NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
545865 |
2lny   |
18184 | cing | 3-converted-DOCR | STAR | entry | full | 42 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_2lny
# This DOCR archive file contains, for PDB entry <2lny>:
#
# - 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_2lny
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 2lny"
_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 2lny"
_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 2lny "Master copy" rr_2lny
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_2lny
_Assembly.ID 1
_Assembly.Name 2lny
_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 2231.5745
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 "ShB peptide" 1 $ShB_peptide A . no . . . . . . rr_2lny 1
stop_
save_
save_ShB_peptide
_Entity.Sf_category entity
_Entity.Sf_framecode ShB_peptide
_Entity.Entry_ID rr_2lny
_Entity.ID 1
_Entity.Name ShB_peptide
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code MAAVAGLYGLGEDRQHRKKQ
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Number_of_monomers 20
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
_Entity.Formula_weight 2231.5745
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 . MET . rr_2lny 1
2 . ALA . rr_2lny 1
3 . ALA . rr_2lny 1
4 . VAL . rr_2lny 1
5 . ALA . rr_2lny 1
6 . GLY . rr_2lny 1
7 . LEU . rr_2lny 1
8 . TYR . rr_2lny 1
9 . GLY . rr_2lny 1
10 . LEU . rr_2lny 1
11 . GLY . rr_2lny 1
12 . GLU . rr_2lny 1
13 . ASP . rr_2lny 1
14 . ARG . rr_2lny 1
15 . GLN . rr_2lny 1
16 . HIS . rr_2lny 1
17 . ARG . rr_2lny 1
18 . LYS . rr_2lny 1
19 . LYS . rr_2lny 1
20 . GLN . rr_2lny 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
. MET 1 1 rr_2lny 1
. ALA 2 2 rr_2lny 1
. ALA 3 3 rr_2lny 1
. VAL 4 4 rr_2lny 1
. ALA 5 5 rr_2lny 1
. GLY 6 6 rr_2lny 1
. LEU 7 7 rr_2lny 1
. TYR 8 8 rr_2lny 1
. GLY 9 9 rr_2lny 1
. LEU 10 10 rr_2lny 1
. GLY 11 11 rr_2lny 1
. GLU 12 12 rr_2lny 1
. ASP 13 13 rr_2lny 1
. ARG 14 14 rr_2lny 1
. GLN 15 15 rr_2lny 1
. HIS 16 16 rr_2lny 1
. ARG 17 17 rr_2lny 1
. LYS 18 18 rr_2lny 1
. LYS 19 19 rr_2lny 1
. GLN 20 20 rr_2lny 1
stop_
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_2lny
_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_2lny
_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_2lny 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_2lny 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 MET C C 33.65 20.230 46.55 . . . 1.0 . . . . . . . . . . . . A . 1 MET C . . . . . . . . . rr_2lny 1
. 1 . 2 . 1 1 1 MET CA C 32.81 19.260 47.39 . . . 1.0 . . . . . . . . . . . . A . 1 MET CA . . . . . . . . . rr_2lny 1
. 1 . 3 . 1 1 1 MET CB C 32.79 19.600 48.88 . . . 1.0 . . . . . . . . . . . . A . 1 MET CB . . . . . . . . . rr_2lny 1
. 1 . 4 . 1 1 1 MET CE C 29.76 21.440 49.64 . . . 1.0 . . . . . . . . . . . . A . 1 MET CE . . . . . . . . . rr_2lny 1
. 1 . 5 . 1 1 1 MET CG C 32.54 21.090 49.16 . . . 1.0 . . . . . . . . . . . . A . 1 MET CG . . . . . . . . . rr_2lny 1
. 1 . 6 . 1 1 1 MET H1 H 32.63 17.180 47.61 . . . 1.0 . . . . . . . . . . . . A . 1 MET H1 . . . . . . . . . rr_2lny 1
. 1 . 7 . 1 1 1 MET H2 H 33.23 17.810 46.15 . . . 1.0 . . . . . . . . . . . . A . 1 MET H2 . . . . . . . . . rr_2lny 1
. 1 . 8 . 1 1 1 MET H3 H 34.14 17.690 47.43 . . . 1.0 . . . . . . . . . . . . A . 1 MET H3 . . . . . . . . . rr_2lny 1
. 1 . 9 . 1 1 1 MET N N 33.19 17.860 47.15 . . . 1.0 . . . . . . . . . . . . A . 1 MET N . . . . . . . . . rr_2lny 1
. 1 . 10 . 1 1 1 MET O O 34.83 20.330 46.88 . . . 1.0 . . . . . . . . . . . . A . 1 MET O . . . . . . . . . rr_2lny 1
. 1 . 11 . 1 1 1 MET SD S 31.01 21.780 48.43 . . . 1.0 . . . . . . . . . . . . A . 1 MET SD . . . . . . . . . rr_2lny 1
. 1 . 12 . 1 1 2 ALA C C 32.85 22.940 44.37 . . . 1.0 . . . . . . . . . . . . A . 2 ALA C . . . . . . . . . rr_2lny 1
. 1 . 13 . 1 1 2 ALA CA C 33.76 21.770 44.74 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CA . . . . . . . . . rr_2lny 1
. 1 . 14 . 1 1 2 ALA CB C 34.24 21.040 43.48 . . . 1.0 . . . . . . . . . . . . A . 2 ALA CB . . . . . . . . . rr_2lny 1
. 1 . 15 . 1 1 2 ALA H H 32.02 20.890 45.36 . . . 1.0 . . . . . . . . . . . . A . 2 ALA H . . . . . . . . . rr_2lny 1
. 1 . 16 . 1 1 2 ALA N N 33.00 20.780 45.53 . . . 1.0 . . . . . . . . . . . . A . 2 ALA N . . . . . . . . . rr_2lny 1
. 1 . 17 . 1 1 2 ALA O O 32.71 23.400 43.24 . . . 1.0 . . . . . . . . . . . . A . 2 ALA O . . . . . . . . . rr_2lny 1
. 1 . 18 . 1 1 3 ALA C C 32.51 26.060 45.22 . . . 1.0 . . . . . . . . . . . . A . 3 ALA C . . . . . . . . . rr_2lny 1
. 1 . 19 . 1 1 3 ALA CA C 31.56 24.860 45.24 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CA . . . . . . . . . rr_2lny 1
. 1 . 20 . 1 1 3 ALA CB C 30.59 25.080 46.40 . . . 1.0 . . . . . . . . . . . . A . 3 ALA CB . . . . . . . . . rr_2lny 1
. 1 . 21 . 1 1 3 ALA H H 32.45 23.400 46.37 . . . 1.0 . . . . . . . . . . . . A . 3 ALA H . . . . . . . . . rr_2lny 1
. 1 . 22 . 1 1 3 ALA N N 32.35 23.620 45.40 . . . 1.0 . . . . . . . . . . . . A . 3 ALA N . . . . . . . . . rr_2lny 1
. 1 . 23 . 1 1 3 ALA O O 32.80 26.850 46.11 . . . 1.0 . . . . . . . . . . . . A . 3 ALA O . . . . . . . . . rr_2lny 1
. 1 . 24 . 1 1 4 VAL C C 33.65 28.180 42.75 . . . 1.0 . . . . . . . . . . . . A . 4 VAL C . . . . . . . . . rr_2lny 1
. 1 . 25 . 1 1 4 VAL CA C 34.21 27.160 43.76 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CA . . . . . . . . . rr_2lny 1
. 1 . 26 . 1 1 4 VAL CB C 35.54 26.500 43.40 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CB . . . . . . . . . rr_2lny 1
. 1 . 27 . 1 1 4 VAL CG1 C 36.12 25.800 44.63 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CG1 . . . . . . . . . rr_2lny 1
. 1 . 28 . 1 1 4 VAL CG2 C 35.23 25.480 42.31 . . . 1.0 . . . . . . . . . . . . A . 4 VAL CG2 . . . . . . . . . rr_2lny 1
. 1 . 29 . 1 1 4 VAL H H 33.01 25.530 43.32 . . . 1.0 . . . . . . . . . . . . A . 4 VAL H . . . . . . . . . rr_2lny 1
. 1 . 30 . 1 1 4 VAL N N 33.17 26.170 44.08 . . . 1.0 . . . . . . . . . . . . A . 4 VAL N . . . . . . . . . rr_2lny 1
. 1 . 31 . 1 1 4 VAL O O 33.90 28.190 41.55 . . . 1.0 . . . . . . . . . . . . A . 4 VAL O . . . . . . . . . rr_2lny 1
. 1 . 32 . 1 1 5 ALA C C 32.65 31.430 43.11 . . . 1.0 . . . . . . . . . . . . A . 5 ALA C . . . . . . . . . rr_2lny 1
. 1 . 33 . 1 1 5 ALA CA C 32.07 30.070 42.70 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CA . . . . . . . . . rr_2lny 1
