1 5 NH2 HN2 H -26.962 -51.918 -33.977 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . rr_5twi 1
. 1 . 63 . 1 1 5 NH2 N N -26.141 -51.449 -33.784 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . rr_5twi 1
. 2 . 64 . 1 1 1 ALA C C -25.015 -52.102 -37.128 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5twi 1
. 2 . 65 . 1 1 1 ALA CA C -25.101 -51.005 -38.196 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5twi 1
. 2 . 66 . 1 1 1 ALA CB C -24.467 -51.461 -39.505 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5twi 1
. 2 . 67 . 1 1 1 ALA HA H -26.144 -50.800 -38.389 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5twi 1
. 2 . 68 . 1 1 1 ALA HB1 H -24.732 -52.491 -39.695 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5twi 1
. 2 . 69 . 1 1 1 ALA HB2 H -23.393 -51.373 -39.436 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5twi 1
. 2 . 70 . 1 1 1 ALA HB3 H -24.827 -50.842 -40.314 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5twi 1
. 2 . 71 . 1 1 1 ALA N N -24.486 -49.756 -37.739 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5twi 1
. 2 . 72 . 1 1 1 ALA O O -25.905 -52.222 -36.278 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5twi 1
. 2 . 73 . 1 1 2 ARG C C -23.346 -53.434 -34.841 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . rr_5twi 1
. 2 . 74 . 1 1 2 ARG CA C -23.751 -53.981 -36.210 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . rr_5twi 1
. 2 . 75 . 1 1 2 ARG CB C -22.698 -54.976 -36.717 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . rr_5twi 1
. 2 . 76 . 1 1 2 ARG CD C -20.331 -55.396 -37.459 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . rr_5twi 1
. 2 . 77 . 1 1 2 ARG CG C -21.323 -54.363 -36.946 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . rr_5twi 1
. 2 . 78 . 1 1 2 ARG CZ C -17.954 -55.516 -38.130 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . rr_5twi 1
. 2 . 79 . 1 1 2 ARG H H -23.271 -52.757 -37.870 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . rr_5twi 1
. 2 . 80 . 1 1 2 ARG HA H -24.694 -54.498 -36.107 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . rr_5twi 1
. 2 . 81 . 1 1 2 ARG HB2 H -22.595 -55.771 -35.993 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . rr_5twi 1
. 2 . 82 . 1 1 2 ARG HB3 H -23.040 -55.397 -37.651 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . rr_5twi 1
. 2 . 83 . 1 1 2 ARG HD2 H -20.250 -56.190 -36.731 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . rr_5twi 1
. 2 . 84 . 1 1 2 ARG HD3 H -20.700 -55.799 -38.391 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . rr_5twi 1
. 2 . 85 . 1 1 2 ARG HE H -18.886 -53.868 -37.488 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . rr_5twi 1
. 2 . 86 . 1 1 2 ARG HG2 H -21.409 -53.570 -37.674 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . rr_5twi 1
. 2 . 87 . 1 1 2 ARG HG3 H -20.959 -53.960 -36.013 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . rr_5twi 1
. 2 . 88 . 1 1 2 ARG HH11 H -18.945 -57.278 -38.279 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . rr_5twi 1
. 2 . 89 . 1 1 2 ARG HH12 H -17.277 -57.325 -38.741 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . rr_5twi 1
. 2 . 90 . 1 1 2 ARG HH21 H -16.690 -53.936 -38.099 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . rr_5twi 1
. 2 . 91 . 1 1 2 ARG HH22 H -15.997 -55.428 -38.639 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . rr_5twi 1
. 2 . 92 . 1 1 2 ARG N N -23.945 -52.900 -37.174 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . rr_5twi 1
. 2 . 93 . 1 1 2 ARG NE N -19.003 -54.822 -37.682 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . rr_5twi 1
. 2 . 94 . 1 1 2 ARG NH1 N -18.069 -56.813 -38.406 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . rr_5twi 1
. 2 . 95 . 1 1 2 ARG NH2 N -16.784 -54.910 -38.304 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . rr_5twi 1
. 2 . 96 . 1 1 2 ARG O O -23.807 -53.926 -33.810 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . rr_5twi 1
. 2 . 97 . 1 1 3 ALA C C -23.073 -50.962 -32.931 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5twi 1
. 2 . 98 . 1 1 3 ALA CA C -22.003 -51.817 -33.596 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5twi 1
. 2 . 99 . 1 1 3 ALA CB C -20.740 -51.004 -33.839 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5twi 1
. 2 . 100 . 1 1 3 ALA H H -22.140 -52.076 -35.693 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5twi 1
. 2 . 101 . 1 1 3 ALA HA H -21.762 -52.621 -32.925 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5twi 1
. 2 . 102 . 1 1 3 ALA HB1 H -19.988 -51.633 -34.292 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5twi 1
. 2 . 103 . 1 1 3 ALA HB2 H -20.370 -50.622 -32.899 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5twi 1
. 2 . 104 . 1 1 3 ALA HB3 H -20.964 -50.179 -34.500 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5twi 1
. 2 . 105 . 1 1 3 ALA N N -22.476 -52.421 -34.839 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5twi 1
. 2 . 106 . 1 1 3 ALA O O -23.220 -50.992 -31.708 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5twi 1
. 2 . 107 . 1 1 4 UN1 C1 C -24.222 -47.819 -36.290 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5twi 1
. 2 . 108 . 1 1 4 UN1 C1' C -24.923 -49.120 -36.653 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5twi 1
. 2 . 109 . 1 1 4 UN1 C3 C -26.243 -50.139 -33.415 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5twi 1
. 2 . 110 . 1 1 4 UN1 C4 C -24.917 -49.410 -33.202 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5twi 1
. 2 . 111 . 1 1 4 UN1 C5 C -24.939 -48.015 -33.864 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5twi 1
. 2 . 112 . 1 1 4 UN1 C6 C -23.782 -47.748 -34.830 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5twi 1
. 2 . 113 . 1 1 4 UN1 H1C1 H -23.349 -47.713 -36.917 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5twi 1
