Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
406649 | 1xt7 RC | 6420 | cing | 3-converted-DOCR | STAR | entry | full | 22 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1xt7
# This DOCR archive file contains, for PDB entry <1xt7>:
#
# - 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, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID rr_1xt7
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1xt7"
_Entry.NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details "Contains the remediated restraint lists and coordinates for PDB entry 1xt7"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1xt7
_Assembly.ID 1
_Assembly.Name 1xt7
_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 1638.7034
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 Daptomycin 1 $Daptomycin A . no . . . . . . rr_1xt7 1
stop_
save_
save_Daptomycin
_Entity.Sf_category entity
_Entity.Sf_framecode Daptomycin
_Entity.Entry_ID rr_1xt7
_Entity.ID 1
_Entity.Name Daptomycin
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code XWNDTGADADGXXX
_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 1638.7034
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 . DKA . rr_1xt7 1
2 . TRP . rr_1xt7 1
3 . ASN . rr_1xt7 1
4 . ASP . rr_1xt7 1
5 . THR . rr_1xt7 1
6 . GLY . rr_1xt7 1
7 . ORN . rr_1xt7 1
8 . ASP . rr_1xt7 1
9 . DAL . rr_1xt7 1
10 . ASP . rr_1xt7 1
11 . GLY . rr_1xt7 1
12 . . . rr_1xt7 1
13 . . . rr_1xt7 1
14 . . . rr_1xt7 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
. DKA 1 1 rr_1xt7 1
. TRP 2 2 rr_1xt7 1
. ASN 3 3 rr_1xt7 1
. ASP 4 4 rr_1xt7 1
. THR 5 5 rr_1xt7 1
. GLY 6 6 rr_1xt7 1
. ORN 7 7 rr_1xt7 1
. ASP 8 8 rr_1xt7 1
. DAL 9 9 rr_1xt7 1
. ASP 10 10 rr_1xt7 1
. GLY 11 11 rr_1xt7 1
. . 12 12 rr_1xt7 1
. . 13 13 rr_1xt7 1
. . 14 14 rr_1xt7 1
stop_
save_
save_chem_comp_DKA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DKA
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID DKA
_Chem_comp.Name "DECANOIC ACID"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code DKA
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C10 H20 O2"
_Chem_comp.Formula_weight 172.2668
save_
save_chem_comp_ORN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ORN
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID ORN
_Chem_comp.Name ORNITHINE
_Chem_comp.Type "L-peptide linking"
_Chem_comp.PDB_code ORN
_Chem_comp.Std_deriv_one_letter_code A
_Chem_comp.Std_deriv_three_letter_code Ala
_Chem_comp.Std_deriv_PDB_code ALA
_Chem_comp.Std_deriv_chem_comp_name ALANINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C5 H11 N2 O"
_Chem_comp.Formula_weight 115.1547
save_
save_chem_comp_DAL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DAL
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID DAL
_Chem_comp.Name D-alanine
_Chem_comp.Type "L-peptide linking"
_Chem_comp.PDB_code DAL
_Chem_comp.Std_deriv_one_letter_code A
_Chem_comp.Std_deriv_three_letter_code Ala
_Chem_comp.Std_deriv_PDB_code ALA
_Chem_comp.Std_deriv_chem_comp_name ALANINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C3 H5 N O"
_Chem_comp.Formula_weight 71.0786
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
D-alanine name rr_1xt7 DAL
stop_
save_
save_chem_comp_DSN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DSN
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID 1
_Chem_comp.Name Dsn
_Chem_comp.Type "L-peptide linking"
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C3 H5 N O2"
_Chem_comp.Formula_weight 87.078
save_
save_chem_comp_LME
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_LME
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID 2
_Chem_comp.Name Lme
_Chem_comp.Type "L-peptide linking"
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C6 H9 N O3"
_Chem_comp.Formula_weight 143.142
save_
save_chem_comp_KYN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_KYN
_Chem_comp.Entry_ID rr_1xt7
_Chem_comp.ID 3
_Chem_comp.Name Kyn
_Chem_comp.Type "L-peptide COOH carboxy terminus"
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C10 H10 N2 O2"
_Chem_comp.Formula_weight 190.2012
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_1xt7
_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 1
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_1xt7
_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_1xt7 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_1xt7 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 DKA C1 C 1.495 -10.401 5.364 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C1 . . . . . . . . . rr_1xt7 1
. 1 . 2 . 1 1 1 DKA C10 C 11.838 -8.848 6.271 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C10 . . . . . . . . . rr_1xt7 1
. 1 . 3 . 1 1 1 DKA C2 C 2.957 -10.031 5.519 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C2 . . . . . . . . . rr_1xt7 1
. 1 . 4 . 1 1 1 DKA C3 C 3.519 -9.081 4.427 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C3 . . . . . . . . . rr_1xt7 1
. 1 . 5 . 1 1 1 DKA C4 C 4.962 -8.592 4.728 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C4 . . . . . . . . . rr_1xt7 1
. 1 . 6 . 1 1 1 DKA C5 C 6.021 -9.721 4.607 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C5 . . . . . . . . . rr_1xt7 1
. 1 . 7 . 1 1 1 DKA C6 C 7.457 -9.167 4.813 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C6 . . . . . . . . . rr_1xt7 1
. 1 . 8 . 1 1 1 DKA C7 C 8.517 -10.249 4.681 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C7 . . . . . . . . . rr_1xt7 1
. 1 . 9 . 1 1 1 DKA C8 C 9.976 -9.770 4.775 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C8 . . . . . . . . . rr_1xt7 1
. 1 . 10 . 1 1 1 DKA C9 C 10.351 -9.272 6.197 . . . 1.0 . . . . . . . . . . . . A . 1 DKA C9 . . . . . . . . . rr_1xt7 1
. 1 . 11 . 1 1 1 DKA H101 H 12.482 -9.696 6.032 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H101 . . . . . . . . . rr_1xt7 1
. 1 . 12 . 1 1 1 DKA H102 H 12.068 -8.503 7.281 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H102 . . . . . . . . . rr_1xt7 1
. 1 . 13 . 1 1 1 DKA H103 H 12.032 -8.038 5.567 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H103 . . . . . . . . . rr_1xt7 1
. 1 . 14 . 1 1 1 DKA H21 H 3.538 -10.956 5.526 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H21 . . . . . . . . . rr_1xt7 1