. 1 . 34 . 1 1 5 ALA CB C 30.62 29.970 43.18 . . . 1.0 . . . . . . . . . . . . A . 5 ALA CB . . . . . . . . . rr_2lny 1
. 1 . 35 . 1 1 5 ALA H H 32.68 29.020 44.37 . . . 1.0 . . . . . . . . . . . . A . 5 ALA H . . . . . . . . . rr_2lny 1
. 1 . 36 . 1 1 5 ALA N N 32.87 29.050 43.39 . . . 1.0 . . . . . . . . . . . . A . 5 ALA N . . . . . . . . . rr_2lny 1
. 1 . 37 . 1 1 5 ALA O O 31.88 32.330 43.43 . . . 1.0 . . . . . . . . . . . . A . 5 ALA O . . . . . . . . . rr_2lny 1
. 1 . 38 . 1 1 6 GLY C C 34.43 33.590 44.86 . . . 1.0 . . . . . . . . . . . . A . 6 GLY C . . . . . . . . . rr_2lny 1
. 1 . 39 . 1 1 6 GLY CA C 34.69 32.900 43.52 . . . 1.0 . . . . . . . . . . . . A . 6 GLY CA . . . . . . . . . rr_2lny 1
. 1 . 40 . 1 1 6 GLY H H 34.52 30.860 43.01 . . . 1.0 . . . . . . . . . . . . A . 6 GLY H . . . . . . . . . rr_2lny 1
. 1 . 41 . 1 1 6 GLY N N 33.95 31.660 43.21 . . . 1.0 . . . . . . . . . . . . A . 6 GLY N . . . . . . . . . rr_2lny 1
. 1 . 42 . 1 1 6 GLY O O 35.12 33.310 45.84 . . . 1.0 . . . . . . . . . . . . A . 6 GLY O . . . . . . . . . rr_2lny 1
. 1 . 43 . 1 1 7 LEU C C 32.57 33.850 47.30 . . . 1.0 . . . . . . . . . . . . A . 7 LEU C . . . . . . . . . rr_2lny 1
. 1 . 44 . 1 1 7 LEU CA C 32.93 34.860 46.21 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CA . . . . . . . . . rr_2lny 1
. 1 . 45 . 1 1 7 LEU CB C 31.70 35.770 46.12 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CB . . . . . . . . . rr_2lny 1
. 1 . 46 . 1 1 7 LEU CD1 C 30.65 37.810 45.20 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CD1 . . . . . . . . . rr_2lny 1
. 1 . 47 . 1 1 7 LEU CD2 C 32.87 37.900 46.43 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CD2 . . . . . . . . . rr_2lny 1
. 1 . 48 . 1 1 7 LEU CG C 31.99 37.120 45.45 . . . 1.0 . . . . . . . . . . . . A . 7 LEU CG . . . . . . . . . rr_2lny 1
. 1 . 49 . 1 1 7 LEU H H 32.52 34.130 44.26 . . . 1.0 . . . . . . . . . . . . A . 7 LEU H . . . . . . . . . rr_2lny 1
. 1 . 50 . 1 1 7 LEU N N 33.26 34.210 44.94 . . . 1.0 . . . . . . . . . . . . A . 7 LEU N . . . . . . . . . rr_2lny 1
. 1 . 51 . 1 1 7 LEU O O 32.50 34.240 48.46 . . . 1.0 . . . . . . . . . . . . A . 7 LEU O . . . . . . . . . rr_2lny 1
. 1 . 52 . 1 1 8 TYR C C 32.85 30.390 47.03 . . . 1.0 . . . . . . . . . . . . A . 8 TYR C . . . . . . . . . rr_2lny 1
. 1 . 53 . 1 1 8 TYR CA C 32.01 31.470 47.71 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CA . . . . . . . . . rr_2lny 1
. 1 . 54 . 1 1 8 TYR CB C 30.55 31.030 47.77 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CB . . . . . . . . . rr_2lny 1
. 1 . 55 . 1 1 8 TYR CD1 C 30.46 28.540 48.35 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD1 . . . . . . . . . rr_2lny 1
. 1 . 56 . 1 1 8 TYR CD2 C 29.69 30.280 49.92 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CD2 . . . . . . . . . rr_2lny 1
. 1 . 57 . 1 1 8 TYR CE1 C 30.17 27.580 49.31 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE1 . . . . . . . . . rr_2lny 1
. 1 . 58 . 1 1 8 TYR CE2 C 29.35 29.230 50.77 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CE2 . . . . . . . . . rr_2lny 1
. 1 . 59 . 1 1 8 TYR CG C 30.29 29.870 48.74 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CG . . . . . . . . . rr_2lny 1
. 1 . 60 . 1 1 8 TYR CZ C 29.56 27.880 50.52 . . . 1.0 . . . . . . . . . . . . A . 8 TYR CZ . . . . . . . . . rr_2lny 1
. 1 . 61 . 1 1 8 TYR H H 31.70 32.610 45.96 . . . 1.0 . . . . . . . . . . . . A . 8 TYR H . . . . . . . . . rr_2lny 1
. 1 . 62 . 1 1 8 TYR HD1 H 30.74 28.210 47.35 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD1 . . . . . . . . . rr_2lny 1
. 1 . 63 . 1 1 8 TYR HD2 H 29.65 31.330 50.20 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HD2 . . . . . . . . . rr_2lny 1
. 1 . 64 . 1 1 8 TYR HE1 H 30.22 26.560 48.92 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE1 . . . . . . . . . rr_2lny 1
. 1 . 65 . 1 1 8 TYR HE2 H 28.74 29.470 51.64 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HE2 . . . . . . . . . rr_2lny 1
. 1 . 66 . 1 1 8 TYR HH H 29.34 27.230 52.33 . . . 1.0 . . . . . . . . . . . . A . 8 TYR HH . . . . . . . . . rr_2lny 1
. 1 . 67 . 1 1 8 TYR N N 32.10 32.680 46.87 . . . 1.0 . . . . . . . . . . . . A . 8 TYR N . . . . . . . . . rr_2lny 1
. 1 . 68 . 1 1 8 TYR O O 32.44 29.770 46.05 . . . 1.0 . . . . . . . . . . . . A . 8 TYR O . . . . . . . . . rr_2lny 1
. 1 . 69 . 1 1 8 TYR OH O 29.24 26.890 51.40 . . . 1.0 . . . . . . . . . . . . A . 8 TYR OH . . . . . . . . . rr_2lny 1
. 1 . 70 . 1 1 9 GLY C C 35.40 28.200 48.13 . . . 1.0 . . . . . . . . . . . . A . 9 GLY C . . . . . . . . . rr_2lny 1
. 1 . 71 . 1 1 9 GLY CA C 35.15 29.360 47.18 . . . 1.0 . . . . . . . . . . . . A . 9 GLY CA . . . . . . . . . rr_2lny 1
. 1 . 72 . 1 1 9 GLY H H 34.45 31.050 48.09 . . . 1.0 . . . . . . . . . . . . A . 9 GLY H . . . . . . . . . rr_2lny 1
. 1 . 73 . 1 1 9 GLY N N 34.09 30.330 47.50 . . . 1.0 . . . . . . . . . . . . A . 9 GLY N . . . . . . . . . rr_2lny 1
. 1 . 74 . 1 1 9 GLY O O 36.22 28.400 49.03 . . . 1.0 . . . . . . . . . . . . A . 9 GLY O . . . . . . . . . rr_2lny 1
. 1 . 75 . 1 1 10 LEU C C 34.73 24.710 48.33 . . . 1.0 . . . . . . . . . . . . A . 10 LEU C . . . . . . . . . rr_2lny 1
. 1 . 76 . 1 1 10 LEU CA C 34.52 26.080 49.00 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CA . . . . . . . . . rr_2lny 1
. 1 . 77 . 1 1 10 LEU CB C 33.24 26.050 49.83 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CB . . . . . . . . . rr_2lny 1
. 1 . 78 . 1 1 10 LEU CD1 C 32.28 25.760 52.16 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD1 . . . . . . . . . rr_2lny 1
. 1 . 79 . 1 1 10 LEU CD2 C 34.13 24.250 51.38 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CD2 . . . . . . . . . rr_2lny 1
. 1 . 80 . 1 1 10 LEU CG C 33.53 25.660 51.28 . . . 1.0 . . . . . . . . . . . . A . 10 LEU CG . . . . . . . . . rr_2lny 1
. 1 . 81 . 1 1 10 LEU H H 33.75 27.240 47.42 . . . 1.0 . . . . . . . . . . . . A . 10 LEU H . . . . . . . . . rr_2lny 1
. 1 . 82 . 1 1 10 LEU N N 34.48 27.240 48.11 . . . 1.0 . . . . . . . . . . . . A . 10 LEU N . . . . . . . . . rr_2lny 1
. 1 . 83 . 1 1 10 LEU O O 33.84 24.030 47.83 . . . 1.0 . . . . . . . . . . . . A . 10 LEU O . . . . . . . . . rr_2lny 1
. 1 . 84 . 1 1 11 GLY C C 37.09 22.130 48.77 . . . 1.0 . . . . . . . . . . . . A . 11 GLY C . . . . . . . . . rr_2lny 1
. 1 . 85 . 1 1 11 GLY CA C 36.47 23.070 47.74 . . . 1.0 . . . . . . . . . . . . A . 11 GLY CA . . . . . . . . . rr_2lny 1
