NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
368194 |
1aqr   |
cing | 3-converted-DOCR | STAR | entry | full | 219 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1aqr
# This DOCR archive file contains, for PDB entry <1aqr>:
#
# - 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_1aqr
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1aqr"
_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 1aqr"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1aqr
_Assembly.ID 1
_Assembly.Name 1aqr
_Assembly.Number_of_components 8
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 7
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "all free"
_Assembly.Molecular_mass 4704.3392
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 "CU METALLOTHIONEIN" 1 $CU_METALLOTHIONEIN A . no . . . . . . rr_1aqr 1
2 "COPPER I ION" 2 $COPPER__I__ION B . no . . . . . . rr_1aqr 1
3 "COPPER I ION" 2 $COPPER__I__ION C . no . . . . . . rr_1aqr 1
4 "COPPER I ION" 2 $COPPER__I__ION D . no . . . . . . rr_1aqr 1
5 "COPPER I ION" 2 $COPPER__I__ION E . no . . . . . . rr_1aqr 1
6 "COPPER I ION" 2 $COPPER__I__ION F . no . . . . . . rr_1aqr 1
7 "COPPER I ION" 2 $COPPER__I__ION G . no . . . . . . rr_1aqr 1
8 "COPPER I ION" 2 $COPPER__I__ION H . no . . . . . . rr_1aqr 1
stop_
save_
save_CU_METALLOTHIONEIN
_Entity.Sf_category entity
_Entity.Sf_framecode CU_METALLOTHIONEIN
_Entity.Entry_ID rr_1aqr
_Entity.ID 1
_Entity.Name CU_METALLOTHIONEIN
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code
;QNEGHECQCQCGSCKNNEQC
QKSCSCPTGCNSDDKCPCGN
;
_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 40
_Entity.Paramagnetic no
_Entity.Thiol_state "all free"
_Entity.Parent_entity_ID 1
_Entity.Formula_weight 4259.5172
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 . GLN . rr_1aqr 1
2 . ASN . rr_1aqr 1
3 . GLU . rr_1aqr 1
4 . GLY . rr_1aqr 1
5 . HIS . rr_1aqr 1
6 . GLU . rr_1aqr 1
7 . CYS . rr_1aqr 1
8 . GLN . rr_1aqr 1
9 . CYS . rr_1aqr 1
10 . GLN . rr_1aqr 1
11 . CYS . rr_1aqr 1
12 . GLY . rr_1aqr 1
13 . SER . rr_1aqr 1
14 . CYS . rr_1aqr 1
15 . LYS . rr_1aqr 1
16 . ASN . rr_1aqr 1
17 . ASN . rr_1aqr 1
18 . GLU . rr_1aqr 1
19 . GLN . rr_1aqr 1
20 . CYS . rr_1aqr 1
21 . GLN . rr_1aqr 1
22 . LYS . rr_1aqr 1
23 . SER . rr_1aqr 1
24 . CYS . rr_1aqr 1
25 . SER . rr_1aqr 1
26 . CYS . rr_1aqr 1
27 . PRO . rr_1aqr 1
28 . THR . rr_1aqr 1
29 . GLY . rr_1aqr 1
30 . CYS . rr_1aqr 1
31 . ASN . rr_1aqr 1
32 . SER . rr_1aqr 1
33 . ASP . rr_1aqr 1
34 . ASP . rr_1aqr 1
35 . LYS . rr_1aqr 1
36 . CYS . rr_1aqr 1
37 . PRO . rr_1aqr 1
38 . CYS . rr_1aqr 1
39 . GLY . rr_1aqr 1
40 . ASN . rr_1aqr 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
. GLN 1 1 rr_1aqr 1
. ASN 2 2 rr_1aqr 1
. GLU 3 3 rr_1aqr 1
. GLY 4 4 rr_1aqr 1
. HIS 5 5 rr_1aqr 1
. GLU 6 6 rr_1aqr 1
. CYS 7 7 rr_1aqr 1
. GLN 8 8 rr_1aqr 1
. CYS 9 9 rr_1aqr 1
. GLN 10 10 rr_1aqr 1
. CYS 11 11 rr_1aqr 1
. GLY 12 12 rr_1aqr 1
. SER 13 13 rr_1aqr 1
. CYS 14 14 rr_1aqr 1
. LYS 15 15 rr_1aqr 1
. ASN 16 16 rr_1aqr 1
. ASN 17 17 rr_1aqr 1
. GLU 18 18 rr_1aqr 1
. GLN 19 19 rr_1aqr 1
. CYS 20 20 rr_1aqr 1
. GLN 21 21 rr_1aqr 1
. LYS 22 22 rr_1aqr 1
. SER 23 23 rr_1aqr 1
. CYS 24 24 rr_1aqr 1
. SER 25 25 rr_1aqr 1
. CYS 26 26 rr_1aqr 1
. PRO 27 27 rr_1aqr 1
. THR 28 28 rr_1aqr 1
. GLY 29 29 rr_1aqr 1
. CYS 30 30 rr_1aqr 1
. ASN 31 31 rr_1aqr 1
. SER 32 32 rr_1aqr 1
. ASP 33 33 rr_1aqr 1
. ASP 34 34 rr_1aqr 1
. LYS 35 35 rr_1aqr 1
. CYS 36 36 rr_1aqr 1
. PRO 37 37 rr_1aqr 1
. CYS 38 38 rr_1aqr 1
. GLY 39 39 rr_1aqr 1
. ASN 40 40 rr_1aqr 1
stop_
save_
save_COPPER__I__ION
_Entity.Sf_category entity
_Entity.Sf_framecode COPPER__I__ION
_Entity.Entry_ID rr_1aqr
_Entity.ID 2
_Entity.Name COPPER__I__ION
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID CU1
_Entity.Nonpolymer_comp_label $chem_comp_CU1
_Entity.Number_of_monomers 1
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 2
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 . CU1 . rr_1aqr 2
stop_
save_
save_chem_comp_CU1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CU1
_Chem_comp.Entry_ID rr_1aqr
_Chem_comp.ID CU1
_Chem_comp.Name "COPPER (I) ION"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code CU1
_Chem_comp.Formal_charge 1
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula Cu
_Chem_comp.Formula_weight 63.546
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_1aqr
_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_1aqr
_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_1aqr 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_1aqr 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 GLN C C 9.623 -0.279 -8.962 . . . 1.0 . . . . . . . . . . . . A . 1 GLN C . . . . . . . . . rr_1aqr 1
. 1 . 2 . 1 1 1 GLN CA C 8.543 -0.145 -10.039 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CA . . . . . . . . . rr_1aqr 1
. 1 . 3 . 1 1 1 GLN CB C 9.045 -0.704 -11.371 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CB . . . . . . . . . rr_1aqr 1
. 1 . 4 . 1 1 1 GLN CD C 7.729 -1.725 -13.233 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CD . . . . . . . . . rr_1aqr 1
. 1 . 5 . 1 1 1 GLN CG C 8.008 -0.434 -12.463 . . . 1.0 . . . . . . . . . . . . A . 1 GLN CG . . . . . . . . . rr_1aqr 1
. 1 . 6 . 1 1 1 GLN H1 H 8.132 1.795 -9.403 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H1 . . . . . . . . . rr_1aqr 1
. 1 . 7 . 1 1 1 GLN H2 H 9.054 1.713 -10.827 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H2 . . . . . . . . . rr_1aqr 1
. 1 . 8 . 1 1 1 GLN H3 H 7.393 1.376 -10.875 . . . 1.0 . . . . . . . . . . . . A . 1 GLN H3 . . . . . . . . . rr_1aqr 1
. 1 . 9 . 1 1 1 GLN HA H 7.644 -0.659 -9.738 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HA . . . . . . . . . rr_1aqr 1
. 1 . 10 . 1 1 1 GLN HB2 H 9.978 -0.225 -11.633 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 11 . 1 1 1 GLN HB3 H 9.199 -1.769 -11.279 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 12 . 1 1 1 GLN HE21 H 6.154 -0.983 -14.189 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HE21 . . . . . . . . . rr_1aqr 1
. 1 . 13 . 1 1 1 GLN HE22 H 6.536 -2.594 -14.561 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HE22 . . . . . . . . . rr_1aqr 1
. 1 . 14 . 1 1 1 GLN HG2 H 7.093 -0.078 -12.012 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HG2 . . . . . . . . . rr_1aqr 1
. 1 . 15 . 1 1 1 GLN HG3 H 8.388 0.314 -13.144 . . . 1.0 . . . . . . . . . . . . A . 1 GLN HG3 . . . . . . . . . rr_1aqr 1
. 1 . 16 . 1 1 1 GLN N N 8.259 1.294 -10.306 . . . 1.0 . . . . . . . . . . . . A . 1 GLN N . . . . . . . . . rr_1aqr 1
. 1 . 17 . 1 1 1 GLN NE2 N 6.723 -1.771 -14.063 . . . 1.0 . . . . . . . . . . . . A . 1 GLN NE2 . . . . . . . . . rr_1aqr 1
. 1 . 18 . 1 1 1 GLN O O 9.551 -1.128 -8.097 . . . 1.0 . . . . . . . . . . . . A . 1 GLN O . . . . . . . . . rr_1aqr 1
. 1 . 19 . 1 1 1 GLN OE1 O 8.434 -2.702 -13.079 . . . 1.0 . . . . . . . . . . . . A . 1 GLN OE1 . . . . . . . . . rr_1aqr 1
. 1 . 20 . 1 1 2 ASN C C 11.594 1.635 -7.002 . . . 1.0 . . . . . . . . . . . . A . 2 ASN C . . . . . . . . . rr_1aqr 1
. 1 . 21 . 1 1 2 ASN CA C 11.713 0.476 -7.995 . . . 1.0 . . . . . . . . . . . . A . 2 ASN CA . . . . . . . . . rr_1aqr 1
. 1 . 22 . 1 1 2 ASN CB C 13.011 0.585 -8.796 . . . 1.0 . . . . . . . . . . . . A . 2 ASN CB . . . . . . . . . rr_1aqr 1
. 1 . 23 . 1 1 2 ASN CG C 13.004 1.884 -9.604 . . . 1.0 . . . . . . . . . . . . A . 2 ASN CG . . . . . . . . . rr_1aqr 1
. 1 . 24 . 1 1 2 ASN H H 10.665 1.231 -9.720 . . . 1.0 . . . . . . . . . . . . A . 2 ASN H . . . . . . . . . rr_1aqr 1
. 1 . 25 . 1 1 2 ASN HA H 11.678 -0.469 -7.477 . . . 1.0 . . . . . . . . . . . . A . 2 ASN HA . . . . . . . . . rr_1aqr 1
. 1 . 26 . 1 1 2 ASN HB2 H 13.853 0.587 -8.118 . . . 1.0 . . . . . . . . . . . . A . 2 ASN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 27 . 1 1 2 ASN HB3 H 13.091 -0.255 -9.468 . . . 1.0 . . . . . . . . . . . . A . 2 ASN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 28 . 1 1 2 ASN HD21 H 13.330 3.037 -8.022 . . . 1.0 . . . . . . . . . . . . A . 2 ASN HD21 . . . . . . . . . rr_1aqr 1
. 1 . 29 . 1 1 2 ASN HD22 H 13.187 3.858 -9.500 . . . 1.0 . . . . . . . . . . . . A . 2 ASN HD22 . . . . . . . . . rr_1aqr 1
. 1 . 30 . 1 1 2 ASN N N 10.626 0.554 -9.013 . . . 1.0 . . . . . . . . . . . . A . 2 ASN N . . . . . . . . . rr_1aqr 1
. 1 . 31 . 1 1 2 ASN ND2 N 13.189 3.020 -8.991 . . . 1.0 . . . . . . . . . . . . A . 2 ASN ND2 . . . . . . . . . rr_1aqr 1
. 1 . 32 . 1 1 2 ASN O O 12.548 2.001 -6.344 . . . 1.0 . . . . . . . . . . . . A . 2 ASN O . . . . . . . . . rr_1aqr 1
. 1 . 33 . 1 1 2 ASN OD1 O 12.826 1.863 -10.807 . . . 1.0 . . . . . . . . . . . . A . 2 ASN OD1 . . . . . . . . . rr_1aqr 1
. 1 . 34 . 1 1 3 GLU C C 8.842 3.334 -5.346 . . . 1.0 . . . . . . . . . . . . A . 3 GLU C . . . . . . . . . rr_1aqr 1
. 1 . 35 . 1 1 3 GLU CA C 10.255 3.350 -5.936 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CA . . . . . . . . . rr_1aqr 1
. 1 . 36 . 1 1 3 GLU CB C 10.470 4.609 -6.778 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CB . . . . . . . . . rr_1aqr 1
. 1 . 37 . 1 1 3 GLU CD C 12.057 6.395 -6.038 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CD . . . . . . . . . rr_1aqr 1
. 1 . 38 . 1 1 3 GLU CG C 11.941 5.025 -6.711 . . . 1.0 . . . . . . . . . . . . A . 3 GLU CG . . . . . . . . . rr_1aqr 1
. 1 . 39 . 1 1 3 GLU H H 9.673 1.906 -7.426 . . . 1.0 . . . . . . . . . . . . A . 3 GLU H . . . . . . . . . rr_1aqr 1
. 1 . 40 . 1 1 3 GLU HA H 10.993 3.301 -5.151 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HA . . . . . . . . . rr_1aqr 1