. 2 . 114 . 1 1 4 UN1 H1C2 H -24.900 -47.003 -36.485 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5twi 1
. 2 . 115 . 1 1 4 UN1 H4 H -24.753 -49.295 -32.140 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5twi 1
. 2 . 116 . 1 1 4 UN1 H4N1 H -23.713 -50.271 -34.704 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5twi 1
. 2 . 117 . 1 1 4 UN1 H5C1 H -24.905 -47.266 -33.086 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5twi 1
. 2 . 118 . 1 1 4 UN1 H5C2 H -25.863 -47.905 -34.410 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5twi 1
. 2 . 119 . 1 1 4 UN1 H6C1 H -23.004 -48.478 -34.662 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5twi 1
. 2 . 120 . 1 1 4 UN1 H6C2 H -23.391 -46.760 -34.636 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5twi 1
. 2 . 121 . 1 1 4 UN1 N4 N -23.842 -50.230 -33.732 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5twi 1
. 2 . 122 . 1 1 4 UN1 O1' O -25.859 -49.534 -35.979 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5twi 1
. 2 . 123 . 1 1 4 UN1 O58 O -27.317 -49.546 -33.313 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5twi 1
. 2 . 124 . 1 1 5 NH2 HN1 H -25.268 -51.835 -33.831 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . rr_5twi 1
. 2 . 125 . 1 1 5 NH2 HN2 H -26.964 -51.903 -33.987 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . rr_5twi 1
. 2 . 126 . 1 1 5 NH2 N N -26.153 -51.426 -33.774 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . rr_5twi 1
. 3 . 127 . 1 1 1 ALA C C -25.172 -51.754 -37.413 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5twi 1
. 3 . 128 . 1 1 1 ALA CA C -25.214 -50.480 -38.266 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5twi 1
. 3 . 129 . 1 1 1 ALA CB C -24.632 -50.730 -39.653 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5twi 1
. 3 . 130 . 1 1 1 ALA HA H -26.247 -50.188 -38.390 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5twi 1
. 3 . 131 . 1 1 1 ALA HB1 H -23.554 -50.708 -39.601 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5twi 1
. 3 . 132 . 1 1 1 ALA HB2 H -24.975 -49.962 -40.331 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5twi 1
. 3 . 133 . 1 1 1 ALA HB3 H -24.956 -51.696 -40.011 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5twi 1
. 3 . 134 . 1 1 1 ALA N N -24.518 -49.369 -37.613 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5twi 1
. 3 . 135 . 1 1 1 ALA O O -26.067 -51.990 -36.593 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5twi 1
. 3 . 136 . 1 1 2 ARG C C -23.548 -53.533 -35.418 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . rr_5twi 1
. 3 . 137 . 1 1 2 ARG CA C -23.981 -53.813 -36.857 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . rr_5twi 1
. 3 . 138 . 1 1 2 ARG CB C -22.962 -54.728 -37.545 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . rr_5twi 1
. 3 . 139 . 1 1 2 ARG CD C -21.765 -56.939 -37.583 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . rr_5twi 1
. 3 . 140 . 1 1 2 ARG CG C -22.782 -56.072 -36.856 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . rr_5twi 1
. 3 . 141 . 1 1 2 ARG CZ C -20.743 -59.180 -37.369 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . rr_5twi 1
. 3 . 142 . 1 1 2 ARG H H -23.454 -52.329 -38.270 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . rr_5twi 1
. 3 . 143 . 1 1 2 ARG HA H -24.941 -54.308 -36.840 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . rr_5twi 1
. 3 . 144 . 1 1 2 ARG HB2 H -23.287 -54.908 -38.559 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . rr_5twi 1
. 3 . 145 . 1 1 2 ARG HB3 H -22.005 -54.228 -37.567 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . rr_5twi 1
. 3 . 146 . 1 1 2 ARG HD2 H -22.107 -57.101 -38.594 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . rr_5twi 1
. 3 . 147 . 1 1 2 ARG HD3 H -20.818 -56.418 -37.603 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . rr_5twi 1
. 3 . 148 . 1 1 2 ARG HE H -22.106 -58.415 -36.123 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . rr_5twi 1
. 3 . 149 . 1 1 2 ARG HG2 H -22.440 -55.905 -35.846 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . rr_5twi 1
. 3 . 150 . 1 1 2 ARG HG3 H -23.732 -56.586 -36.837 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . rr_5twi 1
. 3 . 151 . 1 1 2 ARG HH11 H -20.079 -58.118 -38.963 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . rr_5twi 1
. 3 . 152 . 1 1 2 ARG HH12 H -19.385 -59.693 -38.782 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . rr_5twi 1
. 3 . 153 . 1 1 2 ARG HH21 H -21.188 -60.489 -35.890 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . rr_5twi 1
. 3 . 154 . 1 1 2 ARG HH22 H -20.014 -61.040 -37.038 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . rr_5twi 1
. 3 . 155 . 1 1 2 ARG N N -24.134 -52.570 -37.608 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . rr_5twi 1
. 3 . 156 . 1 1 2 ARG NE N -21.579 -58.236 -36.931 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . rr_5twi 1
. 3 . 157 . 1 1 2 ARG NH1 N -20.009 -58.980 -38.462 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . rr_5twi 1
. 3 . 158 . 1 1 2 ARG NH2 N -20.639 -60.331 -36.712 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . rr_5twi 1
. 3 . 159 . 1 1 2 ARG O O -24.063 -54.143 -34.479 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . rr_5twi 1
. 3 . 160 . 1 1 3 ALA C C -23.098 -51.484 -33.110 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5twi 1
. 3 . 161 . 1 1 3 ALA CA C -22.081 -52.265 -33.932 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5twi 1
. 3 . 162 . 1 1 3 ALA CB C -20.775 -51.491 -34.048 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5twi 1
. 3 . 163 . 1 1 3 ALA H H -22.217 -52.171 -36.044 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5twi 1
. 3 . 164 . 1 1 3 ALA HA H -21.880 -53.186 -33.416 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5twi 1
