NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
611110 |
5tww   |
30203 | cing | 3-converted-DOCR | STAR | entry | full | 43 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_5tww
# This DOCR archive file contains, for PDB entry <5tww>:
#
# - 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_5tww
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 5tww"
_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 5tww"
_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 5tww "Master copy" rr_5tww
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_5tww
_Assembly.ID 1
_Assembly.Name 5tww
_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 1289.4797
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 peptide ALA ALA ALA UN1 ALA ARG ALA ALA ARG ALA ALA ARG AL" 1 $Cyclic_peptide_ALA_ALA_ALA_UN1_ALA_ARG_ALA_ALA_ARG_ALA_ALA_ARG_AL A . no . . . . . . rr_5tww 1
stop_
save_
save_Cyclic_peptide_ALA_ALA_ALA_UN1_ALA_ARG_ALA_ALA_ARG_ALA_ALA_ARG_AL
_Entity.Sf_category entity
_Entity.Sf_framecode Cyclic_peptide_ALA_ALA_ALA_UN1_ALA_ARG_ALA_ALA_ARG_ALA_ALA_ARG_AL
_Entity.Entry_ID rr_5tww
_Entity.ID 1
_Entity.Name Cyclic_peptide_ALA_ALA_ALA_UN1_ALA_ARG_ALA_ALA_ARG_ALA_ALA_ARG_AL
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code AAAXARAARAARAX
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage yes
_Entity.Number_of_monomers 14
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
_Entity.Formula_weight 1289.4797
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_5tww 1
2 . ALA . rr_5tww 1
3 . ALA . rr_5tww 1
4 . UN1 . rr_5tww 1
5 . ALA . rr_5tww 1
6 . ARG . rr_5tww 1
7 . ALA . rr_5tww 1
8 . ALA . rr_5tww 1
9 . ARG . rr_5tww 1
10 . ALA . rr_5tww 1
11 . ALA . rr_5tww 1
12 . ARG . rr_5tww 1
13 . ALA . rr_5tww 1
14 . NH2 . rr_5tww 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. ALA 1 1 rr_5tww 1
. ALA 2 2 rr_5tww 1
. ALA 3 3 rr_5tww 1
. UN1 4 4 rr_5tww 1
. ALA 5 5 rr_5tww 1
. ARG 6 6 rr_5tww 1
. ALA 7 7 rr_5tww 1
. ALA 8 8 rr_5tww 1
. ARG 9 9 rr_5tww 1
. ALA 10 10 rr_5tww 1
. ALA 11 11 rr_5tww 1
. ARG 12 12 rr_5tww 1
. ALA 13 13 rr_5tww 1
. NH2 14 14 rr_5tww 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_5tww
_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_5tww
_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_5tww
_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_5tww
_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_5tww 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_5tww 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 6.399 -6.060 6.779 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5tww 1
. 1 . 2 . 1 1 1 ALA CA C 5.096 -5.569 7.411 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 3 . 1 1 1 ALA CB C 4.259 -6.748 7.882 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 4 . 1 1 1 ALA HA H 5.337 -4.966 8.275 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 5 . 1 1 1 ALA HB1 H 4.901 -7.598 8.060 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 6 . 1 1 1 ALA HB2 H 3.532 -6.999 7.124 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 7 . 1 1 1 ALA HB3 H 3.749 -6.485 8.797 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 8 . 1 1 1 ALA N N 4.325 -4.741 6.490 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5tww 1
. 1 . 9 . 1 1 1 ALA O O 7.462 -5.480 7.000 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5tww 1
. 1 . 10 . 1 1 2 ALA C C 8.227 -6.673 4.507 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_5tww 1
. 1 . 11 . 1 1 2 ALA CA C 7.489 -7.711 5.354 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 12 . 1 1 2 ALA CB C 7.093 -8.918 4.514 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 13 . 1 1 2 ALA H H 5.441 -7.564 5.871 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_5tww 1
. 1 . 14 . 1 1 2 ALA HA H 8.156 -8.054 6.132 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 15 . 1 1 2 ALA HB1 H 6.232 -8.670 3.911 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 16 . 1 1 2 ALA HB2 H 6.850 -9.746 5.164 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 17 . 1 1 2 ALA HB3 H 7.915 -9.195 3.871 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 18 . 1 1 2 ALA N N 6.313 -7.138 6.003 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_5tww 1
. 1 . 19 . 1 1 2 ALA O O 9.088 -5.952 5.011 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_5tww 1
. 1 . 20 . 1 1 3 ALA C C 8.006 -4.233 2.567 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5tww 1
. 1 . 21 . 1 1 3 ALA CA C 8.525 -5.643 2.320 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 22 . 1 1 3 ALA CB C 8.292 -6.048 0.872 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 23 . 1 1 3 ALA H H 7.194 -7.193 2.872 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5tww 1
. 1 . 24 . 1 1 3 ALA HA H 9.589 -5.664 2.509 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 25 . 1 1 3 ALA HB1 H 7.374 -6.613 0.800 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 26 . 1 1 3 ALA HB2 H 9.117 -6.656 0.530 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 27 . 1 1 3 ALA HB3 H 8.219 -5.163 0.258 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 28 . 1 1 3 ALA N N 7.888 -6.597 3.221 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5tww 1
. 1 . 29 . 1 1 3 ALA O O 8.726 -3.251 2.385 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5tww 1
. 1 . 30 . 1 1 4 UN1 C1 C 3.229 -2.718 5.729 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5tww 1
. 1 . 31 . 1 1 4 UN1 C1' C 4.047 -3.468 6.764 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5tww 1
. 1 . 32 . 1 1 4 UN1 C3 C 6.905 -2.103 4.340 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5tww 1
. 1 . 33 . 1 1 4 UN1 C4 C 6.120 -2.863 3.271 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5tww 1
. 1 . 34 . 1 1 4 UN1 C5 C 4.663 -3.098 3.702 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5tww 1
. 1 . 35 . 1 1 4 UN1 C6 C 4.089 -2.061 4.662 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5tww 1
. 1 . 36 . 1 1 4 UN1 H1C1 H 2.555 -3.413 5.251 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5tww 1
. 1 . 37 . 1 1 4 UN1 H1C2 H 2.656 -1.952 6.233 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5tww 1
. 1 . 38 . 1 1 4 UN1 H4 H 6.127 -2.284 2.359 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5tww 1
. 1 . 39 . 1 1 4 UN1 H4N1 H 6.233 -4.967 3.116 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5tww 1
. 1 . 40 . 1 1 4 UN1 H5C1 H 4.601 -4.066 4.177 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5tww 1
. 1 . 41 . 1 1 4 UN1 H5C2 H 4.043 -3.108 2.819 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5tww 1
. 1 . 42 . 1 1 4 UN1 H6C1 H 3.483 -1.365 4.103 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5tww 1
. 1 . 43 . 1 1 4 UN1 H6C2 H 4.896 -1.532 5.143 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5tww 1
. 1 . 44 . 1 1 4 UN1 N4 N 6.751 -4.145 2.989 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5tww 1
. 1 . 45 . 1 1 4 UN1 O1' O 4.417 -2.912 7.798 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5tww 1
. 1 . 46 . 1 1 4 UN1 O58 O 7.328 -0.968 4.123 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5tww 1
. 1 . 47 . 1 1 5 ALA C C 9.316 -2.027 6.277 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_5tww 1
. 1 . 48 . 1 1 5 ALA CA C 7.827 -2.116 6.591 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 49 . 1 1 5 ALA CB C 7.604 -2.894 7.880 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 50 . 1 1 5 ALA H H 6.733 -3.639 5.608 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_5tww 1
. 1 . 51 . 1 1 5 ALA HA H 7.437 -1.118 6.730 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 52 . 1 1 5 ALA HB1 H 8.359 -3.660 7.973 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 53 . 1 1 5 ALA HB2 H 6.626 -3.352 7.859 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 54 . 1 1 5 ALA HB3 H 7.668 -2.221 8.722 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 55 . 1 1 5 ALA N N 7.094 -2.736 5.493 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_5tww 1
. 1 . 56 . 1 1 5 ALA O O 9.990 -1.079 6.680 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_5tww 1
. 1 . 57 . 1 1 6 ARG C C 11.582 -1.895 4.254 . . . 1.0 . . . . . . . . . . . . A . 6 ARG C . . . . . . . . . rr_5tww 1
. 1 . 58 . 1 1 6 ARG CA C 11.235 -3.052 5.185 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CA . . . . . . . . . rr_5tww 1
. 1 . 59 . 1 1 6 ARG CB C 11.577 -4.383 4.513 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CB . . . . . . . . . rr_5tww 1
. 1 . 60 . 1 1 6 ARG CD C 13.570 -5.399 5.658 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CD . . . . . . . . . rr_5tww 1
. 1 . 61 . 1 1 6 ARG CG C 12.060 -5.448 5.485 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CG . . . . . . . . . rr_5tww 1
. 1 . 62 . 1 1 6 ARG CZ C 15.554 -5.838 4.265 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CZ . . . . . . . . . rr_5tww 1
. 1 . 63 . 1 1 6 ARG H H 9.237 -3.747 5.261 . . . 1.0 . . . . . . . . . . . . A . 6 ARG H . . . . . . . . . rr_5tww 1
. 1 . 64 . 1 1 6 ARG HA H 11.816 -2.956 6.091 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HA . . . . . . . . . rr_5tww 1
. 1 . 65 . 1 1 6 ARG HB2 H 10.697 -4.757 4.011 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB2 . . . . . . . . . rr_5tww 1
. 1 . 66 . 1 1 6 ARG HB3 H 12.354 -4.215 3.782 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB3 . . . . . . . . . rr_5tww 1
. 1 . 67 . 1 1 6 ARG HD2 H 13.880 -4.367 5.718 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD2 . . . . . . . . . rr_5tww 1
. 1 . 68 . 1 1 6 ARG HD3 H 13.831 -5.906 6.575 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD3 . . . . . . . . . rr_5tww 1
. 1 . 69 . 1 1 6 ARG HE H 13.754 -6.651 3.979 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HE . . . . . . . . . rr_5tww 1
. 1 . 70 . 1 1 6 ARG HG2 H 11.593 -5.285 6.444 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG2 . . . . . . . . . rr_5tww 1
. 1 . 71 . 1 1 6 ARG HG3 H 11.781 -6.420 5.106 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG3 . . . . . . . . . rr_5tww 1
. 1 . 72 . 1 1 6 ARG HH11 H 15.870 -4.546 5.788 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH11 . . . . . . . . . rr_5tww 1
. 1 . 73 . 1 1 6 ARG HH12 H 17.249 -4.871 4.793 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH12 . . . . . . . . . rr_5tww 1
. 1 . 74 . 1 1 6 ARG HH21 H 15.567 -7.080 2.670 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH21 . . . . . . . . . rr_5tww 1
. 1 . 75 . 1 1 6 ARG HH22 H 17.078 -6.309 3.022 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH22 . . . . . . . . . rr_5tww 1
. 1 . 76 . 1 1 6 ARG N N 9.824 -3.019 5.554 . . . 1.0 . . . . . . . . . . . . A . 6 ARG N . . . . . . . . . rr_5tww 1
. 1 . 77 . 1 1 6 ARG NE N 14.269 -6.039 4.546 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NE . . . . . . . . . rr_5tww 1
. 1 . 78 . 1 1 6 ARG NH1 N 16.284 -5.018 5.010 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH1 . . . . . . . . . rr_5tww 1
. 1 . 79 . 1 1 6 ARG NH2 N 16.112 -6.460 3.235 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH2 . . . . . . . . . rr_5tww 1
. 1 . 80 . 1 1 6 ARG O O 12.440 -1.069 4.567 . . . 1.0 . . . . . . . . . . . . A . 6 ARG O . . . . . . . . . rr_5tww 1
. 1 . 81 . 1 1 7 ALA C C 10.885 0.591 2.734 . . . 1.0 . . . . . . . . . . . . A . 7 ALA C . . . . . . . . . rr_5tww 1
. 1 . 82 . 1 1 7 ALA CA C 11.148 -0.786 2.132 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 83 . 1 1 7 ALA CB C 10.278 -1.001 0.902 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 84 . 1 1 7 ALA H H 10.238 -2.529 2.916 . . . 1.0 . . . . . . . . . . . . A . 7 ALA H . . . . . . . . . rr_5tww 1
. 1 . 85 . 1 1 7 ALA HA H 12.182 -0.842 1.826 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 86 . 1 1 7 ALA HB1 H 10.839 -0.742 0.015 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 87 . 1 1 7 ALA HB2 H 9.400 -0.376 0.968 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 88 . 1 1 7 ALA HB3 H 9.979 -2.037 0.849 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 89 . 1 1 7 ALA N N 10.910 -1.841 3.109 . . . 1.0 . . . . . . . . . . . . A . 7 ALA N . . . . . . . . . rr_5tww 1
. 1 . 90 . 1 1 7 ALA O O 11.508 1.578 2.344 . . . 1.0 . . . . . . . . . . . . A . 7 ALA O . . . . . . . . . rr_5tww 1
. 1 . 91 . 1 1 8 ALA C C 10.833 2.530 5.010 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_5tww 1
. 1 . 92 . 1 1 8 ALA CA C 9.613 1.904 4.342 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 93 . 1 1 8 ALA CB C 8.507 1.678 5.362 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 94 . 1 1 8 ALA H H 9.496 -0.173 3.953 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_5tww 1
. 1 . 95 . 1 1 8 ALA HA H 9.241 2.582 3.588 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 96 . 1 1 8 ALA HB1 H 8.672 2.313 6.220 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 97 . 1 1 8 ALA HB2 H 8.511 0.644 5.674 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 98 . 1 1 8 ALA HB3 H 7.553 1.916 4.916 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 99 . 1 1 8 ALA N N 9.959 0.648 3.685 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_5tww 1
. 1 . 100 . 1 1 8 ALA O O 11.125 3.709 4.811 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_5tww 1
. 1 . 101 . 1 1 9 ARG C C 13.870 2.475 5.524 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . rr_5tww 1
. 1 . 102 . 1 1 9 ARG CA C 12.730 2.212 6.503 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . rr_5tww 1
. 1 . 103 . 1 1 9 ARG CB C 13.172 1.196 7.557 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . rr_5tww 1
. 1 . 104 . 1 1 9 ARG CD C 14.692 0.668 9.490 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . rr_5tww 1
. 1 . 105 . 1 1 9 ARG CG C 14.364 1.656 8.381 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . rr_5tww 1
. 1 . 106 . 1 1 9 ARG CZ C 12.583 -0.275 10.358 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . rr_5tww 1
. 1 . 107 . 1 1 9 ARG H H 11.259 0.803 5.924 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . rr_5tww 1
. 1 . 108 . 1 1 9 ARG HA H 12.473 3.138 6.995 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . rr_5tww 1
. 1 . 109 . 1 1 9 ARG HB2 H 12.347 1.009 8.229 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . rr_5tww 1
. 1 . 110 . 1 1 9 ARG HB3 H 13.438 0.273 7.063 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . rr_5tww 1
. 1 . 111 . 1 1 9 ARG HD2 H 14.865 -0.303 9.052 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . rr_5tww 1
. 1 . 112 . 1 1 9 ARG HD3 H 15.590 0.999 9.993 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . rr_5tww 1
. 1 . 113 . 1 1 9 ARG HE H 13.657 1.149 11.254 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HE . . . . . . . . . rr_5tww 1
. 1 . 114 . 1 1 9 ARG HG2 H 15.222 1.751 7.733 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . rr_5tww 1
. 1 . 115 . 1 1 9 ARG HG3 H 14.135 2.615 8.822 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . rr_5tww 1
. 1 . 116 . 1 1 9 ARG HH11 H 13.180 -1.067 8.594 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . rr_5tww 1
. 1 . 117 . 1 1 9 ARG HH12 H 11.706 -1.708 9.234 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . rr_5tww 1
. 1 . 118 . 1 1 9 ARG HH21 H 11.719 0.303 12.091 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . rr_5tww 1
. 1 . 119 . 1 1 9 ARG HH22 H 10.876 -0.932 11.216 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . rr_5tww 1
. 1 . 120 . 1 1 9 ARG N N 11.542 1.734 5.805 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . rr_5tww 1
. 1 . 121 . 1 1 9 ARG NE N 13.612 0.564 10.470 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . rr_5tww 1
. 1 . 122 . 1 1 9 ARG NH1 N 12.482 -1.082 9.309 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . rr_5tww 1
. 1 . 123 . 1 1 9 ARG NH2 N 11.649 -0.304 11.299 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . rr_5tww 1
. 1 . 124 . 1 1 9 ARG O O 14.730 3.321 5.771 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . rr_5tww 1
. 1 . 125 . 1 1 10 ALA C C 14.977 3.340 2.898 . . . 1.0 . . . . . . . . . . . . A . 10 ALA C . . . . . . . . . rr_5tww 1