. 1 . 41 . 1 1 3 GLU HB2 H 10.199 4.405 -7.803 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HB2 . . . . . . . . . rr_1aqr 1
. 1 . 42 . 1 1 3 GLU HB3 H 9.854 5.408 -6.395 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HB3 . . . . . . . . . rr_1aqr 1
. 1 . 43 . 1 1 3 GLU HG2 H 12.496 4.294 -6.140 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HG2 . . . . . . . . . rr_1aqr 1
. 1 . 44 . 1 1 3 GLU HG3 H 12.345 5.083 -7.711 . . . 1.0 . . . . . . . . . . . . A . 3 GLU HG3 . . . . . . . . . rr_1aqr 1
. 1 . 45 . 1 1 3 GLU N N 10.431 2.216 -6.888 . . . 1.0 . . . . . . . . . . . . A . 3 GLU N . . . . . . . . . rr_1aqr 1
. 1 . 46 . 1 1 3 GLU O O 7.882 3.002 -6.013 . . . 1.0 . . . . . . . . . . . . A . 3 GLU O . . . . . . . . . rr_1aqr 1
. 1 . 47 . 1 1 3 GLU OE1 O 11.488 7.340 -6.560 . . . 1.0 . . . . . . . . . . . . A . 3 GLU OE1 . . . . . . . . . rr_1aqr 1
. 1 . 48 . 1 1 3 GLU OE2 O 12.713 6.475 -5.012 . . . 1.0 . . . . . . . . . . . . A . 3 GLU OE2 . . . . . . . . . rr_1aqr 1
. 1 . 49 . 1 1 4 GLY C C 7.222 4.947 -2.588 . . . 1.0 . . . . . . . . . . . . A . 4 GLY C . . . . . . . . . rr_1aqr 1
. 1 . 50 . 1 1 4 GLY CA C 7.358 3.705 -3.465 . . . 1.0 . . . . . . . . . . . . A . 4 GLY CA . . . . . . . . . rr_1aqr 1
. 1 . 51 . 1 1 4 GLY H H 9.494 3.963 -3.579 . . . 1.0 . . . . . . . . . . . . A . 4 GLY H . . . . . . . . . rr_1aqr 1
. 1 . 52 . 1 1 4 GLY HA2 H 6.599 3.719 -4.234 . . . 1.0 . . . . . . . . . . . . A . 4 GLY HA2 . . . . . . . . . rr_1aqr 1
. 1 . 53 . 1 1 4 GLY HA3 H 7.238 2.825 -2.855 . . . 1.0 . . . . . . . . . . . . A . 4 GLY HA3 . . . . . . . . . rr_1aqr 1
. 1 . 54 . 1 1 4 GLY N N 8.707 3.695 -4.099 . . . 1.0 . . . . . . . . . . . . A . 4 GLY N . . . . . . . . . rr_1aqr 1
. 1 . 55 . 1 1 4 GLY O O 7.598 6.035 -2.976 . . . 1.0 . . . . . . . . . . . . A . 4 GLY O . . . . . . . . . rr_1aqr 1
. 1 . 56 . 1 1 5 HIS C C 6.397 5.520 0.933 . . . 1.0 . . . . . . . . . . . . A . 5 HIS C . . . . . . . . . rr_1aqr 1
. 1 . 57 . 1 1 5 HIS CA C 6.543 5.984 -0.511 . . . 1.0 . . . . . . . . . . . . A . 5 HIS CA . . . . . . . . . rr_1aqr 1
. 1 . 58 . 1 1 5 HIS CB C 5.270 6.725 -0.966 . . . 1.0 . . . . . . . . . . . . A . 5 HIS CB . . . . . . . . . rr_1aqr 1
. 1 . 59 . 1 1 5 HIS CD2 C 4.401 5.364 -3.043 . . . 1.0 . . . . . . . . . . . . A . 5 HIS CD2 . . . . . . . . . rr_1aqr 1
. 1 . 60 . 1 1 5 HIS CE1 C 2.632 4.494 -2.150 . . . 1.0 . . . . . . . . . . . . A . 5 HIS CE1 . . . . . . . . . rr_1aqr 1
. 1 . 61 . 1 1 5 HIS CG C 4.355 5.810 -1.747 . . . 1.0 . . . . . . . . . . . . A . 5 HIS CG . . . . . . . . . rr_1aqr 1
. 1 . 62 . 1 1 5 HIS H H 6.392 3.913 -1.098 . . . 1.0 . . . . . . . . . . . . A . 5 HIS H . . . . . . . . . rr_1aqr 1
. 1 . 63 . 1 1 5 HIS HA H 7.399 6.633 -0.609 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HA . . . . . . . . . rr_1aqr 1
. 1 . 64 . 1 1 5 HIS HB2 H 4.744 7.092 -0.098 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 65 . 1 1 5 HIS HB3 H 5.552 7.562 -1.589 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 66 . 1 1 5 HIS HD1 H 2.890 5.368 -0.278 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HD1 . . . . . . . . . rr_1aqr 1
. 1 . 67 . 1 1 5 HIS HD2 H 5.171 5.605 -3.753 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HD2 . . . . . . . . . rr_1aqr 1
. 1 . 68 . 1 1 5 HIS HE1 H 1.731 3.914 -2.005 . . . 1.0 . . . . . . . . . . . . A . 5 HIS HE1 . . . . . . . . . rr_1aqr 1
. 1 . 69 . 1 1 5 HIS N N 6.691 4.800 -1.405 . . . 1.0 . . . . . . . . . . . . A . 5 HIS N . . . . . . . . . rr_1aqr 1
. 1 . 70 . 1 1 5 HIS ND1 N 3.216 5.242 -1.194 . . . 1.0 . . . . . . . . . . . . A . 5 HIS ND1 . . . . . . . . . rr_1aqr 1
. 1 . 71 . 1 1 5 HIS NE2 N 3.315 4.539 -3.296 . . . 1.0 . . . . . . . . . . . . A . 5 HIS NE2 . . . . . . . . . rr_1aqr 1
. 1 . 72 . 1 1 5 HIS O O 7.359 5.420 1.667 . . . 1.0 . . . . . . . . . . . . A . 5 HIS O . . . . . . . . . rr_1aqr 1
. 1 . 73 . 1 1 6 GLU C C 3.638 4.050 2.848 . . . 1.0 . . . . . . . . . . . . A . 6 GLU C . . . . . . . . . rr_1aqr 1
. 1 . 74 . 1 1 6 GLU CA C 4.980 4.770 2.738 . . . 1.0 . . . . . . . . . . . . A . 6 GLU CA . . . . . . . . . rr_1aqr 1
. 1 . 75 . 1 1 6 GLU CB C 4.980 6.044 3.581 . . . 1.0 . . . . . . . . . . . . A . 6 GLU CB . . . . . . . . . rr_1aqr 1
. 1 . 76 . 1 1 6 GLU CD C 6.913 7.624 3.698 . . . 1.0 . . . . . . . . . . . . A . 6 GLU CD . . . . . . . . . rr_1aqr 1
. 1 . 77 . 1 1 6 GLU CG C 6.376 6.269 4.164 . . . 1.0 . . . . . . . . . . . . A . 6 GLU CG . . . . . . . . . rr_1aqr 1
. 1 . 78 . 1 1 6 GLU H H 4.440 5.319 0.724 . . . 1.0 . . . . . . . . . . . . A . 6 GLU H . . . . . . . . . rr_1aqr 1
. 1 . 79 . 1 1 6 GLU HA H 5.783 4.121 3.050 . . . 1.0 . . . . . . . . . . . . A . 6 GLU HA . . . . . . . . . rr_1aqr 1
. 1 . 80 . 1 1 6 GLU HB2 H 4.707 6.886 2.961 . . . 1.0 . . . . . . . . . . . . A . 6 GLU HB2 . . . . . . . . . rr_1aqr 1
. 1 . 81 . 1 1 6 GLU HB3 H 4.268 5.944 4.386 . . . 1.0 . . . . . . . . . . . . A . 6 GLU HB3 . . . . . . . . . rr_1aqr 1
. 1 . 82 . 1 1 6 GLU HG2 H 6.323 6.253 5.243 . . . 1.0 . . . . . . . . . . . . A . 6 GLU HG2 . . . . . . . . . rr_1aqr 1
. 1 . 83 . 1 1 6 GLU HG3 H 7.038 5.486 3.824 . . . 1.0 . . . . . . . . . . . . A . 6 GLU HG3 . . . . . . . . . rr_1aqr 1
. 1 . 84 . 1 1 6 GLU N N 5.198 5.233 1.341 . . . 1.0 . . . . . . . . . . . . A . 6 GLU N . . . . . . . . . rr_1aqr 1
. 1 . 85 . 1 1 6 GLU O O 2.601 4.671 2.977 . . . 1.0 . . . . . . . . . . . . A . 6 GLU O . . . . . . . . . rr_1aqr 1
. 1 . 86 . 1 1 6 GLU OE1 O 6.178 8.593 3.790 . . . 1.0 . . . . . . . . . . . . A . 6 GLU OE1 . . . . . . . . . rr_1aqr 1
. 1 . 87 . 1 1 6 GLU OE2 O 8.049 7.669 3.258 . . . 1.0 . . . . . . . . . . . . A . 6 GLU OE2 . . . . . . . . . rr_1aqr 1
. 1 . 88 . 1 1 7 CYS C C 2.019 1.825 4.368 . . . 1.0 . . . . . . . . . . . . A . 7 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 89 . 1 1 7 CYS CA C 2.380 2.010 2.908 . . . 1.0 . . . . . . . . . . . . A . 7 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 90 . 1 1 7 CYS CB C 2.618 0.667 2.196 . . . 1.0 . . . . . . . . . . . . A . 7 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 91 . 1 1 7 CYS H H 4.460 2.258 2.705 . . . 1.0 . . . . . . . . . . . . A . 7 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 92 . 1 1 7 CYS HA H 1.596 2.551 2.401 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 93 . 1 1 7 CYS HB2 H 2.429 0.797 1.171 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 94 . 1 1 7 CYS HB3 H 3.633 0.361 2.312 . . . 1.0 . . . . . . . . . . . . A . 7 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 95 . 1 1 7 CYS N N 3.640 2.746 2.802 . . . 1.0 . . . . . . . . . . . . A . 7 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 96 . 1 1 7 CYS O O 2.233 0.786 4.960 . . . 1.0 . . . . . . . . . . . . A . 7 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 97 . 1 1 7 CYS SG S 1.513 -0.626 2.817 . . . 1.0 . . . . . . . . . . . . A . 7 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 98 . 1 1 8 GLN C C -0.426 1.919 6.189 . . . 1.0 . . . . . . . . . . . . A . 8 GLN C . . . . . . . . . rr_1aqr 1
. 1 . 99 . 1 1 8 GLN CA C 0.915 2.640 6.314 . . . 1.0 . . . . . . . . . . . . A . 8 GLN CA . . . . . . . . . rr_1aqr 1
. 1 . 100 . 1 1 8 GLN CB C 0.736 4.057 6.864 . . . 1.0 . . . . . . . . . . . . A . 8 GLN CB . . . . . . . . . rr_1aqr 1
. 1 . 101 . 1 1 8 GLN CD C 3.060 3.797 7.750 . . . 1.0 . . . . . . . . . . . . A . 8 GLN CD . . . . . . . . . rr_1aqr 1
. 1 . 102 . 1 1 8 GLN CG C 1.638 4.251 8.085 . . . 1.0 . . . . . . . . . . . . A . 8 GLN CG . . . . . . . . . rr_1aqr 1
. 1 . 103 . 1 1 8 GLN H H 1.169 3.611 4.423 . . . 1.0 . . . . . . . . . . . . A . 8 GLN H . . . . . . . . . rr_1aqr 1
. 1 . 104 . 1 1 8 GLN HA H 1.616 2.073 6.907 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HA . . . . . . . . . rr_1aqr 1
. 1 . 105 . 1 1 8 GLN HB2 H 1.002 4.774 6.101 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 106 . 1 1 8 GLN HB3 H -0.294 4.203 7.153 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 107 . 1 1 8 GLN HE21 H 2.813 1.981 8.515 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HE21 . . . . . . . . . rr_1aqr 1
. 1 . 108 . 1 1 8 GLN HE22 H 4.347 2.289 7.858 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HE22 . . . . . . . . . rr_1aqr 1
. 1 . 109 . 1 1 8 GLN HG2 H 1.649 5.296 8.360 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HG2 . . . . . . . . . rr_1aqr 1
. 1 . 110 . 1 1 8 GLN HG3 H 1.259 3.666 8.909 . . . 1.0 . . . . . . . . . . . . A . 8 GLN HG3 . . . . . . . . . rr_1aqr 1
. 1 . 111 . 1 1 8 GLN N N 1.390 2.804 4.933 . . . 1.0 . . . . . . . . . . . . A . 8 GLN N . . . . . . . . . rr_1aqr 1
. 1 . 112 . 1 1 8 GLN NE2 N 3.438 2.588 8.067 . . . 1.0 . . . . . . . . . . . . A . 8 GLN NE2 . . . . . . . . . rr_1aqr 1
. 1 . 113 . 1 1 8 GLN O O -1.231 1.892 7.099 . . . 1.0 . . . . . . . . . . . . A . 8 GLN O . . . . . . . . . rr_1aqr 1
. 1 . 114 . 1 1 8 GLN OE1 O 3.835 4.549 7.194 . . . 1.0 . . . . . . . . . . . . A . 8 GLN OE1 . . . . . . . . . rr_1aqr 1