. 3 . 165 . 1 1 3 ALA HB1 H -20.385 -51.293 -33.060 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5twi 1
. 3 . 166 . 1 1 3 ALA HB2 H -20.955 -50.555 -34.557 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5twi 1
. 3 . 167 . 1 1 3 ALA HB3 H -20.060 -52.074 -34.608 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5twi 1
. 3 . 168 . 1 1 3 ALA N N -22.592 -52.616 -35.254 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5twi 1
. 3 . 169 . 1 1 3 ALA O O -23.236 -51.719 -31.909 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5twi 1
. 3 . 170 . 1 1 4 UN1 C1 C -24.114 -47.742 -35.850 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5twi 1
. 3 . 171 . 1 1 4 UN1 C1' C -24.896 -48.916 -36.418 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5twi 1
. 3 . 172 . 1 1 4 UN1 C3 C -26.222 -50.424 -33.385 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5twi 1
. 3 . 173 . 1 1 4 UN1 C4 C -24.856 -49.814 -33.073 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5twi 1
. 3 . 174 . 1 1 4 UN1 C5 C -24.806 -48.326 -33.480 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5twi 1
. 3 . 175 . 1 1 4 UN1 C6 C -23.650 -47.955 -34.411 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5twi 1
. 3 . 176 . 1 1 4 UN1 H1C1 H -23.245 -47.575 -36.470 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5twi 1
. 3 . 177 . 1 1 4 UN1 H1C2 H -24.746 -46.867 -35.882 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5twi 1
. 3 . 178 . 1 1 4 UN1 H4 H -24.676 -49.896 -32.010 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5twi 1
. 3 . 179 . 1 1 4 UN1 H4N1 H -23.714 -50.460 -34.724 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5twi 1
. 3 . 180 . 1 1 4 UN1 H5C1 H -24.719 -47.729 -32.584 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5twi 1
. 3 . 181 . 1 1 4 UN1 H5C2 H -25.731 -48.071 -33.975 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5twi 1
. 3 . 182 . 1 1 4 UN1 H6C1 H -22.914 -48.744 -34.394 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5twi 1
. 3 . 183 . 1 1 4 UN1 H6C2 H -23.200 -47.040 -34.056 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5twi 1
. 3 . 184 . 1 1 4 UN1 N4 N -23.832 -50.583 -33.758 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5twi 1
. 3 . 185 . 1 1 4 UN1 O1' O -25.840 -49.394 -35.801 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5twi 1
. 3 . 186 . 1 1 4 UN1 O58 O -27.261 -49.807 -33.150 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5twi 1
. 3 . 187 . 1 1 5 NH2 HN1 H -25.345 -52.062 -34.126 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . rr_5twi 1
. 3 . 188 . 1 1 5 NH2 HN2 H -27.045 -52.017 -34.249 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . rr_5twi 1
. 3 . 189 . 1 1 5 NH2 N N -26.207 -51.627 -33.974 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . rr_5twi 1
. 4 . 190 . 1 1 1 ALA C C -25.087 -51.967 -37.240 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5twi 1
. 4 . 191 . 1 1 1 ALA CA C -25.336 -50.778 -38.173 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5twi 1
. 4 . 192 . 1 1 1 ALA CB C -24.778 -51.051 -39.566 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5twi 1
. 4 . 193 . 1 1 1 ALA HA H -26.402 -50.638 -38.267 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5twi 1
. 4 . 194 . 1 1 1 ALA HB1 H -23.711 -50.880 -39.567 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5twi 1
. 4 . 195 . 1 1 1 ALA HB2 H -25.249 -50.388 -40.277 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5twi 1
. 4 . 196 . 1 1 1 ALA HB3 H -24.978 -52.076 -39.841 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5twi 1
. 4 . 197 . 1 1 1 ALA N N -24.776 -49.538 -37.632 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5twi 1
. 4 . 198 . 1 1 1 ALA O O -25.937 -52.301 -36.407 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5twi 1
. 4 . 199 . 1 1 2 ARG C C -23.176 -53.328 -35.148 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . rr_5twi 1
. 4 . 200 . 1 1 2 ARG CA C -23.567 -53.754 -36.562 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . rr_5twi 1
. 4 . 201 . 1 1 2 ARG CB C -22.418 -54.525 -37.216 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . rr_5twi 1
. 4 . 202 . 1 1 2 ARG CD C -21.560 -55.577 -39.336 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . rr_5twi 1
. 4 . 203 . 1 1 2 ARG CG C -22.793 -55.155 -38.549 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . rr_5twi 1
. 4 . 204 . 1 1 2 ARG CZ C -21.191 -53.488 -40.618 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . rr_5twi 1
. 4 . 205 . 1 1 2 ARG H H -23.293 -52.289 -38.065 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . rr_5twi 1
. 4 . 206 . 1 1 2 ARG HA H -24.430 -54.400 -36.503 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . rr_5twi 1
. 4 . 207 . 1 1 2 ARG HB2 H -21.593 -53.847 -37.380 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . rr_5twi 1
. 4 . 208 . 1 1 2 ARG HB3 H -22.100 -55.310 -36.547 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . rr_5twi 1
. 4 . 209 . 1 1 2 ARG HD2 H -20.950 -56.211 -38.710 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . rr_5twi 1
. 4 . 210 . 1 1 2 ARG HD3 H -21.876 -56.130 -40.209 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . rr_5twi 1
. 4 . 211 . 1 1 2 ARG HE H -19.864 -54.336 -39.383 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . rr_5twi 1
. 4 . 212 . 1 1 2 ARG HG2 H -23.406 -56.025 -38.366 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . rr_5twi 1
. 4 . 213 . 1 1 2 ARG HG3 H -23.352 -54.435 -39.129 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . rr_5twi 1
. 4 . 214 . 1 1 2 ARG HH11 H -22.984 -54.362 -40.978 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . rr_5twi 1
. 4 . 215 . 1 1 2 ARG HH12 H -22.703 -52.876 -41.818 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . rr_5twi 1