. 1 . 126 . 1 1 10 ALA CA C 14.908 1.901 3.398 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 127 . 1 1 10 ALA CB C 14.657 0.949 2.238 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 128 . 1 1 10 ALA H H 13.161 1.086 4.271 . . . 1.0 . . . . . . . . . . . . A . 10 ALA H . . . . . . . . . rr_5tww 1
. 1 . 129 . 1 1 10 ALA HA H 15.856 1.641 3.847 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 130 . 1 1 10 ALA HB1 H 15.497 0.979 1.560 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 131 . 1 1 10 ALA HB2 H 13.761 1.249 1.715 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 132 . 1 1 10 ALA HB3 H 14.534 -0.055 2.616 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 133 . 1 1 10 ALA N N 13.872 1.745 4.412 . . . 1.0 . . . . . . . . . . . . A . 10 ALA N . . . . . . . . . rr_5tww 1
. 1 . 134 . 1 1 10 ALA O O 15.960 4.043 3.133 . . . 1.0 . . . . . . . . . . . . A . 10 ALA O . . . . . . . . . rr_5tww 1
. 1 . 135 . 1 1 11 ALA C C 13.931 6.161 2.792 . . . 1.0 . . . . . . . . . . . . A . 11 ALA C . . . . . . . . . rr_5tww 1
. 1 . 136 . 1 1 11 ALA CA C 13.868 5.127 1.673 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 137 . 1 1 11 ALA CB C 12.603 5.315 0.849 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 138 . 1 1 11 ALA H H 13.174 3.164 2.052 . . . 1.0 . . . . . . . . . . . . A . 11 ALA H . . . . . . . . . rr_5tww 1
. 1 . 139 . 1 1 11 ALA HA H 14.718 5.265 1.021 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 140 . 1 1 11 ALA HB1 H 12.264 6.336 0.938 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 141 . 1 1 11 ALA HB2 H 11.835 4.648 1.212 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 142 . 1 1 11 ALA HB3 H 12.813 5.093 -0.187 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 143 . 1 1 11 ALA N N 13.927 3.772 2.207 . . . 1.0 . . . . . . . . . . . . A . 11 ALA N . . . . . . . . . rr_5tww 1
. 1 . 144 . 1 1 11 ALA O O 14.442 7.265 2.603 . . . 1.0 . . . . . . . . . . . . A . 11 ALA O . . . . . . . . . rr_5tww 1
. 1 . 145 . 1 1 12 ARG C C 14.825 6.945 5.607 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_5tww 1
. 1 . 146 . 1 1 12 ARG CA C 13.405 6.694 5.108 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_5tww 1
. 1 . 147 . 1 1 12 ARG CB C 12.551 6.110 6.235 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_5tww 1
. 1 . 148 . 1 1 12 ARG CD C 11.970 8.405 7.087 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_5tww 1
. 1 . 149 . 1 1 12 ARG CG C 12.453 7.011 7.456 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_5tww 1
. 1 . 150 . 1 1 12 ARG CZ C 9.634 7.973 6.430 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_5tww 1
. 1 . 151 . 1 1 12 ARG H H 13.016 4.903 4.048 . . . 1.0 . . . . . . . . . . . . A . 12 ARG H . . . . . . . . . rr_5tww 1
. 1 . 152 . 1 1 12 ARG HA H 12.976 7.633 4.793 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HA . . . . . . . . . rr_5tww 1
. 1 . 153 . 1 1 12 ARG HB2 H 11.553 5.936 5.862 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB2 . . . . . . . . . rr_5tww 1
. 1 . 154 . 1 1 12 ARG HB3 H 12.979 5.167 6.544 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB3 . . . . . . . . . rr_5tww 1
. 1 . 155 . 1 1 12 ARG HD2 H 11.637 8.906 7.984 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD2 . . . . . . . . . rr_5tww 1
. 1 . 156 . 1 1 12 ARG HD3 H 12.794 8.955 6.656 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD3 . . . . . . . . . rr_5tww 1
. 1 . 157 . 1 1 12 ARG HE H 11.058 8.658 5.211 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HE . . . . . . . . . rr_5tww 1
. 1 . 158 . 1 1 12 ARG HG2 H 11.759 6.575 8.158 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG2 . . . . . . . . . rr_5tww 1
. 1 . 159 . 1 1 12 ARG HG3 H 13.429 7.087 7.913 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG3 . . . . . . . . . rr_5tww 1
. 1 . 160 . 1 1 12 ARG HH11 H 10.045 7.575 8.370 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH11 . . . . . . . . . rr_5tww 1
. 1 . 161 . 1 1 12 ARG HH12 H 8.410 7.280 7.882 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH12 . . . . . . . . . rr_5tww 1
. 1 . 162 . 1 1 12 ARG HH21 H 8.909 8.270 4.567 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH21 . . . . . . . . . rr_5tww 1
. 1 . 163 . 1 1 12 ARG HH22 H 7.765 7.674 5.723 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH22 . . . . . . . . . rr_5tww 1
. 1 . 164 . 1 1 12 ARG N N 13.408 5.797 3.958 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_5tww 1
. 1 . 165 . 1 1 12 ARG NE N 10.868 8.370 6.128 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_5tww 1
. 1 . 166 . 1 1 12 ARG NH1 N 9.340 7.577 7.662 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_5tww 1
. 1 . 167 . 1 1 12 ARG NH2 N 8.692 7.972 5.497 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_5tww 1
. 1 . 168 . 1 1 12 ARG O O 15.132 8.022 6.117 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_5tww 1
. 1 . 169 . 1 1 13 ALA C C 17.955 6.604 4.775 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_5tww 1
. 1 . 170 . 1 1 13 ALA CA C 17.073 6.057 5.892 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_5tww 1
. 1 . 171 . 1 1 13 ALA CB C 17.590 4.706 6.362 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_5tww 1
. 1 . 172 . 1 1 13 ALA H H 15.381 5.109 5.042 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_5tww 1
. 1 . 173 . 1 1 13 ALA HA H 17.104 6.740 6.729 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_5tww 1
. 1 . 174 . 1 1 13 ALA HB1 H 18.144 4.235 5.564 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_5tww 1
. 1 . 175 . 1 1 13 ALA HB2 H 16.756 4.079 6.641 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_5tww 1
. 1 . 176 . 1 1 13 ALA HB3 H 18.236 4.846 7.216 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_5tww 1
. 1 . 177 . 1 1 13 ALA N N 15.686 5.944 5.456 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_5tww 1
. 1 . 178 . 1 1 13 ALA O O 18.908 7.342 5.028 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_5tww 1
. 1 . 179 . 1 1 14 NH2 HN1 H 16.866 5.652 3.412 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN1 . . . . . . . . . rr_5tww 1
. 1 . 180 . 1 1 14 NH2 HN2 H 18.189 6.580 2.801 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN2 . . . . . . . . . rr_5tww 1
. 1 . 181 . 1 1 14 NH2 N N 17.638 6.242 3.537 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 N . . . . . . . . . rr_5tww 1
. 2 . 182 . 1 1 1 ALA C C 6.547 -6.036 7.460 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5tww 1
. 2 . 183 . 1 1 1 ALA CA C 5.169 -5.752 8.048 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 184 . 1 1 1 ALA CB C 4.455 -7.049 8.401 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 185 . 1 1 1 ALA HA H 5.287 -5.173 8.953 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 186 . 1 1 1 ALA HB1 H 3.791 -7.325 7.595 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 187 . 1 1 1 ALA HB2 H 3.883 -6.911 9.307 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 188 . 1 1 1 ALA HB3 H 5.183 -7.832 8.551 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 189 . 1 1 1 ALA N N 4.372 -4.970 7.114 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5tww 1
. 2 . 190 . 1 1 1 ALA O O 7.516 -5.335 7.756 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5tww 1
. 2 . 191 . 1 1 2 ALA C C 8.079 -6.617 4.693 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_5tww 1
. 2 . 192 . 1 1 2 ALA CA C 7.880 -7.421 5.971 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 193 . 1 1 2 ALA CB C 7.909 -8.912 5.672 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 194 . 1 1 2 ALA H H 5.816 -7.571 6.406 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_5tww 1
. 2 . 195 . 1 1 2 ALA HA H 8.683 -7.196 6.656 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 196 . 1 1 2 ALA HB1 H 7.226 -9.425 6.333 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 197 . 1 1 2 ALA HB2 H 8.910 -9.290 5.825 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 198 . 1 1 2 ALA HB3 H 7.613 -9.080 4.647 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 199 . 1 1 2 ALA N N 6.625 -7.057 6.613 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_5tww 1
. 2 . 200 . 1 1 2 ALA O O 9.192 -6.198 4.374 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_5tww 1
. 2 . 201 . 1 1 3 ALA C C 6.993 -4.142 3.001 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5tww 1
. 2 . 202 . 1 1 3 ALA CA C 7.028 -5.641 2.726 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 203 . 1 1 3 ALA CB C 5.870 -6.041 1.824 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 204 . 1 1 3 ALA H H 6.129 -6.756 4.282 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5tww 1
. 2 . 205 . 1 1 3 ALA HA H 7.950 -5.882 2.218 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 206 . 1 1 3 ALA HB1 H 5.005 -5.438 2.058 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 207 . 1 1 3 ALA HB2 H 5.635 -7.084 1.981 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 208 . 1 1 3 ALA HB3 H 6.147 -5.887 0.791 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 209 . 1 1 3 ALA N N 6.986 -6.400 3.969 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5tww 1
. 2 . 210 . 1 1 3 ALA O O 7.569 -3.350 2.255 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5tww 1
. 2 . 211 . 1 1 4 UN1 C1 C 2.974 -3.138 6.399 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5tww 1
. 2 . 212 . 1 1 4 UN1 C1' C 3.755 -3.854 7.484 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5tww 1
. 2 . 213 . 1 1 4 UN1 C3 C 7.541 -1.859 5.030 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5tww 1
. 2 . 214 . 1 1 4 UN1 C4 C 6.218 -2.352 4.456 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5tww 1
. 2 . 215 . 1 1 4 UN1 C5 C 5.098 -2.141 5.480 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5tww 1
. 2 . 216 . 1 1 4 UN1 C6 C 3.809 -2.882 5.151 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5tww 1
. 2 . 217 . 1 1 4 UN1 H1C1 H 2.121 -3.744 6.129 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5tww 1
. 2 . 218 . 1 1 4 UN1 H1C2 H 2.632 -2.191 6.789 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5tww 1
. 2 . 219 . 1 1 4 UN1 H4 H 5.992 -1.787 3.564 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5tww 1
. 2 . 220 . 1 1 4 UN1 H4N1 H 5.885 -4.436 4.641 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5tww 1
. 2 . 221 . 1 1 4 UN1 H5C1 H 4.876 -1.085 5.536 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5tww 1
. 2 . 222 . 1 1 4 UN1 H5C2 H 5.445 -2.476 6.445 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5tww 1
. 2 . 223 . 1 1 4 UN1 H6C1 H 4.054 -3.828 4.693 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5tww 1
. 2 . 224 . 1 1 4 UN1 H6C2 H 3.230 -2.287 4.461 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5tww 1
. 2 . 225 . 1 1 4 UN1 N4 N 6.318 -3.758 4.081 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5tww 1
. 2 . 226 . 1 1 4 UN1 O1' O 3.810 -3.404 8.628 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5tww 1
. 2 . 227 . 1 1 4 UN1 O58 O 8.015 -0.777 4.685 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5tww 1
. 2 . 228 . 1 1 5 ALA C C 10.521 -2.243 5.497 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_5tww 1
. 2 . 229 . 1 1 5 ALA CA C 9.403 -2.310 6.531 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 230 . 1 1 5 ALA CB C 9.750 -3.310 7.624 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 231 . 1 1 5 ALA H H 7.706 -3.514 6.144 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_5tww 1
. 2 . 232 . 1 1 5 ALA HA H 9.291 -1.338 6.989 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 233 . 1 1 5 ALA HB1 H 9.579 -4.313 7.261 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 234 . 1 1 5 ALA HB2 H 9.129 -3.129 8.488 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 235 . 1 1 5 ALA HB3 H 10.789 -3.198 7.897 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 236 . 1 1 5 ALA N N 8.133 -2.663 5.909 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_5tww 1
. 2 . 237 . 1 1 5 ALA O O 11.382 -1.366 5.556 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_5tww 1
. 2 . 238 . 1 1 6 ARG C C 11.567 -1.910 2.725 . . . 1.0 . . . . . . . . . . . . A . 6 ARG C . . . . . . . . . rr_5tww 1
. 2 . 239 . 1 1 6 ARG CA C 11.518 -3.223 3.502 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CA . . . . . . . . . rr_5tww 1
. 2 . 240 . 1 1 6 ARG CB C 11.238 -4.383 2.545 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CB . . . . . . . . . rr_5tww 1
. 2 . 241 . 1 1 6 ARG CD C 12.625 -6.475 2.753 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CD . . . . . . . . . rr_5tww 1
. 2 . 242 . 1 1 6 ARG CG C 12.493 -5.112 2.088 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CG . . . . . . . . . rr_5tww 1
. 2 . 243 . 1 1 6 ARG CZ C 14.106 -6.098 4.686 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CZ . . . . . . . . . rr_5tww 1
. 2 . 244 . 1 1 6 ARG H H 9.792 -3.851 4.556 . . . 1.0 . . . . . . . . . . . . A . 6 ARG H . . . . . . . . . rr_5tww 1
. 2 . 245 . 1 1 6 ARG HA H 12.475 -3.382 3.976 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HA . . . . . . . . . rr_5tww 1
. 2 . 246 . 1 1 6 ARG HB2 H 10.593 -5.094 3.039 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB2 . . . . . . . . . rr_5tww 1
. 2 . 247 . 1 1 6 ARG HB3 H 10.733 -3.999 1.671 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB3 . . . . . . . . . rr_5tww 1
. 2 . 248 . 1 1 6 ARG HD2 H 11.808 -6.606 3.446 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD2 . . . . . . . . . rr_5tww 1
. 2 . 249 . 1 1 6 ARG HD3 H 12.575 -7.238 1.991 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD3 . . . . . . . . . rr_5tww 1
. 2 . 250 . 1 1 6 ARG HE H 14.609 -7.106 3.038 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HE . . . . . . . . . rr_5tww 1
. 2 . 251 . 1 1 6 ARG HG2 H 12.448 -5.249 1.018 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG2 . . . . . . . . . rr_5tww 1
. 2 . 252 . 1 1 6 ARG HG3 H 13.356 -4.513 2.340 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG3 . . . . . . . . . rr_5tww 1
. 2 . 253 . 1 1 6 ARG HH11 H 12.261 -5.290 4.875 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH11 . . . . . . . . . rr_5tww 1
. 2 . 254 . 1 1 6 ARG HH12 H 13.322 -5.039 6.220 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH12 . . . . . . . . . rr_5tww 1
. 2 . 255 . 1 1 6 ARG HH21 H 16.006 -6.775 4.806 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH21 . . . . . . . . . rr_5tww 1
. 2 . 256 . 1 1 6 ARG HH22 H 15.449 -5.881 6.181 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH22 . . . . . . . . . rr_5tww 1
. 2 . 257 . 1 1 6 ARG N N 10.503 -3.176 4.550 . . . 1.0 . . . . . . . . . . . . A . 6 ARG N . . . . . . . . . rr_5tww 1
. 2 . 258 . 1 1 6 ARG NE N 13.887 -6.609 3.477 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NE . . . . . . . . . rr_5tww 1
. 2 . 259 . 1 1 6 ARG NH1 N 13.151 -5.420 5.311 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH1 . . . . . . . . . rr_5tww 1
. 2 . 260 . 1 1 6 ARG NH2 N 15.283 -6.265 5.272 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH2 . . . . . . . . . rr_5tww 1
. 2 . 261 . 1 1 6 ARG O O 12.597 -1.237 2.687 . . . 1.0 . . . . . . . . . . . . A . 6 ARG O . . . . . . . . . rr_5tww 1
. 2 . 262 . 1 1 7 ALA C C 10.507 0.906 2.207 . . . 1.0 . . . . . . . . . . . . A . 7 ALA C . . . . . . . . . rr_5tww 1
. 2 . 263 . 1 1 7 ALA CA C 10.361 -0.328 1.322 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 264 . 1 1 7 ALA CB C 9.044 -0.280 0.562 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 265 . 1 1 7 ALA H H 9.660 -2.136 2.168 . . . 1.0 . . . . . . . . . . . . A . 7 ALA H . . . . . . . . . rr_5tww 1
. 2 . 266 . 1 1 7 ALA HA H 11.164 -0.336 0.600 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 267 . 1 1 7 ALA HB1 H 8.917 -1.197 0.005 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 268 . 1 1 7 ALA HB2 H 9.052 0.557 -0.120 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 269 . 1 1 7 ALA HB3 H 8.229 -0.167 1.261 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 270 . 1 1 7 ALA N N 10.447 -1.556 2.103 . . . 1.0 . . . . . . . . . . . . A . 7 ALA N . . . . . . . . . rr_5tww 1
. 2 . 271 . 1 1 7 ALA O O 11.282 1.813 1.900 . . . 1.0 . . . . . . . . . . . . A . 7 ALA O . . . . . . . . . rr_5tww 1
. 2 . 272 . 1 1 8 ALA C C 11.214 2.293 4.758 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_5tww 1