. 1 . 115 . 1 1 9 CYS C C -2.253 -0.381 5.833 . . . 1.0 . . . . . . . . . . . . A . 9 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 116 . 1 1 9 CYS CA C -1.928 0.641 4.760 . . . 1.0 . . . . . . . . . . . . A . 9 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 117 . 1 1 9 CYS CB C -1.681 -0.036 3.424 . . . 1.0 . . . . . . . . . . . . A . 9 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 118 . 1 1 9 CYS H H -0.006 1.390 4.292 . . . 1.0 . . . . . . . . . . . . A . 9 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 119 . 1 1 9 CYS HA H -2.746 1.332 4.659 . . . 1.0 . . . . . . . . . . . . A . 9 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 120 . 1 1 9 CYS HB2 H -0.864 -0.733 3.512 . . . 1.0 . . . . . . . . . . . . A . 9 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 121 . 1 1 9 CYS HB3 H -2.559 -0.564 3.153 . . . 1.0 . . . . . . . . . . . . A . 9 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 122 . 1 1 9 CYS N N -0.666 1.346 5.022 . . . 1.0 . . . . . . . . . . . . A . 9 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 123 . 1 1 9 CYS O O -1.451 -1.213 6.207 . . . 1.0 . . . . . . . . . . . . A . 9 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 124 . 1 1 9 CYS SG S -1.308 1.219 2.157 . . . 1.0 . . . . . . . . . . . . A . 9 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 125 . 1 1 10 GLN C C -5.041 -2.125 6.623 . . . 1.0 . . . . . . . . . . . . A . 10 GLN C . . . . . . . . . rr_1aqr 1
. 1 . 126 . 1 1 10 GLN CA C -3.949 -1.299 7.290 . . . 1.0 . . . . . . . . . . . . A . 10 GLN CA . . . . . . . . . rr_1aqr 1
. 1 . 127 . 1 1 10 GLN CB C -4.521 -0.452 8.429 . . . 1.0 . . . . . . . . . . . . A . 10 GLN CB . . . . . . . . . rr_1aqr 1
. 1 . 128 . 1 1 10 GLN CD C -4.072 1.536 9.876 . . . 1.0 . . . . . . . . . . . . A . 10 GLN CD . . . . . . . . . rr_1aqr 1
. 1 . 129 . 1 1 10 GLN CG C -3.436 0.484 8.966 . . . 1.0 . . . . . . . . . . . . A . 10 GLN CG . . . . . . . . . rr_1aqr 1
. 1 . 130 . 1 1 10 GLN H H -4.079 0.333 5.911 . . . 1.0 . . . . . . . . . . . . A . 10 GLN H . . . . . . . . . rr_1aqr 1
. 1 . 131 . 1 1 10 GLN HA H -3.146 -1.927 7.644 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HA . . . . . . . . . rr_1aqr 1
. 1 . 132 . 1 1 10 GLN HB2 H -5.351 0.133 8.060 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 133 . 1 1 10 GLN HB3 H -4.861 -1.099 9.223 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 134 . 1 1 10 GLN HE21 H -2.618 1.451 11.226 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HE21 . . . . . . . . . rr_1aqr 1
. 1 . 135 . 1 1 10 GLN HE22 H -3.870 2.544 11.575 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HE22 . . . . . . . . . rr_1aqr 1
. 1 . 136 . 1 1 10 GLN HG2 H -2.712 -0.090 9.528 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HG2 . . . . . . . . . rr_1aqr 1
. 1 . 137 . 1 1 10 GLN HG3 H -2.943 0.976 8.141 . . . 1.0 . . . . . . . . . . . . A . 10 GLN HG3 . . . . . . . . . rr_1aqr 1
. 1 . 138 . 1 1 10 GLN N N -3.463 -0.332 6.281 . . . 1.0 . . . . . . . . . . . . A . 10 GLN N . . . . . . . . . rr_1aqr 1
. 1 . 139 . 1 1 10 GLN NE2 N -3.470 1.872 10.984 . . . 1.0 . . . . . . . . . . . . A . 10 GLN NE2 . . . . . . . . . rr_1aqr 1
. 1 . 140 . 1 1 10 GLN O O -5.829 -2.788 7.269 . . . 1.0 . . . . . . . . . . . . A . 10 GLN O . . . . . . . . . rr_1aqr 1
. 1 . 141 . 1 1 10 GLN OE1 O -5.127 2.058 9.576 . . . 1.0 . . . . . . . . . . . . A . 10 GLN OE1 . . . . . . . . . rr_1aqr 1
. 1 . 142 . 1 1 11 CYS C C -6.072 -4.303 4.926 . . . 1.0 . . . . . . . . . . . . A . 11 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 143 . 1 1 11 CYS CA C -6.106 -2.818 4.555 . . . 1.0 . . . . . . . . . . . . A . 11 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 144 . 1 1 11 CYS CB C -5.688 -2.623 3.099 . . . 1.0 . . . . . . . . . . . . A . 11 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 145 . 1 1 11 CYS H H -4.445 -1.520 4.819 . . . 1.0 . . . . . . . . . . . . A . 11 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 146 . 1 1 11 CYS HA H -7.087 -2.404 4.716 . . . 1.0 . . . . . . . . . . . . A . 11 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 147 . 1 1 11 CYS HB2 H -4.762 -3.142 2.918 . . . 1.0 . . . . . . . . . . . . A . 11 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 148 . 1 1 11 CYS HB3 H -6.440 -3.024 2.473 . . . 1.0 . . . . . . . . . . . . A . 11 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 149 . 1 1 11 CYS N N -5.088 -2.069 5.314 . . . 1.0 . . . . . . . . . . . . A . 11 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 150 . 1 1 11 CYS O O -5.585 -4.687 5.971 . . . 1.0 . . . . . . . . . . . . A . 11 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 151 . 1 1 11 CYS SG S -5.471 -0.861 2.719 . . . 1.0 . . . . . . . . . . . . A . 11 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 152 . 1 1 12 GLY C C -5.382 -7.235 3.625 . . . 1.0 . . . . . . . . . . . . A . 12 GLY C . . . . . . . . . rr_1aqr 1
. 1 . 153 . 1 1 12 GLY CA C -6.566 -6.603 4.350 . . . 1.0 . . . . . . . . . . . . A . 12 GLY CA . . . . . . . . . rr_1aqr 1
. 1 . 154 . 1 1 12 GLY H H -6.949 -4.811 3.226 . . . 1.0 . . . . . . . . . . . . A . 12 GLY H . . . . . . . . . rr_1aqr 1
. 1 . 155 . 1 1 12 GLY HA2 H -6.471 -6.764 5.415 . . . 1.0 . . . . . . . . . . . . A . 12 GLY HA2 . . . . . . . . . rr_1aqr 1
. 1 . 156 . 1 1 12 GLY HA3 H -7.483 -7.048 3.995 . . . 1.0 . . . . . . . . . . . . A . 12 GLY HA3 . . . . . . . . . rr_1aqr 1
. 1 . 157 . 1 1 12 GLY N N -6.575 -5.142 4.066 . . . 1.0 . . . . . . . . . . . . A . 12 GLY N . . . . . . . . . rr_1aqr 1
. 1 . 158 . 1 1 12 GLY O O -4.875 -8.267 4.017 . . . 1.0 . . . . . . . . . . . . A . 12 GLY O . . . . . . . . . rr_1aqr 1
. 1 . 159 . 1 1 13 SER C C -2.508 -6.375 2.158 . . . 1.0 . . . . . . . . . . . . A . 13 SER C . . . . . . . . . rr_1aqr 1
. 1 . 160 . 1 1 13 SER CA C -3.771 -7.164 1.820 . . . 1.0 . . . . . . . . . . . . A . 13 SER CA . . . . . . . . . rr_1aqr 1
. 1 . 161 . 1 1 13 SER CB C -4.135 -7.009 0.344 . . . 1.0 . . . . . . . . . . . . A . 13 SER CB . . . . . . . . . rr_1aqr 1
. 1 . 162 . 1 1 13 SER H H -5.352 -5.776 2.278 . . . 1.0 . . . . . . . . . . . . A . 13 SER H . . . . . . . . . rr_1aqr 1
. 1 . 163 . 1 1 13 SER HA H -3.635 -8.199 2.063 . . . 1.0 . . . . . . . . . . . . A . 13 SER HA . . . . . . . . . rr_1aqr 1
. 1 . 164 . 1 1 13 SER HB2 H -4.981 -6.349 0.247 . . . 1.0 . . . . . . . . . . . . A . 13 SER HB2 . . . . . . . . . rr_1aqr 1
. 1 . 165 . 1 1 13 SER HB3 H -3.293 -6.591 -0.191 . . . 1.0 . . . . . . . . . . . . A . 13 SER HB3 . . . . . . . . . rr_1aqr 1
. 1 . 166 . 1 1 13 SER HG H -5.387 -8.251 -0.479 . . . 1.0 . . . . . . . . . . . . A . 13 SER HG . . . . . . . . . rr_1aqr 1
. 1 . 167 . 1 1 13 SER N N -4.931 -6.612 2.570 . . . 1.0 . . . . . . . . . . . . A . 13 SER N . . . . . . . . . rr_1aqr 1
. 1 . 168 . 1 1 13 SER O O -1.432 -6.660 1.673 . . . 1.0 . . . . . . . . . . . . A . 13 SER O . . . . . . . . . rr_1aqr 1
. 1 . 169 . 1 1 13 SER OG O -4.471 -8.282 -0.193 . . . 1.0 . . . . . . . . . . . . A . 13 SER OG . . . . . . . . . rr_1aqr 1
. 1 . 170 . 1 1 14 CYS C C -1.034 -4.978 4.784 . . . 1.0 . . . . . . . . . . . . A . 14 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 171 . 1 1 14 CYS CA C -1.470 -4.580 3.391 . . . 1.0 . . . . . . . . . . . . A . 14 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 172 . 1 1 14 CYS CB C -1.997 -3.162 3.380 . . . 1.0 . . . . . . . . . . . . A . 14 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 173 . 1 1 14 CYS H H -3.505 -5.183 3.378 . . . 1.0 . . . . . . . . . . . . A . 14 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 174 . 1 1 14 CYS HA H -0.680 -4.690 2.700 . . . 1.0 . . . . . . . . . . . . A . 14 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 175 . 1 1 14 CYS HB2 H -3.043 -3.162 3.630 . . . 1.0 . . . . . . . . . . . . A . 14 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 176 . 1 1 14 CYS HB3 H -1.467 -2.590 4.102 . . . 1.0 . . . . . . . . . . . . A . 14 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 177 . 1 1 14 CYS N N -2.636 -5.390 2.997 . . . 1.0 . . . . . . . . . . . . A . 14 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 178 . 1 1 14 CYS O O 0.132 -4.996 5.126 . . . 1.0 . . . . . . . . . . . . A . 14 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 179 . 1 1 14 CYS SG S -1.773 -2.455 1.735 . . . 1.0 . . . . . . . . . . . . A . 14 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 180 . 1 1 15 LYS C C -1.136 -7.144 6.983 . . . 1.0 . . . . . . . . . . . . A . 15 LYS C . . . . . . . . . rr_1aqr 1
. 1 . 181 . 1 1 15 LYS CA C -1.721 -5.730 6.975 . . . 1.0 . . . . . . . . . . . . A . 15 LYS CA . . . . . . . . . rr_1aqr 1
. 1 . 182 . 1 1 15 LYS CB C -3.086 -5.711 7.664 . . . 1.0 . . . . . . . . . . . . A . 15 LYS CB . . . . . . . . . rr_1aqr 1
. 1 . 183 . 1 1 15 LYS CD C -3.624 -5.211 10.051 . . . 1.0 . . . . . . . . . . . . A . 15 LYS CD . . . . . . . . . rr_1aqr 1
. 1 . 184 . 1 1 15 LYS CE C -4.879 -4.452 10.486 . . . 1.0 . . . . . . . . . . . . A . 15 LYS CE . . . . . . . . . rr_1aqr 1
. 1 . 185 . 1 1 15 LYS CG C -3.101 -4.623 8.739 . . . 1.0 . . . . . . . . . . . . A . 15 LYS CG . . . . . . . . . rr_1aqr 1
. 1 . 186 . 1 1 15 LYS H H -2.903 -5.272 5.228 . . . 1.0 . . . . . . . . . . . . A . 15 LYS H . . . . . . . . . rr_1aqr 1
. 1 . 187 . 1 1 15 LYS HA H -1.051 -5.038 7.459 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HA . . . . . . . . . rr_1aqr 1
. 1 . 188 . 1 1 15 LYS HB2 H -3.855 -5.508 6.933 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 189 . 1 1 15 LYS HB3 H -3.270 -6.670 8.124 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 190 . 1 1 15 LYS HD2 H -3.865 -6.254 9.906 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HD2 . . . . . . . . . rr_1aqr 1
. 1 . 191 . 1 1 15 LYS HD3 H -2.866 -5.118 10.814 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HD3 . . . . . . . . . rr_1aqr 1
. 1 . 192 . 1 1 15 LYS HE2 H -4.662 -3.397 10.593 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HE2 . . . . . . . . . rr_1aqr 1