. 1 . 15 . 1 1 1 DKA H22 H 3.069 -9.546 6.493 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H22 . . . . . . . . . rr_1xt7 1
. 1 . 16 . 1 1 1 DKA H31 H 2.880 -8.197 4.364 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H31 . . . . . . . . . rr_1xt7 1
. 1 . 17 . 1 1 1 DKA H32 H 3.508 -9.587 3.459 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H32 . . . . . . . . . rr_1xt7 1
. 1 . 18 . 1 1 1 DKA H41 H 4.997 -8.163 5.732 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H41 . . . . . . . . . rr_1xt7 1
. 1 . 19 . 1 1 1 DKA H42 H 5.208 -7.807 4.010 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H42 . . . . . . . . . rr_1xt7 1
. 1 . 20 . 1 1 1 DKA H51 H 5.471 -9.911 3.533 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H51 . . . . . . . . . rr_1xt7 1
. 1 . 21 . 1 1 1 DKA H52 H 5.826 -10.487 5.361 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H52 . . . . . . . . . rr_1xt7 1
. 1 . 22 . 1 1 1 DKA H61 H 7.522 -8.719 5.806 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H61 . . . . . . . . . rr_1xt7 1
. 1 . 23 . 1 1 1 DKA H62 H 7.656 -8.398 4.063 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H62 . . . . . . . . . rr_1xt7 1
. 1 . 24 . 1 1 1 DKA H71 H 8.352 -11.044 5.459 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H71 . . . . . . . . . rr_1xt7 1
. 1 . 25 . 1 1 1 DKA H72 H 8.393 -10.777 3.708 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H72 . . . . . . . . . rr_1xt7 1
. 1 . 26 . 1 1 1 DKA H81 H 10.646 -10.589 4.503 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H81 . . . . . . . . . rr_1xt7 1
. 1 . 27 . 1 1 1 DKA H82 H 10.116 -8.960 4.056 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H82 . . . . . . . . . rr_1xt7 1
. 1 . 28 . 1 1 1 DKA H91 H 10.177 -10.072 6.920 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H91 . . . . . . . . . rr_1xt7 1
. 1 . 29 . 1 1 1 DKA H92 H 9.731 -8.414 6.464 . . . 1.0 . . . . . . . . . . . . A . 1 DKA H92 . . . . . . . . . rr_1xt7 1
. 1 . 30 . 1 1 1 DKA O1 O 0.952 -10.983 6.344 . . . 1.0 . . . . . . . . . . . . A . 1 DKA O1 . . . . . . . . . rr_1xt7 1
. 1 . 31 . 1 1 2 TRP C C -1.041 -10.632 2.729 . . . 1.0 . . . . . . . . . . . . A . 2 TRP C . . . . . . . . . rr_1xt7 1
. 1 . 32 . 1 1 2 TRP CA C -0.651 -10.396 4.177 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CA . . . . . . . . . rr_1xt7 1
. 1 . 33 . 1 1 2 TRP CB C -1.504 -9.248 4.794 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CB . . . . . . . . . rr_1xt7 1
. 1 . 34 . 1 1 2 TRP CD1 C -1.636 -7.331 3.033 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CD1 . . . . . . . . . rr_1xt7 1
. 1 . 35 . 1 1 2 TRP CD2 C -0.195 -6.993 4.698 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CD2 . . . . . . . . . rr_1xt7 1
. 1 . 36 . 1 1 2 TRP CE2 C -0.157 -5.943 3.772 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CE2 . . . . . . . . . rr_1xt7 1
. 1 . 37 . 1 1 2 TRP CE3 C 0.632 -7.008 5.829 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CE3 . . . . . . . . . rr_1xt7 1
. 1 . 38 . 1 1 2 TRP CG C -1.155 -7.899 4.227 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CG . . . . . . . . . rr_1xt7 1
. 1 . 39 . 1 1 2 TRP CH2 C 1.571 -4.875 5.073 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CH2 . . . . . . . . . rr_1xt7 1
. 1 . 40 . 1 1 2 TRP CZ2 C 0.731 -4.869 3.943 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CZ2 . . . . . . . . . rr_1xt7 1
. 1 . 41 . 1 1 2 TRP CZ3 C 1.522 -5.931 6.007 . . . 1.0 . . . . . . . . . . . . A . 2 TRP CZ3 . . . . . . . . . rr_1xt7 1
. 1 . 42 . 1 1 2 TRP H H 1.207 -9.592 3.552 . . . 1.0 . . . . . . . . . . . . A . 2 TRP H . . . . . . . . . rr_1xt7 1
. 1 . 43 . 1 1 2 TRP HA H -0.872 -11.314 4.730 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HA . . . . . . . . . rr_1xt7 1
. 1 . 44 . 1 1 2 TRP HB2 H -2.563 -9.449 4.614 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HB2 . . . . . . . . . rr_1xt7 1
. 1 . 45 . 1 1 2 TRP HB3 H -1.346 -9.232 5.874 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HB3 . . . . . . . . . rr_1xt7 1
. 1 . 46 . 1 1 2 TRP HD1 H -2.353 -7.762 2.404 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HD1 . . . . . . . . . rr_1xt7 1
. 1 . 47 . 1 1 2 TRP HE1 H -1.181 -5.597 2.022 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HE1 . . . . . . . . . rr_1xt7 1
. 1 . 48 . 1 1 2 TRP HE3 H 0.596 -7.797 6.524 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HE3 . . . . . . . . . rr_1xt7 1
. 1 . 49 . 1 1 2 TRP HH2 H 2.244 -4.082 5.223 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HH2 . . . . . . . . . rr_1xt7 1
. 1 . 50 . 1 1 2 TRP HZ2 H 0.769 -4.083 3.247 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HZ2 . . . . . . . . . rr_1xt7 1
. 1 . 51 . 1 1 2 TRP HZ3 H 2.158 -5.916 6.842 . . . 1.0 . . . . . . . . . . . . A . 2 TRP HZ3 . . . . . . . . . rr_1xt7 1
. 1 . 52 . 1 1 2 TRP N N 0.783 -10.123 4.285 . . . 1.0 . . . . . . . . . . . . A . 2 TRP N . . . . . . . . . rr_1xt7 1
. 1 . 53 . 1 1 2 TRP NE1 N -1.022 -6.182 2.809 . . . 1.0 . . . . . . . . . . . . A . 2 TRP NE1 . . . . . . . . . rr_1xt7 1
. 1 . 54 . 1 1 2 TRP O O -0.459 -9.975 1.821 . . . 1.0 . . . . . . . . . . . . A . 2 TRP O . . . . . . . . . rr_1xt7 1
. 1 . 55 . 1 1 3 ASN C C -1.251 -12.129 0.162 . . . 1.0 . . . . . . . . . . . . A . 3 ASN C . . . . . . . . . rr_1xt7 1
. 1 . 56 . 1 1 3 ASN CA C -2.426 -11.845 1.069 . . . 1.0 . . . . . . . . . . . . A . 3 ASN CA . . . . . . . . . rr_1xt7 1
. 1 . 57 . 1 1 3 ASN CB C -3.325 -10.675 0.508 . . . 1.0 . . . . . . . . . . . . A . 3 ASN CB . . . . . . . . . rr_1xt7 1
. 1 . 58 . 1 1 3 ASN CG C -4.605 -10.529 1.296 . . . 1.0 . . . . . . . . . . . . A . 3 ASN CG . . . . . . . . . rr_1xt7 1
. 1 . 59 . 1 1 3 ASN H H -2.434 -12.001 3.176 . . . 1.0 . . . . . . . . . . . . A . 3 ASN H . . . . . . . . . rr_1xt7 1
. 1 . 60 . 1 1 3 ASN HA H -3.041 -12.721 1.111 . . . 1.0 . . . . . . . . . . . . A . 3 ASN HA . . . . . . . . . rr_1xt7 1
. 1 . 61 . 1 1 3 ASN HB2 H -2.784 -9.727 0.528 . . . 1.0 . . . . . . . . . . . . A . 3 ASN HB2 . . . . . . . . . rr_1xt7 1
. 1 . 62 . 1 1 3 ASN HB3 H -3.576 -10.906 -0.528 . . . 1.0 . . . . . . . . . . . . A . 3 ASN HB3 . . . . . . . . . rr_1xt7 1