. 2 . 273 . 1 1 8 ALA CA C 9.802 2.064 4.229 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 274 . 1 1 8 ALA CB C 8.835 1.838 5.382 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 275 . 1 1 8 ALA H H 9.156 0.186 3.493 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_5tww 1
. 2 . 276 . 1 1 8 ALA HA H 9.483 2.946 3.693 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 277 . 1 1 8 ALA HB1 H 8.643 2.777 5.879 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 278 . 1 1 8 ALA HB2 H 9.268 1.140 6.083 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 279 . 1 1 8 ALA HB3 H 7.908 1.437 5.000 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 280 . 1 1 8 ALA N N 9.757 0.937 3.304 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_5tww 1
. 2 . 281 . 1 1 8 ALA O O 11.634 3.432 4.960 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_5tww 1
. 2 . 282 . 1 1 9 ARG C C 14.196 2.074 4.528 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . rr_5tww 1
. 2 . 283 . 1 1 9 ARG CA C 13.309 1.290 5.488 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . rr_5tww 1
. 2 . 284 . 1 1 9 ARG CB C 13.883 -0.111 5.708 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . rr_5tww 1
. 2 . 285 . 1 1 9 ARG CD C 15.657 -1.403 6.933 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . rr_5tww 1
. 2 . 286 . 1 1 9 ARG CG C 15.320 -0.112 6.203 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . rr_5tww 1
. 2 . 287 . 1 1 9 ARG CZ C 14.782 -2.742 8.808 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . rr_5tww 1
. 2 . 288 . 1 1 9 ARG H H 11.554 0.323 4.802 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . rr_5tww 1
. 2 . 289 . 1 1 9 ARG HA H 13.278 1.809 6.431 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . rr_5tww 1
. 2 . 290 . 1 1 9 ARG HB2 H 13.275 -0.626 6.437 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . rr_5tww 1
. 2 . 291 . 1 1 9 ARG HB3 H 13.846 -0.654 4.775 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . rr_5tww 1
. 2 . 292 . 1 1 9 ARG HD2 H 15.546 -2.229 6.247 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . rr_5tww 1
. 2 . 293 . 1 1 9 ARG HD3 H 16.681 -1.353 7.272 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . rr_5tww 1
. 2 . 294 . 1 1 9 ARG HE H 14.171 -0.902 8.333 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HE . . . . . . . . . rr_5tww 1
. 2 . 295 . 1 1 9 ARG HG2 H 15.983 -0.006 5.357 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . rr_5tww 1
. 2 . 296 . 1 1 9 ARG HG3 H 15.459 0.720 6.879 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . rr_5tww 1
. 2 . 297 . 1 1 9 ARG HH11 H 16.222 -3.659 7.724 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . rr_5tww 1
. 2 . 298 . 1 1 9 ARG HH12 H 15.593 -4.578 9.049 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . rr_5tww 1
. 2 . 299 . 1 1 9 ARG HH21 H 13.341 -2.111 10.077 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . rr_5tww 1
. 2 . 300 . 1 1 9 ARG HH22 H 13.957 -3.700 10.384 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . rr_5tww 1
. 2 . 301 . 1 1 9 ARG N N 11.943 1.204 4.982 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . rr_5tww 1
. 2 . 302 . 1 1 9 ARG NE N 14.786 -1.624 8.085 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . rr_5tww 1
. 2 . 303 . 1 1 9 ARG NH1 N 15.600 -3.741 8.501 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . rr_5tww 1
. 2 . 304 . 1 1 9 ARG NH2 N 13.959 -2.861 9.841 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . rr_5tww 1
. 2 . 305 . 1 1 9 ARG O O 14.890 3.008 4.928 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . rr_5tww 1
. 2 . 306 . 1 1 10 ALA C C 14.641 3.835 2.156 . . . 1.0 . . . . . . . . . . . . A . 10 ALA C . . . . . . . . . rr_5tww 1
. 2 . 307 . 1 1 10 ALA CA C 14.965 2.346 2.237 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 308 . 1 1 10 ALA CB C 14.742 1.683 0.886 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 309 . 1 1 10 ALA H H 13.591 0.934 3.010 . . . 1.0 . . . . . . . . . . . . A . 10 ALA H . . . . . . . . . rr_5tww 1
. 2 . 310 . 1 1 10 ALA HA H 16.006 2.229 2.500 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 311 . 1 1 10 ALA HB1 H 14.363 0.683 1.035 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 312 . 1 1 10 ALA HB2 H 15.678 1.637 0.349 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 313 . 1 1 10 ALA HB3 H 14.027 2.258 0.316 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 314 . 1 1 10 ALA N N 14.166 1.685 3.262 . . . 1.0 . . . . . . . . . . . . A . 10 ALA N . . . . . . . . . rr_5tww 1
. 2 . 315 . 1 1 10 ALA O O 15.475 4.639 1.741 . . . 1.0 . . . . . . . . . . . . A . 10 ALA O . . . . . . . . . rr_5tww 1
. 2 . 316 . 1 1 11 ALA C C 13.511 6.354 3.738 . . . 1.0 . . . . . . . . . . . . A . 11 ALA C . . . . . . . . . rr_5tww 1
. 2 . 317 . 1 1 11 ALA CA C 12.994 5.589 2.524 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 318 . 1 1 11 ALA CB C 11.476 5.668 2.456 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 319 . 1 1 11 ALA H H 12.803 3.511 2.875 . . . 1.0 . . . . . . . . . . . . A . 11 ALA H . . . . . . . . . rr_5tww 1
. 2 . 320 . 1 1 11 ALA HA H 13.395 6.042 1.629 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 321 . 1 1 11 ALA HB1 H 11.049 4.795 2.927 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 322 . 1 1 11 ALA HB2 H 11.164 5.709 1.423 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 323 . 1 1 11 ALA HB3 H 11.139 6.556 2.969 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 324 . 1 1 11 ALA N N 13.425 4.196 2.555 . . . 1.0 . . . . . . . . . . . . A . 11 ALA N . . . . . . . . . rr_5tww 1
. 2 . 325 . 1 1 11 ALA O O 14.334 7.261 3.609 . . . 1.0 . . . . . . . . . . . . A . 11 ALA O . . . . . . . . . rr_5tww 1
. 2 . 326 . 1 1 12 ARG C C 14.941 6.555 6.350 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_5tww 1
. 2 . 327 . 1 1 12 ARG CA C 13.430 6.640 6.156 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_5tww 1
. 2 . 328 . 1 1 12 ARG CB C 12.715 6.009 7.352 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_5tww 1
. 2 . 329 . 1 1 12 ARG CD C 11.548 3.806 7.687 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_5tww 1
. 2 . 330 . 1 1 12 ARG CG C 12.877 4.499 7.430 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_5tww 1
. 2 . 331 . 1 1 12 ARG CZ C 10.009 3.424 9.574 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_5tww 1
. 2 . 332 . 1 1 12 ARG H H 12.366 5.258 4.957 . . . 1.0 . . . . . . . . . . . . A . 12 ARG H . . . . . . . . . rr_5tww 1
. 2 . 333 . 1 1 12 ARG HA H 13.148 7.680 6.089 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HA . . . . . . . . . rr_5tww 1
. 2 . 334 . 1 1 12 ARG HB2 H 13.109 6.439 8.261 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB2 . . . . . . . . . rr_5tww 1
. 2 . 335 . 1 1 12 ARG HB3 H 11.661 6.235 7.286 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB3 . . . . . . . . . rr_5tww 1
. 2 . 336 . 1 1 12 ARG HD2 H 10.776 4.317 7.131 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD2 . . . . . . . . . rr_5tww 1
. 2 . 337 . 1 1 12 ARG HD3 H 11.618 2.783 7.347 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD3 . . . . . . . . . rr_5tww 1
. 2 . 338 . 1 1 12 ARG HE H 11.871 4.121 9.740 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HE . . . . . . . . . rr_5tww 1
. 2 . 339 . 1 1 12 ARG HG2 H 13.282 4.142 6.496 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG2 . . . . . . . . . rr_5tww 1
. 2 . 340 . 1 1 12 ARG HG3 H 13.558 4.262 8.235 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG3 . . . . . . . . . rr_5tww 1
. 2 . 341 . 1 1 12 ARG HH11 H 9.238 2.972 7.760 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH11 . . . . . . . . . rr_5tww 1
. 2 . 342 . 1 1 12 ARG HH12 H 8.177 2.710 9.103 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH12 . . . . . . . . . rr_5tww 1
. 2 . 343 . 1 1 12 ARG HH21 H 10.477 3.776 11.508 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH21 . . . . . . . . . rr_5tww 1
. 2 . 344 . 1 1 12 ARG HH22 H 8.880 3.167 11.230 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH22 . . . . . . . . . rr_5tww 1
. 2 . 345 . 1 1 12 ARG N N 13.021 5.986 4.918 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_5tww 1
. 2 . 346 . 1 1 12 ARG NE N 11.192 3.812 9.105 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_5tww 1
. 2 . 347 . 1 1 12 ARG NH1 N 9.064 3.001 8.744 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_5tww 1
. 2 . 348 . 1 1 12 ARG NH2 N 9.769 3.458 10.878 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_5tww 1
. 2 . 349 . 1 1 12 ARG O O 15.562 7.477 6.878 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_5tww 1
. 2 . 350 . 1 1 13 ALA C C 17.725 6.006 4.970 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_5tww 1
. 2 . 351 . 1 1 13 ALA CA C 16.965 5.240 6.045 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_5tww 1
. 2 . 352 . 1 1 13 ALA CB C 17.298 3.757 5.976 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_5tww 1
. 2 . 353 . 1 1 13 ALA H H 14.979 4.744 5.505 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_5tww 1
. 2 . 354 . 1 1 13 ALA HA H 17.268 5.607 7.012 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_5tww 1
. 2 . 355 . 1 1 13 ALA HB1 H 18.342 3.611 6.212 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_5tww 1
. 2 . 356 . 1 1 13 ALA HB2 H 17.099 3.389 4.980 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_5tww 1
. 2 . 357 . 1 1 13 ALA HB3 H 16.690 3.218 6.687 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_5tww 1
. 2 . 358 . 1 1 13 ALA N N 15.527 5.443 5.918 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_5tww 1
. 2 . 359 . 1 1 13 ALA O O 18.424 6.977 5.259 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_5tww 1
. 2 . 360 . 1 1 14 NH2 HN1 H 17.013 4.787 3.576 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN1 . . . . . . . . . rr_5tww 1
. 2 . 361 . 1 1 14 NH2 HN2 H 18.063 6.038 3.012 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN2 . . . . . . . . . rr_5tww 1
. 2 . 362 . 1 1 14 NH2 N N 17.587 5.566 3.727 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 N . . . . . . . . . rr_5tww 1
. 3 . 363 . 1 1 1 ALA C C 6.108 -6.725 6.545 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5tww 1
. 3 . 364 . 1 1 1 ALA CA C 4.634 -6.964 6.883 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 365 . 1 1 1 ALA CB C 4.049 -8.070 6.015 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 366 . 1 1 1 ALA HA H 4.555 -7.265 7.918 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 367 . 1 1 1 ALA HB1 H 2.972 -7.993 6.011 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 368 . 1 1 1 ALA HB2 H 4.339 -9.032 6.413 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 369 . 1 1 1 ALA HB3 H 4.421 -7.971 5.006 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 370 . 1 1 1 ALA N N 3.870 -5.734 6.709 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5tww 1
. 3 . 371 . 1 1 1 ALA O O 6.596 -5.600 6.653 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5tww 1
. 3 . 372 . 1 1 2 ALA C C 8.407 -6.651 4.624 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_5tww 1
. 3 . 373 . 1 1 2 ALA CA C 8.219 -7.643 5.772 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 374 . 1 1 2 ALA CB C 8.795 -9.001 5.399 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 375 . 1 1 2 ALA H H 6.377 -8.647 6.052 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_5tww 1
. 3 . 376 . 1 1 2 ALA HA H 8.750 -7.279 6.640 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 377 . 1 1 2 ALA HB1 H 8.194 -9.781 5.842 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 378 . 1 1 2 ALA HB2 H 9.808 -9.075 5.767 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 379 . 1 1 2 ALA HB3 H 8.793 -9.110 4.325 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 380 . 1 1 2 ALA N N 6.812 -7.772 6.128 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_5tww 1
. 3 . 381 . 1 1 2 ALA O O 9.502 -6.126 4.418 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_5tww 1
. 3 . 382 . 1 1 3 ALA C C 7.405 -4.025 3.210 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5tww 1
. 3 . 383 . 1 1 3 ALA CA C 7.381 -5.477 2.746 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 384 . 1 1 3 ALA CB C 6.196 -5.715 1.823 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 385 . 1 1 3 ALA H H 6.489 -6.851 4.085 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5tww 1
. 3 . 386 . 1 1 3 ALA HA H 8.282 -5.678 2.192 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 387 . 1 1 3 ALA HB1 H 5.937 -4.793 1.324 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 388 . 1 1 3 ALA HB2 H 5.352 -6.060 2.402 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 389 . 1 1 3 ALA HB3 H 6.457 -6.462 1.087 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 390 . 1 1 3 ALA N N 7.333 -6.401 3.876 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5tww 1
. 3 . 391 . 1 1 3 ALA O O 8.409 -3.329 3.055 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5tww 1
. 3 . 392 . 1 1 4 UN1 C1 C 3.136 -3.753 5.563 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5tww 1
. 3 . 393 . 1 1 4 UN1 C1' C 3.977 -5.006 5.609 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5tww 1
. 3 . 394 . 1 1 4 UN1 C3 C 7.401 -1.803 5.078 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5tww 1
. 3 . 395 . 1 1 4 UN1 C4 C 6.172 -2.200 4.264 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5tww 1
. 3 . 396 . 1 1 4 UN1 C5 C 4.912 -2.028 5.122 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5tww 1
. 3 . 397 . 1 1 4 UN1 C6 C 3.674 -2.728 4.574 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5tww 1
. 3 . 398 . 1 1 4 UN1 H1C1 H 2.131 -4.024 5.286 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5tww 1
. 3 . 399 . 1 1 4 UN1 H1C2 H 3.127 -3.311 6.548 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5tww 1
. 3 . 400 . 1 1 4 UN1 H4 H 6.102 -1.550 3.404 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5tww 1
. 3 . 401 . 1 1 4 UN1 H4N1 H 5.531 -4.181 3.865 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5tww 1
. 3 . 402 . 1 1 4 UN1 H5C1 H 4.692 -0.973 5.204 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5tww 1
. 3 . 403 . 1 1 4 UN1 H5C2 H 5.111 -2.418 6.109 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5tww 1
. 3 . 404 . 1 1 4 UN1 H6C1 H 3.930 -3.228 3.652 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5tww 1
. 3 . 405 . 1 1 4 UN1 H6C2 H 2.909 -1.990 4.385 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5tww 1
. 3 . 406 . 1 1 4 UN1 N4 N 6.291 -3.574 3.776 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5tww 1
. 3 . 407 . 1 1 4 UN1 O1' O 4.711 -5.312 4.672 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5tww 1
. 3 . 408 . 1 1 4 UN1 O58 O 7.790 -0.636 5.108 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5tww 1
. 3 . 409 . 1 1 5 ALA C C 10.377 -2.129 5.686 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_5tww 1
. 3 . 410 . 1 1 5 ALA CA C 9.192 -2.546 6.551 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 411 . 1 1 5 ALA CB C 9.537 -3.789 7.358 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 412 . 1 1 5 ALA H H 7.650 -3.696 5.672 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_5tww 1
. 3 . 413 . 1 1 5 ALA HA H 8.965 -1.748 7.243 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 414 . 1 1 5 ALA HB1 H 8.659 -4.128 7.888 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 415 . 1 1 5 ALA HB2 H 10.317 -3.554 8.066 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 416 . 1 1 5 ALA HB3 H 9.878 -4.567 6.691 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 417 . 1 1 5 ALA N N 8.008 -2.786 5.737 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_5tww 1
. 3 . 418 . 1 1 5 ALA O O 10.952 -1.058 5.879 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_5tww 1
. 3 . 419 . 1 1 6 ARG C C 11.602 -1.431 3.032 . . . 1.0 . . . . . . . . . . . . A . 6 ARG C . . . . . . . . . rr_5tww 1
. 3 . 420 . 1 1 6 ARG CA C 11.854 -2.702 3.839 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CA . . . . . . . . . rr_5tww 1
. 3 . 421 . 1 1 6 ARG CB C 12.088 -3.886 2.896 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CB . . . . . . . . . rr_5tww 1
. 3 . 422 . 1 1 6 ARG CD C 14.551 -3.528 2.544 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CD . . . . . . . . . rr_5tww 1