. 1 . 193 . 1 1 15 LYS HE3 H -5.677 -4.603 9.776 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HE3 . . . . . . . . . rr_1aqr 1
. 1 . 194 . 1 1 15 LYS HG2 H -2.098 -4.248 8.885 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HG2 . . . . . . . . . rr_1aqr 1
. 1 . 195 . 1 1 15 LYS HG3 H -3.746 -3.816 8.425 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HG3 . . . . . . . . . rr_1aqr 1
. 1 . 196 . 1 1 15 LYS HZ1 H -4.389 -5.365 12.292 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HZ1 . . . . . . . . . rr_1aqr 1
. 1 . 197 . 1 1 15 LYS HZ2 H -5.727 -4.328 12.383 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HZ2 . . . . . . . . . rr_1aqr 1
. 1 . 198 . 1 1 15 LYS HZ3 H -5.885 -5.853 11.651 . . . 1.0 . . . . . . . . . . . . A . 15 LYS HZ3 . . . . . . . . . rr_1aqr 1
. 1 . 199 . 1 1 15 LYS N N -1.991 -5.304 5.573 . . . 1.0 . . . . . . . . . . . . A . 15 LYS N . . . . . . . . . rr_1aqr 1
. 1 . 200 . 1 1 15 LYS NZ N -5.248 -5.044 11.802 . . . 1.0 . . . . . . . . . . . . A . 15 LYS NZ . . . . . . . . . rr_1aqr 1
. 1 . 201 . 1 1 15 LYS O O -0.464 -7.545 7.912 . . . 1.0 . . . . . . . . . . . . A . 15 LYS O . . . . . . . . . rr_1aqr 1
. 1 . 202 . 1 1 16 ASN C C 0.470 -9.304 5.111 . . . 1.0 . . . . . . . . . . . . A . 16 ASN C . . . . . . . . . rr_1aqr 1
. 1 . 203 . 1 1 16 ASN CA C -0.847 -9.289 5.890 . . . 1.0 . . . . . . . . . . . . A . 16 ASN CA . . . . . . . . . rr_1aqr 1
. 1 . 204 . 1 1 16 ASN CB C -1.915 -10.098 5.153 . . . 1.0 . . . . . . . . . . . . A . 16 ASN CB . . . . . . . . . rr_1aqr 1
. 1 . 205 . 1 1 16 ASN CG C -2.530 -11.124 6.105 . . . 1.0 . . . . . . . . . . . . A . 16 ASN CG . . . . . . . . . rr_1aqr 1
. 1 . 206 . 1 1 16 ASN H H -1.931 -7.556 5.211 . . . 1.0 . . . . . . . . . . . . A . 16 ASN H . . . . . . . . . rr_1aqr 1
. 1 . 207 . 1 1 16 ASN HA H -0.705 -9.683 6.884 . . . 1.0 . . . . . . . . . . . . A . 16 ASN HA . . . . . . . . . rr_1aqr 1
. 1 . 208 . 1 1 16 ASN HB2 H -2.687 -9.431 4.794 . . . 1.0 . . . . . . . . . . . . A . 16 ASN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 209 . 1 1 16 ASN HB3 H -1.465 -10.610 4.316 . . . 1.0 . . . . . . . . . . . . A . 16 ASN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 210 . 1 1 16 ASN HD21 H -4.396 -10.720 5.562 . . . 1.0 . . . . . . . . . . . . A . 16 ASN HD21 . . . . . . . . . rr_1aqr 1
. 1 . 211 . 1 1 16 ASN HD22 H -4.230 -11.923 6.748 . . . 1.0 . . . . . . . . . . . . A . 16 ASN HD22 . . . . . . . . . rr_1aqr 1
. 1 . 212 . 1 1 16 ASN N N -1.388 -7.901 5.950 . . . 1.0 . . . . . . . . . . . . A . 16 ASN N . . . . . . . . . rr_1aqr 1
. 1 . 213 . 1 1 16 ASN ND2 N -3.826 -11.268 6.141 . . . 1.0 . . . . . . . . . . . . A . 16 ASN ND2 . . . . . . . . . rr_1aqr 1
. 1 . 214 . 1 1 16 ASN O O 1.483 -9.773 5.593 . . . 1.0 . . . . . . . . . . . . A . 16 ASN O . . . . . . . . . rr_1aqr 1
. 1 . 215 . 1 1 16 ASN OD1 O -1.824 -11.803 6.824 . . . 1.0 . . . . . . . . . . . . A . 16 ASN OD1 . . . . . . . . . rr_1aqr 1
. 1 . 216 . 1 1 17 ASN C C 2.494 -7.482 3.368 . . . 1.0 . . . . . . . . . . . . A . 17 ASN C . . . . . . . . . rr_1aqr 1
. 1 . 217 . 1 1 17 ASN CA C 1.716 -8.772 3.102 . . . 1.0 . . . . . . . . . . . . A . 17 ASN CA . . . . . . . . . rr_1aqr 1
. 1 . 218 . 1 1 17 ASN CB C 1.250 -8.826 1.647 . . . 1.0 . . . . . . . . . . . . A . 17 ASN CB . . . . . . . . . rr_1aqr 1
. 1 . 219 . 1 1 17 ASN CG C 1.775 -10.104 0.990 . . . 1.0 . . . . . . . . . . . . A . 17 ASN CG . . . . . . . . . rr_1aqr 1
. 1 . 220 . 1 1 17 ASN H H -0.363 -8.417 3.543 . . . 1.0 . . . . . . . . . . . . A . 17 ASN H . . . . . . . . . rr_1aqr 1
. 1 . 221 . 1 1 17 ASN HA H 2.325 -9.634 3.327 . . . 1.0 . . . . . . . . . . . . A . 17 ASN HA . . . . . . . . . rr_1aqr 1
. 1 . 222 . 1 1 17 ASN HB2 H 0.170 -8.822 1.615 . . . 1.0 . . . . . . . . . . . . A . 17 ASN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 223 . 1 1 17 ASN HB3 H 1.630 -7.967 1.115 . . . 1.0 . . . . . . . . . . . . A . 17 ASN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 224 . 1 1 17 ASN HD21 H 1.361 -9.495 -0.854 . . . 1.0 . . . . . . . . . . . . A . 17 ASN HD21 . . . . . . . . . rr_1aqr 1
. 1 . 225 . 1 1 17 ASN HD22 H 2.064 -11.035 -0.740 . . . 1.0 . . . . . . . . . . . . A . 17 ASN HD22 . . . . . . . . . rr_1aqr 1
. 1 . 226 . 1 1 17 ASN N N 0.465 -8.792 3.911 . . . 1.0 . . . . . . . . . . . . A . 17 ASN N . . . . . . . . . rr_1aqr 1
. 1 . 227 . 1 1 17 ASN ND2 N 1.729 -10.221 -0.309 . . . 1.0 . . . . . . . . . . . . A . 17 ASN ND2 . . . . . . . . . rr_1aqr 1
. 1 . 228 . 1 1 17 ASN O O 2.283 -6.474 2.721 . . . 1.0 . . . . . . . . . . . . A . 17 ASN O . . . . . . . . . rr_1aqr 1
. 1 . 229 . 1 1 17 ASN OD1 O 2.233 -11.004 1.665 . . . 1.0 . . . . . . . . . . . . A . 17 ASN OD1 . . . . . . . . . rr_1aqr 1
. 1 . 230 . 1 1 18 GLU C C 5.404 -6.207 3.699 . . . 1.0 . . . . . . . . . . . . A . 18 GLU C . . . . . . . . . rr_1aqr 1
. 1 . 231 . 1 1 18 GLU CA C 4.183 -6.279 4.616 . . . 1.0 . . . . . . . . . . . . A . 18 GLU CA . . . . . . . . . rr_1aqr 1
. 1 . 232 . 1 1 18 GLU CB C 4.610 -6.428 6.077 . . . 1.0 . . . . . . . . . . . . A . 18 GLU CB . . . . . . . . . rr_1aqr 1
. 1 . 233 . 1 1 18 GLU CD C 3.967 -5.968 8.449 . . . 1.0 . . . . . . . . . . . . A . 18 GLU CD . . . . . . . . . rr_1aqr 1
. 1 . 234 . 1 1 18 GLU CG C 3.561 -5.783 6.985 . . . 1.0 . . . . . . . . . . . . A . 18 GLU CG . . . . . . . . . rr_1aqr 1
. 1 . 235 . 1 1 18 GLU H H 3.550 -8.325 4.819 . . . 1.0 . . . . . . . . . . . . A . 18 GLU H . . . . . . . . . rr_1aqr 1
. 1 . 236 . 1 1 18 GLU HA H 3.573 -5.400 4.497 . . . 1.0 . . . . . . . . . . . . A . 18 GLU HA . . . . . . . . . rr_1aqr 1
. 1 . 237 . 1 1 18 GLU HB2 H 4.702 -7.477 6.320 . . . 1.0 . . . . . . . . . . . . A . 18 GLU HB2 . . . . . . . . . rr_1aqr 1
. 1 . 238 . 1 1 18 GLU HB3 H 5.561 -5.940 6.226 . . . 1.0 . . . . . . . . . . . . A . 18 GLU HB3 . . . . . . . . . rr_1aqr 1
. 1 . 239 . 1 1 18 GLU HG2 H 3.490 -4.728 6.761 . . . 1.0 . . . . . . . . . . . . A . 18 GLU HG2 . . . . . . . . . rr_1aqr 1
. 1 . 240 . 1 1 18 GLU HG3 H 2.603 -6.251 6.818 . . . 1.0 . . . . . . . . . . . . A . 18 GLU HG3 . . . . . . . . . rr_1aqr 1
. 1 . 241 . 1 1 18 GLU N N 3.393 -7.504 4.312 . . . 1.0 . . . . . . . . . . . . A . 18 GLU N . . . . . . . . . rr_1aqr 1
. 1 . 242 . 1 1 18 GLU O O 6.271 -5.372 3.865 . . . 1.0 . . . . . . . . . . . . A . 18 GLU O . . . . . . . . . rr_1aqr 1
. 1 . 243 . 1 1 18 GLU OE1 O 3.935 -7.095 8.914 . . . 1.0 . . . . . . . . . . . . A . 18 GLU OE1 . . . . . . . . . rr_1aqr 1
. 1 . 244 . 1 1 18 GLU OE2 O 4.304 -4.979 9.079 . . . 1.0 . . . . . . . . . . . . A . 18 GLU OE2 . . . . . . . . . rr_1aqr 1
. 1 . 245 . 1 1 19 GLN C C 6.498 -5.865 0.831 . . . 1.0 . . . . . . . . . . . . A . 19 GLN C . . . . . . . . . rr_1aqr 1
. 1 . 246 . 1 1 19 GLN CA C 6.631 -7.045 1.789 . . . 1.0 . . . . . . . . . . . . A . 19 GLN CA . . . . . . . . . rr_1aqr 1
. 1 . 247 . 1 1 19 GLN CB C 6.569 -8.371 1.031 . . . 1.0 . . . . . . . . . . . . A . 19 GLN CB . . . . . . . . . rr_1aqr 1
. 1 . 248 . 1 1 19 GLN CD C 7.294 -10.763 1.046 . . . 1.0 . . . . . . . . . . . . A . 19 GLN CD . . . . . . . . . rr_1aqr 1
. 1 . 249 . 1 1 19 GLN CG C 7.443 -9.407 1.740 . . . 1.0 . . . . . . . . . . . . A . 19 GLN CG . . . . . . . . . rr_1aqr 1
. 1 . 250 . 1 1 19 GLN H H 4.756 -7.729 2.604 . . . 1.0 . . . . . . . . . . . . A . 19 GLN H . . . . . . . . . rr_1aqr 1
. 1 . 251 . 1 1 19 GLN HA H 7.547 -6.972 2.339 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HA . . . . . . . . . rr_1aqr 1
. 1 . 252 . 1 1 19 GLN HB2 H 5.548 -8.721 1.001 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 253 . 1 1 19 GLN HB3 H 6.931 -8.227 0.024 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 254 . 1 1 19 GLN HE21 H 7.970 -10.103 -0.700 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HE21 . . . . . . . . . rr_1aqr 1
. 1 . 255 . 1 1 19 GLN HE22 H 7.534 -11.743 -0.663 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HE22 . . . . . . . . . rr_1aqr 1
. 1 . 256 . 1 1 19 GLN HG2 H 8.477 -9.094 1.701 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HG2 . . . . . . . . . rr_1aqr 1
. 1 . 257 . 1 1 19 GLN HG3 H 7.132 -9.496 2.770 . . . 1.0 . . . . . . . . . . . . A . 19 GLN HG3 . . . . . . . . . rr_1aqr 1
. 1 . 258 . 1 1 19 GLN N N 5.471 -7.071 2.724 . . . 1.0 . . . . . . . . . . . . A . 19 GLN N . . . . . . . . . rr_1aqr 1
. 1 . 259 . 1 1 19 GLN NE2 N 7.627 -10.880 -0.210 . . . 1.0 . . . . . . . . . . . . A . 19 GLN NE2 . . . . . . . . . rr_1aqr 1
. 1 . 260 . 1 1 19 GLN O O 7.355 -5.613 0.007 . . . 1.0 . . . . . . . . . . . . A . 19 GLN O . . . . . . . . . rr_1aqr 1
. 1 . 261 . 1 1 19 GLN OE1 O 6.869 -11.725 1.654 . . . 1.0 . . . . . . . . . . . . A . 19 GLN OE1 . . . . . . . . . rr_1aqr 1
. 1 . 262 . 1 1 20 CYS C C 5.086 -2.700 0.908 . . . 1.0 . . . . . . . . . . . . A . 20 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 263 . 1 1 20 CYS CA C 5.214 -3.967 0.062 . . . 1.0 . . . . . . . . . . . . A . 20 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 264 . 1 1 20 CYS CB C 3.902 -4.260 -0.657 . . . 1.0 . . . . . . . . . . . . A . 20 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 265 . 1 1 20 CYS H H 4.761 -5.365 1.617 . . . 1.0 . . . . . . . . . . . . A . 20 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 266 . 1 1 20 CYS HA H 6.017 -3.873 -0.652 . . . 1.0 . . . . . . . . . . . . A . 20 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 267 . 1 1 20 CYS HB2 H 3.695 -3.468 -1.351 . . . 1.0 . . . . . . . . . . . . A . 20 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 268 . 1 1 20 CYS HB3 H 3.982 -5.195 -1.191 . . . 1.0 . . . . . . . . . . . . A . 20 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 269 . 1 1 20 CYS N N 5.428 -5.139 0.944 . . . 1.0 . . . . . . . . . . . . A . 20 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 270 . 1 1 20 CYS O O 4.615 -1.679 0.447 . . . 1.0 . . . . . . . . . . . . A . 20 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 271 . 1 1 20 CYS SG S 2.559 -4.367 0.551 . . . 1.0 . . . . . . . . . . . . A . 20 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 272 . 1 1 21 GLN C C 6.473 -0.538 2.664 . . . 1.0 . . . . . . . . . . . . A . 21 GLN C . . . . . . . . . rr_1aqr 1