. 1 . 63 . 1 1 3 ASN HD21 H -5.773 -11.520 -0.016 . . . 1.0 . . . . . . . . . . . . A . 3 ASN HD21 . . . . . . . . . rr_1xt7 1
. 1 . 64 . 1 1 3 ASN HD22 H -6.584 -10.901 1.365 . . . 1.0 . . . . . . . . . . . . A . 3 ASN HD22 . . . . . . . . . rr_1xt7 1
. 1 . 65 . 1 1 3 ASN N N -1.973 -11.523 2.429 . . . 1.0 . . . . . . . . . . . . A . 3 ASN N . . . . . . . . . rr_1xt7 1
. 1 . 66 . 1 1 3 ASN ND2 N -5.742 -11.024 0.846 . . . 1.0 . . . . . . . . . . . . A . 3 ASN ND2 . . . . . . . . . rr_1xt7 1
. 1 . 67 . 1 1 3 ASN O O -1.021 -11.407 -0.848 . . . 1.0 . . . . . . . . . . . . A . 3 ASN O . . . . . . . . . rr_1xt7 1
. 1 . 68 . 1 1 3 ASN OD1 O -4.596 -9.873 2.374 . . . 1.0 . . . . . . . . . . . . A . 3 ASN OD1 . . . . . . . . . rr_1xt7 1
. 1 . 69 . 1 1 4 ASP C C -0.202 -14.316 -1.720 . . . 1.0 . . . . . . . . . . . . A . 4 ASP C . . . . . . . . . rr_1xt7 1
. 1 . 70 . 1 1 4 ASP CA C 0.506 -13.680 -0.563 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CA . . . . . . . . . rr_1xt7 1
. 1 . 71 . 1 1 4 ASP CB C 1.479 -14.688 0.135 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CB . . . . . . . . . rr_1xt7 1
. 1 . 72 . 1 1 4 ASP CG C 2.318 -14.013 1.197 . . . 1.0 . . . . . . . . . . . . A . 4 ASP CG . . . . . . . . . rr_1xt7 1
. 1 . 73 . 1 1 4 ASP H H -0.741 -13.768 1.188 . . . 1.0 . . . . . . . . . . . . A . 4 ASP H . . . . . . . . . rr_1xt7 1
. 1 . 74 . 1 1 4 ASP HA H 1.097 -12.833 -0.898 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HA . . . . . . . . . rr_1xt7 1
. 1 . 75 . 1 1 4 ASP HB2 H 0.917 -15.506 0.592 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB2 . . . . . . . . . rr_1xt7 1
. 1 . 76 . 1 1 4 ASP HB3 H 2.136 -15.110 -0.629 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HB3 . . . . . . . . . rr_1xt7 1
. 1 . 77 . 1 1 4 ASP HD2 H 4.008 -14.084 0.264 . . . 1.0 . . . . . . . . . . . . A . 4 ASP HD2 . . . . . . . . . rr_1xt7 1
. 1 . 78 . 1 1 4 ASP N N -0.501 -13.191 0.408 . . . 1.0 . . . . . . . . . . . . A . 4 ASP N . . . . . . . . . rr_1xt7 1
. 1 . 79 . 1 1 4 ASP O O 0.147 -13.970 -2.883 . . . 1.0 . . . . . . . . . . . . A . 4 ASP O . . . . . . . . . rr_1xt7 1
. 1 . 80 . 1 1 4 ASP OD1 O 1.737 -13.587 2.353 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD1 . . . . . . . . . rr_1xt7 1
. 1 . 81 . 1 1 4 ASP OD2 O 3.555 -13.863 1.044 . . . 1.0 . . . . . . . . . . . . A . 4 ASP OD2 . . . . . . . . . rr_1xt7 1
. 1 . 82 . 1 1 5 THR C C -2.983 -14.136 -3.038 . . . 1.0 . . . . . . . . . . . . A . 5 THR C . . . . . . . . . rr_1xt7 1
. 1 . 83 . 1 1 5 THR CA C -2.234 -15.380 -2.594 . . . 1.0 . . . . . . . . . . . . A . 5 THR CA . . . . . . . . . rr_1xt7 1
. 1 . 84 . 1 1 5 THR CB C -3.279 -16.439 -2.115 . . . 1.0 . . . . . . . . . . . . A . 5 THR CB . . . . . . . . . rr_1xt7 1
. 1 . 85 . 1 1 5 THR CG2 C -2.631 -17.843 -1.997 . . . 1.0 . . . . . . . . . . . . A . 5 THR CG2 . . . . . . . . . rr_1xt7 1
. 1 . 86 . 1 1 5 THR H H -1.549 -15.257 -0.587 . . . 1.0 . . . . . . . . . . . . A . 5 THR H . . . . . . . . . rr_1xt7 1
. 1 . 87 . 1 1 5 THR HA H -1.684 -15.785 -3.448 . . . 1.0 . . . . . . . . . . . . A . 5 THR HA . . . . . . . . . rr_1xt7 1
. 1 . 88 . 1 1 5 THR HB H -4.077 -16.509 -2.853 . . . 1.0 . . . . . . . . . . . . A . 5 THR HB . . . . . . . . . rr_1xt7 1
. 1 . 89 . 1 1 5 THR HG21 H -3.378 -18.564 -1.663 . . . 1.0 . . . . . . . . . . . . A . 5 THR HG21 . . . . . . . . . rr_1xt7 1
. 1 . 90 . 1 1 5 THR HG22 H -2.248 -18.158 -2.971 . . . 1.0 . . . . . . . . . . . . A . 5 THR HG22 . . . . . . . . . rr_1xt7 1
. 1 . 91 . 1 1 5 THR HG23 H -1.811 -17.824 -1.279 . . . 1.0 . . . . . . . . . . . . A . 5 THR HG23 . . . . . . . . . rr_1xt7 1
. 1 . 92 . 1 1 5 THR N N -1.285 -15.052 -1.528 . . . 1.0 . . . . . . . . . . . . A . 5 THR N . . . . . . . . . rr_1xt7 1
. 1 . 93 . 1 1 5 THR O O -3.203 -13.243 -2.177 . . . 1.0 . . . . . . . . . . . . A . 5 THR O . . . . . . . . . rr_1xt7 1
. 1 . 94 . 1 1 5 THR OG1 O -3.796 -16.102 -0.857 . . . 1.0 . . . . . . . . . . . . A . 5 THR OG1 . . . . . . . . . rr_1xt7 1
. 1 . 95 . 1 1 6 GLY C C -4.292 -11.682 -4.471 . . . 1.0 . . . . . . . . . . . . A . 6 GLY C . . . . . . . . . rr_1xt7 1
. 1 . 96 . 1 1 6 GLY CA C -4.548 -13.159 -4.680 . . . 1.0 . . . . . . . . . . . . A . 6 GLY CA . . . . . . . . . rr_1xt7 1
. 1 . 97 . 1 1 6 GLY H H -3.290 -14.830 -4.880 . . . 1.0 . . . . . . . . . . . . A . 6 GLY H . . . . . . . . . rr_1xt7 1
. 1 . 98 . 1 1 6 GLY HA2 H -4.719 -13.320 -5.748 . . . 1.0 . . . . . . . . . . . . A . 6 GLY HA2 . . . . . . . . . rr_1xt7 1
. 1 . 99 . 1 1 6 GLY HA3 H -5.469 -13.435 -4.163 . . . 1.0 . . . . . . . . . . . . A . 6 GLY HA3 . . . . . . . . . rr_1xt7 1
. 1 . 100 . 1 1 6 GLY N N -3.485 -14.069 -4.262 . . . 1.0 . . . . . . . . . . . . A . 6 GLY N . . . . . . . . . rr_1xt7 1
. 1 . 101 . 1 1 6 GLY O O -3.982 -10.996 -5.484 . . . 1.0 . . . . . . . . . . . . A . 6 GLY O . . . . . . . . . rr_1xt7 1
. 1 . 102 . 1 1 7 ORN C C -6.171 -9.268 -3.623 . . . 1.0 . . . . . . . . . . . . A . 7 ORN C . . . . . . . . . rr_1xt7 1
. 1 . 103 . 1 1 7 ORN CA C -4.808 -9.678 -3.090 . . . 1.0 . . . . . . . . . . . . A . 7 ORN CA . . . . . . . . . rr_1xt7 1
. 1 . 104 . 1 1 7 ORN CB C -3.651 -8.760 -3.586 . . . 1.0 . . . . . . . . . . . . A . 7 ORN CB . . . . . . . . . rr_1xt7 1
. 1 . 105 . 1 1 7 ORN CD C -1.120 -8.238 -3.444 . . . 1.0 . . . . . . . . . . . . A . 7 ORN CD . . . . . . . . . rr_1xt7 1
. 1 . 106 . 1 1 7 ORN CG C -2.273 -9.180 -3.005 . . . 1.0 . . . . . . . . . . . . A . 7 ORN CG . . . . . . . . . rr_1xt7 1
. 1 . 107 . 1 1 7 ORN H H -4.960 -11.712 -2.598 . . . 1.0 . . . . . . . . . . . . A . 7 ORN H . . . . . . . . . rr_1xt7 1
. 1 . 108 . 1 1 7 ORN HA H -4.860 -9.539 -2.004 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HA . . . . . . . . . rr_1xt7 1
. 1 . 109 . 1 1 7 ORN HB2 H -3.604 -8.763 -4.675 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HB2 . . . . . . . . . rr_1xt7 1
. 1 . 110 . 1 1 7 ORN HB3 H -3.869 -7.740 -3.260 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HB3 . . . . . . . . . rr_1xt7 1
. 1 . 111 . 1 1 7 ORN HD2 H -1.135 -8.125 -4.531 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HD2 . . . . . . . . . rr_1xt7 1
. 1 . 112 . 1 1 7 ORN HD3 H -0.172 -8.706 -3.164 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HD3 . . . . . . . . . rr_1xt7 1