. 3 . 423 . 1 1 6 ARG CG C 13.476 -4.494 3.016 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CG . . . . . . . . . rr_5tww 1
. 3 . 424 . 1 1 6 ARG CZ C 16.498 -3.975 3.987 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CZ . . . . . . . . . rr_5tww 1
. 3 . 425 . 1 1 6 ARG H H 10.240 -3.822 4.629 . . . 1.0 . . . . . . . . . . . . A . 6 ARG H . . . . . . . . . rr_5tww 1
. 3 . 426 . 1 1 6 ARG HA H 12.736 -2.559 4.446 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HA . . . . . . . . . rr_5tww 1
. 3 . 427 . 1 1 6 ARG HB2 H 11.362 -4.654 3.115 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB2 . . . . . . . . . rr_5tww 1
. 3 . 428 . 1 1 6 ARG HB3 H 11.952 -3.554 1.876 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB3 . . . . . . . . . rr_5tww 1
. 3 . 429 . 1 1 6 ARG HD2 H 14.433 -3.370 1.482 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD2 . . . . . . . . . rr_5tww 1
. 3 . 430 . 1 1 6 ARG HD3 H 14.425 -2.589 3.063 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD3 . . . . . . . . . rr_5tww 1
. 3 . 431 . 1 1 6 ARG HE H 16.377 -4.442 2.050 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HE . . . . . . . . . rr_5tww 1
. 3 . 432 . 1 1 6 ARG HG2 H 13.661 -4.745 4.050 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG2 . . . . . . . . . rr_5tww 1
. 3 . 433 . 1 1 6 ARG HG3 H 13.519 -5.389 2.413 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG3 . . . . . . . . . rr_5tww 1
. 3 . 434 . 1 1 6 ARG HH11 H 14.951 -3.071 4.925 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH11 . . . . . . . . . rr_5tww 1
. 3 . 435 . 1 1 6 ARG HH12 H 16.334 -3.393 5.916 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH12 . . . . . . . . . rr_5tww 1
. 3 . 436 . 1 1 6 ARG HH21 H 18.197 -4.865 3.352 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH21 . . . . . . . . . rr_5tww 1
. 3 . 437 . 1 1 6 ARG HH22 H 18.177 -4.411 5.023 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH22 . . . . . . . . . rr_5tww 1
. 3 . 438 . 1 1 6 ARG N N 10.737 -2.983 4.734 . . . 1.0 . . . . . . . . . . . . A . 6 ARG N . . . . . . . . . rr_5tww 1
. 3 . 439 . 1 1 6 ARG NE N 15.896 -4.036 2.801 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NE . . . . . . . . . rr_5tww 1
. 3 . 440 . 1 1 6 ARG NH1 N 15.876 -3.435 5.028 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH1 . . . . . . . . . rr_5tww 1
. 3 . 441 . 1 1 6 ARG NH2 N 17.725 -4.457 4.132 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH2 . . . . . . . . . rr_5tww 1
. 3 . 442 . 1 1 6 ARG O O 12.539 -0.730 2.650 . . . 1.0 . . . . . . . . . . . . A . 6 ARG O . . . . . . . . . rr_5tww 1
. 3 . 443 . 1 1 7 ALA C C 10.191 1.318 2.819 . . . 1.0 . . . . . . . . . . . . A . 7 ALA C . . . . . . . . . rr_5tww 1
. 3 . 444 . 1 1 7 ALA CA C 9.955 0.045 2.014 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 445 . 1 1 7 ALA CB C 8.498 -0.046 1.585 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 446 . 1 1 7 ALA H H 9.627 -1.738 3.106 . . . 1.0 . . . . . . . . . . . . A . 7 ALA H . . . . . . . . . rr_5tww 1
. 3 . 447 . 1 1 7 ALA HA H 10.565 0.075 1.123 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 448 . 1 1 7 ALA HB1 H 8.193 0.892 1.145 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 449 . 1 1 7 ALA HB2 H 7.882 -0.256 2.447 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 450 . 1 1 7 ALA HB3 H 8.384 -0.838 0.860 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 451 . 1 1 7 ALA N N 10.330 -1.140 2.776 . . . 1.0 . . . . . . . . . . . . A . 7 ALA N . . . . . . . . . rr_5tww 1
. 3 . 452 . 1 1 7 ALA O O 10.719 2.303 2.301 . . . 1.0 . . . . . . . . . . . . A . 7 ALA O . . . . . . . . . rr_5tww 1
. 3 . 453 . 1 1 8 ALA C C 11.392 2.556 5.473 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_5tww 1
. 3 . 454 . 1 1 8 ALA CA C 9.959 2.448 4.963 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 455 . 1 1 8 ALA CB C 8.987 2.365 6.130 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 456 . 1 1 8 ALA H H 9.377 0.480 4.441 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_5tww 1
. 3 . 457 . 1 1 8 ALA HA H 9.723 3.334 4.392 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 458 . 1 1 8 ALA HB1 H 9.186 1.470 6.701 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 459 . 1 1 8 ALA HB2 H 7.975 2.335 5.755 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 460 . 1 1 8 ALA HB3 H 9.111 3.231 6.764 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 461 . 1 1 8 ALA N N 9.794 1.293 4.087 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_5tww 1
. 3 . 462 . 1 1 8 ALA O O 11.907 3.656 5.676 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_5tww 1
. 3 . 463 . 1 1 9 ARG C C 14.370 1.936 5.135 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . rr_5tww 1
. 3 . 464 . 1 1 9 ARG CA C 13.404 1.379 6.174 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . rr_5tww 1
. 3 . 465 . 1 1 9 ARG CB C 13.803 -0.050 6.547 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . rr_5tww 1
. 3 . 466 . 1 1 9 ARG CD C 14.885 0.235 8.797 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . rr_5tww 1
. 3 . 467 . 1 1 9 ARG CG C 15.099 -0.132 7.337 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . rr_5tww 1
. 3 . 468 . 1 1 9 ARG CZ C 16.912 1.569 9.227 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . rr_5tww 1
. 3 . 469 . 1 1 9 ARG H H 11.567 0.565 5.506 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . rr_5tww 1
. 3 . 470 . 1 1 9 ARG HA H 13.451 1.997 7.056 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . rr_5tww 1
. 3 . 471 . 1 1 9 ARG HB2 H 13.015 -0.488 7.141 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . rr_5tww 1
. 3 . 472 . 1 1 9 ARG HB3 H 13.922 -0.626 5.641 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . rr_5tww 1
. 3 . 473 . 1 1 9 ARG HD2 H 14.261 1.114 8.846 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . rr_5tww 1
. 3 . 474 . 1 1 9 ARG HD3 H 14.389 -0.587 9.292 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . rr_5tww 1
. 3 . 475 . 1 1 9 ARG HE H 16.440 -0.129 10.164 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HE . . . . . . . . . rr_5tww 1
. 3 . 476 . 1 1 9 ARG HG2 H 15.480 -1.140 7.282 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . rr_5tww 1
. 3 . 477 . 1 1 9 ARG HG3 H 15.816 0.550 6.905 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . rr_5tww 1
. 3 . 478 . 1 1 9 ARG HH11 H 15.689 2.336 7.810 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . rr_5tww 1
. 3 . 479 . 1 1 9 ARG HH12 H 17.123 3.252 8.127 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . rr_5tww 1
. 3 . 480 . 1 1 9 ARG HH21 H 18.328 1.075 10.582 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . rr_5tww 1
. 3 . 481 . 1 1 9 ARG HH22 H 18.623 2.536 9.700 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . rr_5tww 1
. 3 . 482 . 1 1 9 ARG N N 12.031 1.410 5.683 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . rr_5tww 1
. 3 . 483 . 1 1 9 ARG NE N 16.147 0.510 9.481 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . rr_5tww 1
. 3 . 484 . 1 1 9 ARG NH1 N 16.544 2.459 8.313 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . rr_5tww 1
. 3 . 485 . 1 1 9 ARG NH2 N 18.047 1.741 9.891 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . rr_5tww 1
. 3 . 486 . 1 1 9 ARG O O 15.267 2.715 5.460 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . rr_5tww 1
. 3 . 487 . 1 1 10 ALA C C 14.704 3.420 2.400 . . . 1.0 . . . . . . . . . . . . A . 10 ALA C . . . . . . . . . rr_5tww 1
. 3 . 488 . 1 1 10 ALA CA C 15.036 1.985 2.796 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 489 . 1 1 10 ALA CB C 14.899 1.059 1.597 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 490 . 1 1 10 ALA H H 13.450 0.908 3.695 . . . 1.0 . . . . . . . . . . . . A . 10 ALA H . . . . . . . . . rr_5tww 1
. 3 . 491 . 1 1 10 ALA HA H 16.060 1.944 3.137 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 492 . 1 1 10 ALA HB1 H 15.287 1.549 0.717 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 493 . 1 1 10 ALA HB2 H 13.857 0.819 1.445 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 494 . 1 1 10 ALA HB3 H 15.455 0.151 1.778 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 495 . 1 1 10 ALA N N 14.181 1.530 3.887 . . . 1.0 . . . . . . . . . . . . A . 10 ALA N . . . . . . . . . rr_5tww 1
. 3 . 496 . 1 1 10 ALA O O 15.596 4.215 2.106 . . . 1.0 . . . . . . . . . . . . A . 10 ALA O . . . . . . . . . rr_5tww 1
. 3 . 497 . 1 1 11 ALA C C 13.390 6.105 3.085 . . . 1.0 . . . . . . . . . . . . A . 11 ALA C . . . . . . . . . rr_5tww 1
. 3 . 498 . 1 1 11 ALA CA C 12.966 5.083 2.036 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 499 . 1 1 11 ALA CB C 11.455 5.102 1.858 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 500 . 1 1 11 ALA H H 12.751 3.067 2.640 . . . 1.0 . . . . . . . . . . . . A . 11 ALA H . . . . . . . . . rr_5tww 1
. 3 . 501 . 1 1 11 ALA HA H 13.419 5.344 1.090 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 502 . 1 1 11 ALA HB1 H 11.178 4.431 1.058 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 503 . 1 1 11 ALA HB2 H 11.134 6.104 1.615 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 504 . 1 1 11 ALA HB3 H 10.981 4.785 2.775 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 505 . 1 1 11 ALA N N 13.415 3.744 2.395 . . . 1.0 . . . . . . . . . . . . A . 11 ALA N . . . . . . . . . rr_5tww 1
. 3 . 506 . 1 1 11 ALA O O 14.066 7.086 2.774 . . . 1.0 . . . . . . . . . . . . A . 11 ALA O . . . . . . . . . rr_5tww 1
. 3 . 507 . 1 1 12 ARG C C 14.842 6.846 5.615 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_5tww 1
. 3 . 508 . 1 1 12 ARG CA C 13.331 6.767 5.426 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_5tww 1
. 3 . 509 . 1 1 12 ARG CB C 12.667 6.299 6.723 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_5tww 1
. 3 . 510 . 1 1 12 ARG CD C 11.790 7.215 8.895 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_5tww 1
. 3 . 511 . 1 1 12 ARG CG C 12.951 7.202 7.912 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_5tww 1
. 3 . 512 . 1 1 12 ARG CZ C 11.942 5.098 10.151 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_5tww 1
. 3 . 513 . 1 1 12 ARG H H 12.455 5.068 4.516 . . . 1.0 . . . . . . . . . . . . A . 12 ARG H . . . . . . . . . rr_5tww 1
. 3 . 514 . 1 1 12 ARG HA H 12.959 7.749 5.176 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HA . . . . . . . . . rr_5tww 1
. 3 . 515 . 1 1 12 ARG HB2 H 11.598 6.261 6.573 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB2 . . . . . . . . . rr_5tww 1
. 3 . 516 . 1 1 12 ARG HB3 H 13.024 5.307 6.959 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB3 . . . . . . . . . rr_5tww 1
. 3 . 517 . 1 1 12 ARG HD2 H 11.598 8.235 9.191 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD2 . . . . . . . . . rr_5tww 1
. 3 . 518 . 1 1 12 ARG HD3 H 10.915 6.813 8.406 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD3 . . . . . . . . . rr_5tww 1
. 3 . 519 . 1 1 12 ARG HE H 12.382 6.900 10.887 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HE . . . . . . . . . rr_5tww 1
. 3 . 520 . 1 1 12 ARG HG2 H 13.834 6.846 8.420 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG2 . . . . . . . . . rr_5tww 1
. 3 . 521 . 1 1 12 ARG HG3 H 13.120 8.208 7.556 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG3 . . . . . . . . . rr_5tww 1
. 3 . 522 . 1 1 12 ARG HH11 H 11.306 4.890 8.242 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH11 . . . . . . . . . rr_5tww 1
. 3 . 523 . 1 1 12 ARG HH12 H 11.428 3.420 9.147 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH12 . . . . . . . . . rr_5tww 1
. 3 . 524 . 1 1 12 ARG HH21 H 12.541 4.966 12.076 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH21 . . . . . . . . . rr_5tww 1
. 3 . 525 . 1 1 12 ARG HH22 H 12.128 3.462 11.322 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH22 . . . . . . . . . rr_5tww 1
. 3 . 526 . 1 1 12 ARG N N 12.991 5.867 4.330 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_5tww 1
. 3 . 527 . 1 1 12 ARG NE N 12.074 6.422 10.089 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_5tww 1
. 3 . 528 . 1 1 12 ARG NH1 N 11.524 4.414 9.092 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_5tww 1
. 3 . 529 . 1 1 12 ARG NH2 N 12.227 4.456 11.275 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_5tww 1
. 3 . 530 . 1 1 12 ARG O O 15.373 7.880 6.022 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_5tww 1
. 3 . 531 . 1 1 13 ALA C C 17.652 6.744 4.573 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_5tww 1
. 3 . 532 . 1 1 13 ALA CA C 16.980 5.695 5.452 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_5tww 1
. 3 . 533 . 1 1 13 ALA CB C 17.491 4.304 5.105 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_5tww 1
. 3 . 534 . 1 1 13 ALA H H 15.050 4.956 4.996 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_5tww 1
. 3 . 535 . 1 1 13 ALA HA H 17.225 5.895 6.483 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_5tww 1
. 3 . 536 . 1 1 13 ALA HB1 H 17.403 3.662 5.969 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_5tww 1
. 3 . 537 . 1 1 13 ALA HB2 H 18.527 4.366 4.806 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_5tww 1
. 3 . 538 . 1 1 13 ALA HB3 H 16.905 3.898 4.293 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_5tww 1
. 3 . 539 . 1 1 13 ALA N N 15.530 5.749 5.316 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_5tww 1
. 3 . 540 . 1 1 13 ALA O O 18.077 7.793 5.055 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_5tww 1
. 3 . 541 . 1 1 14 NH2 HN1 H 17.383 5.603 2.971 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN1 . . . . . . . . . rr_5tww 1
. 3 . 542 . 1 1 14 NH2 HN2 H 18.171 7.114 2.691 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN2 . . . . . . . . . rr_5tww 1
. 3 . 543 . 1 1 14 NH2 N N 17.745 6.458 3.281 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 N . . . . . . . . . rr_5tww 1
. 4 . 544 . 1 1 1 ALA C C 5.881 -6.469 5.951 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5tww 1
. 4 . 545 . 1 1 1 ALA CA C 4.356 -6.522 6.050 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 546 . 1 1 1 ALA CB C 3.782 -7.667 5.225 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 547 . 1 1 1 ALA HA H 4.075 -6.672 7.083 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 548 . 1 1 1 ALA HB1 H 4.325 -7.747 4.294 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 549 . 1 1 1 ALA HB2 H 2.740 -7.475 5.019 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 550 . 1 1 1 ALA HB3 H 3.876 -8.591 5.776 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 551 . 1 1 1 ALA N N 3.791 -5.258 5.608 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5tww 1
. 4 . 552 . 1 1 1 ALA O O 6.486 -5.436 6.241 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5tww 1
. 4 . 553 . 1 1 2 ALA C C 8.442 -6.483 4.467 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_5tww 1
. 4 . 554 . 1 1 2 ALA CA C 7.957 -7.600 5.392 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 555 . 1 1 2 ALA CB C 8.407 -8.955 4.867 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 556 . 1 1 2 ALA H H 5.987 -8.363 5.302 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_5tww 1
. 4 . 557 . 1 1 2 ALA HA H 8.390 -7.456 6.371 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 558 . 1 1 2 ALA HB1 H 7.789 -9.240 4.029 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 559 . 1 1 2 ALA HB2 H 8.313 -9.693 5.651 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 560 . 1 1 2 ALA HB3 H 9.437 -8.895 4.551 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 561 . 1 1 2 ALA N N 6.507 -7.566 5.531 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_5tww 1
. 4 . 562 . 1 1 2 ALA O O 9.600 -6.071 4.529 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_5tww 1
. 4 . 563 . 1 1 3 ALA C C 7.648 -3.553 3.289 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5tww 1
. 4 . 564 . 1 1 3 ALA CA C 7.878 -4.930 2.673 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 565 . 1 1 3 ALA CB C 7.068 -5.079 1.394 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 566 . 1 1 3 ALA H H 6.637 -6.365 3.606 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5tww 1