. 1 . 273 . 1 1 21 GLN CA C 5.391 -1.557 3.022 . . . 1.0 . . . . . . . . . . . . A . 21 GLN CA . . . . . . . . . rr_1aqr 1
. 1 . 274 . 1 1 21 GLN CB C 5.588 -2.078 4.446 . . . 1.0 . . . . . . . . . . . . A . 21 GLN CB . . . . . . . . . rr_1aqr 1
. 1 . 275 . 1 1 21 GLN CD C 3.190 -2.259 5.122 . . . 1.0 . . . . . . . . . . . . A . 21 GLN CD . . . . . . . . . rr_1aqr 1
. 1 . 276 . 1 1 21 GLN CG C 4.459 -3.048 4.796 . . . 1.0 . . . . . . . . . . . . A . 21 GLN CG . . . . . . . . . rr_1aqr 1
. 1 . 277 . 1 1 21 GLN H H 5.870 -3.593 2.501 . . . 1.0 . . . . . . . . . . . . A . 21 GLN H . . . . . . . . . rr_1aqr 1
. 1 . 278 . 1 1 21 GLN HA H 4.418 -1.116 2.921 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HA . . . . . . . . . rr_1aqr 1
. 1 . 279 . 1 1 21 GLN HB2 H 6.538 -2.589 4.515 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 280 . 1 1 21 GLN HB3 H 5.574 -1.249 5.138 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 281 . 1 1 21 GLN HE21 H 1.988 -3.535 4.190 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HE21 . . . . . . . . . rr_1aqr 1
. 1 . 282 . 1 1 21 GLN HE22 H 1.216 -2.206 4.910 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HE22 . . . . . . . . . rr_1aqr 1
. 1 . 283 . 1 1 21 GLN HG2 H 4.272 -3.700 3.954 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HG2 . . . . . . . . . rr_1aqr 1
. 1 . 284 . 1 1 21 GLN HG3 H 4.744 -3.639 5.653 . . . 1.0 . . . . . . . . . . . . A . 21 GLN HG3 . . . . . . . . . rr_1aqr 1
. 1 . 285 . 1 1 21 GLN N N 5.497 -2.759 2.147 . . . 1.0 . . . . . . . . . . . . A . 21 GLN N . . . . . . . . . rr_1aqr 1
. 1 . 286 . 1 1 21 GLN NE2 N 2.036 -2.704 4.706 . . . 1.0 . . . . . . . . . . . . A . 21 GLN NE2 . . . . . . . . . rr_1aqr 1
. 1 . 287 . 1 1 21 GLN O O 6.580 0.512 3.266 . . . 1.0 . . . . . . . . . . . . A . 21 GLN O . . . . . . . . . rr_1aqr 1
. 1 . 288 . 1 1 21 GLN OE1 O 3.248 -1.228 5.763 . . . 1.0 . . . . . . . . . . . . A . 21 GLN OE1 . . . . . . . . . rr_1aqr 1
. 1 . 289 . 1 1 22 LYS C C 8.252 0.354 -0.244 . . . 1.0 . . . . . . . . . . . . A . 22 LYS C . . . . . . . . . rr_1aqr 1
. 1 . 290 . 1 1 22 LYS CA C 8.339 0.107 1.262 . . . 1.0 . . . . . . . . . . . . A . 22 LYS CA . . . . . . . . . rr_1aqr 1
. 1 . 291 . 1 1 22 LYS CB C 9.655 -0.590 1.617 . . . 1.0 . . . . . . . . . . . . A . 22 LYS CB . . . . . . . . . rr_1aqr 1
. 1 . 292 . 1 1 22 LYS CD C 11.162 -1.181 3.521 . . . 1.0 . . . . . . . . . . . . A . 22 LYS CD . . . . . . . . . rr_1aqr 1
. 1 . 293 . 1 1 22 LYS CE C 11.164 -1.808 4.918 . . . 1.0 . . . . . . . . . . . . A . 22 LYS CE . . . . . . . . . rr_1aqr 1
. 1 . 294 . 1 1 22 LYS CG C 9.730 -0.809 3.129 . . . 1.0 . . . . . . . . . . . . A . 22 LYS CG . . . . . . . . . rr_1aqr 1
. 1 . 295 . 1 1 22 LYS H H 7.151 -1.686 1.209 . . . 1.0 . . . . . . . . . . . . A . 22 LYS H . . . . . . . . . rr_1aqr 1
. 1 . 296 . 1 1 22 LYS HA H 8.252 1.034 1.799 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HA . . . . . . . . . rr_1aqr 1
. 1 . 297 . 1 1 22 LYS HB2 H 9.703 -1.544 1.112 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 298 . 1 1 22 LYS HB3 H 10.484 0.026 1.303 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 299 . 1 1 22 LYS HD2 H 11.558 -1.890 2.807 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HD2 . . . . . . . . . rr_1aqr 1
. 1 . 300 . 1 1 22 LYS HD3 H 11.777 -0.294 3.526 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HD3 . . . . . . . . . rr_1aqr 1
. 1 . 301 . 1 1 22 LYS HE2 H 10.525 -1.242 5.582 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HE2 . . . . . . . . . rr_1aqr 1
. 1 . 302 . 1 1 22 LYS HE3 H 10.841 -2.836 4.869 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HE3 . . . . . . . . . rr_1aqr 1
. 1 . 303 . 1 1 22 LYS HG2 H 9.441 0.099 3.639 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HG2 . . . . . . . . . rr_1aqr 1
. 1 . 304 . 1 1 22 LYS HG3 H 9.063 -1.609 3.411 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HG3 . . . . . . . . . rr_1aqr 1
. 1 . 305 . 1 1 22 LYS HZ1 H 13.021 -0.871 5.002 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HZ1 . . . . . . . . . rr_1aqr 1
. 1 . 306 . 1 1 22 LYS HZ2 H 12.612 -1.728 6.411 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HZ2 . . . . . . . . . rr_1aqr 1
. 1 . 307 . 1 1 22 LYS HZ3 H 13.099 -2.568 5.020 . . . 1.0 . . . . . . . . . . . . A . 22 LYS HZ3 . . . . . . . . . rr_1aqr 1
. 1 . 308 . 1 1 22 LYS N N 7.267 -0.839 1.681 . . . 1.0 . . . . . . . . . . . . A . 22 LYS N . . . . . . . . . rr_1aqr 1
. 1 . 309 . 1 1 22 LYS NZ N 12.581 -1.738 5.372 . . . 1.0 . . . . . . . . . . . . A . 22 LYS NZ . . . . . . . . . rr_1aqr 1
. 1 . 310 . 1 1 22 LYS O O 9.093 1.007 -0.830 . . . 1.0 . . . . . . . . . . . . A . 22 LYS O . . . . . . . . . rr_1aqr 1
. 1 . 311 . 1 1 23 SER C C 5.633 -0.229 -2.760 . . . 1.0 . . . . . . . . . . . . A . 23 SER C . . . . . . . . . rr_1aqr 1
. 1 . 312 . 1 1 23 SER CA C 7.083 0.029 -2.340 . . . 1.0 . . . . . . . . . . . . A . 23 SER CA . . . . . . . . . rr_1aqr 1
. 1 . 313 . 1 1 23 SER CB C 8.014 -1.001 -2.976 . . . 1.0 . . . . . . . . . . . . A . 23 SER CB . . . . . . . . . rr_1aqr 1
. 1 . 314 . 1 1 23 SER H H 6.574 -0.687 -0.376 . . . 1.0 . . . . . . . . . . . . A . 23 SER H . . . . . . . . . rr_1aqr 1
. 1 . 315 . 1 1 23 SER HA H 7.387 1.022 -2.622 . . . 1.0 . . . . . . . . . . . . A . 23 SER HA . . . . . . . . . rr_1aqr 1
. 1 . 316 . 1 1 23 SER HB2 H 7.705 -1.993 -2.692 . . . 1.0 . . . . . . . . . . . . A . 23 SER HB2 . . . . . . . . . rr_1aqr 1
. 1 . 317 . 1 1 23 SER HB3 H 7.969 -0.908 -4.054 . . . 1.0 . . . . . . . . . . . . A . 23 SER HB3 . . . . . . . . . rr_1aqr 1
. 1 . 318 . 1 1 23 SER HG H 9.882 -0.554 -3.284 . . . 1.0 . . . . . . . . . . . . A . 23 SER HG . . . . . . . . . rr_1aqr 1
. 1 . 319 . 1 1 23 SER N N 7.237 -0.167 -0.872 . . . 1.0 . . . . . . . . . . . . A . 23 SER N . . . . . . . . . rr_1aqr 1
. 1 . 320 . 1 1 23 SER O O 5.374 -0.839 -3.778 . . . 1.0 . . . . . . . . . . . . A . 23 SER O . . . . . . . . . rr_1aqr 1
. 1 . 321 . 1 1 23 SER OG O 9.342 -0.777 -2.523 . . . 1.0 . . . . . . . . . . . . A . 23 SER OG . . . . . . . . . rr_1aqr 1
. 1 . 322 . 1 1 24 CYS C C 2.869 1.000 -3.398 . . . 1.0 . . . . . . . . . . . . A . 24 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 323 . 1 1 24 CYS CA C 3.267 -0.026 -2.332 . . . 1.0 . . . . . . . . . . . . A . 24 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 324 . 1 1 24 CYS CB C 2.546 0.178 -0.993 . . . 1.0 . . . . . . . . . . . . A . 24 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 325 . 1 1 24 CYS H H 4.896 0.687 -1.154 . . . 1.0 . . . . . . . . . . . . A . 24 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 326 . 1 1 24 CYS HA H 3.124 -1.032 -2.692 . . . 1.0 . . . . . . . . . . . . A . 24 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 327 . 1 1 24 CYS HB2 H 1.807 -0.552 -0.859 . . . 1.0 . . . . . . . . . . . . A . 24 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 328 . 1 1 24 CYS HB3 H 3.278 0.060 -0.217 . . . 1.0 . . . . . . . . . . . . A . 24 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 329 . 1 1 24 CYS N N 4.682 0.214 -1.980 . . . 1.0 . . . . . . . . . . . . A . 24 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 330 . 1 1 24 CYS O O 3.096 2.178 -3.242 . . . 1.0 . . . . . . . . . . . . A . 24 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 331 . 1 1 24 CYS SG S 1.799 1.817 -0.834 . . . 1.0 . . . . . . . . . . . . A . 24 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 332 . 1 1 25 SER C C 0.591 2.153 -5.355 . . . 1.0 . . . . . . . . . . . . A . 25 SER C . . . . . . . . . rr_1aqr 1
. 1 . 333 . 1 1 25 SER CA C 1.966 1.520 -5.581 . . . 1.0 . . . . . . . . . . . . A . 25 SER CA . . . . . . . . . rr_1aqr 1
. 1 . 334 . 1 1 25 SER CB C 1.958 0.676 -6.855 . . . 1.0 . . . . . . . . . . . . A . 25 SER CB . . . . . . . . . rr_1aqr 1
. 1 . 335 . 1 1 25 SER H H 2.178 -0.398 -4.609 . . . 1.0 . . . . . . . . . . . . A . 25 SER H . . . . . . . . . rr_1aqr 1
. 1 . 336 . 1 1 25 SER HA H 2.721 2.289 -5.660 . . . 1.0 . . . . . . . . . . . . A . 25 SER HA . . . . . . . . . rr_1aqr 1
. 1 . 337 . 1 1 25 SER HB2 H 1.522 -0.287 -6.648 . . . 1.0 . . . . . . . . . . . . A . 25 SER HB2 . . . . . . . . . rr_1aqr 1
. 1 . 338 . 1 1 25 SER HB3 H 1.372 1.179 -7.613 . . . 1.0 . . . . . . . . . . . . A . 25 SER HB3 . . . . . . . . . rr_1aqr 1
. 1 . 339 . 1 1 25 SER HG H 3.495 -0.440 -7.272 . . . 1.0 . . . . . . . . . . . . A . 25 SER HG . . . . . . . . . rr_1aqr 1
. 1 . 340 . 1 1 25 SER N N 2.324 0.561 -4.491 . . . 1.0 . . . . . . . . . . . . A . 25 SER N . . . . . . . . . rr_1aqr 1
. 1 . 341 . 1 1 25 SER O O -0.296 2.035 -6.178 . . . 1.0 . . . . . . . . . . . . A . 25 SER O . . . . . . . . . rr_1aqr 1
. 1 . 342 . 1 1 25 SER OG O 3.293 0.498 -7.308 . . . 1.0 . . . . . . . . . . . . A . 25 SER OG . . . . . . . . . rr_1aqr 1