. 1 . 113 . 1 1 7 ORN HE1 H -1.193 -6.996 -1.792 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HE1 . . . . . . . . . rr_1xt7 1
. 1 . 114 . 1 1 7 ORN HE2 H -2.024 -6.405 -3.104 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HE2 . . . . . . . . . rr_1xt7 1
. 1 . 115 . 1 1 7 ORN HE3 H -0.370 -6.357 -3.080 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HE3 . . . . . . . . . rr_1xt7 1
. 1 . 116 . 1 1 7 ORN HG2 H -2.035 -10.190 -3.348 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HG2 . . . . . . . . . rr_1xt7 1
. 1 . 117 . 1 1 7 ORN HG3 H -2.323 -9.188 -1.916 . . . 1.0 . . . . . . . . . . . . A . 7 ORN HG3 . . . . . . . . . rr_1xt7 1
. 1 . 118 . 1 1 7 ORN N N -4.619 -11.112 -3.321 . . . 1.0 . . . . . . . . . . . . A . 7 ORN N . . . . . . . . . rr_1xt7 1
. 1 . 119 . 1 1 7 ORN NE N -1.187 -6.904 -2.808 . . . 1.0 . . . . . . . . . . . . A . 7 ORN NE . . . . . . . . . rr_1xt7 1
. 1 . 120 . 1 1 7 ORN O O -6.301 -8.182 -4.253 . . . 1.0 . . . . . . . . . . . . A . 7 ORN O . . . . . . . . . rr_1xt7 1
. 1 . 121 . 1 1 8 ASP C C -9.562 -10.613 -3.037 . . . 1.0 . . . . . . . . . . . . A . 8 ASP C . . . . . . . . . rr_1xt7 1
. 1 . 122 . 1 1 8 ASP CA C -8.589 -9.715 -3.782 . . . 1.0 . . . . . . . . . . . . A . 8 ASP CA . . . . . . . . . rr_1xt7 1
. 1 . 123 . 1 1 8 ASP CB C -8.773 -9.893 -5.316 . . . 1.0 . . . . . . . . . . . . A . 8 ASP CB . . . . . . . . . rr_1xt7 1
. 1 . 124 . 1 1 8 ASP CG C -10.053 -9.244 -5.789 . . . 1.0 . . . . . . . . . . . . A . 8 ASP CG . . . . . . . . . rr_1xt7 1
. 1 . 125 . 1 1 8 ASP H H -7.077 -10.869 -2.844 . . . 1.0 . . . . . . . . . . . . A . 8 ASP H . . . . . . . . . rr_1xt7 1
. 1 . 126 . 1 1 8 ASP HA H -8.789 -8.673 -3.514 . . . 1.0 . . . . . . . . . . . . A . 8 ASP HA . . . . . . . . . rr_1xt7 1
. 1 . 127 . 1 1 8 ASP HB2 H -7.944 -9.423 -5.848 . . . 1.0 . . . . . . . . . . . . A . 8 ASP HB2 . . . . . . . . . rr_1xt7 1
. 1 . 128 . 1 1 8 ASP HB3 H -8.774 -10.956 -5.564 . . . 1.0 . . . . . . . . . . . . A . 8 ASP HB3 . . . . . . . . . rr_1xt7 1
. 1 . 129 . 1 1 8 ASP HD2 H -10.947 -10.838 -6.403 . . . 1.0 . . . . . . . . . . . . A . 8 ASP HD2 . . . . . . . . . rr_1xt7 1
. 1 . 130 . 1 1 8 ASP N N -7.223 -10.030 -3.363 . . . 1.0 . . . . . . . . . . . . A . 8 ASP N . . . . . . . . . rr_1xt7 1
. 1 . 131 . 1 1 8 ASP O O -9.304 -11.847 -2.963 . . . 1.0 . . . . . . . . . . . . A . 8 ASP O . . . . . . . . . rr_1xt7 1
. 1 . 132 . 1 1 8 ASP OD1 O -10.199 -7.845 -5.680 . . . 1.0 . . . . . . . . . . . . A . 8 ASP OD1 . . . . . . . . . rr_1xt7 1
. 1 . 133 . 1 1 8 ASP OD2 O -10.998 -9.908 -6.298 . . . 1.0 . . . . . . . . . . . . A . 8 ASP OD2 . . . . . . . . . rr_1xt7 1
. 1 . 134 . 1 1 9 DAL C C -12.037 -12.173 -2.335 . . . 1.0 . . . . . . . . . . . . A . 9 DAL C . . . . . . . . . rr_1xt7 1
. 1 . 135 . 1 1 9 DAL CA C -11.589 -10.889 -1.657 . . . 1.0 . . . . . . . . . . . . A . 9 DAL CA . . . . . . . . . rr_1xt7 1
. 1 . 136 . 1 1 9 DAL CB C -10.971 -11.143 -0.255 . . . 1.0 . . . . . . . . . . . . A . 9 DAL CB . . . . . . . . . rr_1xt7 1
. 1 . 137 . 1 1 9 DAL H H -10.806 -9.128 -2.531 . . . 1.0 . . . . . . . . . . . . A . 9 DAL H . . . . . . . . . rr_1xt7 1
. 1 . 138 . 1 1 9 DAL HA H -12.486 -10.275 -1.514 . . . 1.0 . . . . . . . . . . . . A . 9 DAL HA . . . . . . . . . rr_1xt7 1
. 1 . 139 . 1 1 9 DAL HB1 H -10.105 -11.802 -0.335 . . . 1.0 . . . . . . . . . . . . A . 9 DAL HB1 . . . . . . . . . rr_1xt7 1
. 1 . 140 . 1 1 9 DAL HB2 H -11.711 -11.604 0.401 . . . 1.0 . . . . . . . . . . . . A . 9 DAL HB2 . . . . . . . . . rr_1xt7 1
. 1 . 141 . 1 1 9 DAL HB3 H -10.655 -10.196 0.185 . . . 1.0 . . . . . . . . . . . . A . 9 DAL HB3 . . . . . . . . . rr_1xt7 1
. 1 . 142 . 1 1 9 DAL N N -10.650 -10.113 -2.471 . . . 1.0 . . . . . . . . . . . . A . 9 DAL N . . . . . . . . . rr_1xt7 1
. 1 . 143 . 1 1 9 DAL O O -12.110 -13.233 -1.653 . . . 1.0 . . . . . . . . . . . . A . 9 DAL O . . . . . . . . . rr_1xt7 1
. 1 . 144 . 1 1 10 ASP C C -11.936 -13.458 -5.662 . . . 1.0 . . . . . . . . . . . . A . 10 ASP C . . . . . . . . . rr_1xt7 1
. 1 . 145 . 1 1 10 ASP CA C -12.699 -13.403 -4.348 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CA . . . . . . . . . rr_1xt7 1
. 1 . 146 . 1 1 10 ASP CB C -14.243 -13.458 -4.519 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CB . . . . . . . . . rr_1xt7 1
. 1 . 147 . 1 1 10 ASP CG C -14.689 -14.779 -5.096 . . . 1.0 . . . . . . . . . . . . A . 10 ASP CG . . . . . . . . . rr_1xt7 1
. 1 . 148 . 1 1 10 ASP H H -12.323 -11.326 -4.131 . . . 1.0 . . . . . . . . . . . . A . 10 ASP H . . . . . . . . . rr_1xt7 1
. 1 . 149 . 1 1 10 ASP HA H -12.403 -14.277 -3.765 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HA . . . . . . . . . rr_1xt7 1
. 1 . 150 . 1 1 10 ASP HB2 H -14.714 -13.338 -3.540 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HB2 . . . . . . . . . rr_1xt7 1
. 1 . 151 . 1 1 10 ASP HB3 H -14.574 -12.640 -5.161 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HB3 . . . . . . . . . rr_1xt7 1
. 1 . 152 . 1 1 10 ASP HD2 H -15.539 -15.630 -6.597 . . . 1.0 . . . . . . . . . . . . A . 10 ASP HD2 . . . . . . . . . rr_1xt7 1
. 1 . 153 . 1 1 10 ASP N N -12.326 -12.188 -3.627 . . . 1.0 . . . . . . . . . . . . A . 10 ASP N . . . . . . . . . rr_1xt7 1
. 1 . 154 . 1 1 10 ASP O O -12.540 -13.241 -6.750 . . . 1.0 . . . . . . . . . . . . A . 10 ASP O . . . . . . . . . rr_1xt7 1
. 1 . 155 . 1 1 10 ASP OD1 O -14.484 -15.928 -4.395 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD1 . . . . . . . . . rr_1xt7 1
. 1 . 156 . 1 1 10 ASP OD2 O -15.254 -14.815 -6.223 . . . 1.0 . . . . . . . . . . . . A . 10 ASP OD2 . . . . . . . . . rr_1xt7 1
. 1 . 157 . 1 1 11 GLY C C -8.475 -14.366 -6.622 . . . 1.0 . . . . . . . . . . . . A . 11 GLY C . . . . . . . . . rr_1xt7 1
. 1 . 158 . 1 1 11 GLY CA C -9.842 -13.773 -6.880 . . . 1.0 . . . . . . . . . . . . A . 11 GLY CA . . . . . . . . . rr_1xt7 1
. 1 . 159 . 1 1 11 GLY H H -10.174 -13.826 -4.786 . . . 1.0 . . . . . . . . . . . . A . 11 GLY H . . . . . . . . . rr_1xt7 1
. 1 . 160 . 1 1 11 GLY HA2 H -10.361 -14.368 -7.635 . . . 1.0 . . . . . . . . . . . . A . 11 GLY HA2 . . . . . . . . . rr_1xt7 1
. 1 . 161 . 1 1 11 GLY HA3 H -9.716 -12.760 -7.268 . . . 1.0 . . . . . . . . . . . . A . 11 GLY HA3 . . . . . . . . . rr_1xt7 1