. 4 . 216 . 1 1 2 ARG HH21 H -19.501 -52.380 -40.502 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . rr_5twi 1
. 4 . 217 . 1 1 2 ARG HH22 H -20.727 -51.755 -41.554 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . rr_5twi 1
. 4 . 218 . 1 1 2 ARG N N -23.926 -52.602 -37.385 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . rr_5twi 1
. 4 . 219 . 1 1 2 ARG NE N -20.762 -54.425 -39.764 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . rr_5twi 1
. 4 . 220 . 1 1 2 ARG NH1 N -22.391 -53.585 -41.185 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . rr_5twi 1
. 4 . 221 . 1 1 2 ARG NH2 N -20.408 -52.456 -40.915 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . rr_5twi 1
. 4 . 222 . 1 1 2 ARG O O -23.595 -53.948 -34.169 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . rr_5twi 1
. 4 . 223 . 1 1 3 ALA C C -23.017 -51.066 -32.989 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5twi 1
. 4 . 224 . 1 1 3 ALA CA C -21.911 -51.776 -33.755 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5twi 1
. 4 . 225 . 1 1 3 ALA CB C -20.704 -50.865 -33.925 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5twi 1
. 4 . 226 . 1 1 3 ALA H H -22.061 -51.827 -35.867 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5twi 1
. 4 . 227 . 1 1 3 ALA HA H -21.608 -52.630 -33.178 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5twi 1
. 4 . 228 . 1 1 3 ALA HB1 H -19.876 -51.434 -34.322 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5twi 1
. 4 . 229 . 1 1 3 ALA HB2 H -20.428 -50.450 -32.966 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5twi 1
. 4 . 230 . 1 1 3 ALA HB3 H -20.949 -50.064 -34.606 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5twi 1
. 4 . 231 . 1 1 3 ALA N N -22.366 -52.275 -35.050 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5twi 1
. 4 . 232 . 1 1 3 ALA O O -23.125 -51.221 -31.771 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5twi 1
. 4 . 233 . 1 1 4 UN1 C1 C -24.553 -47.730 -36.023 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5twi 1
. 4 . 234 . 1 1 4 UN1 C1' C -25.187 -49.038 -36.468 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5twi 1
. 4 . 235 . 1 1 4 UN1 C3 C -26.249 -50.421 -33.315 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5twi 1
. 4 . 236 . 1 1 4 UN1 C4 C -24.966 -49.629 -33.064 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5twi 1
. 4 . 237 . 1 1 4 UN1 C5 C -25.094 -48.180 -33.581 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5twi 1
. 4 . 238 . 1 1 4 UN1 C6 C -24.021 -47.760 -34.592 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5twi 1
. 4 . 239 . 1 1 4 UN1 H1C1 H -23.733 -47.502 -36.688 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5twi 1
. 4 . 240 . 1 1 4 UN1 H1C2 H -25.297 -46.951 -36.097 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5twi 1
. 4 . 241 . 1 1 4 UN1 H4 H -24.776 -49.608 -32.000 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5twi 1
. 4 . 242 . 1 1 4 UN1 H4N1 H -23.757 -50.257 -34.672 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5twi 1
. 4 . 243 . 1 1 4 UN1 H5C1 H -25.037 -47.509 -32.736 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5twi 1
. 4 . 244 . 1 1 4 UN1 H5C2 H -26.058 -48.063 -34.050 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5twi 1
. 4 . 245 . 1 1 4 UN1 H6C1 H -23.194 -48.452 -34.539 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5twi 1
. 4 . 246 . 1 1 4 UN1 H6C2 H -23.674 -46.770 -34.334 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5twi 1
. 4 . 247 . 1 1 4 UN1 N4 N -23.858 -50.318 -33.698 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5twi 1
. 4 . 248 . 1 1 4 UN1 O1' O -26.050 -49.578 -35.788 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5twi 1
. 4 . 249 . 1 1 4 UN1 O58 O -27.354 -49.926 -33.094 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5twi 1
. 4 . 250 . 1 1 5 NH2 HN1 H -25.186 -51.976 -33.983 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . rr_5twi 1
. 4 . 251 . 1 1 5 NH2 HN2 H -26.879 -52.150 -34.075 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . rr_5twi 1
. 4 . 252 . 1 1 5 NH2 N N -26.092 -51.644 -33.838 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . rr_5twi 1
. 5 . 253 . 1 1 1 ALA C C -24.711 -52.231 -37.337 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5twi 1
. 5 . 254 . 1 1 1 ALA CA C -24.828 -51.084 -38.346 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5twi 1
. 5 . 255 . 1 1 1 ALA CB C -24.060 -51.400 -39.624 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5twi 1
. 5 . 256 . 1 1 1 ALA HA H -25.869 -50.966 -38.608 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5twi 1
. 5 . 257 . 1 1 1 ALA HB1 H -23.003 -51.248 -39.457 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5twi 1
. 5 . 258 . 1 1 1 ALA HB2 H -24.396 -50.748 -40.417 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5twi 1
. 5 . 259 . 1 1 1 ALA HB3 H -24.235 -52.428 -39.905 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5twi 1
. 5 . 260 . 1 1 1 ALA N N -24.372 -49.813 -37.778 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5twi 1
. 5 . 261 . 1 1 1 ALA O O -25.668 -52.530 -36.611 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5twi 1
. 5 . 262 . 1 1 2 ARG C C -23.092 -53.477 -34.947 . . . 1.0 . . . . . . . . . . . . A . 2 ARG C . . . . . . . . . rr_5twi 1
. 5 . 263 . 1 1 2 ARG CA C -23.303 -53.980 -36.373 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CA . . . . . . . . . rr_5twi 1
. 5 . 264 . 1 1 2 ARG CB C -22.091 -54.809 -36.819 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CB . . . . . . . . . rr_5twi 1
. 5 . 265 . 1 1 2 ARG CD C -22.549 -54.758 -39.306 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CD . . . . . . . . . rr_5twi 1
. 5 . 266 . 1 1 2 ARG CG C -22.327 -55.634 -38.080 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CG . . . . . . . . . rr_5twi 1