. 1 . 343 . 1 1 26 CYS C C -0.742 4.985 -3.824 . . . 1.0 . . . . . . . . . . . . A . 26 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 344 . 1 1 26 CYS CA C -0.909 3.473 -3.999 . . . 1.0 . . . . . . . . . . . . A . 26 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 345 . 1 1 26 CYS CB C -1.389 2.839 -2.705 . . . 1.0 . . . . . . . . . . . . A . 26 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 346 . 1 1 26 CYS H H 1.126 2.916 -3.605 . . . 1.0 . . . . . . . . . . . . A . 26 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 347 . 1 1 26 CYS HA H -1.602 3.256 -4.796 . . . 1.0 . . . . . . . . . . . . A . 26 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 348 . 1 1 26 CYS HB2 H -0.716 3.103 -1.902 . . . 1.0 . . . . . . . . . . . . A . 26 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 349 . 1 1 26 CYS HB3 H -2.374 3.195 -2.479 . . . 1.0 . . . . . . . . . . . . A . 26 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 350 . 1 1 26 CYS N N 0.405 2.830 -4.258 . . . 1.0 . . . . . . . . . . . . A . 26 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 351 . 1 1 26 CYS O O 0.285 5.450 -3.369 . . . 1.0 . . . . . . . . . . . . A . 26 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 352 . 1 1 26 CYS SG S -1.421 1.044 -2.901 . . . 1.0 . . . . . . . . . . . . A . 26 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 353 . 1 1 27 PRO C C -2.116 7.582 -2.640 . . . 1.0 . . . . . . . . . . . . A . 27 PRO C . . . . . . . . . rr_1aqr 1
. 1 . 354 . 1 1 27 PRO CA C -1.756 7.175 -4.070 . . . 1.0 . . . . . . . . . . . . A . 27 PRO CA . . . . . . . . . rr_1aqr 1
. 1 . 355 . 1 1 27 PRO CB C -2.839 7.619 -5.047 . . . 1.0 . . . . . . . . . . . . A . 27 PRO CB . . . . . . . . . rr_1aqr 1
. 1 . 356 . 1 1 27 PRO CD C -3.032 5.207 -4.744 . . . 1.0 . . . . . . . . . . . . A . 27 PRO CD . . . . . . . . . rr_1aqr 1
. 1 . 357 . 1 1 27 PRO CG C -3.775 6.454 -5.167 . . . 1.0 . . . . . . . . . . . . A . 27 PRO CG . . . . . . . . . rr_1aqr 1
. 1 . 358 . 1 1 27 PRO HA H -0.800 7.580 -4.359 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HA . . . . . . . . . rr_1aqr 1
. 1 . 359 . 1 1 27 PRO HB2 H -3.360 8.483 -4.658 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HB2 . . . . . . . . . rr_1aqr 1
. 1 . 360 . 1 1 27 PRO HB3 H -2.405 7.844 -6.009 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HB3 . . . . . . . . . rr_1aqr 1
. 1 . 361 . 1 1 27 PRO HD2 H -3.595 4.673 -3.990 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HD2 . . . . . . . . . rr_1aqr 1
. 1 . 362 . 1 1 27 PRO HD3 H -2.841 4.573 -5.595 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HD3 . . . . . . . . . rr_1aqr 1
. 1 . 363 . 1 1 27 PRO HG2 H -4.632 6.607 -4.526 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HG2 . . . . . . . . . rr_1aqr 1
. 1 . 364 . 1 1 27 PRO HG3 H -4.100 6.350 -6.192 . . . 1.0 . . . . . . . . . . . . A . 27 PRO HG3 . . . . . . . . . rr_1aqr 1
. 1 . 365 . 1 1 27 PRO N N -1.770 5.702 -4.189 . . . 1.0 . . . . . . . . . . . . A . 27 PRO N . . . . . . . . . rr_1aqr 1
. 1 . 366 . 1 1 27 PRO O O -2.210 6.752 -1.758 . . . 1.0 . . . . . . . . . . . . A . 27 PRO O . . . . . . . . . rr_1aqr 1
. 1 . 367 . 1 1 28 THR C C -4.199 9.258 -0.845 . . . 1.0 . . . . . . . . . . . . A . 28 THR C . . . . . . . . . rr_1aqr 1
. 1 . 368 . 1 1 28 THR CA C -2.687 9.278 -1.018 . . . 1.0 . . . . . . . . . . . . A . 28 THR CA . . . . . . . . . rr_1aqr 1
. 1 . 369 . 1 1 28 THR CB C -2.129 10.694 -0.865 . . . 1.0 . . . . . . . . . . . . A . 28 THR CB . . . . . . . . . rr_1aqr 1
. 1 . 370 . 1 1 28 THR CG2 C -2.689 11.588 -1.973 . . . 1.0 . . . . . . . . . . . . A . 28 THR CG2 . . . . . . . . . rr_1aqr 1
. 1 . 371 . 1 1 28 THR H H -2.252 9.505 -3.120 . . . 1.0 . . . . . . . . . . . . A . 28 THR H . . . . . . . . . rr_1aqr 1
. 1 . 372 . 1 1 28 THR HA H -2.238 8.614 -0.297 . . . 1.0 . . . . . . . . . . . . A . 28 THR HA . . . . . . . . . rr_1aqr 1
. 1 . 373 . 1 1 28 THR HB H -1.053 10.668 -0.939 . . . 1.0 . . . . . . . . . . . . A . 28 THR HB . . . . . . . . . rr_1aqr 1
. 1 . 374 . 1 1 28 THR HG1 H -1.735 11.637 0.791 . . . 1.0 . . . . . . . . . . . . A . 28 THR HG1 . . . . . . . . . rr_1aqr 1
. 1 . 375 . 1 1 28 THR HG21 H -3.358 11.014 -2.596 . . . 1.0 . . . . . . . . . . . . A . 28 THR HG21 . . . . . . . . . rr_1aqr 1
. 1 . 376 . 1 1 28 THR HG22 H -3.227 12.414 -1.532 . . . 1.0 . . . . . . . . . . . . A . 28 THR HG22 . . . . . . . . . rr_1aqr 1
. 1 . 377 . 1 1 28 THR HG23 H -1.876 11.968 -2.574 . . . 1.0 . . . . . . . . . . . . A . 28 THR HG23 . . . . . . . . . rr_1aqr 1
. 1 . 378 . 1 1 28 THR N N -2.326 8.846 -2.399 . . . 1.0 . . . . . . . . . . . . A . 28 THR N . . . . . . . . . rr_1aqr 1
. 1 . 379 . 1 1 28 THR O O -4.795 10.148 -0.273 . . . 1.0 . . . . . . . . . . . . A . 28 THR O . . . . . . . . . rr_1aqr 1
. 1 . 380 . 1 1 28 THR OG1 O -2.505 11.215 0.402 . . . 1.0 . . . . . . . . . . . . A . 28 THR OG1 . . . . . . . . . rr_1aqr 1
. 1 . 381 . 1 1 29 GLY C C -6.541 6.600 -0.835 . . . 1.0 . . . . . . . . . . . . A . 29 GLY C . . . . . . . . . rr_1aqr 1
. 1 . 382 . 1 1 29 GLY CA C -6.273 8.060 -1.185 . . . 1.0 . . . . . . . . . . . . A . 29 GLY CA . . . . . . . . . rr_1aqr 1
. 1 . 383 . 1 1 29 GLY H H -4.279 7.513 -1.750 . . . 1.0 . . . . . . . . . . . . A . 29 GLY H . . . . . . . . . rr_1aqr 1
. 1 . 384 . 1 1 29 GLY HA2 H -6.641 8.704 -0.398 . . . 1.0 . . . . . . . . . . . . A . 29 GLY HA2 . . . . . . . . . rr_1aqr 1
. 1 . 385 . 1 1 29 GLY HA3 H -6.757 8.302 -2.118 . . . 1.0 . . . . . . . . . . . . A . 29 GLY HA3 . . . . . . . . . rr_1aqr 1
. 1 . 386 . 1 1 29 GLY N N -4.805 8.218 -1.319 . . . 1.0 . . . . . . . . . . . . A . 29 GLY N . . . . . . . . . rr_1aqr 1
. 1 . 387 . 1 1 29 GLY O O -7.641 6.102 -0.975 . . . 1.0 . . . . . . . . . . . . A . 29 GLY O . . . . . . . . . rr_1aqr 1
. 1 . 388 . 1 1 30 CYS C C -6.158 4.321 1.409 . . . 1.0 . . . . . . . . . . . . A . 30 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 389 . 1 1 30 CYS CA C -5.690 4.469 -0.036 . . . 1.0 . . . . . . . . . . . . A . 30 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 390 . 1 1 30 CYS CB C -4.304 3.871 -0.219 . . . 1.0 . . . . . . . . . . . . A . 30 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 391 . 1 1 30 CYS H H -4.638 6.340 -0.293 . . . 1.0 . . . . . . . . . . . . A . 30 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 392 . 1 1 30 CYS HA H -6.387 3.995 -0.709 . . . 1.0 . . . . . . . . . . . . A . 30 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 393 . 1 1 30 CYS HB2 H -3.831 4.342 -1.061 . . . 1.0 . . . . . . . . . . . . A . 30 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 394 . 1 1 30 CYS HB3 H -3.715 4.044 0.669 . . . 1.0 . . . . . . . . . . . . A . 30 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 395 . 1 1 30 CYS N N -5.524 5.909 -0.389 . . . 1.0 . . . . . . . . . . . . A . 30 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 396 . 1 1 30 CYS O O -5.532 3.662 2.216 . . . 1.0 . . . . . . . . . . . . A . 30 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 397 . 1 1 30 CYS SG S -4.444 2.092 -0.517 . . . 1.0 . . . . . . . . . . . . A . 30 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 398 . 1 1 31 ASN C C -8.903 3.782 3.195 . . . 1.0 . . . . . . . . . . . . A . 31 ASN C . . . . . . . . . rr_1aqr 1
. 1 . 399 . 1 1 31 ASN CA C -7.785 4.828 3.126 . . . 1.0 . . . . . . . . . . . . A . 31 ASN CA . . . . . . . . . rr_1aqr 1
. 1 . 400 . 1 1 31 ASN CB C -8.330 6.220 3.446 . . . 1.0 . . . . . . . . . . . . A . 31 ASN CB . . . . . . . . . rr_1aqr 1
. 1 . 401 . 1 1 31 ASN CG C -7.721 6.717 4.758 . . . 1.0 . . . . . . . . . . . . A . 31 ASN CG . . . . . . . . . rr_1aqr 1
. 1 . 402 . 1 1 31 ASN H H -7.738 5.448 1.060 . . . 1.0 . . . . . . . . . . . . A . 31 ASN H . . . . . . . . . rr_1aqr 1
. 1 . 403 . 1 1 31 ASN HA H -6.992 4.576 3.812 . . . 1.0 . . . . . . . . . . . . A . 31 ASN HA . . . . . . . . . rr_1aqr 1
. 1 . 404 . 1 1 31 ASN HB2 H -8.071 6.899 2.647 . . . 1.0 . . . . . . . . . . . . A . 31 ASN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 405 . 1 1 31 ASN HB3 H -9.404 6.172 3.546 . . . 1.0 . . . . . . . . . . . . A . 31 ASN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 406 . 1 1 31 ASN HD21 H -6.957 8.360 3.947 . . . 1.0 . . . . . . . . . . . . A . 31 ASN HD21 . . . . . . . . . rr_1aqr 1
. 1 . 407 . 1 1 31 ASN HD22 H -6.666 8.169 5.608 . . . 1.0 . . . . . . . . . . . . A . 31 ASN HD22 . . . . . . . . . rr_1aqr 1
. 1 . 408 . 1 1 31 ASN N N -7.258 4.927 1.735 . . . 1.0 . . . . . . . . . . . . A . 31 ASN N . . . . . . . . . rr_1aqr 1
. 1 . 409 . 1 1 31 ASN ND2 N -7.060 7.842 4.772 . . . 1.0 . . . . . . . . . . . . A . 31 ASN ND2 . . . . . . . . . rr_1aqr 1
. 1 . 410 . 1 1 31 ASN O O -9.396 3.456 4.257 . . . 1.0 . . . . . . . . . . . . A . 31 ASN O . . . . . . . . . rr_1aqr 1
. 1 . 411 . 1 1 31 ASN OD1 O -7.847 6.074 5.782 . . . 1.0 . . . . . . . . . . . . A . 31 ASN OD1 . . . . . . . . . rr_1aqr 1
. 1 . 412 . 1 1 32 SER C C -9.797 0.834 1.861 . . . 1.0 . . . . . . . . . . . . A . 32 SER C . . . . . . . . . rr_1aqr 1
. 1 . 413 . 1 1 32 SER CA C -10.390 2.230 2.071 . . . 1.0 . . . . . . . . . . . . A . 32 SER CA . . . . . . . . . rr_1aqr 1
. 1 . 414 . 1 1 32 SER CB C -11.292 2.609 0.898 . . . 1.0 . . . . . . . . . . . . A . 32 SER CB . . . . . . . . . rr_1aqr 1
. 1 . 415 . 1 1 32 SER H H -8.893 3.532 1.226 . . . 1.0 . . . . . . . . . . . . A . 32 SER H . . . . . . . . . rr_1aqr 1
. 1 . 416 . 1 1 32 SER HA H -10.947 2.270 2.994 . . . 1.0 . . . . . . . . . . . . A . 32 SER HA . . . . . . . . . rr_1aqr 1