. 1 . 86 . 1 1 11 GLY H H 36.70 24.920 48.74 . . . 1.0 . . . . . . . . . . . . A . 11 GLY H . . . . . . . . . rr_2lny 1
. 1 . 87 . 1 1 11 GLY N N 36.00 24.320 48.36 . . . 1.0 . . . . . . . . . . . . A . 11 GLY N . . . . . . . . . rr_2lny 1
. 1 . 88 . 1 1 11 GLY O O 37.96 22.530 49.54 . . . 1.0 . . . . . . . . . . . . A . 11 GLY O . . . . . . . . . rr_2lny 1
. 1 . 89 . 1 1 12 GLU C C 36.78 18.370 49.37 . . . 1.0 . . . . . . . . . . . . A . 12 GLU C . . . . . . . . . rr_2lny 1
. 1 . 90 . 1 1 12 GLU CA C 37.11 19.840 49.66 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CA . . . . . . . . . rr_2lny 1
. 1 . 91 . 1 1 12 GLU CB C 36.58 20.070 51.07 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CB . . . . . . . . . rr_2lny 1
. 1 . 92 . 1 1 12 GLU CD C 36.51 19.700 53.53 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CD . . . . . . . . . rr_2lny 1
. 1 . 93 . 1 1 12 GLU CG C 37.31 19.440 52.26 . . . 1.0 . . . . . . . . . . . . A . 12 GLU CG . . . . . . . . . rr_2lny 1
. 1 . 94 . 1 1 12 GLU H H 35.96 20.590 48.06 . . . 1.0 . . . . . . . . . . . . A . 12 GLU H . . . . . . . . . rr_2lny 1
. 1 . 95 . 1 1 12 GLU N N 36.63 20.880 48.74 . . . 1.0 . . . . . . . . . . . . A . 12 GLU N . . . . . . . . . rr_2lny 1
. 1 . 96 . 1 1 12 GLU O O 35.66 17.950 49.07 . . . 1.0 . . . . . . . . . . . . A . 12 GLU O . . . . . . . . . rr_2lny 1
. 1 . 97 . 1 1 12 GLU OE1 O 35.90 20.780 53.70 . . . 1.0 . . . . . . . . . . . . A . 12 GLU OE1 . . . . . . . . . rr_2lny 1
. 1 . 98 . 1 1 12 GLU OE2 O 36.32 18.740 54.31 . . . 1.0 . . . . . . . . . . . . A . 12 GLU OE2 . . . . . . . . . rr_2lny 1
. 1 . 99 . 1 1 13 ASP C C 37.40 15.470 50.32 . . . 1.0 . . . . . . . . . . . . A . 13 ASP C . . . . . . . . . rr_2lny 1
. 1 . 100 . 1 1 13 ASP CA C 37.79 16.170 49.01 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CA . . . . . . . . . rr_2lny 1
. 1 . 101 . 1 1 13 ASP CB C 39.19 15.690 48.63 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CB . . . . . . . . . rr_2lny 1
. 1 . 102 . 1 1 13 ASP CG C 39.10 14.160 48.62 . . . 1.0 . . . . . . . . . . . . A . 13 ASP CG . . . . . . . . . rr_2lny 1
. 1 . 103 . 1 1 13 ASP H H 38.73 18.060 49.43 . . . 1.0 . . . . . . . . . . . . A . 13 ASP H . . . . . . . . . rr_2lny 1
. 1 . 104 . 1 1 13 ASP N N 37.86 17.620 49.21 . . . 1.0 . . . . . . . . . . . . A . 13 ASP N . . . . . . . . . rr_2lny 1
. 1 . 105 . 1 1 13 ASP O O 37.94 15.750 51.39 . . . 1.0 . . . . . . . . . . . . A . 13 ASP O . . . . . . . . . rr_2lny 1
. 1 . 106 . 1 1 13 ASP OD1 O 38.77 13.650 47.53 . . . 1.0 . . . . . . . . . . . . A . 13 ASP OD1 . . . . . . . . . rr_2lny 1
. 1 . 107 . 1 1 13 ASP OD2 O 39.55 13.490 49.58 . . . 1.0 . . . . . . . . . . . . A . 13 ASP OD2 . . . . . . . . . rr_2lny 1
. 1 . 108 . 1 1 14 ARG C C 35.82 12.500 50.78 . . . 1.0 . . . . . . . . . . . . A . 14 ARG C . . . . . . . . . rr_2lny 1
. 1 . 109 . 1 1 14 ARG CA C 35.75 13.950 51.27 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CA . . . . . . . . . rr_2lny 1
. 1 . 110 . 1 1 14 ARG CB C 34.30 14.380 51.50 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CB . . . . . . . . . rr_2lny 1
. 1 . 111 . 1 1 14 ARG CD C 32.37 14.430 53.23 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CD . . . . . . . . . rr_2lny 1
. 1 . 112 . 1 1 14 ARG CG C 33.85 14.130 52.94 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CG . . . . . . . . . rr_2lny 1
. 1 . 113 . 1 1 14 ARG CZ C 30.95 16.400 53.64 . . . 1.0 . . . . . . . . . . . . A . 14 ARG CZ . . . . . . . . . rr_2lny 1
. 1 . 114 . 1 1 14 ARG H H 35.79 14.760 49.31 . . . 1.0 . . . . . . . . . . . . A . 14 ARG H . . . . . . . . . rr_2lny 1
. 1 . 115 . 1 1 14 ARG HE H 32.97 16.350 53.89 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HE . . . . . . . . . rr_2lny 1
. 1 . 116 . 1 1 14 ARG HH11 H 29.70 14.820 53.15 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH11 . . . . . . . . . rr_2lny 1
. 1 . 117 . 1 1 14 ARG HH12 H 28.99 16.360 53.58 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH12 . . . . . . . . . rr_2lny 1
. 1 . 118 . 1 1 14 ARG HH21 H 31.72 18.180 54.30 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH21 . . . . . . . . . rr_2lny 1
. 1 . 119 . 1 1 14 ARG HH22 H 30.00 18.050 54.34 . . . 1.0 . . . . . . . . . . . . A . 14 ARG HH22 . . . . . . . . . rr_2lny 1
. 1 . 120 . 1 1 14 ARG N N 36.24 14.840 50.20 . . . 1.0 . . . . . . . . . . . . A . 14 ARG N . . . . . . . . . rr_2lny 1
. 1 . 121 . 1 1 14 ARG NE N 32.17 15.840 53.58 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NE . . . . . . . . . rr_2lny 1
. 1 . 122 . 1 1 14 ARG NH1 N 29.79 15.790 53.38 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NH1 . . . . . . . . . rr_2lny 1
. 1 . 123 . 1 1 14 ARG NH2 N 30.89 17.660 54.09 . . . 1.0 . . . . . . . . . . . . A . 14 ARG NH2 . . . . . . . . . rr_2lny 1
. 1 . 124 . 1 1 14 ARG O O 34.82 11.790 50.70 . . . 1.0 . . . . . . . . . . . . A . 14 ARG O . . . . . . . . . rr_2lny 1
. 1 . 125 . 1 1 15 GLN C C 36.99 9.600 51.33 . . . 1.0 . . . . . . . . . . . . A . 15 GLN C . . . . . . . . . rr_2lny 1
. 1 . 126 . 1 1 15 GLN CA C 37.15 10.490 50.10 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CA . . . . . . . . . rr_2lny 1
. 1 . 127 . 1 1 15 GLN CB C 38.47 10.330 49.34 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CB . . . . . . . . . rr_2lny 1
. 1 . 128 . 1 1 15 GLN CD C 40.97 9.940 49.27 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CD . . . . . . . . . rr_2lny 1
. 1 . 129 . 1 1 15 GLN CG C 39.72 10.030 50.16 . . . 1.0 . . . . . . . . . . . . A . 15 GLN CG . . . . . . . . . rr_2lny 1
. 1 . 130 . 1 1 15 GLN H H 37.83 12.390 50.34 . . . 1.0 . . . . . . . . . . . . A . 15 GLN H . . . . . . . . . rr_2lny 1
. 1 . 131 . 1 1 15 GLN HE21 H 40.85 7.910 48.78 . . . 1.0 . . . . . . . . . . . . A . 15 GLN HE21 . . . . . . . . . rr_2lny 1
. 1 . 132 . 1 1 15 GLN HE22 H 42.30 8.650 48.44 . . . 1.0 . . . . . . . . . . . . A . 15 GLN HE22 . . . . . . . . . rr_2lny 1
. 1 . 133 . 1 1 15 GLN N N 36.96 11.910 50.43 . . . 1.0 . . . . . . . . . . . . A . 15 GLN N . . . . . . . . . rr_2lny 1
. 1 . 134 . 1 1 15 GLN NE2 N 41.39 8.760 48.84 . . . 1.0 . . . . . . . . . . . . A . 15 GLN NE2 . . . . . . . . . rr_2lny 1
. 1 . 135 . 1 1 15 GLN O O 37.37 9.990 52.43 . . . 1.0 . . . . . . . . . . . . A . 15 GLN O . . . . . . . . . rr_2lny 1
. 1 . 136 . 1 1 15 GLN OE1 O 41.74 10.870 49.05 . . . 1.0 . . . . . . . . . . . . A . 15 GLN OE1 . . . . . . . . . rr_2lny 1