. 1 . 162 . 1 1 11 GLY N N -10.640 -13.728 -5.661 . . . 1.0 . . . . . . . . . . . . A . 11 GLY N . . . . . . . . . rr_1xt7 1
. 1 . 163 . 1 1 11 GLY O O -7.622 -13.660 -6.016 . . . 1.0 . . . . . . . . . . . . A . 11 GLY O . . . . . . . . . rr_1xt7 1
. 1 . 164 . 1 1 12 . C C -6.653 -16.770 -5.526 . . . 1.0 . . . . . . . . . . . . A . 12 DSN C . . . . . . . . . rr_1xt7 1
. 1 . 165 . 1 1 12 . CA C -6.848 -16.184 -6.911 . . . 1.0 . . . . . . . . . . . . A . 12 DSN CA . . . . . . . . . rr_1xt7 1
. 1 . 166 . 1 1 12 . CB C -6.643 -17.296 -7.979 . . . 1.0 . . . . . . . . . . . . A . 12 DSN CB . . . . . . . . . rr_1xt7 1
. 1 . 167 . 1 1 12 . H H -8.885 -16.106 -7.519 . . . 1.0 . . . . . . . . . . . . A . 12 DSN H . . . . . . . . . rr_1xt7 1
. 1 . 168 . 1 1 12 . HA H -6.085 -15.417 -7.077 . . . 1.0 . . . . . . . . . . . . A . 12 DSN HA . . . . . . . . . rr_1xt7 1
. 1 . 169 . 1 1 12 . HB2 H -7.372 -18.094 -7.819 . . . 1.0 . . . . . . . . . . . . A . 12 DSN HB2 . . . . . . . . . rr_1xt7 1
. 1 . 170 . 1 1 12 . HB3 H -6.798 -16.879 -8.977 . . . 1.0 . . . . . . . . . . . . A . 12 DSN HB3 . . . . . . . . . rr_1xt7 1
. 1 . 171 . 1 1 12 . HG H -4.702 -17.149 -8.016 . . . 1.0 . . . . . . . . . . . . A . 12 DSN HG . . . . . . . . . rr_1xt7 1
. 1 . 172 . 1 1 12 . N N -8.167 -15.567 -7.078 . . . 1.0 . . . . . . . . . . . . A . 12 DSN N . . . . . . . . . rr_1xt7 1
. 1 . 173 . 1 1 12 . O O -5.477 -16.787 -5.067 . . . 1.0 . . . . . . . . . . . . A . 12 DSN O . . . . . . . . . rr_1xt7 1
. 1 . 174 . 1 1 12 . OG O -5.533 -17.867 -7.908 . . . 1.0 . . . . . . . . . . . . A . 12 DSN OG . . . . . . . . . rr_1xt7 1
. 1 . 175 . 1 1 13 . C C -6.794 -17.195 -2.449 . . . 1.0 . . . . . . . . . . . . A . 13 LME C . . . . . . . . . rr_1xt7 1
. 1 . 176 . 1 1 13 . C1 C -5.791 -19.677 -4.123 . . . 1.0 . . . . . . . . . . . . A . 13 LME C1 . . . . . . . . . rr_1xt7 1
. 1 . 177 . 1 1 13 . CA C -7.596 -17.916 -3.525 . . . 1.0 . . . . . . . . . . . . A . 13 LME CA . . . . . . . . . rr_1xt7 1
. 1 . 178 . 1 1 13 . CB C -7.247 -19.438 -3.656 . . . 1.0 . . . . . . . . . . . . A . 13 LME CB . . . . . . . . . rr_1xt7 1
. 1 . 179 . 1 1 13 . CD C -9.677 -20.046 -4.143 . . . 1.0 . . . . . . . . . . . . A . 13 LME CD . . . . . . . . . rr_1xt7 1
. 1 . 180 . 1 1 13 . CG C -8.243 -20.189 -4.593 . . . 1.0 . . . . . . . . . . . . A . 13 LME CG . . . . . . . . . rr_1xt7 1
. 1 . 181 . 1 1 13 . H H -8.573 -17.234 -5.260 . . . 1.0 . . . . . . . . . . . . A . 13 LME H . . . . . . . . . rr_1xt7 1
. 1 . 182 . 1 1 13 . H11 H -5.669 -19.399 -5.174 . . . 1.0 . . . . . . . . . . . . A . 13 LME H11 . . . . . . . . . rr_1xt7 1
. 1 . 183 . 1 1 13 . H12 H -5.085 -19.146 -3.514 . . . 1.0 . . . . . . . . . . . . A . 13 LME H12 . . . . . . . . . rr_1xt7 1
. 1 . 184 . 1 1 13 . H13 H -5.565 -20.764 -4.049 . . . 1.0 . . . . . . . . . . . . A . 13 LME H13 . . . . . . . . . rr_1xt7 1
. 1 . 185 . 1 1 13 . HA H -8.618 -17.889 -3.131 . . . 1.0 . . . . . . . . . . . . A . 13 LME HA . . . . . . . . . rr_1xt7 1
. 1 . 186 . 1 1 13 . HB H -7.342 -19.887 -2.661 . . . 1.0 . . . . . . . . . . . . A . 13 LME HB . . . . . . . . . rr_1xt7 1
. 1 . 187 . 1 1 13 . HE2 H -11.406 -19.343 -4.614 . . . 1.0 . . . . . . . . . . . . A . 13 LME HE2 . . . . . . . . . rr_1xt7 1
. 1 . 188 . 1 1 13 . HG2 H -7.996 -21.254 -4.601 . . . 1.0 . . . . . . . . . . . . A . 13 LME HG2 . . . . . . . . . rr_1xt7 1
. 1 . 189 . 1 1 13 . HG3 H -8.146 -19.811 -5.613 . . . 1.0 . . . . . . . . . . . . A . 13 LME HG3 . . . . . . . . . rr_1xt7 1
. 1 . 190 . 1 1 13 . N N -7.673 -17.247 -4.828 . . . 1.0 . . . . . . . . . . . . A . 13 LME N . . . . . . . . . rr_1xt7 1
. 1 . 191 . 1 1 13 . O O -6.528 -17.838 -1.395 . . . 1.0 . . . . . . . . . . . . A . 13 LME O . . . . . . . . . rr_1xt7 1
. 1 . 192 . 1 1 13 . OE1 O -10.064 -20.543 -2.936 . . . 1.0 . . . . . . . . . . . . A . 13 LME OE1 . . . . . . . . . rr_1xt7 1
. 1 . 193 . 1 1 13 . OE2 O -10.510 -19.449 -4.880 . . . 1.0 . . . . . . . . . . . . A . 13 LME OE2 . . . . . . . . . rr_1xt7 1
. 1 . 194 . 1 1 14 . C C -5.055 -15.732 -0.494 . . . 1.0 . . . . . . . . . . . . A . 14 KYN C . . . . . . . . . rr_1xt7 1
. 1 . 195 . 1 1 14 . C1 C -8.211 -15.191 0.053 . . . 1.0 . . . . . . . . . . . . A . 14 KYN C1 . . . . . . . . . rr_1xt7 1
. 1 . 196 . 1 1 14 . CA C -6.046 -15.056 -1.427 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CA . . . . . . . . . rr_1xt7 1
. 1 . 197 . 1 1 14 . CB C -7.215 -14.327 -0.690 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CB . . . . . . . . . rr_1xt7 1
. 1 . 198 . 1 1 14 . CD1 C -11.824 -14.542 0.953 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CD1 . . . . . . . . . rr_1xt7 1
. 1 . 199 . 1 1 14 . CD2 C -9.429 -14.584 0.623 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CD2 . . . . . . . . . rr_1xt7 1
. 1 . 200 . 1 1 14 . CE1 C -11.706 -13.419 1.772 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CE1 . . . . . . . . . rr_1xt7 1
. 1 . 201 . 1 1 14 . CE2 C -9.317 -13.461 1.452 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CE2 . . . . . . . . . rr_1xt7 1
. 1 . 202 . 1 1 14 . CG C -10.696 -15.135 0.370 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CG . . . . . . . . . rr_1xt7 1
. 1 . 203 . 1 1 14 . CZ C -10.447 -12.876 2.024 . . . 1.0 . . . . . . . . . . . . A . 14 KYN CZ . . . . . . . . . rr_1xt7 1
. 1 . 204 . 1 1 14 . H H -6.867 -15.400 -3.322 . . . 1.0 . . . . . . . . . . . . A . 14 KYN H . . . . . . . . . rr_1xt7 1
. 1 . 205 . 1 1 14 . H11 H -11.716 -16.558 -0.569 . . . 1.0 . . . . . . . . . . . . A . 14 KYN H11 . . . . . . . . . rr_1xt7 1
. 1 . 206 . 1 1 14 . H12 H -9.971 -16.579 -0.818 . . . 1.0 . . . . . . . . . . . . A . 14 KYN H12 . . . . . . . . . rr_1xt7 1
. 1 . 207 . 1 1 14 . HA H -5.492 -14.241 -1.899 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HA . . . . . . . . . rr_1xt7 1
. 1 . 208 . 1 1 14 . HB2 H -7.773 -13.755 -1.437 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HB2 . . . . . . . . . rr_1xt7 1
. 1 . 209 . 1 1 14 . HB3 H -6.781 -13.613 0.014 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HB3 . . . . . . . . . rr_1xt7 1
. 1 . 210 . 1 1 14 . HD1 H -12.833 -14.951 0.771 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HD1 . . . . . . . . . rr_1xt7 1