. 4 . 567 . 1 1 3 ALA HA H 8.922 -5.026 2.421 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 568 . 1 1 3 ALA HB1 H 7.452 -4.404 0.644 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 569 . 1 1 3 ALA HB2 H 6.033 -4.843 1.594 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 570 . 1 1 3 ALA HB3 H 7.143 -6.095 1.037 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 571 . 1 1 3 ALA N N 7.544 -5.996 3.610 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5tww 1
. 4 . 572 . 1 1 3 ALA O O 8.436 -2.631 3.080 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5tww 1
. 4 . 573 . 1 1 4 UN1 C1 C 2.669 -3.143 5.832 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5tww 1
. 4 . 574 . 1 1 4 UN1 C1' C 3.183 -4.429 6.444 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5tww 1
. 4 . 575 . 1 1 4 UN1 C3 C 7.437 -1.608 5.466 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5tww 1
. 4 . 576 . 1 1 4 UN1 C4 C 6.236 -2.148 4.695 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5tww 1
. 4 . 577 . 1 1 4 UN1 C5 C 5.047 -2.314 5.645 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5tww 1
. 4 . 578 . 1 1 4 UN1 C6 C 3.706 -2.473 4.937 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5tww 1
. 4 . 579 . 1 1 4 UN1 H1C1 H 1.793 -3.367 5.241 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5tww 1
. 4 . 580 . 1 1 4 UN1 H1C2 H 2.403 -2.463 6.628 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5tww 1
. 4 . 581 . 1 1 4 UN1 H4 H 5.973 -1.441 3.922 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5tww 1
. 4 . 582 . 1 1 4 UN1 H4N1 H 5.975 -4.189 4.180 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5tww 1
. 4 . 583 . 1 1 4 UN1 H5C1 H 4.990 -1.446 6.285 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5tww 1
. 4 . 584 . 1 1 4 UN1 H5C2 H 5.214 -3.187 6.257 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5tww 1
. 4 . 585 . 1 1 4 UN1 H6C1 H 3.848 -3.077 4.052 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5tww 1
. 4 . 586 . 1 1 4 UN1 H6C2 H 3.343 -1.497 4.653 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5tww 1
. 4 . 587 . 1 1 4 UN1 N4 N 6.564 -3.418 4.050 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5tww 1
. 4 . 588 . 1 1 4 UN1 O1' O 3.049 -4.661 7.646 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5tww 1
. 4 . 589 . 1 1 4 UN1 O58 O 7.715 -0.409 5.445 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5tww 1
. 4 . 590 . 1 1 5 ALA C C 10.563 -2.062 6.041 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_5tww 1
. 4 . 591 . 1 1 5 ALA CA C 9.319 -2.124 6.922 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 592 . 1 1 5 ALA CB C 9.531 -3.100 8.070 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 593 . 1 1 5 ALA H H 7.874 -3.447 6.121 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_5tww 1
. 4 . 594 . 1 1 5 ALA HA H 9.138 -1.145 7.341 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 595 . 1 1 5 ALA HB1 H 9.030 -2.731 8.952 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 596 . 1 1 5 ALA HB2 H 10.588 -3.197 8.270 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 597 . 1 1 5 ALA HB3 H 9.125 -4.064 7.801 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 598 . 1 1 5 ALA N N 8.146 -2.505 6.145 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_5tww 1
. 4 . 599 . 1 1 5 ALA O O 11.371 -1.140 6.156 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_5tww 1
. 4 . 600 . 1 1 6 ARG C C 11.955 -1.827 3.427 . . . 1.0 . . . . . . . . . . . . A . 6 ARG C . . . . . . . . . rr_5tww 1
. 4 . 601 . 1 1 6 ARG CA C 11.854 -3.105 4.258 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CA . . . . . . . . . rr_5tww 1
. 4 . 602 . 1 1 6 ARG CB C 11.741 -4.327 3.340 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CB . . . . . . . . . rr_5tww 1
. 4 . 603 . 1 1 6 ARG CD C 14.175 -4.263 2.695 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CD . . . . . . . . . rr_5tww 1
. 4 . 604 . 1 1 6 ARG CG C 12.741 -4.335 2.193 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CG . . . . . . . . . rr_5tww 1
. 4 . 605 . 1 1 6 ARG CZ C 15.289 -3.539 0.620 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CZ . . . . . . . . . rr_5tww 1
. 4 . 606 . 1 1 6 ARG H H 10.031 -3.754 5.117 . . . 1.0 . . . . . . . . . . . . A . 6 ARG H . . . . . . . . . rr_5tww 1
. 4 . 607 . 1 1 6 ARG HA H 12.745 -3.199 4.861 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HA . . . . . . . . . rr_5tww 1
. 4 . 608 . 1 1 6 ARG HB2 H 11.898 -5.219 3.929 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB2 . . . . . . . . . rr_5tww 1
. 4 . 609 . 1 1 6 ARG HB3 H 10.746 -4.355 2.921 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB3 . . . . . . . . . rr_5tww 1
. 4 . 610 . 1 1 6 ARG HD2 H 14.168 -3.928 3.722 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD2 . . . . . . . . . rr_5tww 1
. 4 . 611 . 1 1 6 ARG HD3 H 14.611 -5.250 2.643 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD3 . . . . . . . . . rr_5tww 1
. 4 . 612 . 1 1 6 ARG HE H 15.322 -2.537 2.346 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HE . . . . . . . . . rr_5tww 1
. 4 . 613 . 1 1 6 ARG HG2 H 12.616 -5.246 1.626 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG2 . . . . . . . . . rr_5tww 1
. 4 . 614 . 1 1 6 ARG HG3 H 12.549 -3.484 1.556 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG3 . . . . . . . . . rr_5tww 1
. 4 . 615 . 1 1 6 ARG HH11 H 14.292 -5.293 0.468 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH11 . . . . . . . . . rr_5tww 1
. 4 . 616 . 1 1 6 ARG HH12 H 15.082 -4.761 -0.978 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH12 . . . . . . . . . rr_5tww 1
. 4 . 617 . 1 1 6 ARG HH21 H 16.362 -1.835 0.444 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH21 . . . . . . . . . rr_5tww 1
. 4 . 618 . 1 1 6 ARG HH22 H 16.259 -2.799 -0.991 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH22 . . . . . . . . . rr_5tww 1
. 4 . 619 . 1 1 6 ARG N N 10.710 -3.048 5.161 . . . 1.0 . . . . . . . . . . . . A . 6 ARG N . . . . . . . . . rr_5tww 1
. 4 . 620 . 1 1 6 ARG NE N 14.986 -3.343 1.901 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NE . . . . . . . . . rr_5tww 1
. 4 . 621 . 1 1 6 ARG NH1 N 14.852 -4.620 -0.015 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH1 . . . . . . . . . rr_5tww 1
. 4 . 622 . 1 1 6 ARG NH2 N 16.030 -2.651 -0.029 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH2 . . . . . . . . . rr_5tww 1
. 4 . 623 . 1 1 6 ARG O O 13.036 -1.257 3.275 . . . 1.0 . . . . . . . . . . . . A . 6 ARG O . . . . . . . . . rr_5tww 1
. 4 . 624 . 1 1 7 ALA C C 10.736 1.077 2.947 . . . 1.0 . . . . . . . . . . . . A . 7 ALA C . . . . . . . . . rr_5tww 1
. 4 . 625 . 1 1 7 ALA CA C 10.784 -0.176 2.078 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 626 . 1 1 7 ALA CB C 9.588 -0.213 1.138 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 627 . 1 1 7 ALA H H 9.993 -1.881 3.050 . . . 1.0 . . . . . . . . . . . . A . 7 ALA H . . . . . . . . . rr_5tww 1
. 4 . 628 . 1 1 7 ALA HA H 11.681 -0.151 1.477 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 629 . 1 1 7 ALA HB1 H 9.741 0.489 0.333 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 630 . 1 1 7 ALA HB2 H 8.694 0.052 1.683 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 631 . 1 1 7 ALA HB3 H 9.480 -1.208 0.733 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 632 . 1 1 7 ALA N N 10.823 -1.384 2.893 . . . 1.0 . . . . . . . . . . . . A . 7 ALA N . . . . . . . . . rr_5tww 1
. 4 . 633 . 1 1 7 ALA O O 11.175 2.149 2.530 . . . 1.0 . . . . . . . . . . . . A . 7 ALA O . . . . . . . . . rr_5tww 1
. 4 . 634 . 1 1 8 ALA C C 11.470 2.558 5.505 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_5tww 1
. 4 . 635 . 1 1 8 ALA CA C 10.093 2.061 5.077 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 636 . 1 1 8 ALA CB C 9.272 1.668 6.295 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 637 . 1 1 8 ALA H H 9.863 0.059 4.431 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_5tww 1
. 4 . 638 . 1 1 8 ALA HA H 9.576 2.861 4.568 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 639 . 1 1 8 ALA HB1 H 9.468 2.360 7.101 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 640 . 1 1 8 ALA HB2 H 9.542 0.669 6.605 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 641 . 1 1 8 ALA HB3 H 8.221 1.695 6.046 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 642 . 1 1 8 ALA N N 10.198 0.937 4.154 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_5tww 1
. 4 . 643 . 1 1 8 ALA O O 11.807 3.725 5.309 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_5tww 1
. 4 . 644 . 1 1 9 ARG C C 14.546 2.232 5.376 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . rr_5tww 1
. 4 . 645 . 1 1 9 ARG CA C 13.599 2.021 6.553 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . rr_5tww 1
. 4 . 646 . 1 1 9 ARG CB C 14.149 0.932 7.477 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . rr_5tww 1
. 4 . 647 . 1 1 9 ARG CD C 15.647 -0.985 6.835 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . rr_5tww 1
. 4 . 648 . 1 1 9 ARG CG C 14.228 -0.439 6.823 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . rr_5tww 1
. 4 . 649 . 1 1 9 ARG CZ C 17.685 -0.729 5.473 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . rr_5tww 1
. 4 . 650 . 1 1 9 ARG H H 11.935 0.752 6.226 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . rr_5tww 1
. 4 . 651 . 1 1 9 ARG HA H 13.524 2.944 7.107 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . rr_5tww 1
. 4 . 652 . 1 1 9 ARG HB2 H 15.142 1.215 7.795 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . rr_5tww 1
. 4 . 653 . 1 1 9 ARG HB3 H 13.510 0.857 8.344 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . rr_5tww 1
. 4 . 654 . 1 1 9 ARG HD2 H 16.182 -0.542 7.662 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . rr_5tww 1
. 4 . 655 . 1 1 9 ARG HD3 H 15.606 -2.056 6.966 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . rr_5tww 1
. 4 . 656 . 1 1 9 ARG HE H 15.824 -0.439 4.813 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HE . . . . . . . . . rr_5tww 1
. 4 . 657 . 1 1 9 ARG HG2 H 13.587 -1.121 7.361 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . rr_5tww 1
. 4 . 658 . 1 1 9 ARG HG3 H 13.892 -0.359 5.799 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . rr_5tww 1
. 4 . 659 . 1 1 9 ARG HH11 H 18.022 -1.277 7.391 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . rr_5tww 1
. 4 . 660 . 1 1 9 ARG HH12 H 19.438 -1.090 6.412 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . rr_5tww 1
. 4 . 661 . 1 1 9 ARG HH21 H 17.686 -0.193 3.524 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . rr_5tww 1
. 4 . 662 . 1 1 9 ARG HH22 H 19.248 -0.475 4.217 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . rr_5tww 1
. 4 . 663 . 1 1 9 ARG N N 12.260 1.667 6.094 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . rr_5tww 1
. 4 . 664 . 1 1 9 ARG NE N 16.360 -0.685 5.595 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . rr_5tww 1
. 4 . 665 . 1 1 9 ARG NH1 N 18.444 -1.059 6.511 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . rr_5tww 1
. 4 . 666 . 1 1 9 ARG NH2 N 18.253 -0.442 4.309 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . rr_5tww 1
. 4 . 667 . 1 1 9 ARG O O 15.475 3.035 5.452 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . rr_5tww 1
. 4 . 668 . 1 1 10 ALA C C 14.879 2.919 2.357 . . . 1.0 . . . . . . . . . . . . A . 10 ALA C . . . . . . . . . rr_5tww 1
. 4 . 669 . 1 1 10 ALA CA C 15.143 1.614 3.100 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 670 . 1 1 10 ALA CB C 14.910 0.425 2.181 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 671 . 1 1 10 ALA H H 13.552 0.880 4.288 . . . 1.0 . . . . . . . . . . . . A . 10 ALA H . . . . . . . . . rr_5tww 1
. 4 . 672 . 1 1 10 ALA HA H 16.176 1.596 3.417 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 673 . 1 1 10 ALA HB1 H 13.891 0.441 1.823 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 674 . 1 1 10 ALA HB2 H 15.085 -0.491 2.726 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 675 . 1 1 10 ALA HB3 H 15.588 0.480 1.343 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 676 . 1 1 10 ALA N N 14.307 1.505 4.290 . . . 1.0 . . . . . . . . . . . . A . 10 ALA N . . . . . . . . . rr_5tww 1
. 4 . 677 . 1 1 10 ALA O O 15.809 3.588 1.906 . . . 1.0 . . . . . . . . . . . . A . 10 ALA O . . . . . . . . . rr_5tww 1
. 4 . 678 . 1 1 11 ALA C C 13.295 5.709 2.460 . . . 1.0 . . . . . . . . . . . . A . 11 ALA C . . . . . . . . . rr_5tww 1
. 4 . 679 . 1 1 11 ALA CA C 13.219 4.498 1.536 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 680 . 1 1 11 ALA CB C 11.816 4.358 0.963 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 681 . 1 1 11 ALA H H 12.908 2.700 2.608 . . . 1.0 . . . . . . . . . . . . A . 11 ALA H . . . . . . . . . rr_5tww 1
. 4 . 682 . 1 1 11 ALA HA H 13.903 4.644 0.713 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 683 . 1 1 11 ALA HB1 H 11.721 3.400 0.475 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 684 . 1 1 11 ALA HB2 H 11.640 5.147 0.247 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 685 . 1 1 11 ALA HB3 H 11.093 4.429 1.762 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 686 . 1 1 11 ALA N N 13.605 3.275 2.229 . . . 1.0 . . . . . . . . . . . . A . 11 ALA N . . . . . . . . . rr_5tww 1
. 4 . 687 . 1 1 11 ALA O O 13.988 6.683 2.166 . . . 1.0 . . . . . . . . . . . . A . 11 ALA O . . . . . . . . . rr_5tww 1
. 4 . 688 . 1 1 12 ARG C C 13.950 6.963 5.132 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_5tww 1
. 4 . 689 . 1 1 12 ARG CA C 12.564 6.739 4.540 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_5tww 1
. 4 . 690 . 1 1 12 ARG CB C 11.558 6.455 5.657 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_5tww 1
. 4 . 691 . 1 1 12 ARG CD C 9.114 6.973 5.355 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_5tww 1
. 4 . 692 . 1 1 12 ARG CG C 10.216 5.945 5.154 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_5tww 1
. 4 . 693 . 1 1 12 ARG CZ C 7.299 5.917 4.064 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_5tww 1
. 4 . 694 . 1 1 12 ARG H H 12.043 4.843 3.756 . . . 1.0 . . . . . . . . . . . . A . 12 ARG H . . . . . . . . . rr_5tww 1
. 4 . 695 . 1 1 12 ARG HA H 12.264 7.632 4.019 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HA . . . . . . . . . rr_5tww 1
. 4 . 696 . 1 1 12 ARG HB2 H 11.975 5.711 6.320 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB2 . . . . . . . . . rr_5tww 1
. 4 . 697 . 1 1 12 ARG HB3 H 11.388 7.365 6.213 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB3 . . . . . . . . . rr_5tww 1
. 4 . 698 . 1 1 12 ARG HD2 H 8.616 6.770 6.291 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD2 . . . . . . . . . rr_5tww 1
. 4 . 699 . 1 1 12 ARG HD3 H 9.559 7.957 5.390 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD3 . . . . . . . . . rr_5tww 1
. 4 . 700 . 1 1 12 ARG HE H 8.082 7.712 3.679 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HE . . . . . . . . . rr_5tww 1
. 4 . 701 . 1 1 12 ARG HG2 H 10.298 5.723 4.100 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG2 . . . . . . . . . rr_5tww 1
. 4 . 702 . 1 1 12 ARG HG3 H 9.959 5.045 5.693 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG3 . . . . . . . . . rr_5tww 1
. 4 . 703 . 1 1 12 ARG HH11 H 7.980 4.808 5.613 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH11 . . . . . . . . . rr_5tww 1
. 4 . 704 . 1 1 12 ARG HH12 H 6.705 4.088 4.689 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH12 . . . . . . . . . rr_5tww 1
. 4 . 705 . 1 1 12 ARG HH21 H 6.406 6.766 2.462 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH21 . . . . . . . . . rr_5tww 1
. 4 . 706 . 1 1 12 ARG HH22 H 5.811 5.199 2.900 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH22 . . . . . . . . . rr_5tww 1
. 4 . 707 . 1 1 12 ARG N N 12.577 5.644 3.576 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_5tww 1
. 4 . 708 . 1 1 12 ARG NE N 8.128 6.937 4.277 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_5tww 1
. 4 . 709 . 1 1 12 ARG NH1 N 7.331 4.851 4.854 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_5tww 1
. 4 . 710 . 1 1 12 ARG NH2 N 6.434 5.964 3.060 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_5tww 1
. 4 . 711 . 1 1 12 ARG O O 14.457 8.085 5.147 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_5tww 1