. 1 . 137 . 1 1 16 HIS C C 37.63 6.730 52.63 . . . 1.0 . . . . . . . . . . . . A . 16 HIS C . . . . . . . . . rr_2lny 1
. 1 . 138 . 1 1 16 HIS CA C 36.34 7.400 52.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CA . . . . . . . . . rr_2lny 1
. 1 . 139 . 1 1 16 HIS CB C 35.31 6.370 51.70 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CB . . . . . . . . . rr_2lny 1
. 1 . 140 . 1 1 16 HIS CD2 C 33.63 7.940 50.59 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CD2 . . . . . . . . . rr_2lny 1
. 1 . 141 . 1 1 16 HIS CE1 C 31.83 7.410 51.75 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CE1 . . . . . . . . . rr_2lny 1
. 1 . 142 . 1 1 16 HIS CG C 33.96 7.060 51.54 . . . 1.0 . . . . . . . . . . . . A . 16 HIS CG . . . . . . . . . rr_2lny 1
. 1 . 143 . 1 1 16 HIS H H 36.96 7.830 50.25 . . . 1.0 . . . . . . . . . . . . A . 16 HIS H . . . . . . . . . rr_2lny 1
. 1 . 144 . 1 1 16 HIS HD1 H 32.72 5.840 52.72 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HD1 . . . . . . . . . rr_2lny 1
. 1 . 145 . 1 1 16 HIS HD2 H 34.22 8.450 49.83 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HD2 . . . . . . . . . rr_2lny 1
. 1 . 146 . 1 1 16 HIS HE1 H 30.84 7.520 52.21 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HE1 . . . . . . . . . rr_2lny 1
. 1 . 147 . 1 1 16 HIS HE2 H 31.82 8.760 50.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS HE2 . . . . . . . . . rr_2lny 1
. 1 . 148 . 1 1 16 HIS N N 36.68 8.330 51.08 . . . 1.0 . . . . . . . . . . . . A . 16 HIS N . . . . . . . . . rr_2lny 1
. 1 . 149 . 1 1 16 HIS ND1 N 32.85 6.670 52.17 . . . 1.0 . . . . . . . . . . . . A . 16 HIS ND1 . . . . . . . . . rr_2lny 1
. 1 . 150 . 1 1 16 HIS NE2 N 32.33 8.160 50.78 . . . 1.0 . . . . . . . . . . . . A . 16 HIS NE2 . . . . . . . . . rr_2lny 1
. 1 . 151 . 1 1 16 HIS O O 37.78 5.510 52.62 . . . 1.0 . . . . . . . . . . . . A . 16 HIS O . . . . . . . . . rr_2lny 1
. 1 . 152 . 1 1 17 ARG C C 39.71 5.930 54.75 . . . 1.0 . . . . . . . . . . . . A . 17 ARG C . . . . . . . . . rr_2lny 1
. 1 . 153 . 1 1 17 ARG CA C 39.72 7.170 53.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CA . . . . . . . . . rr_2lny 1
. 1 . 154 . 1 1 17 ARG CB C 40.47 8.280 54.58 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CB . . . . . . . . . rr_2lny 1
. 1 . 155 . 1 1 17 ARG CD C 42.40 9.320 53.39 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CD . . . . . . . . . rr_2lny 1
. 1 . 156 . 1 1 17 ARG CG C 40.90 9.430 53.66 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CG . . . . . . . . . rr_2lny 1
. 1 . 157 . 1 1 17 ARG CZ C 44.10 10.790 52.30 . . . 1.0 . . . . . . . . . . . . A . 17 ARG CZ . . . . . . . . . rr_2lny 1
. 1 . 158 . 1 1 17 ARG H H 38.19 8.520 53.49 . . . 1.0 . . . . . . . . . . . . A . 17 ARG H . . . . . . . . . rr_2lny 1
. 1 . 159 . 1 1 17 ARG HE H 42.25 11.350 53.00 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HE . . . . . . . . . rr_2lny 1
. 1 . 160 . 1 1 17 ARG HH11 H 44.93 8.990 52.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH11 . . . . . . . . . rr_2lny 1
. 1 . 161 . 1 1 17 ARG HH12 H 45.91 9.870 51.86 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH12 . . . . . . . . . rr_2lny 1
. 1 . 162 . 1 1 17 ARG HH21 H 43.63 12.580 51.35 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH21 . . . . . . . . . rr_2lny 1
. 1 . 163 . 1 1 17 ARG HH22 H 45.25 12.350 51.70 . . . 1.0 . . . . . . . . . . . . A . 17 ARG HH22 . . . . . . . . . rr_2lny 1
. 1 . 164 . 1 1 17 ARG N N 38.43 7.580 53.27 . . . 1.0 . . . . . . . . . . . . A . 17 ARG N . . . . . . . . . rr_2lny 1
. 1 . 165 . 1 1 17 ARG NE N 42.89 10.600 52.85 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NE . . . . . . . . . rr_2lny 1
. 1 . 166 . 1 1 17 ARG NH1 N 45.06 9.870 52.38 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NH1 . . . . . . . . . rr_2lny 1
. 1 . 167 . 1 1 17 ARG NH2 N 44.33 11.960 51.70 . . . 1.0 . . . . . . . . . . . . A . 17 ARG NH2 . . . . . . . . . rr_2lny 1
. 1 . 168 . 1 1 17 ARG O O 39.12 5.940 55.83 . . . 1.0 . . . . . . . . . . . . A . 17 ARG O . . . . . . . . . rr_2lny 1
. 1 . 169 . 1 1 18 LYS C C 39.39 2.880 55.35 . . . 1.0 . . . . . . . . . . . . A . 18 LYS C . . . . . . . . . rr_2lny 1
. 1 . 170 . 1 1 18 LYS CA C 40.63 3.610 54.84 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CA . . . . . . . . . rr_2lny 1
. 1 . 171 . 1 1 18 LYS CB C 41.69 3.770 55.93 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CB . . . . . . . . . rr_2lny 1
. 1 . 172 . 1 1 18 LYS CD C 44.11 4.550 56.27 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CD . . . . . . . . . rr_2lny 1
. 1 . 173 . 1 1 18 LYS CE C 44.75 3.220 56.68 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CE . . . . . . . . . rr_2lny 1
. 1 . 174 . 1 1 18 LYS CG C 42.98 4.260 55.27 . . . 1.0 . . . . . . . . . . . . A . 18 LYS CG . . . . . . . . . rr_2lny 1
. 1 . 175 . 1 1 18 LYS H H 40.57 4.910 53.22 . . . 1.0 . . . . . . . . . . . . A . 18 LYS H . . . . . . . . . rr_2lny 1
. 1 . 176 . 1 1 18 LYS HZ1 H 46.21 2.620 57.88 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ1 . . . . . . . . . rr_2lny 1
. 1 . 177 . 1 1 18 LYS HZ2 H 46.73 3.590 56.63 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ2 . . . . . . . . . rr_2lny 1
. 1 . 178 . 1 1 18 LYS HZ3 H 46.04 4.210 57.98 . . . 1.0 . . . . . . . . . . . . A . 18 LYS HZ3 . . . . . . . . . rr_2lny 1
. 1 . 179 . 1 1 18 LYS N N 40.29 4.880 54.18 . . . 1.0 . . . . . . . . . . . . A . 18 LYS N . . . . . . . . . rr_2lny 1
. 1 . 180 . 1 1 18 LYS NZ N 46.04 3.440 57.34 . . . 1.0 . . . . . . . . . . . . A . 18 LYS NZ . . . . . . . . . rr_2lny 1
. 1 . 181 . 1 1 18 LYS O O 39.22 2.360 56.45 . . . 1.0 . . . . . . . . . . . . A . 18 LYS O . . . . . . . . . rr_2lny 1
. 1 . 182 . 1 1 19 LYS C C 36.40 2.680 55.60 . . . 1.0 . . . . . . . . . . . . A . 19 LYS C . . . . . . . . . rr_2lny 1
. 1 . 183 . 1 1 19 LYS CA C 37.25 1.950 54.55 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CA . . . . . . . . . rr_2lny 1
. 1 . 184 . 1 1 19 LYS CB C 37.30 0.430 54.69 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CB . . . . . . . . . rr_2lny 1
. 1 . 185 . 1 1 19 LYS CD C 37.81 -1.746 53.60 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CD . . . . . . . . . rr_2lny 1
. 1 . 186 . 1 1 19 LYS CE C 37.44 -2.626 52.41 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CE . . . . . . . . . rr_2lny 1