. 5 . 267 . 1 1 2 ARG CZ C -23.812 -56.318 -40.757 . . . 1.0 . . . . . . . . . . . . A . 2 ARG CZ . . . . . . . . . rr_5twi 1
. 5 . 268 . 1 1 2 ARG H H -22.818 -52.584 -37.889 . . . 1.0 . . . . . . . . . . . . A . 2 ARG H . . . . . . . . . rr_5twi 1
. 5 . 269 . 1 1 2 ARG HA H -24.180 -54.610 -36.388 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HA . . . . . . . . . rr_5twi 1
. 5 . 270 . 1 1 2 ARG HB2 H -21.264 -54.140 -37.005 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB2 . . . . . . . . . rr_5twi 1
. 5 . 271 . 1 1 2 ARG HB3 H -21.821 -55.484 -36.021 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HB3 . . . . . . . . . rr_5twi 1
. 5 . 272 . 1 1 2 ARG HD2 H -23.424 -54.149 -39.144 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD2 . . . . . . . . . rr_5twi 1
. 5 . 273 . 1 1 2 ARG HD3 H -21.687 -54.120 -39.437 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HD3 . . . . . . . . . rr_5twi 1
. 5 . 274 . 1 1 2 ARG HE H -22.035 -55.514 -41.198 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HE . . . . . . . . . rr_5twi 1
. 5 . 275 . 1 1 2 ARG HG2 H -21.464 -56.259 -38.252 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG2 . . . . . . . . . rr_5twi 1
. 5 . 276 . 1 1 2 ARG HG3 H -23.197 -56.256 -37.930 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HG3 . . . . . . . . . rr_5twi 1
. 5 . 277 . 1 1 2 ARG HH11 H -24.779 -55.837 -39.041 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH11 . . . . . . . . . rr_5twi 1
. 5 . 278 . 1 1 2 ARG HH12 H -25.608 -56.955 -40.069 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH12 . . . . . . . . . rr_5twi 1
. 5 . 279 . 1 1 2 ARG HH21 H -23.139 -56.981 -42.547 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH21 . . . . . . . . . rr_5twi 1
. 5 . 280 . 1 1 2 ARG HH22 H -24.680 -57.603 -42.059 . . . 1.0 . . . . . . . . . . . . A . 2 ARG HH22 . . . . . . . . . rr_5twi 1
. 5 . 281 . 1 1 2 ARG N N -23.541 -52.869 -37.292 . . . 1.0 . . . . . . . . . . . . A . 2 ARG N . . . . . . . . . rr_5twi 1
. 5 . 282 . 1 1 2 ARG NE N -22.744 -55.548 -40.522 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NE . . . . . . . . . rr_5twi 1
. 5 . 283 . 1 1 2 ARG NH1 N -24.815 -56.374 -39.883 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH1 . . . . . . . . . rr_5twi 1
. 5 . 284 . 1 1 2 ARG NH2 N -23.883 -57.026 -41.880 . . . 1.0 . . . . . . . . . . . . A . 2 ARG NH2 . . . . . . . . . rr_5twi 1
. 5 . 285 . 1 1 2 ARG O O -23.627 -54.048 -33.995 . . . 1.0 . . . . . . . . . . . . A . 2 ARG O . . . . . . . . . rr_5twi 1
. 5 . 286 . 1 1 3 ALA C C -23.226 -51.132 -32.897 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5twi 1
. 5 . 287 . 1 1 3 ALA CA C -22.015 -51.836 -33.494 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5twi 1
. 5 . 288 . 1 1 3 ALA CB C -20.826 -50.888 -33.570 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5twi 1
. 5 . 289 . 1 1 3 ALA H H -21.902 -52.002 -35.603 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5twi 1
. 5 . 290 . 1 1 3 ALA HA H -21.755 -52.650 -32.843 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5twi 1
. 5 . 291 . 1 1 3 ALA HB1 H -19.972 -51.414 -33.971 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5twi 1
. 5 . 292 . 1 1 3 ALA HB2 H -20.591 -50.524 -32.580 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5twi 1
. 5 . 293 . 1 1 3 ALA HB3 H -21.070 -50.055 -34.212 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5twi 1
. 5 . 294 . 1 1 3 ALA N N -22.303 -52.409 -34.806 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5twi 1
. 5 . 295 . 1 1 3 ALA O O -23.477 -51.239 -31.695 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5twi 1
. 5 . 296 . 1 1 4 UN1 C1 C -24.408 -47.950 -36.212 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5twi 1
. 5 . 297 . 1 1 4 UN1 C1' C -24.947 -49.288 -36.697 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5twi 1
. 5 . 298 . 1 1 4 UN1 C3 C -26.413 -50.615 -33.650 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5twi 1
. 5 . 299 . 1 1 4 UN1 C4 C -25.196 -49.769 -33.275 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5twi 1
. 5 . 300 . 1 1 4 UN1 C5 C -25.303 -48.349 -33.870 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5twi 1
. 5 . 301 . 1 1 4 UN1 C6 C -24.101 -47.918 -34.717 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5twi 1
. 5 . 302 . 1 1 4 UN1 H1C1 H -23.499 -47.730 -36.753 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5twi 1
. 5 . 303 . 1 1 4 UN1 H1C2 H -25.142 -47.190 -36.429 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5twi 1
. 5 . 304 . 1 1 4 UN1 H4 H -25.143 -49.698 -32.198 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5twi 1
. 5 . 305 . 1 1 4 UN1 H4N1 H -23.778 -50.422 -34.692 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5twi 1
. 5 . 306 . 1 1 4 UN1 H5C1 H -25.409 -47.644 -33.058 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5twi 1
. 5 . 307 . 1 1 4 UN1 H5C2 H -26.185 -48.297 -34.490 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5twi 1
. 5 . 308 . 1 1 4 UN1 H6C1 H -23.271 -48.578 -34.514 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5twi 1
. 5 . 309 . 1 1 4 UN1 H6C2 H -23.830 -46.910 -34.443 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5twi 1
. 5 . 310 . 1 1 4 UN1 N4 N -23.996 -50.444 -33.736 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5twi 1
. 5 . 311 . 1 1 4 UN1 O1' O -25.883 -49.829 -36.121 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5twi 1
. 5 . 312 . 1 1 4 UN1 O58 O -27.551 -50.145 -33.606 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5twi 1
. 5 . 313 . 1 1 5 NH2 HN1 H -25.229 -52.167 -34.081 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN1 . . . . . . . . . rr_5twi 1
. 5 . 314 . 1 1 5 NH2 HN2 H -26.889 -52.402 -34.387 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 HN2 . . . . . . . . . rr_5twi 1