. 4 . 712 . 1 1 13 ALA C C 16.969 5.742 5.163 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_5tww 1
. 4 . 713 . 1 1 13 ALA CA C 15.884 5.962 6.212 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_5tww 1
. 4 . 714 . 1 1 13 ALA CB C 16.016 4.944 7.336 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_5tww 1
. 4 . 715 . 1 1 13 ALA H H 14.097 5.025 5.574 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_5tww 1
. 4 . 716 . 1 1 13 ALA HA H 16.004 6.948 6.637 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_5tww 1
. 4 . 717 . 1 1 13 ALA HB1 H 15.041 4.549 7.580 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_5tww 1
. 4 . 718 . 1 1 13 ALA HB2 H 16.440 5.422 8.207 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_5tww 1
. 4 . 719 . 1 1 13 ALA HB3 H 16.662 4.137 7.019 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_5tww 1
. 4 . 720 . 1 1 13 ALA N N 14.555 5.889 5.617 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_5tww 1
. 4 . 721 . 1 1 13 ALA O O 18.067 6.288 5.266 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_5tww 1
. 4 . 722 . 1 1 14 NH2 HN1 H 15.766 4.538 4.134 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN1 . . . . . . . . . rr_5tww 1
. 4 . 723 . 1 1 14 NH2 HN2 H 17.340 4.780 3.462 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN2 . . . . . . . . . rr_5tww 1
. 4 . 724 . 1 1 14 NH2 N N 16.661 4.939 4.151 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 N . . . . . . . . . rr_5tww 1
. 5 . 725 . 1 1 1 ALA C C 6.027 -6.685 6.500 . . . 1.0 . . . . . . . . . . . . A . 1 ALA C . . . . . . . . . rr_5tww 1
. 5 . 726 . 1 1 1 ALA CA C 4.567 -6.836 6.933 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 727 . 1 1 1 ALA CB C 3.825 -7.807 6.024 . . . 1.0 . . . . . . . . . . . . A . 1 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 728 . 1 1 1 ALA HA H 4.537 -7.224 7.942 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 729 . 1 1 1 ALA HB1 H 2.763 -7.728 6.204 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 730 . 1 1 1 ALA HB2 H 4.152 -8.815 6.231 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 731 . 1 1 1 ALA HB3 H 4.034 -7.565 4.993 . . . 1.0 . . . . . . . . . . . . A . 1 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 732 . 1 1 1 ALA N N 3.901 -5.539 6.928 . . . 1.0 . . . . . . . . . . . . A . 1 ALA N . . . . . . . . . rr_5tww 1
. 5 . 733 . 1 1 1 ALA O O 6.619 -5.620 6.670 . . . 1.0 . . . . . . . . . . . . A . 1 ALA O . . . . . . . . . rr_5tww 1
. 5 . 734 . 1 1 2 ALA C C 8.176 -6.614 4.412 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_5tww 1
. 5 . 735 . 1 1 2 ALA CA C 7.986 -7.693 5.479 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 736 . 1 1 2 ALA CB C 8.410 -9.051 4.941 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 737 . 1 1 2 ALA H H 6.087 -8.566 5.815 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_5tww 1
. 5 . 738 . 1 1 2 ALA HA H 8.609 -7.458 6.329 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 739 . 1 1 2 ALA HB1 H 8.446 -9.763 5.752 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 740 . 1 1 2 ALA HB2 H 9.388 -8.971 4.490 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 741 . 1 1 2 ALA HB3 H 7.697 -9.384 4.201 . . . 1.0 . . . . . . . . . . . . A . 2 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 742 . 1 1 2 ALA N N 6.603 -7.741 5.935 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_5tww 1
. 5 . 743 . 1 1 2 ALA O O 9.293 -6.156 4.171 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_5tww 1
. 5 . 744 . 1 1 3 ALA C C 7.304 -3.801 3.308 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_5tww 1
. 5 . 745 . 1 1 3 ALA CA C 7.123 -5.198 2.726 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 746 . 1 1 3 ALA CB C 5.860 -5.258 1.881 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 747 . 1 1 3 ALA H H 6.216 -6.621 4.003 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_5tww 1
. 5 . 748 . 1 1 3 ALA HA H 7.961 -5.417 2.087 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 749 . 1 1 3 ALA HB1 H 6.017 -5.922 1.044 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 750 . 1 1 3 ALA HB2 H 5.624 -4.269 1.516 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 751 . 1 1 3 ALA HB3 H 5.041 -5.624 2.482 . . . 1.0 . . . . . . . . . . . . A . 3 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 752 . 1 1 3 ALA N N 7.077 -6.217 3.771 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_5tww 1
. 5 . 753 . 1 1 3 ALA O O 8.351 -3.176 3.134 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_5tww 1
. 5 . 754 . 1 1 4 UN1 C1 C 3.260 -3.407 6.020 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1 . . . . . . . . . rr_5tww 1
. 5 . 755 . 1 1 4 UN1 C1' C 3.990 -4.722 5.890 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C1' . . . . . . . . . rr_5tww 1
. 5 . 756 . 1 1 4 UN1 C3 C 7.624 -1.750 5.337 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C3 . . . . . . . . . rr_5tww 1
. 5 . 757 . 1 1 4 UN1 C4 C 6.307 -1.983 4.600 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C4 . . . . . . . . . rr_5tww 1
. 5 . 758 . 1 1 4 UN1 C5 C 5.137 -1.795 5.575 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C5 . . . . . . . . . rr_5tww 1
. 5 . 759 . 1 1 4 UN1 C6 C 3.805 -2.345 5.077 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 C6 . . . . . . . . . rr_5tww 1
. 5 . 760 . 1 1 4 UN1 H1C1 H 2.217 -3.572 5.807 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C1 . . . . . . . . . rr_5tww 1
. 5 . 761 . 1 1 4 UN1 H1C2 H 3.366 -3.056 7.035 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H1C2 . . . . . . . . . rr_5tww 1
. 5 . 762 . 1 1 4 UN1 H4 H 6.221 -1.256 3.806 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4 . . . . . . . . . rr_5tww 1
. 5 . 763 . 1 1 4 UN1 H4N1 H 5.473 -3.864 4.087 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H4N1 . . . . . . . . . rr_5tww 1
. 5 . 764 . 1 1 4 UN1 H5C1 H 5.014 -0.739 5.766 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C1 . . . . . . . . . rr_5tww 1
. 5 . 765 . 1 1 4 UN1 H5C2 H 5.380 -2.290 6.504 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H5C2 . . . . . . . . . rr_5tww 1
. 5 . 766 . 1 1 4 UN1 H6C1 H 3.946 -2.779 4.099 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C1 . . . . . . . . . rr_5tww 1
. 5 . 767 . 1 1 4 UN1 H6C2 H 3.094 -1.535 5.015 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 H6C2 . . . . . . . . . rr_5tww 1
. 5 . 768 . 1 1 4 UN1 N4 N 6.274 -3.315 3.992 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 N4 . . . . . . . . . rr_5tww 1
. 5 . 769 . 1 1 4 UN1 O1' O 4.626 -4.997 4.874 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O1' . . . . . . . . . rr_5tww 1
. 5 . 770 . 1 1 4 UN1 O58 O 8.109 -0.621 5.422 . . . 1.0 . . . . . . . . . . . . A . 4 UN1 O58 . . . . . . . . . rr_5tww 1
. 5 . 771 . 1 1 5 ALA C C 10.601 -2.344 5.673 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_5tww 1
. 5 . 772 . 1 1 5 ALA CA C 9.456 -2.743 6.597 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 773 . 1 1 5 ALA CB C 9.760 -4.070 7.274 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 774 . 1 1 5 ALA H H 7.760 -3.698 5.766 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_5tww 1
. 5 . 775 . 1 1 5 ALA HA H 9.347 -1.990 7.364 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 776 . 1 1 5 ALA HB1 H 10.830 -4.205 7.334 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 777 . 1 1 5 ALA HB2 H 9.327 -4.875 6.700 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 778 . 1 1 5 ALA HB3 H 9.340 -4.071 8.269 . . . 1.0 . . . . . . . . . . . . A . 5 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 779 . 1 1 5 ALA N N 8.196 -2.826 5.867 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_5tww 1
. 5 . 780 . 1 1 5 ALA O O 11.183 -1.269 5.818 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_5tww 1
. 5 . 781 . 1 1 6 ARG C C 11.732 -1.679 2.986 . . . 1.0 . . . . . . . . . . . . A . 6 ARG C . . . . . . . . . rr_5tww 1
. 5 . 782 . 1 1 6 ARG CA C 12.001 -2.955 3.778 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CA . . . . . . . . . rr_5tww 1
. 5 . 783 . 1 1 6 ARG CB C 12.171 -4.138 2.824 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CB . . . . . . . . . rr_5tww 1
. 5 . 784 . 1 1 6 ARG CD C 11.888 -6.574 3.396 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CD . . . . . . . . . rr_5tww 1
. 5 . 785 . 1 1 6 ARG CG C 12.800 -5.360 3.476 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CG . . . . . . . . . rr_5tww 1
. 5 . 786 . 1 1 6 ARG CZ C 13.339 -8.520 3.830 . . . 1.0 . . . . . . . . . . . . A . 6 ARG CZ . . . . . . . . . rr_5tww 1
. 5 . 787 . 1 1 6 ARG H H 10.424 -4.060 4.659 . . . 1.0 . . . . . . . . . . . . A . 6 ARG H . . . . . . . . . rr_5tww 1
. 5 . 788 . 1 1 6 ARG HA H 12.913 -2.827 4.344 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HA . . . . . . . . . rr_5tww 1
. 5 . 789 . 1 1 6 ARG HB2 H 11.202 -4.417 2.439 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB2 . . . . . . . . . rr_5tww 1
. 5 . 790 . 1 1 6 ARG HB3 H 12.801 -3.832 2.000 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HB3 . . . . . . . . . rr_5tww 1
. 5 . 791 . 1 1 6 ARG HD2 H 11.443 -6.740 4.366 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD2 . . . . . . . . . rr_5tww 1
. 5 . 792 . 1 1 6 ARG HD3 H 11.110 -6.379 2.673 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HD3 . . . . . . . . . rr_5tww 1
. 5 . 793 . 1 1 6 ARG HE H 12.559 -8.048 2.055 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HE . . . . . . . . . rr_5tww 1
. 5 . 794 . 1 1 6 ARG HG2 H 13.728 -5.587 2.973 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG2 . . . . . . . . . rr_5tww 1
. 5 . 795 . 1 1 6 ARG HG3 H 12.998 -5.138 4.515 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HG3 . . . . . . . . . rr_5tww 1
. 5 . 796 . 1 1 6 ARG HH11 H 12.966 -7.377 5.457 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH11 . . . . . . . . . rr_5tww 1
. 5 . 797 . 1 1 6 ARG HH12 H 13.983 -8.750 5.732 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH12 . . . . . . . . . rr_5tww 1
. 5 . 798 . 1 1 6 ARG HH21 H 13.898 -9.852 2.417 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH21 . . . . . . . . . rr_5tww 1
. 5 . 799 . 1 1 6 ARG HH22 H 14.514 -10.155 4.007 . . . 1.0 . . . . . . . . . . . . A . 6 ARG HH22 . . . . . . . . . rr_5tww 1
. 5 . 800 . 1 1 6 ARG N N 10.923 -3.218 4.724 . . . 1.0 . . . . . . . . . . . . A . 6 ARG N . . . . . . . . . rr_5tww 1
. 5 . 801 . 1 1 6 ARG NE N 12.614 -7.778 2.996 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NE . . . . . . . . . rr_5tww 1
. 5 . 802 . 1 1 6 ARG NH1 N 13.437 -8.188 5.111 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH1 . . . . . . . . . rr_5tww 1
. 5 . 803 . 1 1 6 ARG NH2 N 13.968 -9.597 3.381 . . . 1.0 . . . . . . . . . . . . A . 6 ARG NH2 . . . . . . . . . rr_5tww 1
. 5 . 804 . 1 1 6 ARG O O 12.657 -0.941 2.647 . . . 1.0 . . . . . . . . . . . . A . 6 ARG O . . . . . . . . . rr_5tww 1
. 5 . 805 . 1 1 7 ALA C C 10.225 1.022 2.788 . . . 1.0 . . . . . . . . . . . . A . 7 ALA C . . . . . . . . . rr_5tww 1
. 5 . 806 . 1 1 7 ALA CA C 10.071 -0.238 1.944 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 807 . 1 1 7 ALA CB C 8.637 -0.372 1.453 . . . 1.0 . . . . . . . . . . . . A . 7 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 808 . 1 1 7 ALA H H 9.768 -2.051 2.994 . . . 1.0 . . . . . . . . . . . . A . 7 ALA H . . . . . . . . . rr_5tww 1
. 5 . 809 . 1 1 7 ALA HA H 10.716 -0.164 1.081 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 810 . 1 1 7 ALA HB1 H 8.454 -1.393 1.151 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 811 . 1 1 7 ALA HB2 H 8.482 0.286 0.611 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 812 . 1 1 7 ALA HB3 H 7.958 -0.104 2.249 . . . 1.0 . . . . . . . . . . . . A . 7 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 813 . 1 1 7 ALA N N 10.461 -1.425 2.695 . . . 1.0 . . . . . . . . . . . . A . 7 ALA N . . . . . . . . . rr_5tww 1
. 5 . 814 . 1 1 7 ALA O O 10.664 2.062 2.295 . . . 1.0 . . . . . . . . . . . . A . 7 ALA O . . . . . . . . . rr_5tww 1
. 5 . 815 . 1 1 8 ALA C C 11.399 2.324 5.379 . . . 1.0 . . . . . . . . . . . . A . 8 ALA C . . . . . . . . . rr_5tww 1
. 5 . 816 . 1 1 8 ALA CA C 9.953 2.058 4.974 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 817 . 1 1 8 ALA CB C 9.095 1.814 6.207 . . . 1.0 . . . . . . . . . . . . A . 8 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 818 . 1 1 8 ALA H H 9.514 0.070 4.396 . . . 1.0 . . . . . . . . . . . . A . 8 ALA H . . . . . . . . . rr_5tww 1
. 5 . 819 . 1 1 8 ALA HA H 9.567 2.929 4.464 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 820 . 1 1 8 ALA HB1 H 9.127 2.684 6.846 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 821 . 1 1 8 ALA HB2 H 9.474 0.957 6.744 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 822 . 1 1 8 ALA HB3 H 8.075 1.627 5.904 . . . 1.0 . . . . . . . . . . . . A . 8 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 823 . 1 1 8 ALA N N 9.858 0.925 4.062 . . . 1.0 . . . . . . . . . . . . A . 8 ALA N . . . . . . . . . rr_5tww 1
. 5 . 824 . 1 1 8 ALA O O 11.815 3.475 5.511 . . . 1.0 . . . . . . . . . . . . A . 8 ALA O . . . . . . . . . rr_5tww 1
. 5 . 825 . 1 1 9 ARG C C 14.342 2.203 4.963 . . . 1.0 . . . . . . . . . . . . A . 9 ARG C . . . . . . . . . rr_5tww 1
. 5 . 826 . 1 1 9 ARG CA C 13.561 1.369 5.970 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CA . . . . . . . . . rr_5tww 1
. 5 . 827 . 1 1 9 ARG CB C 14.192 -0.019 6.099 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CB . . . . . . . . . rr_5tww 1
. 5 . 828 . 1 1 9 ARG CD C 16.702 -0.233 6.131 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CD . . . . . . . . . rr_5tww 1
. 5 . 829 . 1 1 9 ARG CG C 15.443 -0.042 6.964 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CG . . . . . . . . . rr_5tww 1
. 5 . 830 . 1 1 9 ARG CZ C 17.099 -2.665 6.142 . . . 1.0 . . . . . . . . . . . . A . 9 ARG CZ . . . . . . . . . rr_5tww 1
. 5 . 831 . 1 1 9 ARG H H 11.770 0.361 5.458 . . . 1.0 . . . . . . . . . . . . A . 9 ARG H . . . . . . . . . rr_5tww 1
. 5 . 832 . 1 1 9 ARG HA H 13.596 1.860 6.926 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HA . . . . . . . . . rr_5tww 1
. 5 . 833 . 1 1 9 ARG HB2 H 13.467 -0.691 6.535 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB2 . . . . . . . . . rr_5tww 1
. 5 . 834 . 1 1 9 ARG HB3 H 14.453 -0.376 5.114 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HB3 . . . . . . . . . rr_5tww 1
. 5 . 835 . 1 1 9 ARG HD2 H 16.423 -0.313 5.090 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD2 . . . . . . . . . rr_5tww 1
. 5 . 836 . 1 1 9 ARG HD3 H 17.340 0.628 6.265 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HD3 . . . . . . . . . rr_5tww 1
. 5 . 837 . 1 1 9 ARG HE H 18.226 -1.317 7.089 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HE . . . . . . . . . rr_5tww 1
. 5 . 838 . 1 1 9 ARG HG2 H 15.517 0.893 7.498 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG2 . . . . . . . . . rr_5tww 1
. 5 . 839 . 1 1 9 ARG HG3 H 15.364 -0.856 7.671 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HG3 . . . . . . . . . rr_5tww 1
. 5 . 840 . 1 1 9 ARG HH11 H 15.488 -2.085 5.066 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH11 . . . . . . . . . rr_5tww 1
. 5 . 841 . 1 1 9 ARG HH12 H 15.789 -3.790 5.090 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH12 . . . . . . . . . rr_5tww 1
. 5 . 842 . 1 1 9 ARG HH21 H 18.623 -3.559 7.123 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH21 . . . . . . . . . rr_5tww 1
. 5 . 843 . 1 1 9 ARG HH22 H 17.569 -4.628 6.259 . . . 1.0 . . . . . . . . . . . . A . 9 ARG HH22 . . . . . . . . . rr_5tww 1
. 5 . 844 . 1 1 9 ARG N N 12.160 1.252 5.577 . . . 1.0 . . . . . . . . . . . . A . 9 ARG N . . . . . . . . . rr_5tww 1
. 5 . 845 . 1 1 9 ARG NE N 17.438 -1.434 6.518 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NE . . . . . . . . . rr_5tww 1
. 5 . 846 . 1 1 9 ARG NH1 N 16.038 -2.863 5.369 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH1 . . . . . . . . . rr_5tww 1
. 5 . 847 . 1 1 9 ARG NH2 N 17.823 -3.702 6.541 . . . 1.0 . . . . . . . . . . . . A . 9 ARG NH2 . . . . . . . . . rr_5tww 1
. 5 . 848 . 1 1 9 ARG O O 14.829 3.288 5.280 . . . 1.0 . . . . . . . . . . . . A . 9 ARG O . . . . . . . . . rr_5tww 1