. 1 . 187 . 1 1 19 LYS CG C 37.35 -0.306 53.35 . . . 1.0 . . . . . . . . . . . . A . 19 LYS CG . . . . . . . . . rr_2lny 1
. 1 . 188 . 1 1 19 LYS H H 38.92 2.390 53.40 . . . 1.0 . . . . . . . . . . . . A . 19 LYS H . . . . . . . . . rr_2lny 1
. 1 . 189 . 1 1 19 LYS HZ1 H 37.31 -4.686 52.12 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ1 . . . . . . . . . rr_2lny 1
. 1 . 190 . 1 1 19 LYS HZ2 H 38.16 -4.156 53.39 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ2 . . . . . . . . . rr_2lny 1
. 1 . 191 . 1 1 19 LYS HZ3 H 36.59 -4.126 53.54 . . . 1.0 . . . . . . . . . . . . A . 19 LYS HZ3 . . . . . . . . . rr_2lny 1
. 1 . 192 . 1 1 19 LYS N N 38.61 2.460 54.35 . . . 1.0 . . . . . . . . . . . . A . 19 LYS N . . . . . . . . . rr_2lny 1
. 1 . 193 . 1 1 19 LYS NZ N 37.32 -4.016 52.87 . . . 1.0 . . . . . . . . . . . . A . 19 LYS NZ . . . . . . . . . rr_2lny 1
. 1 . 194 . 1 1 19 LYS O O 36.32 2.290 56.76 . . . 1.0 . . . . . . . . . . . . A . 19 LYS O . . . . . . . . . rr_2lny 1
. 1 . 195 . 1 1 20 GLN C C 33.42 4.220 54.74 . . . 1.0 . . . . . . . . . . . . A . 20 GLN C . . . . . . . . . rr_2lny 1
. 1 . 196 . 1 1 20 GLN CA C 34.58 4.450 55.70 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CA . . . . . . . . . rr_2lny 1
. 1 . 197 . 1 1 20 GLN CB C 35.05 5.900 55.59 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CB . . . . . . . . . rr_2lny 1
. 1 . 198 . 1 1 20 GLN CD C 34.47 8.360 55.99 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CD . . . . . . . . . rr_2lny 1
. 1 . 199 . 1 1 20 GLN CG C 34.24 6.910 56.41 . . . 1.0 . . . . . . . . . . . . A . 20 GLN CG . . . . . . . . . rr_2lny 1
. 1 . 200 . 1 1 20 GLN H H 35.90 3.960 54.16 . . . 1.0 . . . . . . . . . . . . A . 20 GLN H . . . . . . . . . rr_2lny 1
. 1 . 201 . 1 1 20 GLN HE21 H 35.69 8.610 57.63 . . . 1.0 . . . . . . . . . . . . A . 20 GLN HE21 . . . . . . . . . rr_2lny 1
. 1 . 202 . 1 1 20 GLN HE22 H 35.61 9.940 56.61 . . . 1.0 . . . . . . . . . . . . A . 20 GLN HE22 . . . . . . . . . rr_2lny 1
. 1 . 203 . 1 1 20 GLN N N 35.67 3.670 55.09 . . . 1.0 . . . . . . . . . . . . A . 20 GLN N . . . . . . . . . rr_2lny 1
. 1 . 204 . 1 1 20 GLN NE2 N 35.32 9.000 56.78 . . . 1.0 . . . . . . . . . . . . A . 20 GLN NE2 . . . . . . . . . rr_2lny 1
. 1 . 205 . 1 1 20 GLN O O 33.70 4.290 53.52 . . . 1.0 . . . . . . . . . . . . A . 20 GLN O . . . . . . . . . rr_2lny 1
. 1 . 206 . 1 1 20 GLN OXT O 32.36 3.740 55.19 . . . 1.0 . . . . . . . . . . . . A . 20 GLN OXT . . . . . . . . . rr_2lny 1
. 1 . 207 . 1 1 20 GLN OE1 O 34.24 8.750 54.85 . . . 1.0 . . . . . . . . . . . . A . 20 GLN OE1 . . . . . . . . . rr_2lny 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_2lny
_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 2lny.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 2 distance NOE simple 9 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 3 distance "general distance" simple 5 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 4 distance NOE simple 2 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 5 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 21 rr_2lny 1
1 2lny.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_2lny 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_2lny
_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: '2lny'" . . . . distance "general distance" . 9 rr_2lny 1
2 "From CCPN project: '2lny'" . . . . distance "general distance" . 5 rr_2lny 1
3 "From CCPN project: '2lny'" . . . . distance "general distance" . 2 rr_2lny 1
4 "From CCPN project: '2lny'" . . . . distance "hydrogen bond" . 5 rr_2lny 1
5 "From CCPN project: '2lny'" . . . . "dihedral angle" "Not applicable" . 20 rr_2lny 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 2lny.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 2 distance NOE simple 9 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 3 distance "general distance" simple 5 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 4 distance NOE simple 2 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 5 distance "hydrogen bond" simple 5 rr_2lny 1
1 2lny.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 21 rr_2lny 1
1 2lny.mr . . "MR format" 7 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_2lny 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_2lny
_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_2lny 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 2 2 ALA H H . . . 1 1 1 1 MET HA H . . . . . 2.2 1.2 3.2 . . . . . A . 2 ALA H . . A . 1 MET HA . . . 2 . HN . . . . . 1 . HA . . rr_2lny 1
2 1 . . 1 1 3 3 ALA H H . . . 1 1 2 2 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 3 ALA H . . A . 2 ALA HA . . . 3 . HN . . . . . 2 . HA . . rr_2lny 1
3 1 . . 1 1 4 4 VAL H H . . . 1 1 3 3 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 4 VAL H . . A . 3 ALA HA . . . 4 . HN . . . . . 3 . HA . . rr_2lny 1
4 1 . . 1 1 5 5 ALA H H . . . 1 1 4 4 VAL HA H . . . . . 2.2 1.2 3.2 . . . . . A . 5 ALA H . . A . 4 VAL HA . . . 5 . HN . . . . . 4 . HA . . rr_2lny 1
5 1 . . 1 1 6 6 GLY H H . . . 1 1 5 5 ALA HA H . . . . . 2.2 1.2 3.2 . . . . . A . 6 GLY H . . A . 5 ALA HA . . . 6 . HN . . . . . 5 . HA . . rr_2lny 1
6 1 OR . 1 1 7 7 LEU H H . . . 1 1 6 6 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 7 LEU H . . A . 6 GLY HA2 . . . 7 . HN . . . . . 6 . HA . . rr_2lny 1
6 2 OR . 1 1 7 7 LEU H H . . . 1 1 6 6 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 7 LEU H . . A . 6 GLY HA3 . . . 7 . HN . . . . . 6 . HA . . rr_2lny 1
7 1 . . 1 1 9 9 GLY H H . . . 1 1 8 8 TYR HA H . . . . . 2.2 1.2 3.2 . . . . . A . 9 GLY H . . A . 8 TYR HA . . . 9 . HN . . . . . 8 . HA . . rr_2lny 1
8 1 OR . 1 1 10 10 LEU H H . . . 1 1 9 9 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 10 LEU H . . A . 9 GLY HA2 . . . 10 . HN . . . . . 9 . HA# . . rr_2lny 1
8 2 OR . 1 1 10 10 LEU H H . . . 1 1 9 9 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 10 LEU H . . A . 9 GLY HA3 . . . 10 . HN . . . . . 9 . HA# . . rr_2lny 1
9 1 OR . 1 1 12 12 GLU H H . . . 1 1 11 11 GLY HA2 H . . . . . 2.2 1.2 3.2 . . . . . A . 12 GLU H . . A . 11 GLY HA2 . . . 12 . HN . . . . . 11 . HA# . . rr_2lny 1
9 2 OR . 1 1 12 12 GLU H H . . . 1 1 11 11 GLY HA3 H . . . . . 2.2 1.2 3.2 . . . . . A . 12 GLU H . . A . 11 GLY HA3 . . . 12 . HN . . . . . 11 . HA# . . rr_2lny 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_2lny