. 1 . 417 . 1 1 32 SER HB2 H -10.712 2.647 -0.008 . . . 1.0 . . . . . . . . . . . . A . 32 SER HB2 . . . . . . . . . rr_1aqr 1
. 1 . 418 . 1 1 32 SER HB3 H -12.074 1.868 0.792 . . . 1.0 . . . . . . . . . . . . A . 32 SER HB3 . . . . . . . . . rr_1aqr 1
. 1 . 419 . 1 1 32 SER HG H -12.819 3.786 1.162 . . . 1.0 . . . . . . . . . . . . A . 32 SER HG . . . . . . . . . rr_1aqr 1
. 1 . 420 . 1 1 32 SER N N -9.305 3.255 2.071 . . . 1.0 . . . . . . . . . . . . A . 32 SER N . . . . . . . . . rr_1aqr 1
. 1 . 421 . 1 1 32 SER O O -8.698 0.686 1.364 . . . 1.0 . . . . . . . . . . . . A . 32 SER O . . . . . . . . . rr_1aqr 1
. 1 . 422 . 1 1 32 SER OG O -11.865 3.888 1.140 . . . 1.0 . . . . . . . . . . . . A . 32 SER OG . . . . . . . . . rr_1aqr 1
. 1 . 423 . 1 1 33 ASP C C -10.473 -2.160 0.731 . . . 1.0 . . . . . . . . . . . . A . 33 ASP C . . . . . . . . . rr_1aqr 1
. 1 . 424 . 1 1 33 ASP CA C -9.986 -1.574 2.057 . . . 1.0 . . . . . . . . . . . . A . 33 ASP CA . . . . . . . . . rr_1aqr 1
. 1 . 425 . 1 1 33 ASP CB C -10.543 -2.371 3.237 . . . 1.0 . . . . . . . . . . . . A . 33 ASP CB . . . . . . . . . rr_1aqr 1
. 1 . 426 . 1 1 33 ASP CG C -9.774 -2.007 4.509 . . . 1.0 . . . . . . . . . . . . A . 33 ASP CG . . . . . . . . . rr_1aqr 1
. 1 . 427 . 1 1 33 ASP H H -11.398 -0.050 2.636 . . . 1.0 . . . . . . . . . . . . A . 33 ASP H . . . . . . . . . rr_1aqr 1
. 1 . 428 . 1 1 33 ASP HA H -8.909 -1.570 2.088 . . . 1.0 . . . . . . . . . . . . A . 33 ASP HA . . . . . . . . . rr_1aqr 1
. 1 . 429 . 1 1 33 ASP HB2 H -11.589 -2.135 3.368 . . . 1.0 . . . . . . . . . . . . A . 33 ASP HB2 . . . . . . . . . rr_1aqr 1
. 1 . 430 . 1 1 33 ASP HB3 H -10.433 -3.427 3.042 . . . 1.0 . . . . . . . . . . . . A . 33 ASP HB3 . . . . . . . . . rr_1aqr 1
. 1 . 431 . 1 1 33 ASP N N -10.514 -0.190 2.236 . . . 1.0 . . . . . . . . . . . . A . 33 ASP N . . . . . . . . . rr_1aqr 1
. 1 . 432 . 1 1 33 ASP O O -10.247 -3.315 0.431 . . . 1.0 . . . . . . . . . . . . A . 33 ASP O . . . . . . . . . rr_1aqr 1
. 1 . 433 . 1 1 33 ASP OD1 O -8.948 -1.112 4.442 . . . 1.0 . . . . . . . . . . . . A . 33 ASP OD1 . . . . . . . . . rr_1aqr 1
. 1 . 434 . 1 1 33 ASP OD2 O -10.026 -2.629 5.527 . . . 1.0 . . . . . . . . . . . . A . 33 ASP OD2 . . . . . . . . . rr_1aqr 1
. 1 . 435 . 1 1 34 ASP C C -11.288 -0.865 -2.473 . . . 1.0 . . . . . . . . . . . . A . 34 ASP C . . . . . . . . . rr_1aqr 1
. 1 . 436 . 1 1 34 ASP CA C -11.615 -1.875 -1.384 . . . 1.0 . . . . . . . . . . . . A . 34 ASP CA . . . . . . . . . rr_1aqr 1
. 1 . 437 . 1 1 34 ASP CB C -13.124 -2.057 -1.227 . . . 1.0 . . . . . . . . . . . . A . 34 ASP CB . . . . . . . . . rr_1aqr 1
. 1 . 438 . 1 1 34 ASP CG C -13.482 -3.531 -1.426 . . . 1.0 . . . . . . . . . . . . A . 34 ASP CG . . . . . . . . . rr_1aqr 1
. 1 . 439 . 1 1 34 ASP H H -11.286 -0.438 0.191 . . . 1.0 . . . . . . . . . . . . A . 34 ASP H . . . . . . . . . rr_1aqr 1
. 1 . 440 . 1 1 34 ASP HA H -11.142 -2.813 -1.611 . . . 1.0 . . . . . . . . . . . . A . 34 ASP HA . . . . . . . . . rr_1aqr 1
. 1 . 441 . 1 1 34 ASP HB2 H -13.424 -1.742 -0.238 . . . 1.0 . . . . . . . . . . . . A . 34 ASP HB2 . . . . . . . . . rr_1aqr 1
. 1 . 442 . 1 1 34 ASP HB3 H -13.638 -1.461 -1.967 . . . 1.0 . . . . . . . . . . . . A . 34 ASP HB3 . . . . . . . . . rr_1aqr 1
. 1 . 443 . 1 1 34 ASP N N -11.127 -1.368 -0.068 . . . 1.0 . . . . . . . . . . . . A . 34 ASP N . . . . . . . . . rr_1aqr 1
. 1 . 444 . 1 1 34 ASP O O -12.051 -0.626 -3.388 . . . 1.0 . . . . . . . . . . . . A . 34 ASP O . . . . . . . . . rr_1aqr 1
. 1 . 445 . 1 1 34 ASP OD1 O -12.689 -4.237 -2.025 . . . 1.0 . . . . . . . . . . . . A . 34 ASP OD1 . . . . . . . . . rr_1aqr 1
. 1 . 446 . 1 1 34 ASP OD2 O -14.544 -3.928 -0.975 . . . 1.0 . . . . . . . . . . . . A . 34 ASP OD2 . . . . . . . . . rr_1aqr 1
. 1 . 447 . 1 1 35 LYS C C -8.153 0.769 -3.255 . . . 1.0 . . . . . . . . . . . . A . 35 LYS C . . . . . . . . . rr_1aqr 1
. 1 . 448 . 1 1 35 LYS CA C -9.661 0.685 -3.378 . . . 1.0 . . . . . . . . . . . . A . 35 LYS CA . . . . . . . . . rr_1aqr 1
. 1 . 449 . 1 1 35 LYS CB C -10.328 2.011 -3.009 . . . 1.0 . . . . . . . . . . . . A . 35 LYS CB . . . . . . . . . rr_1aqr 1
. 1 . 450 . 1 1 35 LYS CD C -11.535 4.004 -3.912 . . . 1.0 . . . . . . . . . . . . A . 35 LYS CD . . . . . . . . . rr_1aqr 1
. 1 . 451 . 1 1 35 LYS CE C -12.244 4.588 -5.137 . . . 1.0 . . . . . . . . . . . . A . 35 LYS CE . . . . . . . . . rr_1aqr 1
. 1 . 452 . 1 1 35 LYS CG C -10.997 2.611 -4.247 . . . 1.0 . . . . . . . . . . . . A . 35 LYS CG . . . . . . . . . rr_1aqr 1
. 1 . 453 . 1 1 35 LYS H H -9.547 -0.548 -1.627 . . . 1.0 . . . . . . . . . . . . A . 35 LYS H . . . . . . . . . rr_1aqr 1
. 1 . 454 . 1 1 35 LYS HA H -9.938 0.372 -4.366 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HA . . . . . . . . . rr_1aqr 1
. 1 . 455 . 1 1 35 LYS HB2 H -11.072 1.839 -2.245 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 456 . 1 1 35 LYS HB3 H -9.583 2.698 -2.637 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 457 . 1 1 35 LYS HD2 H -12.234 3.932 -3.091 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HD2 . . . . . . . . . rr_1aqr 1
. 1 . 458 . 1 1 35 LYS HD3 H -10.716 4.649 -3.632 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HD3 . . . . . . . . . rr_1aqr 1
. 1 . 459 . 1 1 35 LYS HE2 H -11.686 5.428 -5.528 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HE2 . . . . . . . . . rr_1aqr 1
. 1 . 460 . 1 1 35 LYS HE3 H -12.370 3.831 -5.895 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HE3 . . . . . . . . . rr_1aqr 1
. 1 . 461 . 1 1 35 LYS HG2 H -10.274 2.686 -5.046 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HG2 . . . . . . . . . rr_1aqr 1
. 1 . 462 . 1 1 35 LYS HG3 H -11.814 1.977 -4.558 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HG3 . . . . . . . . . rr_1aqr 1
. 1 . 463 . 1 1 35 LYS HZ1 H -13.451 5.556 -3.744 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HZ1 . . . . . . . . . rr_1aqr 1
. 1 . 464 . 1 1 35 LYS HZ2 H -14.022 5.651 -5.341 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HZ2 . . . . . . . . . rr_1aqr 1
. 1 . 465 . 1 1 35 LYS HZ3 H -14.179 4.204 -4.471 . . . 1.0 . . . . . . . . . . . . A . 35 LYS HZ3 . . . . . . . . . rr_1aqr 1
. 1 . 466 . 1 1 35 LYS N N -10.132 -0.301 -2.373 . . . 1.0 . . . . . . . . . . . . A . 35 LYS N . . . . . . . . . rr_1aqr 1
. 1 . 467 . 1 1 35 LYS NZ N -13.574 5.033 -4.636 . . . 1.0 . . . . . . . . . . . . A . 35 LYS NZ . . . . . . . . . rr_1aqr 1
. 1 . 468 . 1 1 35 LYS O O -7.542 1.810 -3.389 . . . 1.0 . . . . . . . . . . . . A . 35 LYS O . . . . . . . . . rr_1aqr 1
. 1 . 469 . 1 1 36 CYS C C -5.424 -1.150 -3.941 . . . 1.0 . . . . . . . . . . . . A . 36 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 470 . 1 1 36 CYS CA C -6.099 -0.420 -2.775 . . . 1.0 . . . . . . . . . . . . A . 36 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 471 . 1 1 36 CYS CB C -5.954 -1.215 -1.481 . . . 1.0 . . . . . . . . . . . . A . 36 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 472 . 1 1 36 CYS H H -8.121 -1.153 -2.843 . . . 1.0 . . . . . . . . . . . . A . 36 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 473 . 1 1 36 CYS HA H -5.683 0.566 -2.649 . . . 1.0 . . . . . . . . . . . . A . 36 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 474 . 1 1 36 CYS HB2 H -6.470 -0.698 -0.689 . . . 1.0 . . . . . . . . . . . . A . 36 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 475 . 1 1 36 CYS HB3 H -6.394 -2.193 -1.611 . . . 1.0 . . . . . . . . . . . . A . 36 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 476 . 1 1 36 CYS N N -7.571 -0.348 -2.964 . . . 1.0 . . . . . . . . . . . . A . 36 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 477 . 1 1 36 CYS O O -5.378 -2.363 -3.969 . . . 1.0 . . . . . . . . . . . . A . 36 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 478 . 1 1 36 CYS SG S -4.207 -1.395 -1.051 . . . 1.0 . . . . . . . . . . . . A . 36 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 479 . 1 1 37 PRO C C -2.751 -1.257 -5.660 . . . 1.0 . . . . . . . . . . . . A . 37 PRO C . . . . . . . . . rr_1aqr 1
. 1 . 480 . 1 1 37 PRO CA C -4.205 -0.944 -6.033 . . . 1.0 . . . . . . . . . . . . A . 37 PRO CA . . . . . . . . . rr_1aqr 1
. 1 . 481 . 1 1 37 PRO CB C -4.266 0.181 -7.060 . . . 1.0 . . . . . . . . . . . . A . 37 PRO CB . . . . . . . . . rr_1aqr 1
. 1 . 482 . 1 1 37 PRO CD C -4.940 1.088 -4.897 . . . 1.0 . . . . . . . . . . . . A . 37 PRO CD . . . . . . . . . rr_1aqr 1
. 1 . 483 . 1 1 37 PRO CG C -4.402 1.446 -6.265 . . . 1.0 . . . . . . . . . . . . A . 37 PRO CG . . . . . . . . . rr_1aqr 1
. 1 . 484 . 1 1 37 PRO HA H -4.711 -1.820 -6.403 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HA . . . . . . . . . rr_1aqr 1
. 1 . 485 . 1 1 37 PRO HB2 H -3.357 0.200 -7.647 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HB2 . . . . . . . . . rr_1aqr 1
. 1 . 486 . 1 1 37 PRO HB3 H -5.124 0.056 -7.702 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HB3 . . . . . . . . . rr_1aqr 1
. 1 . 487 . 1 1 37 PRO HD2 H -4.306 1.501 -4.124 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HD2 . . . . . . . . . rr_1aqr 1
. 1 . 488 . 1 1 37 PRO HD3 H -5.953 1.440 -4.786 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HD3 . . . . . . . . . rr_1aqr 1
. 1 . 489 . 1 1 37 PRO HG2 H -3.435 1.920 -6.167 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HG2 . . . . . . . . . rr_1aqr 1
. 1 . 490 . 1 1 37 PRO HG3 H -5.089 2.116 -6.758 . . . 1.0 . . . . . . . . . . . . A . 37 PRO HG3 . . . . . . . . . rr_1aqr 1