. 5 . 849 . 1 1 10 ALA C C 14.495 3.693 2.318 . . . 1.0 . . . . . . . . . . . . A . 10 ALA C . . . . . . . . . rr_5tww 1
. 5 . 850 . 1 1 10 ALA CA C 15.175 2.376 2.684 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 851 . 1 1 10 ALA CB C 15.286 1.481 1.458 . . . 1.0 . . . . . . . . . . . . A . 10 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 852 . 1 1 10 ALA H H 14.042 0.819 3.562 . . . 1.0 . . . . . . . . . . . . A . 10 ALA H . . . . . . . . . rr_5tww 1
. 5 . 853 . 1 1 10 ALA HA H 16.173 2.585 3.039 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 854 . 1 1 10 ALA HB1 H 15.273 2.090 0.566 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 855 . 1 1 10 ALA HB2 H 14.453 0.794 1.437 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 856 . 1 1 10 ALA HB3 H 16.211 0.925 1.501 . . . 1.0 . . . . . . . . . . . . A . 10 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 857 . 1 1 10 ALA N N 14.455 1.687 3.747 . . . 1.0 . . . . . . . . . . . . A . 10 ALA N . . . . . . . . . rr_5tww 1
. 5 . 858 . 1 1 10 ALA O O 15.130 4.600 1.778 . . . 1.0 . . . . . . . . . . . . A . 10 ALA O . . . . . . . . . rr_5tww 1
. 5 . 859 . 1 1 11 ALA C C 13.043 6.223 2.991 . . . 1.0 . . . . . . . . . . . . A . 11 ALA C . . . . . . . . . rr_5tww 1
. 5 . 860 . 1 1 11 ALA CA C 12.440 4.998 2.311 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 861 . 1 1 11 ALA CB C 10.989 4.821 2.733 . . . 1.0 . . . . . . . . . . . . A . 11 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 862 . 1 1 11 ALA H H 12.749 3.037 3.040 . . . 1.0 . . . . . . . . . . . . A . 11 ALA H . . . . . . . . . rr_5tww 1
. 5 . 863 . 1 1 11 ALA HA H 12.461 5.147 1.241 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 864 . 1 1 11 ALA HB1 H 10.584 5.776 3.035 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 865 . 1 1 11 ALA HB2 H 10.938 4.130 3.560 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 866 . 1 1 11 ALA HB3 H 10.417 4.434 1.903 . . . 1.0 . . . . . . . . . . . . A . 11 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 867 . 1 1 11 ALA N N 13.202 3.793 2.612 . . . 1.0 . . . . . . . . . . . . A . 11 ALA N . . . . . . . . . rr_5tww 1
. 5 . 868 . 1 1 11 ALA O O 13.529 7.137 2.326 . . . 1.0 . . . . . . . . . . . . A . 11 ALA O . . . . . . . . . rr_5tww 1
. 5 . 869 . 1 1 12 ARG C C 15.043 7.180 5.324 . . . 1.0 . . . . . . . . . . . . A . 12 ARG C . . . . . . . . . rr_5tww 1
. 5 . 870 . 1 1 12 ARG CA C 13.547 7.352 5.088 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CA . . . . . . . . . rr_5tww 1
. 5 . 871 . 1 1 12 ARG CB C 12.817 7.480 6.428 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CB . . . . . . . . . rr_5tww 1
. 5 . 872 . 1 1 12 ARG CD C 12.153 9.866 6.856 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CD . . . . . . . . . rr_5tww 1
. 5 . 873 . 1 1 12 ARG CG C 11.682 8.491 6.409 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CG . . . . . . . . . rr_5tww 1
. 5 . 874 . 1 1 12 ARG CZ C 10.515 10.574 8.554 . . . 1.0 . . . . . . . . . . . . A . 12 ARG CZ . . . . . . . . . rr_5tww 1
. 5 . 875 . 1 1 12 ARG H H 12.603 5.480 4.795 . . . 1.0 . . . . . . . . . . . . A . 12 ARG H . . . . . . . . . rr_5tww 1
. 5 . 876 . 1 1 12 ARG HA H 13.389 8.252 4.516 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HA . . . . . . . . . rr_5tww 1
. 5 . 877 . 1 1 12 ARG HB2 H 12.408 6.517 6.695 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB2 . . . . . . . . . rr_5tww 1
. 5 . 878 . 1 1 12 ARG HB3 H 13.526 7.782 7.184 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HB3 . . . . . . . . . rr_5tww 1
. 5 . 879 . 1 1 12 ARG HD2 H 13.232 9.899 6.802 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD2 . . . . . . . . . rr_5tww 1
. 5 . 880 . 1 1 12 ARG HD3 H 11.738 10.608 6.190 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HD3 . . . . . . . . . rr_5tww 1
. 5 . 881 . 1 1 12 ARG HE H 12.409 10.072 8.932 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HE . . . . . . . . . rr_5tww 1
. 5 . 882 . 1 1 12 ARG HG2 H 11.294 8.564 5.404 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG2 . . . . . . . . . rr_5tww 1
. 5 . 883 . 1 1 12 ARG HG3 H 10.901 8.154 7.076 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HG3 . . . . . . . . . rr_5tww 1
. 5 . 884 . 1 1 12 ARG HH11 H 9.792 10.516 6.666 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH11 . . . . . . . . . rr_5tww 1
. 5 . 885 . 1 1 12 ARG HH12 H 8.662 11.018 7.878 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH12 . . . . . . . . . rr_5tww 1
. 5 . 886 . 1 1 12 ARG HH21 H 10.924 10.733 10.527 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH21 . . . . . . . . . rr_5tww 1
. 5 . 887 . 1 1 12 ARG HH22 H 9.304 11.141 10.070 . . . 1.0 . . . . . . . . . . . . A . 12 ARG HH22 . . . . . . . . . rr_5tww 1
. 5 . 888 . 1 1 12 ARG N N 13.006 6.236 4.320 . . . 1.0 . . . . . . . . . . . . A . 12 ARG N . . . . . . . . . rr_5tww 1
. 5 . 889 . 1 1 12 ARG NE N 11.739 10.171 8.223 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NE . . . . . . . . . rr_5tww 1
. 5 . 890 . 1 1 12 ARG NH1 N 9.580 10.714 7.623 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH1 . . . . . . . . . rr_5tww 1
. 5 . 891 . 1 1 12 ARG NH2 N 10.224 10.837 9.821 . . . 1.0 . . . . . . . . . . . . A . 12 ARG NH2 . . . . . . . . . rr_5tww 1
. 5 . 892 . 1 1 12 ARG O O 15.820 8.122 5.169 . . . 1.0 . . . . . . . . . . . . A . 12 ARG O . . . . . . . . . rr_5tww 1
. 5 . 893 . 1 1 13 ALA C C 17.657 5.699 4.673 . . . 1.0 . . . . . . . . . . . . A . 13 ALA C . . . . . . . . . rr_5tww 1
. 5 . 894 . 1 1 13 ALA CA C 16.840 5.670 5.960 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CA . . . . . . . . . rr_5tww 1
. 5 . 895 . 1 1 13 ALA CB C 16.970 4.316 6.642 . . . 1.0 . . . . . . . . . . . . A . 13 ALA CB . . . . . . . . . rr_5tww 1
. 5 . 896 . 1 1 13 ALA H H 14.768 5.264 5.806 . . . 1.0 . . . . . . . . . . . . A . 13 ALA H . . . . . . . . . rr_5tww 1
. 5 . 897 . 1 1 13 ALA HA H 17.222 6.423 6.634 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HA . . . . . . . . . rr_5tww 1
. 5 . 898 . 1 1 13 ALA HB1 H 17.783 4.347 7.352 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB1 . . . . . . . . . rr_5tww 1
. 5 . 899 . 1 1 13 ALA HB2 H 17.168 3.556 5.900 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB2 . . . . . . . . . rr_5tww 1
. 5 . 900 . 1 1 13 ALA HB3 H 16.050 4.083 7.158 . . . 1.0 . . . . . . . . . . . . A . 13 ALA HB3 . . . . . . . . . rr_5tww 1
. 5 . 901 . 1 1 13 ALA N N 15.437 5.971 5.700 . . . 1.0 . . . . . . . . . . . . A . 13 ALA N . . . . . . . . . rr_5tww 1
. 5 . 902 . 1 1 13 ALA O O 18.840 6.038 4.685 . . . 1.0 . . . . . . . . . . . . A . 13 ALA O . . . . . . . . . rr_5tww 1
. 5 . 903 . 1 1 14 NH2 HN1 H 16.082 5.084 3.628 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN1 . . . . . . . . . rr_5tww 1
. 5 . 904 . 1 1 14 NH2 HN2 H 17.526 5.355 2.720 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 HN2 . . . . . . . . . rr_5tww 1
. 5 . 905 . 1 1 14 NH2 N N 17.024 5.343 3.562 . . . 1.0 . . . . . . . . . . . . A . 14 NH2 N . . . . . . . . . rr_5tww 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_5tww
_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 5tww.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_5tww 1
1 5tww.mr . . XPLOR/CNS 2 distance NOE simple 46 rr_5tww 1
1 5tww.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 20 rr_5tww 1
1 5tww.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_5tww 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_5tww
_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: '5tww'" . . . . distance "general distance" . 30 rr_5tww 1
2 "From CCPN project: '5tww'" . . . . distance "hydrogen bond" . 13 rr_5tww 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 5tww.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_5tww 1
1 5tww.mr . . XPLOR/CNS 2 distance NOE simple 46 rr_5tww 1
1 5tww.mr . . XPLOR/CNS 3 distance "hydrogen bond" simple 20 rr_5tww 1
1 5tww.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_5tww 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_5tww
_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_5tww 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 3 3 ALA HA H . . . 1 1 6 6 ARG H H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA HA . . A . 6 ARG H . . . 1 . HA . . . . . 4 . HN . . rr_5tww 1
2 1 . . 1 1 3 3 ALA HA H . . . 1 1 7 7 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA HA . . A . 7 ALA H . . . 1 . HA . . . . . 5 . HN . . rr_5tww 1
3 1 . . 1 1 3 3 ALA H H . . . 1 1 5 5 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 5 ALA H . . . 1 . HN . . . . . 3 . HN . . rr_5tww 1
4 1 . . 1 1 3 3 ALA H H . . . 1 1 6 6 ARG HD3 H . . . . . 0.0 0.0 2.7 . . . . . A . 3 ALA H . . A . 6 ARG HD3 . . . 1 . HN . . . . . 4 . HD1 . . rr_5tww 1
5 1 . . 1 1 3 3 ALA H H . . . 1 1 6 6 ARG HD2 H . . . . . 0.0 0.0 5.0 . . . . . A . 3 ALA H . . A . 6 ARG HD2 . . . 1 . HN . . . . . 4 . HD2 . . rr_5tww 1
6 1 OR . 1 1 3 3 ALA H H . . . 1 1 6 6 ARG HG2 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 6 ARG HG2 . . . 1 . HN . . . . . 4 . HG* . . rr_5tww 1
6 2 OR . 1 1 3 3 ALA H H . . . 1 1 6 6 ARG HG3 H . . . . . 0.0 0.0 6.0 . . . . . A . 3 ALA H . . A . 6 ARG HG3 . . . 1 . HN . . . . . 4 . HG* . . rr_5tww 1
7 1 . . 1 1 6 6 ARG H H . . . 1 1 5 5 ALA HA H . . . . . 0.0 0.0 3.5 . . . . . A . 6 ARG H . . A . 5 ALA HA . . . 4 . HN . . . . . 3 . HA . . rr_5tww 1
8 1 . . 1 1 8 8 ALA H H . . . 1 1 5 5 ALA HA H . . . . . 0.0 0.0 5.0 . . . . . A . 8 ALA H . . A . 5 ALA HA . . . 6 . HN . . . . . 3 . HA . . rr_5tww 1
9 1 . . 1 1 6 6 ARG H H . . . 1 1 5 5 ALA H H . . . . . 0.0 0.0 3.5 . . . . . A . 6 ARG H . . A . 5 ALA H . . . 4 . HN . . . . . 3 . HN . . rr_5tww 1
10 1 . . 1 1 5 5 ALA H H . . . 1 1 3 3 ALA MB H . . . . . 0.0 0.0 6.0 . . . . . A . 5 ALA H . . A . 3 ALA MB . . . 3 . HN . . . . . 1 . HB* . . rr_5tww 1
11 1 . . 1 1 7 7 ALA H H . . . 1 1 6 6 ARG HA H . . . . . 0.0 0.0 5.0 . . . . . A . 7 ALA H . . A . 6 ARG HA . . . 5 . HN . . . . . 4 . HA . . rr_5tww 1
12 1 . . 1 1 6 6 ARG HA H . . . 1 1 9 9 ARG H H . . . . . 0.0 0.0 5.0 . . . . . A . 6 ARG HA . . A . 9 ARG H . . . 4 . HA . . . . . 7 . HN . . rr_5tww 1
13 1 . . 1 1 6 6 ARG H H . . . 1 1 7 7 ALA H H . . . . . 0.0 0.0 5.0 . . . . . A . 6 ARG H . . A . 7 ALA H . . . 4 . HN . . . . . 5 . HN . . rr_5tww 1
14 1 . . 1 1 6 6 ARG H H . . . 1 1 5 5 ALA MB H . . . . . 0.0 0.0 6.0 . . . . . A . 6 ARG H . . A . 5 ALA MB . . . 4 . HN . . . . . 3 . HB* . . rr_5tww 1
15 1 . . 1 1 7 7 ALA HA H . . . 1 1 10 10 ALA H H . . . . . 0.0 0.0 5.0 . . . . . A . 7 ALA HA . . A . 10 ALA H . . . 5 . HA . . . . . 8 . HN . . rr_5tww 1
16 1 . . 1 1 7 7 ALA HA H . . . 1 1 11 11 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 7 ALA HA . . A . 11 ALA H . . . 5 . HA . . . . . 9 . HN . . rr_5tww 1
17 1 . . 1 1 8 8 ALA H H . . . 1 1 7 7 ALA HA H . . . . . 0.0 0.0 5.0 . . . . . A . 8 ALA H . . A . 7 ALA HA . . . 6 . HN . . . . . 5 . HA . . rr_5tww 1
18 1 . . 1 1 7 7 ALA H H . . . 1 1 8 8 ALA H H . . . . . 0.0 0.0 5.0 . . . . . A . 7 ALA H . . A . 8 ALA H . . . 5 . HN . . . . . 6 . HN . . rr_5tww 1
19 1 . . 1 1 11 11 ALA H H . . . 1 1 8 8 ALA HA H . . . . . 0.0 0.0 5.0 . . . . . A . 11 ALA H . . A . 8 ALA HA . . . 9 . HN . . . . . 6 . HA . . rr_5tww 1
20 1 . . 1 1 9 9 ARG HA H . . . 1 1 12 12 ARG H H . . . . . 0.0 0.0 5.0 . . . . . A . 9 ARG HA . . A . 12 ARG H . . . 7 . HA . . . . . 10 . HN . . rr_5tww 1
21 1 . . 1 1 10 10 ALA H H . . . 1 1 9 9 ARG HA H . . . . . 0.0 0.0 5.0 . . . . . A . 10 ALA H . . A . 9 ARG HA . . . 8 . HN . . . . . 7 . HA . . rr_5tww 1
22 1 . . 1 1 10 10 ALA HA H . . . 1 1 13 13 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 10 ALA HA . . A . 13 ALA H . . . 8 . HA . . . . . 11 . HN . . rr_5tww 1
23 1 . . 1 1 11 11 ALA H H . . . 1 1 10 10 ALA HA H . . . . . 0.0 0.0 5.0 . . . . . A . 11 ALA H . . A . 10 ALA HA . . . 9 . HN . . . . . 8 . HA . . rr_5tww 1
24 1 . . 1 1 10 10 ALA H H . . . 1 1 11 11 ALA H H . . . . . 0.0 0.0 5.0 . . . . . A . 10 ALA H . . A . 11 ALA H . . . 8 . HN . . . . . 9 . HN . . rr_5tww 1
25 1 . . 1 1 12 12 ARG H H . . . 1 1 11 11 ALA HA H . . . . . 0.0 0.0 3.5 . . . . . A . 12 ARG H . . A . 11 ALA HA . . . 10 . HN . . . . . 9 . HA . . rr_5tww 1
26 1 . . 1 1 11 11 ALA H H . . . 1 1 12 12 ARG H H . . . . . 0.0 0.0 6.0 . . . . . A . 11 ALA H . . A . 12 ARG H . . . 9 . HN . . . . . 10 . HN . . rr_5tww 1
27 1 OR . 1 1 11 11 ALA H H . . . 1 1 9 9 ARG HB2 H . . . . . 0.0 0.0 6.0 . . . . . A . 11 ALA H . . A . 9 ARG HB2 . . . 9 . HN . . . . . 7 . HB* . . rr_5tww 1
27 2 OR . 1 1 11 11 ALA H H . . . 1 1 9 9 ARG HB3 H . . . . . 0.0 0.0 6.0 . . . . . A . 11 ALA H . . A . 9 ARG HB3 . . . 9 . HN . . . . . 7 . HB* . . rr_5tww 1
28 1 . . 1 1 13 13 ALA H H . . . 1 1 12 12 ARG HA H . . . . . 0.0 0.0 5.0 . . . . . A . 13 ALA H . . A . 12 ARG HA . . . 11 . HN . . . . . 10 . HA . . rr_5tww 1
29 1 . . 1 1 12 12 ARG H H . . . 1 1 13 13 ALA H H . . . . . 0.0 0.0 6.0 . . . . . A . 12 ARG H . . A . 13 ALA H . . . 10 . HN . . . . . 11 . HN . . rr_5tww 1
30 1 . . 1 1 12 12 ARG H H . . . 1 1 10 10 ALA MB H . . . . . 0.0 0.0 6.0 . . . . . A . 12 ARG H . . A . 10 ALA MB . . . 10 . HN . . . . . 8 . HB* . . rr_5tww 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: noetable_hECapPep.tbl" 1 1 1 42 rr_5tww 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_5tww 1
2 (4)w 7 83 7 89 rr_5tww 1
3 "(4)w ov" 8 83 8 92 rr_5tww 1
4 "(1)vw ov" 9 83 9 93 rr_5tww 1
5 (1)vw 10 83 10 90 rr_5tww 1
6 (1)vw 11 83 11 90 rr_5tww 1
7 (11)s 12 83 12 90 rr_5tww 1
8 (w 13 83 13 87 rr_5tww 1
9
;(w
ARG2
;
14 83 19 6 rr_5tww 1
10 "(5) m to w" 20 83 20 95 rr_5tww 1
11 (1)VW 21 83 21 91 rr_5tww 1
12 "(6) m" 22 83 22 91 rr_5tww 1
13 (6)m 23 83 23 89 rr_5tww 1
14
;(6)m
ALA3
;
24 83 27 6 rr_5tww 1
15 "(5) m" 28 83 28 91 rr_5tww 1
16 "(5) m ov make to w" 29 83 29 103 rr_5tww 1
17 (6)m 30 83 30 89 rr_5tww 1
18 homoGlu4 32 83 37 10 rr_5tww 1
19 "(7)s make to m to w" 38 83 38 104 rr_5tww 1
20 (3)w 39 83 39 89 rr_5tww 1
21 (4)w 40 83 40 89 rr_5tww 1
22
;(4)w
ALA5
;
41 83 45 6 rr_5tww 1
23 (3)w 47 83 47 89 rr_5tww 1
24 (1)w 48 83 48 89 rr_5tww 1
25 "(5)m, ov" 49 83 49 93 rr_5tww 1
26
;(5)m
ARG6
;
50 83 54 6 rr_5tww 1
27
;(5)m to w
ALA7
;
56 83 59 6 rr_5tww 1
28 "(5)m to w" 61 83 61 94 rr_5tww 1
29
;(4)w
ALA8
;
62 83 64 6 rr_5tww 1
30 (2)vw 66 83 66 90 rr_5tww 1
31 (4)w 67 83 67 89 rr_5tww 1
32
;(4)w
ARG9
;
68 83 73 6 rr_5tww 1
33 "(6) m" 75 83 75 90 rr_5tww 1
34 "(3) w" 76 83 76 90 rr_5tww 1
35 (2)vw 77 83 77 90 rr_5tww 1
36 ALA10 78 83 81 7 rr_5tww 1
37 "(3) w ov" 82 83 82 93 rr_5tww 1
38 "(4) w" 83 83 83 90 rr_5tww 1
39 (2)vw 84 83 84 90 rr_5tww 1
40 ALA11 85 83 90 7 rr_5tww 1
41
;(4) w
ARG12
;
91 83 93 7 rr_5tww 1
42 "(6) m" 94 83 94 90 rr_5tww 1
43
;(4)w
ALA13
;
95 83 97 7 rr_5tww 1
44 "(6) m" 99 83 99 90 rr_5tww 1
45 "(4) w" 101 83 101 90 rr_5tww 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 1 1 "Not handling restraint 1, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
2 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
3 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
4 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
5 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
6 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
7 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
8 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .2.HB*' (nmrStar names) not linked" rr_5tww 1
9 2 34 1 "Not handling restraint 34, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 1
10 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .13.HN' (nmrStar names) not linked" rr_5tww 1
11 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 1
12 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .13.HN' (nmrStar names),' .12.HA' (nmrStar names) not linked" rr_5tww 1
13 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .12.HN' (nmrStar names),' .13.HN' (nmrStar names) not linked" rr_5tww 1
14 2 44 1 "Not handling restraint 44, item 1, resonance(s) ' .13.HA' (nmrStar names),' .13.H1' (nmrStar names) not linked" rr_5tww 1
15 2 45 1 "Not handling restraint 45, item 1, resonance(s) ' .13.HN' (nmrStar names),' .13.H1' (nmrStar names) not linked" rr_5tww 1