. 1 . 211 . 1 1 14 . HE1 H -12.604 -12.962 2.223 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HE1 . . . . . . . . . rr_1xt7 1
. 1 . 212 . 1 1 14 . HE2 H -8.331 -13.027 1.688 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HE2 . . . . . . . . . rr_1xt7 1
. 1 . 213 . 1 1 14 . HZ H -10.344 -11.995 2.681 . . . 1.0 . . . . . . . . . . . . A . 14 KYN HZ . . . . . . . . . rr_1xt7 1
. 1 . 214 . 1 1 14 . N N -6.551 -15.894 -2.516 . . . 1.0 . . . . . . . . . . . . A . 14 KYN N . . . . . . . . . rr_1xt7 1
. 1 . 215 . 1 1 14 . N1 N -10.825 -16.153 -0.382 . . . 1.0 . . . . . . . . . . . . A . 14 KYN N1 . . . . . . . . . rr_1xt7 1
. 1 . 216 . 1 1 14 . O O -5.242 -15.681 0.723 . . . 1.0 . . . . . . . . . . . . A . 14 KYN O . . . . . . . . . rr_1xt7 1
. 1 . 217 . 1 1 14 . O2 O -7.950 -16.352 0.369 . . . 1.0 . . . . . . . . . . . . A . 14 KYN O2 . . . . . . . . . rr_1xt7 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_1xt7
_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 1xt7.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1xt7 1
1 1xt7.mr . . DYANA/DIANA 2 distance NOE simple 51 rr_1xt7 1
1 1xt7.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1xt7 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_1xt7
_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: '1xt7'" . . . . distance "general distance" . 22 rr_1xt7 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 1xt7.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1xt7 1
1 1xt7.mr . . DYANA/DIANA 2 distance NOE simple 51 rr_1xt7 1
1 1xt7.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1xt7 1
stop_
save_
save_DYANA/DIANA_distance_constraints_2
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2
_Gen_dist_constraint_list.Entry_ID rr_1xt7
_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_1xt7 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 ASN H H . . . 1 1 3 3 ASN HA H . . . . . . . 2.40 . . . . . A . 3 ASN H . . A . 3 ASN HA . . . 3 ASN HN . . . . . 3 ASN HA . . rr_1xt7 1
2 1 . . 1 1 4 4 ASP H H . . . 1 1 4 4 ASP HB3 H . . . . . . . 3.70 . . . . . A . 4 ASP H . . A . 4 ASP HB3 . . . 4 ASP HN . . . . . 4 ASP HB3 . . rr_1xt7 1
3 1 . . 1 1 5 5 THR H H . . . 1 1 5 5 THR HA H . . . . . . . 2.80 . . . . . A . 5 THR H . . A . 5 THR HA . . . 5 THR HN . . . . . 5 THR HA . . rr_1xt7 1
4 1 . . 1 1 5 5 THR HA H . . . 1 1 6 6 GLY H H . . . . . . . 2.40 . . . . . A . 5 THR HA . . A . 6 GLY H . . . 5 THR HA . . . . . 6 GLY HN . . rr_1xt7 1
5 1 . . 1 1 5 5 THR H H . . . 1 1 5 5 THR HB H . . . . . . . 3.61 . . . . . A . 5 THR H . . A . 5 THR HB . . . 5 THR HN . . . . . 5 THR HB . . rr_1xt7 1
6 1 . . 1 1 6 6 GLY H H . . . 1 1 5 5 THR HB H . . . . . . . 3.76 . . . . . A . 5 THR HB . . A . 6 GLY H . . . 5 THR HB . . . . . 6 GLY HN . . rr_1xt7 1
7 1 . . 1 1 7 7 ORN HA H . . . 1 1 8 8 ASP H H . . . . . . . 2.96 . . . . . A . 7 ORN HA . . A . 8 ASP H . . . 7 ORN HA . . . . . 8 ASP HN . . rr_1xt7 1
8 1 . . 1 1 9 9 DAL HA H . . . 1 1 10 10 ASP H H . . . . . . . 3.08 . . . . . A . 9 DAL HA . . A . 10 ASP H . . . 9 ALD HA . . . . . 10 ASP HN . . rr_1xt7 1
9 1 . . 1 1 8 8 ASP H H . . . 1 1 10 10 ASP HA H . . . . . . . 5.50 . . . . . A . 8 ASP H . . A . 10 ASP HA . . . 8 ASP HN . . . . . 10 ASP HA . . rr_1xt7 1
10 1 . . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HA H . . . . . . . 2.59 . . . . . A . 10 ASP H . . A . 10 ASP HA . . . 10 ASP HN . . . . . 10 ASP HA . . rr_1xt7 1
11 1 . . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HB2 H . . . . . . . 3.98 . . . . . A . 10 ASP H . . A . 10 ASP HB2 . . . 10 ASP HN . . . . . 10 ASP HB2 . . rr_1xt7 1
12 1 . . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HB3 H . . . . . . . 3.98 . . . . . A . 10 ASP H . . A . 10 ASP HB3 . . . 10 ASP HN . . . . . 10 ASP HB3 . . rr_1xt7 1
13 1 . . 1 1 4 4 ASP H H . . . 1 1 4 4 ASP HB2 H . . . . . . . 3.70 . . . . . A . 4 ASP H . . A . 4 ASP HB2 . . . 4 ASP HN . . . . . 4 ASP HB2 . . rr_1xt7 1
14 1 . . 1 1 2 2 TRP HA H . . . 1 1 2 2 TRP HE3 H . . . . . . . 4.23 . . . . . A . 2 TRP HA . . A . 2 TRP HE3 . . . 2 TRP HA . . . . . 2 TRP HE3 . . rr_1xt7 1
15 1 . . 1 1 7 7 ORN HA H . . . 1 1 7 7 ORN HB2 H . . . . . . . 2.90 . . . . . A . 7 ORN HA . . A . 7 ORN HB2 . . . 7 ORN HA . . . . . 7 ORN HB2 . . rr_1xt7 1
16 1 . . 1 1 7 7 ORN HA H . . . 1 1 7 7 ORN HB3 H . . . . . . . 2.90 . . . . . A . 7 ORN HA . . A . 7 ORN HB3 . . . 7 ORN HA . . . . . 7 ORN HB3 . . rr_1xt7 1
17 1 . . 1 1 2 2 TRP HA H . . . 1 1 2 2 TRP HD1 H . . . . . . . 4.94 . . . . . A . 2 TRP HA . . A . 2 TRP HD1 . . . 2 TRP HA . . . . . 2 TRP HD1 . . rr_1xt7 1
18 1 OR . 1 1 2 2 TRP H H . . . 1 1 2 2 TRP HB2 H . . . . . . . 3.52 . . . . . A . 2 TRP H . . A . 2 TRP HB2 . . . 2 TRP HN . . . . . 2 TRP QB . . rr_1xt7 1
18 2 OR . 1 1 2 2 TRP H H . . . 1 1 2 2 TRP HB3 H . . . . . . . 3.52 . . . . . A . 2 TRP H . . A . 2 TRP HB3 . . . 2 TRP HN . . . . . 2 TRP QB . . rr_1xt7 1
19 1 OR . 1 1 3 3 ASN H H . . . 1 1 2 2 TRP HB2 H . . . . . . . 5.02 . . . . . A . 2 TRP HB2 . . A . 3 ASN H . . . 2 TRP QB . . . . . 3 ASN HN . . rr_1xt7 1
19 2 OR . 1 1 3 3 ASN H H . . . 1 1 2 2 TRP HB3 H . . . . . . . 5.02 . . . . . A . 2 TRP HB3 . . A . 3 ASN H . . . 2 TRP QB . . . . . 3 ASN HN . . rr_1xt7 1
20 1 OR . 1 1 4 4 ASP H H . . . 1 1 4 4 ASP HB2 H . . . . . . . 3.41 . . . . . A . 4 ASP H . . A . 4 ASP HB2 . . . 4 ASP HN . . . . . 4 ASP QB . . rr_1xt7 1
20 2 OR . 1 1 4 4 ASP H H . . . 1 1 4 4 ASP HB3 H . . . . . . . 3.41 . . . . . A . 4 ASP H . . A . 4 ASP HB3 . . . 4 ASP HN . . . . . 4 ASP QB . . rr_1xt7 1
21 1 OR . 1 1 6 6 GLY H H . . . 1 1 6 6 GLY HA2 H . . . . . . . 2.55 . . . . . A . 6 GLY H . . A . 6 GLY HA2 . . . 6 GLY HN . . . . . 6 GLY QA . . rr_1xt7 1
21 2 OR . 1 1 6 6 GLY H H . . . 1 1 6 6 GLY HA3 H . . . . . . . 2.55 . . . . . A . 6 GLY H . . A . 6 GLY HA3 . . . 6 GLY HN . . . . . 6 GLY QA . . rr_1xt7 1
22 1 OR . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HB2 H . . . . . . . 3.81 . . . . . A . 10 ASP H . . A . 10 ASP HB2 . . . 10 ASP HN . . . . . 10 ASP QB . . rr_1xt7 1
22 2 OR . 1 1 10 10 ASP H H . . . 1 1 10 10 ASP HB3 H . . . . . . . 3.81 . . . . . A . 10 ASP H . . A . 10 ASP HB3 . . . 10 ASP HN . . . . . 10 ASP QB . . rr_1xt7 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 8 1 "Not handling restraint 8, item 1, resonance(s) ' .7.HN' (nmrStar names) not linked" rr_1xt7 1