. 5 . 315 . 1 1 5 NH2 N N -26.155 -51.858 -34.077 . . . 1.0 . . . . . . . . . . . . A . 5 NH2 N . . . . . . . . . rr_5twi 1
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_framecode global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID rr_5twi
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 5twi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_5twi 1
1 5twi.mr . . XPLOR/CNS 2 distance NOE simple 23 rr_5twi 1
1 5twi.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 4 rr_5twi 1
1 5twi.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_5twi 1
stop_
save_
save_constraint_statistics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Sf_framecode constraint_statistics
_Constraint_stat_list.Entry_ID rr_5twi
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 "From CCPN project: '5twi'" . . . . distance "general distance" . 8 rr_5twi 1
2 "From CCPN project: '5twi'" . . . . distance "hydrogen bond" . 0 rr_5twi 1
stop_
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 5twi.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_5twi 1
1 5twi.mr . . XPLOR/CNS 2 distance NOE simple 23 rr_5twi 1
1 5twi.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 4 rr_5twi 1
1 5twi.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_5twi 1
stop_
save_
save_CNS/XPLOR_distance_constraints_2
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_2
_Gen_dist_constraint_list.Entry_ID rr_5twi
_Gen_dist_constraint_list.ID 1
_Gen_dist_constraint_list.Constraint_type NOE
_Gen_dist_constraint_list.Details "Generated by Wattos"
_Gen_dist_constraint_list.Constraint_file_ID 1
_Gen_dist_constraint_list.Block_ID 2
loop_
_Gen_dist_constraint_software.Software_ID
_Gen_dist_constraint_software.Software_label
_Gen_dist_constraint_software.Method_ID
_Gen_dist_constraint_software.Method_label
_Gen_dist_constraint_software.Entry_ID
_Gen_dist_constraint_software.Gen_dist_constraint_list_ID
. . . . rr_5twi 1
stop_
loop_
_Gen_dist_constraint.ID
_Gen_dist_constraint.Member_ID
_Gen_dist_constraint.Member_logic_code
_Gen_dist_constraint.Assembly_atom_ID_1
_Gen_dist_constraint.Entity_assembly_ID_1
_Gen_dist_constraint.Entity_ID_1
_Gen_dist_constraint.Comp_index_ID_1
_Gen_dist_constraint.Seq_ID_1
_Gen_dist_constraint.Comp_ID_1
_Gen_dist_constraint.Atom_ID_1
_Gen_dist_constraint.Atom_type_1
_Gen_dist_constraint.Atom_isotope_number_1
_Gen_dist_constraint.Resonance_ID_1
_Gen_dist_constraint.Assembly_atom_ID_2
_Gen_dist_constraint.Entity_assembly_ID_2
_Gen_dist_constraint.Entity_ID_2
_Gen_dist_constraint.Comp_index_ID_2
_Gen_dist_constraint.Seq_ID_2
_Gen_dist_constraint.Comp_ID_2
_Gen_dist_constraint.Atom_ID_2
_Gen_dist_constraint.Atom_type_2
_Gen_dist_constraint.Atom_isotope_number_2
_Gen_dist_constraint.Resonance_ID_2
_Gen_dist_constraint.Intensity_val
_Gen_dist_constraint.Intensity_lower_val_err
_Gen_dist_constraint.Intensity_upper_val_err
_Gen_dist_constraint.Distance_val
_Gen_dist_constraint.Distance_lower_bound_val
_Gen_dist_constraint.Distance_upper_bound_val
_Gen_dist_constraint.Contribution_fractional_val
_Gen_dist_constraint.Spectral_peak_ID
_Gen_dist_constraint.Spectral_peak_list_ID
_Gen_dist_constraint.PDB_record_ID_1
_Gen_dist_constraint.PDB_model_num_1
_Gen_dist_constraint.PDB_strand_ID_1
_Gen_dist_constraint.PDB_ins_code_1
_Gen_dist_constraint.PDB_residue_no_1
_Gen_dist_constraint.PDB_residue_name_1
_Gen_dist_constraint.PDB_atom_name_1
_Gen_dist_constraint.PDB_record_ID_2
_Gen_dist_constraint.PDB_model_num_2
_Gen_dist_constraint.PDB_strand_ID_2
_Gen_dist_constraint.PDB_ins_code_2
_Gen_dist_constraint.PDB_residue_no_2
_Gen_dist_constraint.PDB_residue_name_2
_Gen_dist_constraint.PDB_atom_name_2
_Gen_dist_constraint.Auth_entity_assembly_ID_1
_Gen_dist_constraint.Auth_asym_ID_1
_Gen_dist_constraint.Auth_chain_ID_1
_Gen_dist_constraint.Auth_seq_ID_1
_Gen_dist_constraint.Auth_comp_ID_1
_Gen_dist_constraint.Auth_atom_ID_1
_Gen_dist_constraint.Auth_alt_ID_1
_Gen_dist_constraint.Auth_atom_name_1
_Gen_dist_constraint.Auth_entity_assembly_ID_2
_Gen_dist_constraint.Auth_asym_ID_2
_Gen_dist_constraint.Auth_chain_ID_2
_Gen_dist_constraint.Auth_seq_ID_2
_Gen_dist_constraint.Auth_comp_ID_2
_Gen_dist_constraint.Auth_atom_ID_2
_Gen_dist_constraint.Auth_alt_ID_2
_Gen_dist_constraint.Auth_atom_name_2
_Gen_dist_constraint.Entry_ID
_Gen_dist_constraint.Gen_dist_constraint_list_ID
1 1 . . 1 1 1 1 ALA HA H . . . 1 1 2 2 ARG H H . . . . . 0.0 0.0 3.5 . . . . . A . 1 ALA HA . . A . 2 ARG H . . . 1 . HA . . . . . 2 . HN . . rr_5twi 1
2 1 . . 1 1 1 1 ALA HA H . . . 1 1 3 3 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 1 ALA HA . . A . 3 ALA H . . . 1 . HA . . . . . 3 . HN . . rr_5twi 1
3 1 . . 1 1 2 2 ARG H H . . . 1 1 1 1 ALA MB H . . . . . 0.0 0.0 4.2 . . . . . A . 2 ARG H . . A . 1 ALA MB . . . 2 . HN . . . . . 1 . HB* . . rr_5twi 1
4 1 . . 1 1 3 3 ALA H H . . . 1 1 1 1 ALA MB H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 1 ALA MB . . . 3 . HN . . . . . 1 . HB* . . rr_5twi 1
5 1 . . 1 1 2 2 ARG H H . . . 1 1 2 2 ARG HA H . . . . . 0.0 0.0 3.5 . . . . . A . 2 ARG H . . A . 2 ARG HA . . . 2 . HN . . . . . 2 . HA . . rr_5twi 1
6 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HA H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HA . . . 3 . HN . . . . . 2 . HA . . rr_5twi 1
7 1 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB2 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HB2 . . . 3 . HN . . . . . 2 . HB* . . rr_5twi 1
7 2 OR . 1 1 3 3 ALA H H . . . 1 1 2 2 ARG HB3 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 2 ARG HB3 . . . 3 . HN . . . . . 2 . HB* . . rr_5twi 1
8 1 . . 1 1 2 2 ARG H H . . . 1 1 3 3 ALA H H . . . . . 0.0 0.0 3.5 . . . . . A . 2 ARG H . . A . 3 ALA H . . . 2 . HN . . . . . 3 . HN . . rr_5twi 1
stop_
loop_
_Gen_dist_constraint_parse_err.ID