_Gen_dist_constraint_list.ID 2
_Gen_dist_constraint_list.Constraint_type "general distance"
_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_2lny 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 2 2 ALA CA C . . . 1 1 11 11 GLY CA C . . . . . 4.0 3.0 5.0 . . . . . A . 2 ALA CA . . A . 11 GLY CA . . . 2 . CA . . . . . 11 . CA . . rr_2lny 2
2 1 . . 1 1 4 4 VAL CA C . . . 1 1 9 9 GLY CA C . . . . . 4.0 3.0 5.0 . . . . . A . 4 VAL CA . . A . 9 GLY CA . . . 4 . CA . . . . . 9 . CA . . rr_2lny 2
3 1 . . 1 1 8 8 TYR CD1 C . . . 1 1 3 3 ALA CA C . . . . . 5.0 4.0 6.0 . . . . . A . 8 TYR CD1 . . A . 3 ALA CA . . . 8 . CD1 . . . . . 3 . CA . . rr_2lny 2
4 1 . . 1 1 8 8 TYR CD1 C . . . 1 1 10 10 LEU CG C . . . . . 5.5 4.5 6.5 . . . . . A . 8 TYR CD1 . . A . 10 LEU CG . . . 8 . CD1 . . . . . 10 . CG . . rr_2lny 2
5 1 . . 1 1 10 10 LEU CG C . . . 1 1 8 8 TYR CE1 C . . . . . 5.0 4.0 6.0 . . . . . A . 10 LEU CG . . A . 8 TYR CE1 . . . 10 . CG . . . . . 8 . CE1 . . rr_2lny 2
stop_
save_
save_CNS/XPLOR_distance_constraints_4
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4
_Gen_dist_constraint_list.Entry_ID rr_2lny
_Gen_dist_constraint_list.ID 3
_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 4
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_2lny 3
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 OR . 1 1 2 2 ALA HA H . . . 1 1 11 11 GLY HA2 H . . . . . 2.0 1.0 3.0 . . . . . A . 2 ALA HA . . A . 11 GLY HA2 . . . 2 . HA . . . . . 11 . HA# . . rr_2lny 3
1 2 OR . 1 1 2 2 ALA HA H . . . 1 1 11 11 GLY HA3 H . . . . . 2.0 1.0 3.0 . . . . . A . 2 ALA HA . . A . 11 GLY HA3 . . . 2 . HA . . . . . 11 . HA# . . rr_2lny 3
2 1 OR . 1 1 4 4 VAL HA H . . . 1 1 9 9 GLY HA2 H . . . . . 2.0 1.0 3.0 . . . . . A . 4 VAL HA . . A . 9 GLY HA2 . . . 4 . HA . . . . . 9 . HA# . . rr_2lny 3
2 2 OR . 1 1 4 4 VAL HA H . . . 1 1 9 9 GLY HA3 H . . . . . 2.0 1.0 3.0 . . . . . A . 4 VAL HA . . A . 9 GLY HA3 . . . 4 . HA . . . . . 9 . HA# . . rr_2lny 3
stop_
save_
save_CNS/XPLOR_distance_constraints_5
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_5
_Gen_dist_constraint_list.Entry_ID rr_2lny
_Gen_dist_constraint_list.ID 4
_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 5
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_2lny 4
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 4 4 VAL H H . . . 1 1 2 2 ALA O O . . . . . 2.5 2.0 3.0 . . . . . A . 4 VAL H . . A . 2 ALA O . . . 4 . HN . . . . . 2 . O . . rr_2lny 4
2 1 . . 1 1 1 1 MET O O . . . 1 1 12 12 GLU N N . . . . . 3.0 2.0 4.0 . . . . . A . 1 MET O . . A . 12 GLU N . . . 1 . O . . . . . 12 . N . . rr_2lny 4
3 1 . . 1 1 3 3 ALA O O . . . 1 1 10 10 LEU N N . . . . . 3.0 2.0 4.0 . . . . . A . 3 ALA O . . A . 10 LEU N . . . 3 . O . . . . . 10 . N . . rr_2lny 4
4 1 . . 1 1 10 10 LEU O O . . . 1 1 3 3 ALA N N . . . . . 3.0 2.0 4.0 . . . . . A . 10 LEU O . . A . 3 ALA N . . . 10 . O . . . . . 3 . N . . rr_2lny 4
5 1 . . 1 1 8 8 TYR O O . . . 1 1 5 5 ALA N N . . . . . 3.0 2.0 4.0 . . . . . A . 8 TYR O . . A . 5 ALA N . . . 8 . O . . . . . 5 . N . . rr_2lny 4
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_2lny
_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_2lny 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_2lny 1
2 1 . . . rr_2lny 1
3 1 . . . rr_2lny 1
4 1 . . . rr_2lny 1
5 1 . . . rr_2lny 1
6 1 2 . OR rr_2lny 1
6 2 . 3 . rr_2lny 1
6 3 . . . rr_2lny 1
7 1 . . . rr_2lny 1
8 1 2 . OR rr_2lny 1
8 2 . 3 . rr_2lny 1
8 3 . . . rr_2lny 1
9 1 2 . OR rr_2lny 1
9 2 . 3 . rr_2lny 1
9 3 . . . rr_2lny 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 2 2 ALA H H . . . . 2 . HN rr_2lny 1
1 1 . 2 . 1 1 1 1 MET HA H . . . . 1 . HA rr_2lny 1
2 1 . 1 . 1 1 3 3 ALA H H . . . . 3 . HN rr_2lny 1
2 1 . 2 . 1 1 2 2 ALA HA H . . . . 2 . HA rr_2lny 1
3 1 . 1 . 1 1 4 4 VAL H H . . . . 4 . HN rr_2lny 1
3 1 . 2 . 1 1 3 3 ALA HA H . . . . 3 . HA rr_2lny 1
4 1 . 1 . 1 1 5 5 ALA H H . . . . 5 . HN rr_2lny 1
4 1 . 2 . 1 1 4 4 VAL HA H . . . . 4 . HA rr_2lny 1
5 1 . 1 . 1 1 6 6 GLY H H . . . . 6 . HN rr_2lny 1
5 1 . 2 . 1 1 5 5 ALA HA H . . . . 5 . HA rr_2lny 1
6 2 . 1 . 1 1 7 7 LEU H H . . . . 7 . HN rr_2lny 1
6 2 . 2 . 1 1 6 6 GLY HA2 H . . . . 6 . HA rr_2lny 1
6 3 . 1 . 1 1 7 7 LEU H H . . . . 7 . HN rr_2lny 1
6 3 . 2 . 1 1 6 6 GLY HA3 H . . . . 6 . HA rr_2lny 1
7 1 . 1 . 1 1 9 9 GLY H H . . . . 9 . HN rr_2lny 1
7 1 . 2 . 1 1 8 8 TYR HA H . . . . 8 . HA rr_2lny 1
8 2 . 1 . 1 1 10 10 LEU H H . . . . 10 . HN rr_2lny 1
8 2 . 2 . 1 1 9 9 GLY HA2 H . . . . 9 . HA# rr_2lny 1
8 3 . 1 . 1 1 10 10 LEU H H . . . . 10 . HN rr_2lny 1
8 3 . 2 . 1 1 9 9 GLY HA3 H . . . . 9 . HA# rr_2lny 1
9 2 . 1 . 1 1 12 12 GLU H H . . . . 12 . HN rr_2lny 1
9 2 . 2 . 1 1 11 11 GLY HA2 H . . . . 11 . HA# rr_2lny 1
9 3 . 1 . 1 1 12 12 GLU H H . . . . 12 . HN rr_2lny 1
9 3 . 2 . 1 1 11 11 GLY HA3 H . . . . 11 . HA# rr_2lny 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 . . . . . . 2.2 1.2 3.2 rr_2lny 1
2 1 . . . . . . 2.2 1.2 3.2 rr_2lny 1
3 1 . . . . . . 2.2 1.2 3.2 rr_2lny 1
4 1 . . . . . . 2.2 1.2 3.2 rr_2lny 1
5 1 . . . . . . 2.2 1.2 3.2 rr_2lny 1
6 2 . . . . . . 2.2 1.2 3.2 rr_2lny 1
6 3 . . . . . . 2.2 1.2 3.2 rr_2lny 1
7 1 . . . . . . 2.2 1.2 3.2 rr_2lny 1
8 2 . . . . . . 2.2 1.2 3.2 rr_2lny 1
8 3 . . . . . . 2.2 1.2 3.2 rr_2lny 1
9 2 . . . . . . 2.2 1.2 3.2 rr_2lny 1
9 3 . . . . . . 2.2 1.2 3.2 rr_2lny 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_2lny
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "general distance"
_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_2lny 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_2lny 2
2 1 . . . rr_2lny 2
3 1 . . . rr_2lny 2
4 1 . . . rr_2lny 2
5 1 . . . rr_2lny 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 2 2 ALA CA C . . . . 2 . CA rr_2lny 2
1 1 . 2 . 1 1 11 11 GLY CA C . . . . 11 . CA rr_2lny 2
2 1 . 1 . 1 1 4 4 VAL CA C . . . . 4 . CA rr_2lny 2
2 1 . 2 . 1 1 9 9 GLY CA C . . . . 9 . CA rr_2lny 2
3 1 . 1 . 1 1 8 8 TYR CD1 C . . . . 8 . CD1 rr_2lny 2
3 1 . 2 . 1 1 3 3 ALA CA C . . . . 3 . CA rr_2lny 2
4 1 . 1 . 1 1 8 8 TYR CD1 C . . . . 8 . CD1 rr_2lny 2
4 1 . 2 . 1 1 10 10 LEU CG C . . . . 10 . CG rr_2lny 2
5 1 . 1 . 1 1 8 8 TYR CE1 C . . . . 8 . CE1 rr_2lny 2
5 1 . 2 . 1 1 10 10 LEU CG C . . . . 10 . CG rr_2lny 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 . . . . . . 4.0 3.0 5.0 rr_2lny 2
2 1 . . . . . . 4.0 3.0 5.0 rr_2lny 2