16 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .13.HN' (nmrStar names),' .12.HB*' (nmrStar names) not linked" rr_5tww 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_5tww
_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_5tww 2
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 7 7 ALA H H . . . 1 1 3 3 ALA O O . . . . . 2.0 1.7 2.42 . . . . . A . 7 ALA H . . A . 3 ALA O . . . 5 . HN . . . . . 1 . O . . rr_5tww 2
2 1 . . 1 1 3 3 ALA O O . . . 1 1 7 7 ALA N N . . . . . 3.0 2.7 3.42 . . . . . A . 3 ALA O . . A . 7 ALA N . . . 1 . O . . . . . 5 . N . . rr_5tww 2
3 1 . . 1 1 9 9 ARG H H . . . 1 1 5 5 ALA O O . . . . . 2.0 1.7 2.42 . . . . . A . 9 ARG H . . A . 5 ALA O . . . 7 . HN . . . . . 3 . O . . rr_5tww 2
4 1 . . 1 1 5 5 ALA O O . . . 1 1 9 9 ARG N N . . . . . 3.0 2.7 3.42 . . . . . A . 5 ALA O . . A . 9 ARG N . . . 3 . O . . . . . 7 . N . . rr_5tww 2
5 1 . . 1 1 10 10 ALA H H . . . 1 1 6 6 ARG O O . . . . . 2.0 1.7 2.42 . . . . . A . 10 ALA H . . A . 6 ARG O . . . 8 . HN . . . . . 4 . O . . rr_5tww 2
6 1 . . 1 1 6 6 ARG O O . . . 1 1 10 10 ALA N N . . . . . 3.0 2.7 3.42 . . . . . A . 6 ARG O . . A . 10 ALA N . . . 4 . O . . . . . 8 . N . . rr_5tww 2
7 1 . . 1 1 12 12 ARG H H . . . 1 1 8 8 ALA O O . . . . . 2.0 1.7 2.42 . . . . . A . 12 ARG H . . A . 8 ALA O . . . 10 . HN . . . . . 6 . O . . rr_5tww 2
8 1 . . 1 1 8 8 ALA O O . . . 1 1 12 12 ARG N N . . . . . 3.0 2.7 3.42 . . . . . A . 8 ALA O . . A . 12 ARG N . . . 6 . O . . . . . 10 . N . . rr_5tww 2
9 1 . . 1 1 11 11 ALA H H . . . 1 1 7 7 ALA O O . . . . . 2.0 1.7 2.42 . . . . . A . 11 ALA H . . A . 7 ALA O . . . 9 . HN . . . . . 5 . O . . rr_5tww 2
10 1 . . 1 1 7 7 ALA O O . . . 1 1 11 11 ALA N N . . . . . 3.0 2.7 3.42 . . . . . A . 7 ALA O . . A . 11 ALA N . . . 5 . O . . . . . 9 . N . . rr_5tww 2
11 1 . . 1 1 10 10 ALA O O . . . 1 1 14 14 NH2 N N . . . . . 3.0 2.7 3.42 . . . . . A . 10 ALA O . . A . 14 NH2 N . . . 8 . O . . . . . 12 . N . . rr_5tww 2
12 1 . . 1 1 13 13 ALA H H . . . 1 1 9 9 ARG O O . . . . . 2.0 1.7 2.52 . . . . . A . 13 ALA H . . A . 9 ARG O . . . 11 . HN . . . . . 7 . O . . rr_5tww 2
13 1 . . 1 1 9 9 ARG O O . . . 1 1 13 13 ALA N N . . . . . 3.0 2.7 3.52 . . . . . A . 9 ARG O . . A . 13 ALA N . . . 7 . O . . . . . 11 . N . . rr_5tww 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_5tww 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 9 1 "Not handling restraint 9, item 1, resonance(s) ' .13.HN' (nmrStar names) not linked" rr_5tww 2
2 3 10 1 "Not handling restraint 10, item 1, resonance(s) ' .13.N' (nmrStar names) not linked" rr_5tww 2
3 3 11 1 "Not handling restraint 11, item 1, resonance(s) ' .13.H1' (nmrStar names) not linked" rr_5tww 2
4 3 12 1 "Not handling restraint 12, item 1, resonance(s) ' .13.NT' (nmrStar names) not linked" rr_5tww 2
5 3 15 1 "Not handling restraint 15, item 1, resonance(s) ' .2.O' (nmrStar names) not linked" rr_5tww 2
6 3 16 1 "Not handling restraint 16, item 1, resonance(s) ' .2.O' (nmrStar names) not linked" rr_5tww 2
7 3 17 1 "Not handling restraint 17, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 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_5tww
_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_5tww 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_5tww 1
2 1 . . . rr_5tww 1
3 1 . . . rr_5tww 1
4 1 . . . rr_5tww 1
5 1 . . . rr_5tww 1
6 1 2 . OR rr_5tww 1
6 2 . 3 . rr_5tww 1
6 3 . . . rr_5tww 1
7 1 . . . rr_5tww 1
8 1 . . . rr_5tww 1
9 1 . . . rr_5tww 1
10 1 . . . rr_5tww 1
11 1 . . . rr_5tww 1
12 1 . . . rr_5tww 1
13 1 . . . rr_5tww 1
14 1 . . . rr_5tww 1
15 1 . . . rr_5tww 1
16 1 . . . rr_5tww 1
17 1 . . . rr_5tww 1
18 1 . . . rr_5tww 1
19 1 . . . rr_5tww 1
20 1 . . . rr_5tww 1
21 1 . . . rr_5tww 1
22 1 . . . rr_5tww 1
23 1 . . . rr_5tww 1
24 1 . . . rr_5tww 1
25 1 . . . rr_5tww 1
26 1 . . . rr_5tww 1
27 1 2 . OR rr_5tww 1
27 2 . 3 . rr_5tww 1
27 3 . . . rr_5tww 1
28 1 . . . rr_5tww 1
29 1 . . . rr_5tww 1
30 1 . . . rr_5tww 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 3 3 ALA HA H . . . . 1 . HA rr_5tww 1
1 1 . 2 . 1 1 6 6 ARG H H . . . . 4 . HN rr_5tww 1
2 1 . 1 . 1 1 3 3 ALA HA H . . . . 1 . HA rr_5tww 1
2 1 . 2 . 1 1 7 7 ALA H H . . . . 5 . HN rr_5tww 1
3 1 . 1 . 1 1 3 3 ALA H H . . . . 1 . HN rr_5tww 1
3 1 . 2 . 1 1 5 5 ALA H H . . . . 3 . HN rr_5tww 1
4 1 . 1 . 1 1 3 3 ALA H H . . . . 1 . HN rr_5tww 1
4 1 . 2 . 1 1 6 6 ARG HD3 H . . . . 4 . HD1 rr_5tww 1
5 1 . 1 . 1 1 3 3 ALA H H . . . . 1 . HN rr_5tww 1
5 1 . 2 . 1 1 6 6 ARG HD2 H . . . . 4 . HD2 rr_5tww 1
6 2 . 1 . 1 1 3 3 ALA H H . . . . 1 . HN rr_5tww 1
6 2 . 2 . 1 1 6 6 ARG HG2 H . . . . 4 . HG* rr_5tww 1
6 3 . 1 . 1 1 3 3 ALA H H . . . . 1 . HN rr_5tww 1
6 3 . 2 . 1 1 6 6 ARG HG3 H . . . . 4 . HG* rr_5tww 1
7 1 . 1 . 1 1 5 5 ALA HA H . . . . 3 . HA rr_5tww 1
7 1 . 2 . 1 1 6 6 ARG H H . . . . 4 . HN rr_5tww 1
8 1 . 1 . 1 1 5 5 ALA HA H . . . . 3 . HA rr_5tww 1
8 1 . 2 . 1 1 8 8 ALA H H . . . . 6 . HN rr_5tww 1
9 1 . 1 . 1 1 5 5 ALA H H . . . . 3 . HN rr_5tww 1
9 1 . 2 . 1 1 6 6 ARG H H . . . . 4 . HN rr_5tww 1
10 1 . 1 . 1 1 5 5 ALA H H . . . . 3 . HN rr_5tww 1
10 1 . 2 . 1 1 3 3 ALA MB H . . . . 1 . HB* rr_5tww 1
11 1 . 1 . 1 1 6 6 ARG HA H . . . . 4 . HA rr_5tww 1
11 1 . 2 . 1 1 7 7 ALA H H . . . . 5 . HN rr_5tww 1
12 1 . 1 . 1 1 6 6 ARG HA H . . . . 4 . HA rr_5tww 1
12 1 . 2 . 1 1 9 9 ARG H H . . . . 7 . HN rr_5tww 1
13 1 . 1 . 1 1 6 6 ARG H H . . . . 4 . HN rr_5tww 1
13 1 . 2 . 1 1 7 7 ALA H H . . . . 5 . HN rr_5tww 1
14 1 . 1 . 1 1 6 6 ARG H H . . . . 4 . HN rr_5tww 1
14 1 . 2 . 1 1 5 5 ALA MB H . . . . 3 . HB* rr_5tww 1
15 1 . 1 . 1 1 7 7 ALA HA H . . . . 5 . HA rr_5tww 1
15 1 . 2 . 1 1 10 10 ALA H H . . . . 8 . HN rr_5tww 1
16 1 . 1 . 1 1 7 7 ALA HA H . . . . 5 . HA rr_5tww 1
16 1 . 2 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
17 1 . 1 . 1 1 7 7 ALA HA H . . . . 5 . HA rr_5tww 1
17 1 . 2 . 1 1 8 8 ALA H H . . . . 6 . HN rr_5tww 1
18 1 . 1 . 1 1 7 7 ALA H H . . . . 5 . HN rr_5tww 1
18 1 . 2 . 1 1 8 8 ALA H H . . . . 6 . HN rr_5tww 1
19 1 . 1 . 1 1 8 8 ALA HA H . . . . 6 . HA rr_5tww 1
19 1 . 2 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
20 1 . 1 . 1 1 9 9 ARG HA H . . . . 7 . HA rr_5tww 1
20 1 . 2 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 1
21 1 . 1 . 1 1 9 9 ARG HA H . . . . 7 . HA rr_5tww 1
21 1 . 2 . 1 1 10 10 ALA H H . . . . 8 . HN rr_5tww 1
22 1 . 1 . 1 1 10 10 ALA HA H . . . . 8 . HA rr_5tww 1
22 1 . 2 . 1 1 13 13 ALA H H . . . . 11 . HN rr_5tww 1
23 1 . 1 . 1 1 10 10 ALA HA H . . . . 8 . HA rr_5tww 1
23 1 . 2 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
24 1 . 1 . 1 1 10 10 ALA H H . . . . 8 . HN rr_5tww 1
24 1 . 2 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
25 1 . 1 . 1 1 11 11 ALA HA H . . . . 9 . HA rr_5tww 1
25 1 . 2 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 1
26 1 . 1 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
26 1 . 2 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 1
27 2 . 1 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
27 2 . 2 . 1 1 9 9 ARG HB2 H . . . . 7 . HB* rr_5tww 1
27 3 . 1 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 1
27 3 . 2 . 1 1 9 9 ARG HB3 H . . . . 7 . HB* rr_5tww 1
28 1 . 1 . 1 1 12 12 ARG HA H . . . . 10 . HA rr_5tww 1
28 1 . 2 . 1 1 13 13 ALA H H . . . . 11 . HN rr_5tww 1
29 1 . 1 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 1
29 1 . 2 . 1 1 13 13 ALA H H . . . . 11 . HN rr_5tww 1
30 1 . 1 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 1
30 1 . 2 . 1 1 10 10 ALA MB H . . . . 8 . HB* rr_5tww 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 6.0 rr_5tww 1
2 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
3 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
4 1 . . . . . . 0.0 0.0 2.7 rr_5tww 1
5 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
6 2 . . . . . . 0.0 0.0 6.0 rr_5tww 1
6 3 . . . . . . 0.0 0.0 6.0 rr_5tww 1
7 1 . . . . . . 0.0 0.0 3.5 rr_5tww 1
8 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
9 1 . . . . . . 0.0 0.0 3.5 rr_5tww 1
10 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
11 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
12 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
13 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
14 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
15 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
16 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
17 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
18 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
19 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
20 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
21 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
22 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
23 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
24 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
25 1 . . . . . . 0.0 0.0 3.5 rr_5tww 1
26 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
27 2 . . . . . . 0.0 0.0 6.0 rr_5tww 1
27 3 . . . . . . 0.0 0.0 6.0 rr_5tww 1
28 1 . . . . . . 0.0 0.0 5.0 rr_5tww 1
29 1 . . . . . . 0.0 0.0 6.0 rr_5tww 1
30 1 . . . . . . 0.0 0.0 6.0 rr_5tww 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: noetable_hECapPep.tbl" 1 1 1 42 rr_5tww 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_5tww 1
2 (4)w 7 83 7 89 rr_5tww 1
3 "(4)w ov" 8 83 8 92 rr_5tww 1
4 "(1)vw ov" 9 83 9 93 rr_5tww 1
5 (1)vw 10 83 10 90 rr_5tww 1
6 (1)vw 11 83 11 90 rr_5tww 1
7 (11)s 12 83 12 90 rr_5tww 1
8 (w 13 83 13 87 rr_5tww 1
9
;(w
ARG2
;
14 83 19 6 rr_5tww 1
10 "(5) m to w" 20 83 20 95 rr_5tww 1
11 (1)VW 21 83 21 91 rr_5tww 1
12 "(6) m" 22 83 22 91 rr_5tww 1
13 (6)m 23 83 23 89 rr_5tww 1
14
;(6)m
ALA3
;
24 83 27 6 rr_5tww 1
15 "(5) m" 28 83 28 91 rr_5tww 1
16 "(5) m ov make to w" 29 83 29 103 rr_5tww 1
17 (6)m 30 83 30 89 rr_5tww 1
18 homoGlu4 32 83 37 10 rr_5tww 1
19 "(7)s make to m to w" 38 83 38 104 rr_5tww 1
20 (3)w 39 83 39 89 rr_5tww 1
21 (4)w 40 83 40 89 rr_5tww 1
22
;(4)w
ALA5
;
41 83 45 6 rr_5tww 1
23 (3)w 47 83 47 89 rr_5tww 1
24 (1)w 48 83 48 89 rr_5tww 1
25 "(5)m, ov" 49 83 49 93 rr_5tww 1
26
;(5)m
ARG6
;
50 83 54 6 rr_5tww 1
27
;(5)m to w
ALA7
;
56 83 59 6 rr_5tww 1
28 "(5)m to w" 61 83 61 94 rr_5tww 1
29
;(4)w
ALA8
;
62 83 64 6 rr_5tww 1
30 (2)vw 66 83 66 90 rr_5tww 1
31 (4)w 67 83 67 89 rr_5tww 1
32
;(4)w
ARG9
;
68 83 73 6 rr_5tww 1
33 "(6) m" 75 83 75 90 rr_5tww 1
34 "(3) w" 76 83 76 90 rr_5tww 1
35 (2)vw 77 83 77 90 rr_5tww 1
36 ALA10 78 83 81 7 rr_5tww 1
37 "(3) w ov" 82 83 82 93 rr_5tww 1
38 "(4) w" 83 83 83 90 rr_5tww 1
39 (2)vw 84 83 84 90 rr_5tww 1
40 ALA11 85 83 90 7 rr_5tww 1
41
;(4) w
ARG12
;
91 83 93 7 rr_5tww 1
42 "(6) m" 94 83 94 90 rr_5tww 1
43
;(4)w
ALA13
;
95 83 97 7 rr_5tww 1
44 "(6) m" 99 83 99 90 rr_5tww 1
45 "(4) w" 101 83 101 90 rr_5tww 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 1 1 "Not handling restraint 1, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
2 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
3 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
4 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
5 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .2.HA' (nmrStar names) not linked" rr_5tww 1
6 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
7 2 13 1 "Not handling restraint 13, item 1, resonance(s) ' .2.HN' (nmrStar names) not linked" rr_5tww 1
8 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .2.HB*' (nmrStar names) not linked" rr_5tww 1
9 2 34 1 "Not handling restraint 34, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 1
10 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .13.HN' (nmrStar names) not linked" rr_5tww 1
11 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 1
12 2 42 1 "Not handling restraint 42, item 1, resonance(s) ' .13.HN' (nmrStar names),' .12.HA' (nmrStar names) not linked" rr_5tww 1
13 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .12.HN' (nmrStar names),' .13.HN' (nmrStar names) not linked" rr_5tww 1
14 2 44 1 "Not handling restraint 44, item 1, resonance(s) ' .13.HA' (nmrStar names),' .13.H1' (nmrStar names) not linked" rr_5tww 1
15 2 45 1 "Not handling restraint 45, item 1, resonance(s) ' .13.HN' (nmrStar names),' .13.H1' (nmrStar names) not linked" rr_5tww 1
16 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .13.HN' (nmrStar names),' .12.HB*' (nmrStar names) not linked" rr_5tww 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_5tww
_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_5tww 2
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_5tww 2
2 1 . . . rr_5tww 2
3 1 . . . rr_5tww 2
4 1 . . . rr_5tww 2
5 1 . . . rr_5tww 2
6 1 . . . rr_5tww 2
7 1 . . . rr_5tww 2
8 1 . . . rr_5tww 2
9 1 . . . rr_5tww 2
10 1 . . . rr_5tww 2
11 1 . . . rr_5tww 2
12 1 . . . rr_5tww 2
13 1 . . . rr_5tww 2
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 3 3 ALA O O . . . . 1 . O rr_5tww 2
1 1 . 2 . 1 1 7 7 ALA H H . . . . 5 . HN rr_5tww 2
2 1 . 1 . 1 1 3 3 ALA O O . . . . 1 . O rr_5tww 2
2 1 . 2 . 1 1 7 7 ALA N N . . . . 5 . N rr_5tww 2
3 1 . 1 . 1 1 5 5 ALA O O . . . . 3 . O rr_5tww 2
3 1 . 2 . 1 1 9 9 ARG H H . . . . 7 . HN rr_5tww 2
4 1 . 1 . 1 1 5 5 ALA O O . . . . 3 . O rr_5tww 2
4 1 . 2 . 1 1 9 9 ARG N N . . . . 7 . N rr_5tww 2
5 1 . 1 . 1 1 6 6 ARG O O . . . . 4 . O rr_5tww 2
5 1 . 2 . 1 1 10 10 ALA H H . . . . 8 . HN rr_5tww 2
6 1 . 1 . 1 1 6 6 ARG O O . . . . 4 . O rr_5tww 2
6 1 . 2 . 1 1 10 10 ALA N N . . . . 8 . N rr_5tww 2
7 1 . 1 . 1 1 8 8 ALA O O . . . . 6 . O rr_5tww 2
7 1 . 2 . 1 1 12 12 ARG H H . . . . 10 . HN rr_5tww 2
8 1 . 1 . 1 1 8 8 ALA O O . . . . 6 . O rr_5tww 2
8 1 . 2 . 1 1 12 12 ARG N N . . . . 10 . N rr_5tww 2
9 1 . 1 . 1 1 7 7 ALA O O . . . . 5 . O rr_5tww 2
9 1 . 2 . 1 1 11 11 ALA H H . . . . 9 . HN rr_5tww 2
10 1 . 1 . 1 1 7 7 ALA O O . . . . 5 . O rr_5tww 2
10 1 . 2 . 1 1 11 11 ALA N N . . . . 9 . N rr_5tww 2
11 1 . 1 . 1 1 10 10 ALA O O . . . . 8 . O rr_5tww 2
11 1 . 2 . 1 1 14 14 NH2 N N . . . . 12 . N rr_5tww 2
12 1 . 1 . 1 1 9 9 ARG O O . . . . 7 . O rr_5tww 2
12 1 . 2 . 1 1 13 13 ALA H H . . . . 11 . HN rr_5tww 2
13 1 . 1 . 1 1 9 9 ARG O O . . . . 7 . O rr_5tww 2
13 1 . 2 . 1 1 13 13 ALA N N . . . . 11 . N rr_5tww 2
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 . . . . . . 2.0 1.7 2.42 rr_5tww 2
2 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
3 1 . . . . . . 2.0 1.7 2.42 rr_5tww 2
4 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
5 1 . . . . . . 2.0 1.7 2.42 rr_5tww 2
6 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
7 1 . . . . . . 2.0 1.7 2.42 rr_5tww 2
8 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
9 1 . . . . . . 2.0 1.7 2.42 rr_5tww 2
10 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
11 1 . . . . . . 3.0 2.7 3.42 rr_5tww 2
12 1 . . . . . . 2.0 1.7 2.52 rr_5tww 2
13 1 . . . . . . 3.0 2.7 3.52 rr_5tww 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_5tww 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 9 1 "Not handling restraint 9, item 1, resonance(s) ' .13.HN' (nmrStar names) not linked" rr_5tww 2
2 3 10 1 "Not handling restraint 10, item 1, resonance(s) ' .13.N' (nmrStar names) not linked" rr_5tww 2
3 3 11 1 "Not handling restraint 11, item 1, resonance(s) ' .13.H1' (nmrStar names) not linked" rr_5tww 2
4 3 12 1 "Not handling restraint 12, item 1, resonance(s) ' .13.NT' (nmrStar names) not linked" rr_5tww 2
5 3 15 1 "Not handling restraint 15, item 1, resonance(s) ' .2.O' (nmrStar names) not linked" rr_5tww 2
6 3 16 1 "Not handling restraint 16, item 1, resonance(s) ' .2.O' (nmrStar names) not linked" rr_5tww 2
7 3 17 1 "Not handling restraint 17, item 1, resonance(s) ' .12.HN' (nmrStar names) not linked" rr_5tww 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_5tww
_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 14-NOV-16 5TWW *TITLE ALPHA HELIX NUCLEATION BY A SIMPLE CYCLIC TETRAPEPTIDE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CYCLIC PEPTIDE ALA-ALA-ALA-UN1-ALA-ARG-ALA-ALA-ARG-ALA-ALA-
*COMPND 3 ARG-ALA; *COMPND 4 CHAIN: A; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: HOMO SAPIENS; *SOURCE 4 ORGANISM_TAXID: 9606 *KEYWDS HELIX CAP, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 5 *AUTHOR H.N.HOANG *REVDAT 1 14-DEC-16 5TWW 0
;
save_
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