2 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .7.HN' (nmrStar names) not linked" rr_1xt7 1
3 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
4 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
5 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
6 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
7 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
8 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .12.HA' (nmrStar names) not linked" rr_1xt7 1
9 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .12.HA' (nmrStar names),' .14.HN' (nmrStar names) not linked" rr_1xt7 1
10 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .13.HN' (nmrStar names),' .13.HB' (nmrStar names) not linked" rr_1xt7 1
11 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.HB' (nmrStar names) not linked" rr_1xt7 1
12 2 24 1 "Not handling restraint 24, item 1, resonance(s) ' .14.HN' (nmrStar names),' .14.HB2' (nmrStar names) not linked" rr_1xt7 1
13 2 25 1 "Not handling restraint 25, item 1, resonance(s) ' .14.HN' (nmrStar names),' .14.HB3' (nmrStar names) not linked" rr_1xt7 1
14 2 27 1 "Not handling restraint 27, item 1, resonance(s) ' .7.HN' (nmrStar names),' .7.QG' (nmrStar names) not linked" rr_1xt7 1
15 2 28 1 "Not handling restraint 28, item 1, resonance(s) ' .14.HB2' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
16 2 29 1 "Not handling restraint 29, item 1, resonance(s) ' .13.HN' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
17 2 30 1 "Not handling restraint 30, item 1, resonance(s) ' .14.HB3' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
18 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .14.C' (nmrStar names) not linked" rr_1xt7 1
19 2 32 1 "Not handling restraint 32, item 1, resonance(s) ' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
20 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
21 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .12.HA' (nmrStar names),' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
22 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .14.HN' (nmrStar names) not linked" rr_1xt7 1
23 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .14.HN' (nmrStar names) not linked" rr_1xt7 1
24 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .7.HN' (nmrStar names),' .7.QB' (nmrStar names) not linked" rr_1xt7 1
25 2 45 1 "Not handling restraint 45, item 1, resonance(s) ' .12.HN' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
26 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .12.HN' (nmrStar names),' .14.QB' (nmrStar names) not linked" rr_1xt7 1
27 2 47 1 "Not handling restraint 47, item 1, resonance(s) ' .13.QG2' (nmrStar names),' .13.HA' (nmrStar names) not linked" rr_1xt7 1
28 2 48 1 "Not handling restraint 48, item 1, resonance(s) ' .13.HB' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
29 2 49 1 "Not handling restraint 49, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
30 2 50 1 "Not handling restraint 50, item 1, resonance(s) ' .14.QB' (nmrStar names),' .14.HH' (nmrStar names) not linked" rr_1xt7 1
31 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .14.HI' (nmrStar names),' .14.QB' (nmrStar names) not linked" rr_1xt7 1
stop_
save_
save_DYANA/DIANA_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode DYANA/DIANA_distance_constraints_2_1
_Distance_constraint_list.Entry_ID rr_1xt7
_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_1xt7 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_1xt7 1
2 1 . . . rr_1xt7 1
3 1 . . . rr_1xt7 1
4 1 . . . rr_1xt7 1
5 1 . . . rr_1xt7 1
6 1 . . . rr_1xt7 1
7 1 . . . rr_1xt7 1
8 1 . . . rr_1xt7 1
9 1 . . . rr_1xt7 1
10 1 . . . rr_1xt7 1
11 1 . . . rr_1xt7 1
12 1 . . . rr_1xt7 1
13 1 . . . rr_1xt7 1
14 1 . . . rr_1xt7 1
15 1 . . . rr_1xt7 1
16 1 . . . rr_1xt7 1
17 1 . . . rr_1xt7 1
18 1 2 . OR rr_1xt7 1
18 2 . 3 . rr_1xt7 1
18 3 . . . rr_1xt7 1
19 1 2 . OR rr_1xt7 1
19 2 . 3 . rr_1xt7 1
19 3 . . . rr_1xt7 1
20 1 2 . OR rr_1xt7 1
20 2 . 3 . rr_1xt7 1
20 3 . . . rr_1xt7 1
21 1 2 . OR rr_1xt7 1
21 2 . 3 . rr_1xt7 1
21 3 . . . rr_1xt7 1
22 1 2 . OR rr_1xt7 1
22 2 . 3 . rr_1xt7 1
22 3 . . . rr_1xt7 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 ASN H H . . . . 3 ASN HN rr_1xt7 1
1 1 . 2 . 1 1 3 3 ASN HA H . . . . 3 ASN HA rr_1xt7 1
2 1 . 1 . 1 1 4 4 ASP H H . . . . 4 ASP HN rr_1xt7 1
2 1 . 2 . 1 1 4 4 ASP HB3 H . . . . 4 ASP HB3 rr_1xt7 1
3 1 . 1 . 1 1 5 5 THR H H . . . . 5 THR HN rr_1xt7 1
3 1 . 2 . 1 1 5 5 THR HA H . . . . 5 THR HA rr_1xt7 1
4 1 . 1 . 1 1 5 5 THR HA H . . . . 5 THR HA rr_1xt7 1
4 1 . 2 . 1 1 6 6 GLY H H . . . . 6 GLY HN rr_1xt7 1
5 1 . 1 . 1 1 5 5 THR H H . . . . 5 THR HN rr_1xt7 1
5 1 . 2 . 1 1 5 5 THR HB H . . . . 5 THR HB rr_1xt7 1
6 1 . 1 . 1 1 5 5 THR HB H . . . . 5 THR HB rr_1xt7 1
6 1 . 2 . 1 1 6 6 GLY H H . . . . 6 GLY HN rr_1xt7 1
7 1 . 1 . 1 1 7 7 ORN HA H . . . . 7 ORN HA rr_1xt7 1
7 1 . 2 . 1 1 8 8 ASP H H . . . . 8 ASP HN rr_1xt7 1
8 1 . 1 . 1 1 9 9 DAL HA H . . . . 9 ALD HA rr_1xt7 1
8 1 . 2 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
9 1 . 1 . 1 1 8 8 ASP H H . . . . 8 ASP HN rr_1xt7 1
9 1 . 2 . 1 1 10 10 ASP HA H . . . . 10 ASP HA rr_1xt7 1
10 1 . 1 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
10 1 . 2 . 1 1 10 10 ASP HA H . . . . 10 ASP HA rr_1xt7 1
11 1 . 1 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
11 1 . 2 . 1 1 10 10 ASP HB2 H . . . . 10 ASP HB2 rr_1xt7 1
12 1 . 1 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
12 1 . 2 . 1 1 10 10 ASP HB3 H . . . . 10 ASP HB3 rr_1xt7 1
13 1 . 1 . 1 1 4 4 ASP H H . . . . 4 ASP HN rr_1xt7 1
13 1 . 2 . 1 1 4 4 ASP HB2 H . . . . 4 ASP HB2 rr_1xt7 1
14 1 . 1 . 1 1 2 2 TRP HA H . . . . 2 TRP HA rr_1xt7 1
14 1 . 2 . 1 1 2 2 TRP HE3 H . . . . 2 TRP HE3 rr_1xt7 1
15 1 . 1 . 1 1 7 7 ORN HA H . . . . 7 ORN HA rr_1xt7 1
15 1 . 2 . 1 1 7 7 ORN HB2 H . . . . 7 ORN HB2 rr_1xt7 1
16 1 . 1 . 1 1 7 7 ORN HA H . . . . 7 ORN HA rr_1xt7 1
16 1 . 2 . 1 1 7 7 ORN HB3 H . . . . 7 ORN HB3 rr_1xt7 1
17 1 . 1 . 1 1 2 2 TRP HA H . . . . 2 TRP HA rr_1xt7 1
17 1 . 2 . 1 1 2 2 TRP HD1 H . . . . 2 TRP HD1 rr_1xt7 1