3 1 . . . . . . 5.0 4.0 6.0 rr_2lny 2
4 1 . . . . . . 5.5 4.5 6.5 rr_2lny 2
5 1 . . . . . . 5.0 4.0 6.0 rr_2lny 2
stop_
save_
save_CNS/XPLOR_distance_constraints_4_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_4_1
_Distance_constraint_list.Entry_ID rr_2lny
_Distance_constraint_list.ID 3
_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 4
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_2lny 3
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 2 . OR rr_2lny 3
1 2 . 3 . rr_2lny 3
1 3 . . . rr_2lny 3
2 1 2 . OR rr_2lny 3
2 2 . 3 . rr_2lny 3
2 3 . . . rr_2lny 3
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 2 . 1 . 1 1 2 2 ALA HA H . . . . 2 . HA rr_2lny 3
1 2 . 2 . 1 1 11 11 GLY HA2 H . . . . 11 . HA# rr_2lny 3
1 3 . 1 . 1 1 2 2 ALA HA H . . . . 2 . HA rr_2lny 3
1 3 . 2 . 1 1 11 11 GLY HA3 H . . . . 11 . HA# rr_2lny 3
2 2 . 1 . 1 1 4 4 VAL HA H . . . . 4 . HA rr_2lny 3
2 2 . 2 . 1 1 9 9 GLY HA2 H . . . . 9 . HA# rr_2lny 3
2 3 . 1 . 1 1 4 4 VAL HA H . . . . 4 . HA rr_2lny 3
2 3 . 2 . 1 1 9 9 GLY HA3 H . . . . 9 . HA# rr_2lny 3
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 2 . . . . . . 2.0 1.0 3.0 rr_2lny 3
1 3 . . . . . . 2.0 1.0 3.0 rr_2lny 3
2 2 . . . . . . 2.0 1.0 3.0 rr_2lny 3
2 3 . . . . . . 2.0 1.0 3.0 rr_2lny 3
stop_
save_
save_CNS/XPLOR_distance_constraints_5_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_5_1
_Distance_constraint_list.Entry_ID rr_2lny
_Distance_constraint_list.ID 4
_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 5
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_2lny 4
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_2lny 4
2 1 . . . rr_2lny 4
3 1 . . . rr_2lny 4
4 1 . . . rr_2lny 4
5 1 . . . rr_2lny 4
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 2 2 ALA O O . . . . 2 . O rr_2lny 4
1 1 . 2 . 1 1 4 4 VAL H H . . . . 4 . HN rr_2lny 4
2 1 . 1 . 1 1 1 1 MET O O . . . . 1 . O rr_2lny 4
2 1 . 2 . 1 1 12 12 GLU N N . . . . 12 . N rr_2lny 4
3 1 . 1 . 1 1 3 3 ALA O O . . . . 3 . O rr_2lny 4
3 1 . 2 . 1 1 10 10 LEU N N . . . . 10 . N rr_2lny 4
4 1 . 1 . 1 1 10 10 LEU O O . . . . 10 . O rr_2lny 4
4 1 . 2 . 1 1 3 3 ALA N N . . . . 3 . N rr_2lny 4
5 1 . 1 . 1 1 8 8 TYR O O . . . . 8 . O rr_2lny 4
5 1 . 2 . 1 1 5 5 ALA N N . . . . 5 . N rr_2lny 4
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 . . . . . . 2.5 2.0 3.0 rr_2lny 4
2 1 . . . . . . 3.0 2.0 4.0 rr_2lny 4
3 1 . . . . . . 3.0 2.0 4.0 rr_2lny 4
4 1 . . . . . . 3.0 2.0 4.0 rr_2lny 4
5 1 . . . . . . 3.0 2.0 4.0 rr_2lny 4
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Sf_framecode CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Entry_ID rr_2lny
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Details "Generated by Wattos"
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
loop_
_Torsion_angle_constraint_software.Software_ID
_Torsion_angle_constraint_software.Software_label
_Torsion_angle_constraint_software.Method_ID
_Torsion_angle_constraint_software.Method_label
_Torsion_angle_constraint_software.Entry_ID
_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID
. . . . rr_2lny 1
stop_
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Assembly_atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Seq_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Atom_type_1
_Torsion_angle_constraint.Resonance_ID_1
_Torsion_angle_constraint.Assembly_atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Seq_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Atom_type_2
_Torsion_angle_constraint.Resonance_ID_2
_Torsion_angle_constraint.Assembly_atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Seq_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Atom_type_3
_Torsion_angle_constraint.Resonance_ID_3
_Torsion_angle_constraint.Assembly_atom_ID_4
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Seq_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Atom_type_4
_Torsion_angle_constraint.Resonance_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Source_experiment_ID
_Torsion_angle_constraint.PDB_record_ID_1
_Torsion_angle_constraint.PDB_model_num_1
_Torsion_angle_constraint.PDB_strand_ID_1
_Torsion_angle_constraint.PDB_ins_code_1
_Torsion_angle_constraint.PDB_residue_no_1
_Torsion_angle_constraint.PDB_residue_name_1
_Torsion_angle_constraint.PDB_atom_name_1
_Torsion_angle_constraint.PDB_record_ID_2
_Torsion_angle_constraint.PDB_model_num_2
_Torsion_angle_constraint.PDB_strand_ID_2
_Torsion_angle_constraint.PDB_ins_code_2
_Torsion_angle_constraint.PDB_residue_no_2
_Torsion_angle_constraint.PDB_residue_name_2
_Torsion_angle_constraint.PDB_atom_name_2
_Torsion_angle_constraint.PDB_record_ID_3
_Torsion_angle_constraint.PDB_model_num_3
_Torsion_angle_constraint.PDB_strand_ID_3
_Torsion_angle_constraint.PDB_ins_code_3
_Torsion_angle_constraint.PDB_residue_no_3
_Torsion_angle_constraint.PDB_residue_name_3
_Torsion_angle_constraint.PDB_atom_name_3
_Torsion_angle_constraint.PDB_record_ID_4
_Torsion_angle_constraint.PDB_model_num_4
_Torsion_angle_constraint.PDB_strand_ID_4
_Torsion_angle_constraint.PDB_ins_code_4
_Torsion_angle_constraint.PDB_residue_no_4
_Torsion_angle_constraint.PDB_residue_name_4
_Torsion_angle_constraint.PDB_atom_name_4
_Torsion_angle_constraint.Auth_entity_assembly_ID_1
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_chain_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_alt_ID_1
_Torsion_angle_constraint.Auth_atom_name_1
_Torsion_angle_constraint.Auth_entity_assembly_ID_2
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_chain_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_alt_ID_2
_Torsion_angle_constraint.Auth_atom_name_2
_Torsion_angle_constraint.Auth_entity_assembly_ID_3
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_chain_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_alt_ID_3
_Torsion_angle_constraint.Auth_atom_name_3
_Torsion_angle_constraint.Auth_entity_assembly_ID_4
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_chain_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Auth_alt_ID_4
_Torsion_angle_constraint.Auth_atom_name_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . . 1 1 1 1 MET C C . . 1 1 2 2 ALA N N . . 1 1 2 2 ALA CA C . . 1 1 2 2 ALA C C . -143.95 -103.95 . . . A . 1 MET C . . A . 2 ALA N . . A . 2 ALA CA . . A . 2 ALA C . . . 1 . C . . . . . 2 . N . . . . . 2 . CA . . . . . 2 . C . . rr_2lny 1