_Gen_dist_constraint_parse_err.Content
_Gen_dist_constraint_parse_err.Begin_line
_Gen_dist_constraint_parse_err.Begin_column
_Gen_dist_constraint_parse_err.End_line
_Gen_dist_constraint_parse_err.End_column
_Gen_dist_constraint_parse_err.Entry_ID
_Gen_dist_constraint_parse_err.Gen_dist_constraint_list_ID
1 "# Restraints file 1: arahe_noetable.tbl" 1 1 1 39 rr_5twi 1
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1
;ARAhomoE-NH2 NOE Assignment Table (from visual inspection)
Cyclic arahomoE-NH2
ala1
;
2 1 6 6 rr_5twi 1
2 (7)m 7 83 7 89 rr_5twi 1
3 "(11)m adjusted to m" 8 83 8 104 rr_5twi 1
4 (2)vw 9 83 9 90 rr_5twi 1
5 "(10)S + 1.5" 10 83 10 96 rr_5twi 1
6 (2)VW 11 83 11 91 rr_5twi 1
7 (8)m 12 83 12 89 rr_5twi 1
8 (9)m 13 83 13 89 rr_5twi 1
9
;(7)M
ARG2
;
14 83 16 6 rr_5twi 1
10 "(11)s adjusted to m" 17 83 17 104 rr_5twi 1
11 (3)VW 18 83 18 91 rr_5twi 1
12 "(3) Vw" 19 83 19 92 rr_5twi 1
13 "(5) w +1" 20 83 20 93 rr_5twi 1
14
;(7) M
ALA3
;
21 83 23 6 rr_5twi 1
15 "(7) m" 24 83 24 91 rr_5twi 1
16 "(2) vw" 25 83 25 91 rr_5twi 1
17 "(5) w" 26 83 26 90 rr_5twi 1
18 "(2) vw" 27 83 27 91 rr_5twi 1
19
;(9) M
homoGlu4
;
28 83 30 10 rr_5twi 1
20 "(10)m adjusted to m" 31 83 31 104 rr_5twi 1
21 "(9)M adjusted to w" 32 83 32 103 rr_5twi 1
22 (5)w 33 83 33 89 rr_5twi 1
23 (1)vw 34 83 34 90 rr_5twi 1
24 (7)M 35 83 35 89 rr_5twi 1
stop_
loop_
_Gen_dist_constraint_conv_err.ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_Gen_dist_constraint_conv_err.Conv_error_type
_Gen_dist_constraint_conv_err.Conv_error_note
_Gen_dist_constraint_conv_err.Entry_ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
1 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" rr_5twi 1
2 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD1' (nmrStar names) not linked" rr_5twi 1
3 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD2' (nmrStar names) not linked" rr_5twi 1
4 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" rr_5twi 1
5 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
6 2 14 1 "Not handling restraint 14, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
7 2 15 1 "Not handling restraint 15, item 1, resonance(s) ' .4.H1' (nmrStar names) not linked" rr_5twi 1
8 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" rr_5twi 1
9 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
10 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
11 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
12 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
13 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .4.H1' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
14 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HB*' (nmrStar names) not linked" rr_5twi 1
15 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.H2' (nmrStar names) not linked" rr_5twi 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_3
_Gen_dist_constraint_list.Entry_ID rr_5twi
_Gen_dist_constraint_list.ID 2
_Gen_dist_constraint_list.Constraint_type "hydrogen bond"
_Gen_dist_constraint_list.Details "Generated by Wattos"
_Gen_dist_constraint_list.Constraint_file_ID 1
_Gen_dist_constraint_list.Block_ID 3
loop_
_Gen_dist_constraint_software.Software_ID
_Gen_dist_constraint_software.Software_label
_Gen_dist_constraint_software.Method_ID
_Gen_dist_constraint_software.Method_label
_Gen_dist_constraint_software.Entry_ID
_Gen_dist_constraint_software.Gen_dist_constraint_list_ID
. . . . rr_5twi 2
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1 H-Bonds 1 1 1 9 rr_5twi 2
stop_
loop_
_Gen_dist_constraint_conv_err.ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_Gen_dist_constraint_conv_err.Conv_error_type
_Gen_dist_constraint_conv_err.Conv_error_note
_Gen_dist_constraint_conv_err.Entry_ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
1 3 1 1 "Not handling restraint 1, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.OZ1' (nmrStar names) not linked" rr_5twi 2
2 3 2 1 "Not handling restraint 2, item 1, resonance(s) ' .4.OZ1' (nmrStar names),' .4.N' (nmrStar names) not linked" rr_5twi 2
3 3 3 1 "Not handling restraint 3, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" rr_5twi 2
4 3 4 1 "Not handling restraint 4, item 1, resonance(s) ' .4.NT' (nmrStar names) not linked" rr_5twi 2
stop_
save_
save_CNS/XPLOR_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_2_1
_Distance_constraint_list.Entry_ID rr_5twi
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Details "Generated by Wattos"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 2
loop_
_Distance_constraint_software.Software_ID
_Distance_constraint_software.Software_label
_Distance_constraint_software.Method_ID
_Distance_constraint_software.Method_label
_Distance_constraint_software.Entry_ID
_Distance_constraint_software.Distance_constraint_list_ID
. . . . rr_5twi 1
stop_
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . rr_5twi 1
2 1 . . . rr_5twi 1
3 1 . . . rr_5twi 1
4 1 . . . rr_5twi 1
5 1 . . . rr_5twi 1
6 1 . . . rr_5twi 1
7 1 2 . OR rr_5twi 1
7 2 . 3 . rr_5twi 1
7 3 . . . rr_5twi 1
8 1 . . . rr_5twi 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Contribution_fractional_val
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Atom_type
_Dist_constraint.Atom_isotope_number
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_entity_assembly_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 . 1 . 1 1 1 1 ALA HA H . . . . 1 . HA rr_5twi 1
1 1 . 2 . 1 1 2 2 ARG H H . . . . 2 . HN rr_5twi 1
2 1 . 1 . 1 1 1 1 ALA HA H . . . . 1 . HA rr_5twi 1
2 1 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
3 1 . 1 . 1 1 1 1 ALA MB H . . . . 1 . HB* rr_5twi 1
3 1 . 2 . 1 1 2 2 ARG H H . . . . 2 . HN rr_5twi 1
4 1 . 1 . 1 1 1 1 ALA MB H . . . . 1 . HB* rr_5twi 1
4 1 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
5 1 . 1 . 1 1 2 2 ARG H H . . . . 2 . HN rr_5twi 1