18 2 . 1 . 1 1 2 2 TRP H H . . . . 2 TRP HN rr_1xt7 1
18 2 . 2 . 1 1 2 2 TRP HB2 H . . . . 2 TRP QB rr_1xt7 1
18 3 . 1 . 1 1 2 2 TRP H H . . . . 2 TRP HN rr_1xt7 1
18 3 . 2 . 1 1 2 2 TRP HB3 H . . . . 2 TRP QB rr_1xt7 1
19 2 . 1 . 1 1 2 2 TRP HB2 H . . . . 2 TRP QB rr_1xt7 1
19 2 . 2 . 1 1 3 3 ASN H H . . . . 3 ASN HN rr_1xt7 1
19 3 . 1 . 1 1 2 2 TRP HB3 H . . . . 2 TRP QB rr_1xt7 1
19 3 . 2 . 1 1 3 3 ASN H H . . . . 3 ASN HN rr_1xt7 1
20 2 . 1 . 1 1 4 4 ASP H H . . . . 4 ASP HN rr_1xt7 1
20 2 . 2 . 1 1 4 4 ASP HB2 H . . . . 4 ASP QB rr_1xt7 1
20 3 . 1 . 1 1 4 4 ASP H H . . . . 4 ASP HN rr_1xt7 1
20 3 . 2 . 1 1 4 4 ASP HB3 H . . . . 4 ASP QB rr_1xt7 1
21 2 . 1 . 1 1 6 6 GLY H H . . . . 6 GLY HN rr_1xt7 1
21 2 . 2 . 1 1 6 6 GLY HA2 H . . . . 6 GLY QA rr_1xt7 1
21 3 . 1 . 1 1 6 6 GLY H H . . . . 6 GLY HN rr_1xt7 1
21 3 . 2 . 1 1 6 6 GLY HA3 H . . . . 6 GLY QA rr_1xt7 1
22 2 . 1 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
22 2 . 2 . 1 1 10 10 ASP HB2 H . . . . 10 ASP QB rr_1xt7 1
22 3 . 1 . 1 1 10 10 ASP H H . . . . 10 ASP HN rr_1xt7 1
22 3 . 2 . 1 1 10 10 ASP HB3 H . . . . 10 ASP QB rr_1xt7 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 . . . . . . . . 2.40 rr_1xt7 1
2 1 . . . . . . . . 3.70 rr_1xt7 1
3 1 . . . . . . . . 2.80 rr_1xt7 1
4 1 . . . . . . . . 2.40 rr_1xt7 1
5 1 . . . . . . . . 3.61 rr_1xt7 1
6 1 . . . . . . . . 3.76 rr_1xt7 1
7 1 . . . . . . . . 2.96 rr_1xt7 1
8 1 . . . . . . . . 3.08 rr_1xt7 1
9 1 . . . . . . . . 5.50 rr_1xt7 1
10 1 . . . . . . . . 2.59 rr_1xt7 1
11 1 . . . . . . . . 3.98 rr_1xt7 1
12 1 . . . . . . . . 3.98 rr_1xt7 1
13 1 . . . . . . . . 3.70 rr_1xt7 1
14 1 . . . . . . . . 4.23 rr_1xt7 1
15 1 . . . . . . . . 2.90 rr_1xt7 1
16 1 . . . . . . . . 2.90 rr_1xt7 1
17 1 . . . . . . . . 4.94 rr_1xt7 1
18 2 . . . . . . . . 3.52 rr_1xt7 1
18 3 . . . . . . . . 3.52 rr_1xt7 1
19 2 . . . . . . . . 5.02 rr_1xt7 1
19 3 . . . . . . . . 5.02 rr_1xt7 1
20 2 . . . . . . . . 3.41 rr_1xt7 1
20 3 . . . . . . . . 3.41 rr_1xt7 1
21 2 . . . . . . . . 2.55 rr_1xt7 1
21 3 . . . . . . . . 2.55 rr_1xt7 1
22 2 . . . . . . . . 3.81 rr_1xt7 1
22 3 . . . . . . . . 3.81 rr_1xt7 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 8 1 "Not handling restraint 8, item 1, resonance(s) ' .7.HN' (nmrStar names) not linked" rr_1xt7 1
2 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .7.HN' (nmrStar names) not linked" rr_1xt7 1
3 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
4 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
5 2 12 1 "Not handling restraint 12, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
6 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
7 2 18 1 "Not handling restraint 18, item 1, resonance(s) ' .9.HN' (nmrStar names) not linked" rr_1xt7 1
8 2 19 1 "Not handling restraint 19, item 1, resonance(s) ' .12.HA' (nmrStar names) not linked" rr_1xt7 1
9 2 20 1 "Not handling restraint 20, item 1, resonance(s) ' .12.HA' (nmrStar names),' .14.HN' (nmrStar names) not linked" rr_1xt7 1
10 2 22 1 "Not handling restraint 22, item 1, resonance(s) ' .13.HN' (nmrStar names),' .13.HB' (nmrStar names) not linked" rr_1xt7 1
11 2 23 1 "Not handling restraint 23, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.HB' (nmrStar names) not linked" rr_1xt7 1
12 2 24 1 "Not handling restraint 24, item 1, resonance(s) ' .14.HN' (nmrStar names),' .14.HB2' (nmrStar names) not linked" rr_1xt7 1
13 2 25 1 "Not handling restraint 25, item 1, resonance(s) ' .14.HN' (nmrStar names),' .14.HB3' (nmrStar names) not linked" rr_1xt7 1
14 2 27 1 "Not handling restraint 27, item 1, resonance(s) ' .7.HN' (nmrStar names),' .7.QG' (nmrStar names) not linked" rr_1xt7 1
15 2 28 1 "Not handling restraint 28, item 1, resonance(s) ' .14.HB2' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
16 2 29 1 "Not handling restraint 29, item 1, resonance(s) ' .13.HN' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
17 2 30 1 "Not handling restraint 30, item 1, resonance(s) ' .14.HB3' (nmrStar names),' .14.HI' (nmrStar names) not linked" rr_1xt7 1
18 2 31 1 "Not handling restraint 31, item 1, resonance(s) ' .14.C' (nmrStar names) not linked" rr_1xt7 1
19 2 32 1 "Not handling restraint 32, item 1, resonance(s) ' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
20 2 33 1 "Not handling restraint 33, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
21 2 37 1 "Not handling restraint 37, item 1, resonance(s) ' .12.HA' (nmrStar names),' .13.QG1' (nmrStar names) not linked" rr_1xt7 1
22 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .14.HN' (nmrStar names) not linked" rr_1xt7 1
23 2 41 1 "Not handling restraint 41, item 1, resonance(s) ' .14.HN' (nmrStar names) not linked" rr_1xt7 1
24 2 43 1 "Not handling restraint 43, item 1, resonance(s) ' .7.HN' (nmrStar names),' .7.QB' (nmrStar names) not linked" rr_1xt7 1
25 2 45 1 "Not handling restraint 45, item 1, resonance(s) ' .12.HN' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
26 2 46 1 "Not handling restraint 46, item 1, resonance(s) ' .12.HN' (nmrStar names),' .14.QB' (nmrStar names) not linked" rr_1xt7 1
27 2 47 1 "Not handling restraint 47, item 1, resonance(s) ' .13.QG2' (nmrStar names),' .13.HA' (nmrStar names) not linked" rr_1xt7 1
28 2 48 1 "Not handling restraint 48, item 1, resonance(s) ' .13.HB' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
29 2 49 1 "Not handling restraint 49, item 1, resonance(s) ' .14.HN' (nmrStar names),' .13.QG2' (nmrStar names) not linked" rr_1xt7 1
30 2 50 1 "Not handling restraint 50, item 1, resonance(s) ' .14.QB' (nmrStar names),' .14.HH' (nmrStar names) not linked" rr_1xt7 1
31 2 51 1 "Not handling restraint 51, item 1, resonance(s) ' .14.HI' (nmrStar names),' .14.QB' (nmrStar names) not linked" rr_1xt7 1
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_1xt7
_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 ANTIBIOTIC 21-OCT-04 1XT7 *TITLE DAPTOMYCIN NMR STRUCTURE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: DAPTOMYCIN; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SAMPLE SUPPLIED BY ELI LILLY *KEYWDS LIPOPEPTIDE, ANTIBIOTIC *EXPDTA NMR *AUTHOR L.-J.BALL, C.M.GOULT, J.A.DONARSKI, J.MICKLEFIELD, V.RAMESH *REVDAT 1 16-NOV-04 1XT7 0"
save_