2 . . 1 1 2 2 ALA C C . . 1 1 3 3 ALA N N . . 1 1 3 3 ALA CA C . . 1 1 3 3 ALA C C . -156.22 -116.22 . . . A . 2 ALA C . . A . 3 ALA N . . A . 3 ALA CA . . A . 3 ALA C . . . 2 . C . . . . . 3 . N . . . . . 3 . CA . . . . . 3 . C . . rr_2lny 1
3 . . 1 1 3 3 ALA C C . . 1 1 4 4 VAL N N . . 1 1 4 4 VAL CA C . . 1 1 4 4 VAL C C . -159.33 -119.33 . . . A . 3 ALA C . . A . 4 VAL N . . A . 4 VAL CA . . A . 4 VAL C . . . 3 . C . . . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . rr_2lny 1
4 . . 1 1 4 4 VAL C C . . 1 1 5 5 ALA N N . . 1 1 5 5 ALA CA C . . 1 1 5 5 ALA C C . -156.69 -116.69 . . . A . 4 VAL C . . A . 5 ALA N . . A . 5 ALA CA . . A . 5 ALA C . . . 4 . C . . . . . 5 . N . . . . . 5 . CA . . . . . 5 . C . . rr_2lny 1
5 . . 1 1 5 5 ALA C C . . 1 1 6 6 GLY N N . . 1 1 6 6 GLY CA C . . 1 1 6 6 GLY C C . 20.00 100.00 . . . A . 5 ALA C . . A . 6 GLY N . . A . 6 GLY CA . . A . 6 GLY C . . . 5 . C . . . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . rr_2lny 1
6 . . 1 1 6 6 GLY C C . . 1 1 7 7 LEU N N . . 1 1 7 7 LEU CA C . . 1 1 7 7 LEU C C . -120.00 -40.00 . . . A . 6 GLY C . . A . 7 LEU N . . A . 7 LEU CA . . A . 7 LEU C . . . 6 . C . . . . . 7 . N . . . . . 7 . CA . . . . . 7 . C . . rr_2lny 1
7 . . 1 1 7 7 LEU C C . . 1 1 8 8 TYR N N . . 1 1 8 8 TYR CA C . . 1 1 8 8 TYR C C . -157.91 -117.91 . . . A . 7 LEU C . . A . 8 TYR N . . A . 8 TYR CA . . A . 8 TYR C . . . 7 . C . . . . . 8 . N . . . . . 8 . CA . . . . . 8 . C . . rr_2lny 1
8 . . 1 1 8 8 TYR C C . . 1 1 9 9 GLY N N . . 1 1 9 9 GLY CA C . . 1 1 9 9 GLY C C . -183.42 -143.42 . . . A . 8 TYR C . . A . 9 GLY N . . A . 9 GLY CA . . A . 9 GLY C . . . 8 . C . . . . . 9 . N . . . . . 9 . CA . . . . . 9 . C . . rr_2lny 1
9 . . 1 1 9 9 GLY C C . . 1 1 10 10 LEU N N . . 1 1 10 10 LEU CA C . . 1 1 10 10 LEU C C . -167.75 -127.75 . . . A . 9 GLY C . . A . 10 LEU N . . A . 10 LEU CA . . A . 10 LEU C . . . 9 . C . . . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . rr_2lny 1
10 . . 1 1 10 10 LEU C C . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . -156.59 -116.59 . . . A . 10 LEU C . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . . 10 . C . . . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . rr_2lny 1
11 . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . . 1 1 12 12 GLU CA C . . 1 1 12 12 GLU C C . -180.00 -100.00 . . . A . 11 GLY C . . A . 12 GLU N . . A . 12 GLU CA . . A . 12 GLU C . . . 11 . C . . . . . 12 . N . . . . . 12 . CA . . . . . 12 . C . . rr_2lny 1
12 . . 1 1 2 2 ALA N N . . 1 1 2 2 ALA CA C . . 1 1 2 2 ALA C C . . 1 1 3 3 ALA N N . 127.65 167.65 . . . A . 2 ALA N . . A . 2 ALA CA . . A . 2 ALA C . . A . 3 ALA N . . . 2 . N . . . . . 2 . CA . . . . . 2 . C . . . . . 3 . N . . rr_2lny 1
13 . . 1 1 3 3 ALA N N . . 1 1 3 3 ALA CA C . . 1 1 3 3 ALA C C . . 1 1 4 4 VAL N N . 133.29 173.29 . . . A . 3 ALA N . . A . 3 ALA CA . . A . 3 ALA C . . A . 4 VAL N . . . 3 . N . . . . . 3 . CA . . . . . 3 . C . . . . . 4 . N . . rr_2lny 1
14 . . 1 1 4 4 VAL N N . . 1 1 4 4 VAL CA C . . 1 1 4 4 VAL C C . . 1 1 5 5 ALA N N . 133.07 173.07 . . . A . 4 VAL N . . A . 4 VAL CA . . A . 4 VAL C . . A . 5 ALA N . . . 4 . N . . . . . 4 . CA . . . . . 4 . C . . . . . 5 . N . . rr_2lny 1
15 . . 1 1 5 5 ALA N N . . 1 1 5 5 ALA CA C . . 1 1 5 5 ALA C C . . 1 1 6 6 GLY N N . 138.42 178.42 . . . A . 5 ALA N . . A . 5 ALA CA . . A . 5 ALA C . . A . 6 GLY N . . . 5 . N . . . . . 5 . CA . . . . . 5 . C . . . . . 6 . N . . rr_2lny 1
16 . . 1 1 6 6 GLY N N . . 1 1 6 6 GLY CA C . . 1 1 6 6 GLY C C . . 1 1 7 7 LEU N N . -160.00 -80.00 . . . A . 6 GLY N . . A . 6 GLY CA . . A . 6 GLY C . . A . 7 LEU N . . . 6 . N . . . . . 6 . CA . . . . . 6 . C . . . . . 7 . N . . rr_2lny 1
17 . . 1 1 7 7 LEU N N . . 1 1 7 7 LEU CA C . . 1 1 7 7 LEU C C . . 1 1 8 8 TYR N N . -40.00 40.00 . . . A . 7 LEU N . . A . 7 LEU CA . . A . 7 LEU C . . A . 8 TYR N . . . 7 . N . . . . . 7 . CA . . . . . 7 . C . . . . . 8 . N . . rr_2lny 1
18 . . 1 1 9 9 GLY N N . . 1 1 9 9 GLY CA C . . 1 1 9 9 GLY C C . . 1 1 10 10 LEU N N . 145.33 185.33 . . . A . 9 GLY N . . A . 9 GLY CA . . A . 9 GLY C . . A . 10 LEU N . . . 9 . N . . . . . 9 . CA . . . . . 9 . C . . . . . 10 . N . . rr_2lny 1
19 . . 1 1 10 10 LEU N N . . 1 1 10 10 LEU CA C . . 1 1 10 10 LEU C C . . 1 1 11 11 GLY N N . 140.22 180.22 . . . A . 10 LEU N . . A . 10 LEU CA . . A . 10 LEU C . . A . 11 GLY N . . . 10 . N . . . . . 10 . CA . . . . . 10 . C . . . . . 11 . N . . rr_2lny 1
20 . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . 95.29 135.29 . . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . A . 12 GLU N . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . . . . 12 . N . . rr_2lny 1
21 . . 1 1 11 11 GLY N N . . 1 1 11 11 GLY CA C . . 1 1 11 11 GLY C C . . 1 1 12 12 GLU N N . 95.00 175.00 . . . A . 11 GLY N . . A . 11 GLY CA . . A . 11 GLY C . . A . 12 GLU N . . . 11 . N . . . . . 11 . CA . . . . . 11 . C . . . . . 12 . N . . rr_2lny 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1
;! { Dihedral Angle Restraints }
!phi C(i-1)-N(i)-CA(i)-C(i)
A2
;
1 1 4 6 rr_2lny 1
2 A3 11 1 11 6 rr_2lny 1
3 V4 18 1 18 6 rr_2lny 1
4 A5 25 1 25 6 rr_2lny 1
5 G6 32 1 32 6 rr_2lny 1
6 L7 39 1 39 6 rr_2lny 1
7 Y8 46 1 46 6 rr_2lny 1
8 G9 53 1 53 6 rr_2lny 1
9 L10 60 1 60 7 rr_2lny 1
10 G11 67 1 67 7 rr_2lny 1
11 E12 74 1 74 7 rr_2lny 1
12
;!psi N(i)-CA(i)-C(i)-N(i+1)
A2
;
83 1 85 6 rr_2lny 1
13 A3 92 1 92 6 rr_2lny 1
14 V4 99 1 99 6 rr_2lny 1
15 A5 106 1 106 6 rr_2lny 1
16 G6 113 1 113 6 rr_2lny 1
17 L7 120 1 120 6 rr_2lny 1
18 G9 127 1 127 6 rr_2lny 1
19 L10 134 1 134 7 rr_2lny 1
20 G11 141 1 141 7 rr_2lny 1
21 E12 148 1 148 7 rr_2lny 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_2lny
_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 06-JAN-12 2LNY *TITLE SHB PEPTIDE STRUCTURE BOUND TO NEGATIVELY CHARGED LIPID-BILAYER AFTER *TITLE 2 MOLECULAR DYNAMICS REFINEMENT *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: SHB PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; *SOURCE 3 ORGANISM_TAXID: 32630; *SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; *SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PMAL *KEYWDS DE NOVO-PEPTIDE, N-TYPE INACTIVATION, POTASSIUM CHANNEL, DE NOVO *KEYWDS 2 PROTEIN *EXPDTA SOLID-STATE NMR *NUMMDL 1 *AUTHOR M.WEINGARTH *REVDAT 1 08-AUG-12 2LNY 0"
save_
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