5 1 . 2 . 1 1 2 2 ARG HA H . . . . 2 . HA rr_5twi 1
6 1 . 1 . 1 1 2 2 ARG HA H . . . . 2 . HA rr_5twi 1
6 1 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
7 2 . 1 . 1 1 2 2 ARG HB2 H . . . . 2 . HB* rr_5twi 1
7 2 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
7 3 . 1 . 1 1 2 2 ARG HB3 H . . . . 2 . HB* rr_5twi 1
7 3 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
8 1 . 1 . 1 1 2 2 ARG H H . . . . 2 . HN rr_5twi 1
8 1 . 2 . 1 1 3 3 ALA H H . . . . 3 . HN rr_5twi 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Spectral_peak_list_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . . 0.0 0.0 3.5 rr_5twi 1
2 1 . . . . . . 0.0 0.0 6.0 rr_5twi 1
3 1 . . . . . . 0.0 0.0 4.2 rr_5twi 1
4 1 . . . . . . 0.0 0.0 6.0 rr_5twi 1
5 1 . . . . . . 0.0 0.0 3.5 rr_5twi 1
6 1 . . . . . . 0.0 0.0 6.0 rr_5twi 1
7 2 . . . . . . 0.0 0.0 6.0 rr_5twi 1
7 3 . . . . . . 0.0 0.0 6.0 rr_5twi 1
8 1 . . . . . . 0.0 0.0 3.5 rr_5twi 1
stop_
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1 "# Restraints file 1: arahe_noetable.tbl" 1 1 1 39 rr_5twi 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;ARAhomoE-NH2 NOE Assignment Table (from visual inspection)
Cyclic arahomoE-NH2
ala1
;
2 1 6 6 rr_5twi 1
2 (7)m 7 83 7 89 rr_5twi 1
3 "(11)m adjusted to m" 8 83 8 104 rr_5twi 1
4 (2)vw 9 83 9 90 rr_5twi 1
5 "(10)S + 1.5" 10 83 10 96 rr_5twi 1
6 (2)VW 11 83 11 91 rr_5twi 1
7 (8)m 12 83 12 89 rr_5twi 1
8 (9)m 13 83 13 89 rr_5twi 1
9
;(7)M
ARG2
;
14 83 16 6 rr_5twi 1
10 "(11)s adjusted to m" 17 83 17 104 rr_5twi 1
11 (3)VW 18 83 18 91 rr_5twi 1
12 "(3) Vw" 19 83 19 92 rr_5twi 1
13 "(5) w +1" 20 83 20 93 rr_5twi 1
14
;(7) M
ALA3
;
21 83 23 6 rr_5twi 1
15 "(7) m" 24 83 24 91 rr_5twi 1
16 "(2) vw" 25 83 25 91 rr_5twi 1
17 "(5) w" 26 83 26 90 rr_5twi 1
18 "(2) vw" 27 83 27 91 rr_5twi 1
19
;(9) M
homoGlu4
;
28 83 30 10 rr_5twi 1
20 "(10)m adjusted to m" 31 83 31 104 rr_5twi 1
21 "(9)M adjusted to w" 32 83 32 103 rr_5twi 1
22 (5)w 33 83 33 89 rr_5twi 1
23 (1)vw 34 83 34 90 rr_5twi 1
24 (7)M 35 83 35 89 rr_5twi 1
stop_
loop_
_Dist_constraint_conv_err.ID
_Dist_constraint_conv_err.Dist_constraint_parse_file_ID
_Dist_constraint_conv_err.Parse_file_constraint_ID
_Dist_constraint_conv_err.Conv_error_type
_Dist_constraint_conv_err.Conv_error_note
_Dist_constraint_conv_err.Entry_ID
_Dist_constraint_conv_err.Distance_constraint_list_ID
1 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" rr_5twi 1
2 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD1' (nmrStar names) not linked" rr_5twi 1
3 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .1.HN' (nmrStar names),' .4.HD2' (nmrStar names) not linked" rr_5twi 1
4 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .1.HN' (nmrStar names) not linked" rr_5twi 1
5 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
6 2 14 1 "Not handling restraint 14, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
7 2 15 1 "Not handling restraint 15, item 1, resonance(s) ' .4.H1' (nmrStar names) not linked" rr_5twi 1
8 2 16 1 "Not handling restraint 16, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" rr_5twi 1
9 2 17 1 "Not handling restraint 17, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
10 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .4.HN' (nmrStar names) not linked" rr_5twi 1
11 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
12 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
13 2 21 1 "Not handling restraint 21, item 1, resonance(s) ' .4.H1' (nmrStar names),' .4.HA' (nmrStar names) not linked" rr_5twi 1
14 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .4.H2' (nmrStar names),' .4.HB*' (nmrStar names) not linked" rr_5twi 1
15 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.H2' (nmrStar names) not linked" rr_5twi 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_3_1
_Distance_constraint_list.Entry_ID rr_5twi
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_Distance_constraint_list.Details "Generated by Wattos"
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 3
loop_
_Distance_constraint_software.Software_ID
_Distance_constraint_software.Software_label
_Distance_constraint_software.Method_ID
_Distance_constraint_software.Method_label
_Distance_constraint_software.Entry_ID
_Distance_constraint_software.Distance_constraint_list_ID
. . . . rr_5twi 2
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 H-Bonds 1 1 1 9 rr_5twi 2
stop_
loop_
_Dist_constraint_conv_err.ID
_Dist_constraint_conv_err.Dist_constraint_parse_file_ID
_Dist_constraint_conv_err.Parse_file_constraint_ID
_Dist_constraint_conv_err.Conv_error_type
_Dist_constraint_conv_err.Conv_error_note
_Dist_constraint_conv_err.Entry_ID
_Dist_constraint_conv_err.Distance_constraint_list_ID
1 3 1 1 "Not handling restraint 1, item 1, resonance(s) ' .4.HN' (nmrStar names),' .4.OZ1' (nmrStar names) not linked" rr_5twi 2
2 3 2 1 "Not handling restraint 2, item 1, resonance(s) ' .4.OZ1' (nmrStar names),' .4.N' (nmrStar names) not linked" rr_5twi 2
3 3 3 1 "Not handling restraint 3, item 1, resonance(s) ' .4.H2' (nmrStar names) not linked" rr_5twi 2
4 3 4 1 "Not handling restraint 4, item 1, resonance(s) ' .4.NT' (nmrStar names) not linked" rr_5twi 2
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_framecode MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_5twi
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "*HEADER DE NOVO PROTEIN 13-NOV-16 5TWI *TITLE ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLIC TETRAPEPTIDE ALA-ARG-ALA-UN1; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: CHEIROGALEUS MAJOR; *SOURCE 4 ORGANISM_TAXID: 47177 *KEYWDS ALPHA TURN, HELIX CAP, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 5 *AUTHOR H.N.HOANG,D.P.FAIRLIE *REVDAT 1 14-DEC-16 5TWI 0"
save_
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