. 1 . 491 . 1 1 37 PRO N N -4.908 -0.376 -4.861 . . . 1.0 . . . . . . . . . . . . A . 37 PRO N . . . . . . . . . rr_1aqr 1
. 1 . 492 . 1 1 37 PRO O O -1.824 -0.863 -6.340 . . . 1.0 . . . . . . . . . . . . A . 37 PRO O . . . . . . . . . rr_1aqr 1
. 1 . 493 . 1 1 38 CYS C C -0.633 -3.487 -4.890 . . . 1.0 . . . . . . . . . . . . A . 38 CYS C . . . . . . . . . rr_1aqr 1
. 1 . 494 . 1 1 38 CYS CA C -1.170 -2.280 -4.126 . . . 1.0 . . . . . . . . . . . . A . 38 CYS CA . . . . . . . . . rr_1aqr 1
. 1 . 495 . 1 1 38 CYS CB C -1.340 -2.622 -2.651 . . . 1.0 . . . . . . . . . . . . A . 38 CYS CB . . . . . . . . . rr_1aqr 1
. 1 . 496 . 1 1 38 CYS H H -3.312 -2.244 -4.034 . . . 1.0 . . . . . . . . . . . . A . 38 CYS H . . . . . . . . . rr_1aqr 1
. 1 . 497 . 1 1 38 CYS HA H -0.511 -1.436 -4.236 . . . 1.0 . . . . . . . . . . . . A . 38 CYS HA . . . . . . . . . rr_1aqr 1
. 1 . 498 . 1 1 38 CYS HB2 H -2.179 -2.081 -2.261 . . . 1.0 . . . . . . . . . . . . A . 38 CYS HB2 . . . . . . . . . rr_1aqr 1
. 1 . 499 . 1 1 38 CYS HB3 H -1.520 -3.680 -2.548 . . . 1.0 . . . . . . . . . . . . A . 38 CYS HB3 . . . . . . . . . rr_1aqr 1
. 1 . 500 . 1 1 38 CYS N N -2.550 -1.949 -4.572 . . . 1.0 . . . . . . . . . . . . A . 38 CYS N . . . . . . . . . rr_1aqr 1
. 1 . 501 . 1 1 38 CYS O O -1.145 -3.867 -5.924 . . . 1.0 . . . . . . . . . . . . A . 38 CYS O . . . . . . . . . rr_1aqr 1
. 1 . 502 . 1 1 38 CYS SG S 0.142 -2.165 -1.721 . . . 1.0 . . . . . . . . . . . . A . 38 CYS SG . . . . . . . . . rr_1aqr 1
. 1 . 503 . 1 1 39 GLY C C -0.055 -6.400 -5.106 . . . 1.0 . . . . . . . . . . . . A . 39 GLY C . . . . . . . . . rr_1aqr 1
. 1 . 504 . 1 1 39 GLY CA C 0.985 -5.279 -5.052 . . . 1.0 . . . . . . . . . . . . A . 39 GLY CA . . . . . . . . . rr_1aqr 1
. 1 . 505 . 1 1 39 GLY H H 0.782 -3.757 -3.540 . . . 1.0 . . . . . . . . . . . . A . 39 GLY H . . . . . . . . . rr_1aqr 1
. 1 . 506 . 1 1 39 GLY HA2 H 1.283 -5.012 -6.056 . . . 1.0 . . . . . . . . . . . . A . 39 GLY HA2 . . . . . . . . . rr_1aqr 1
. 1 . 507 . 1 1 39 GLY HA3 H 1.847 -5.619 -4.498 . . . 1.0 . . . . . . . . . . . . A . 39 GLY HA3 . . . . . . . . . rr_1aqr 1
. 1 . 508 . 1 1 39 GLY N N 0.397 -4.090 -4.376 . . . 1.0 . . . . . . . . . . . . A . 39 GLY N . . . . . . . . . rr_1aqr 1
. 1 . 509 . 1 1 39 GLY O O -0.014 -7.257 -5.966 . . . 1.0 . . . . . . . . . . . . A . 39 GLY O . . . . . . . . . rr_1aqr 1
. 1 . 510 . 1 1 40 ASN C C -3.325 -6.940 -3.562 . . . 1.0 . . . . . . . . . . . . A . 40 ASN C . . . . . . . . . rr_1aqr 1
. 1 . 511 . 1 1 40 ASN CA C -2.033 -7.465 -4.194 . . . 1.0 . . . . . . . . . . . . A . 40 ASN CA . . . . . . . . . rr_1aqr 1
. 1 . 512 . 1 1 40 ASN CB C -1.445 -8.596 -3.350 . . . 1.0 . . . . . . . . . . . . A . 40 ASN CB . . . . . . . . . rr_1aqr 1
. 1 . 513 . 1 1 40 ASN CG C -2.118 -9.918 -3.727 . . . 1.0 . . . . . . . . . . . . A . 40 ASN CG . . . . . . . . . rr_1aqr 1
. 1 . 514 . 1 1 40 ASN H H -1.005 -5.699 -3.509 . . . 1.0 . . . . . . . . . . . . A . 40 ASN H . . . . . . . . . rr_1aqr 1
. 1 . 515 . 1 1 40 ASN HA H -2.217 -7.812 -5.198 . . . 1.0 . . . . . . . . . . . . A . 40 ASN HA . . . . . . . . . rr_1aqr 1
. 1 . 516 . 1 1 40 ASN HB2 H -0.382 -8.667 -3.533 . . . 1.0 . . . . . . . . . . . . A . 40 ASN HB2 . . . . . . . . . rr_1aqr 1
. 1 . 517 . 1 1 40 ASN HB3 H -1.618 -8.392 -2.304 . . . 1.0 . . . . . . . . . . . . A . 40 ASN HB3 . . . . . . . . . rr_1aqr 1
. 1 . 518 . 1 1 40 ASN HD21 H -1.300 -9.982 -5.535 . . . 1.0 . . . . . . . . . . . . A . 40 ASN HD21 . . . . . . . . . rr_1aqr 1
. 1 . 519 . 1 1 40 ASN HD22 H -2.320 -11.284 -5.153 . . . 1.0 . . . . . . . . . . . . A . 40 ASN HD22 . . . . . . . . . rr_1aqr 1
. 1 . 520 . 1 1 40 ASN N N -0.989 -6.399 -4.194 . . . 1.0 . . . . . . . . . . . . A . 40 ASN N . . . . . . . . . rr_1aqr 1
. 1 . 521 . 1 1 40 ASN ND2 N -1.894 -10.438 -4.903 . . . 1.0 . . . . . . . . . . . . A . 40 ASN ND2 . . . . . . . . . rr_1aqr 1
. 1 . 522 . 1 1 40 ASN O O -4.335 -6.932 -4.246 . . . 1.0 . . . . . . . . . . . . A . 40 ASN O . . . . . . . . . rr_1aqr 1
. 1 . 523 . 1 1 40 ASN OXT O -3.281 -6.556 -2.405 . . . 1.0 . . . . . . . . . . . . A . 40 ASN OXT . . . . . . . . . rr_1aqr 1
. 1 . 524 . 1 1 40 ASN OD1 O -2.855 -10.482 -2.943 . . . 1.0 . . . . . . . . . . . . A . 40 ASN OD1 . . . . . . . . . rr_1aqr 1
. 1 . 525 . 2 2 1 CU1 CU Cu 0.646 0.789 1.105 . . . 1.0 . . . . . . . . . . . . A . 41 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 526 . 3 2 1 CU1 CU Cu -3.671 -1.410 1.135 . . . 1.0 . . . . . . . . . . . . A . 42 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 527 . 4 2 1 CU1 CU Cu 1.830 -2.293 1.047 . . . 1.0 . . . . . . . . . . . . A . 43 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 528 . 5 2 1 CU1 CU Cu 0.184 0.143 -1.616 . . . 1.0 . . . . . . . . . . . . A . 44 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 529 . 6 2 1 CU1 CU Cu -4.519 1.003 1.450 . . . 1.0 . . . . . . . . . . . . A . 45 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 530 . 7 2 1 CU1 CU Cu -3.100 0.513 -1.488 . . . 1.0 . . . . . . . . . . . . A . 46 CU1 CU . . . . . . . . . rr_1aqr 1
. 1 . 531 . 8 2 1 CU1 CU Cu -0.480 -1.340 0.279 . . . 1.0 . . . . . . . . . . . . A . 47 CU1 CU . . . . . . . . . rr_1aqr 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_1aqr
_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 1aqr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 2 distance "general distance" simple 11 rr_1aqr 1
1 1aqr.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 4 distance "general distance" simple 23 rr_1aqr 1
1 1aqr.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 6 distance "general distance" simple 13 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 7 distance NOE simple 204 rr_1aqr 1
1 1aqr.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1aqr 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_1aqr
_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: '1aqr'" . . . . distance "general distance" . 0 rr_1aqr 1
2 "From CCPN project: '1aqr'" . . . . distance "general distance" . 15 rr_1aqr 1
4 "From CCPN project: '1aqr'" . . . . distance "general distance" . 204 rr_1aqr 1
3 "From CCPN project: '1aqr'" . . . . distance "general distance" . 0 rr_1aqr 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 1aqr.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 2 distance "general distance" simple 11 rr_1aqr 1
1 1aqr.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 4 distance "general distance" simple 23 rr_1aqr 1
1 1aqr.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 6 distance "general distance" simple 13 rr_1aqr 1
1 1aqr.mr . . XPLOR/CNS 7 distance NOE simple 204 rr_1aqr 1
1 1aqr.mr . . n/a 8 comment "Not applicable" "Not applicable" 0 rr_1aqr 1
1 1aqr.mr . . "MR format" 9 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1aqr 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_1aqr
_Gen_dist_constraint_list.ID 1
_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 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_1aqr 1
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1
;assign (resid 49 and name CU )(resid 14 and name SG ) 2.25 0.0 0.2
assign (resid 50 and name CU )(resid 26 and name SG ) 2.25 0.0 0.2
;
4 1 5 77 rr_1aqr 1
stop_
loop_
_Gen_dist_constraint_conv_err.ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_Gen_dist_constraint_conv_err.Conv_error_type
_Gen_dist_constraint_conv_err.Conv_error_note
_Gen_dist_constraint_conv_err.Entry_ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
1 2 1 1 "Not handling restraint 1, item 1, resonance(s) ' .20.CU' (nmrStar names) not linked" rr_1aqr 1
2 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .30.CU' (nmrStar names) not linked" rr_1aqr 1
3 2 3 1 "Not handling restraint 3, item 1, resonance(s) ' .38.CU' (nmrStar names) not linked" rr_1aqr 1
4 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .9.CU' (nmrStar names) not linked" rr_1aqr 1
5 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .9.CU' (nmrStar names) not linked" rr_1aqr 1
6 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .14.CU' (nmrStar names) not linked" rr_1aqr 1
7 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .14.CU' (nmrStar names) not linked" rr_1aqr 1
8 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .26.CU' (nmrStar names) not linked" rr_1aqr 1
9 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .26.CU' (nmrStar names) not linked" rr_1aqr 1
10 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .36.CU' (nmrStar names) not linked" rr_1aqr 1
11 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .36.CU' (nmrStar names) not linked" rr_1aqr 1
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_1aqr
_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 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_1aqr 2
stop_
loop_
_Gen_dist_constraint.ID
_Gen_dist_constraint.Member_ID
_Gen_dist_constraint.Member_logic_code
_Gen_dist_constraint.Assembly_atom_ID_1
_Gen_dist_constraint.Entity_assembly_ID_1
_Gen_dist_constraint.Entity_ID_1
_Gen_dist_constraint.Comp_index_ID_1
_Gen_dist_constraint.Seq_ID_1
_Gen_dist_constraint.Comp_ID_1
_Gen_dist_constraint.Atom_ID_1
_Gen_dist_constraint.Atom_type_1
_Gen_dist_constraint.Atom_isotope_number_1
_Gen_dist_constraint.Resonance_ID_1
_Gen_dist_constraint.Assembly_atom_ID_2
_Gen_dist_constraint.Entity_assembly_ID_2
_Gen_dist_constraint.Entity_ID_2
_Gen_dist_constraint.Comp_index_ID_2
_Gen_dist_constraint.Seq_ID_2
_Gen_dist_constraint.Comp_ID_2
_Gen_dist_constraint.Atom_ID_2
_Gen_dist_constraint.Atom_type_2
_Gen_dist_constraint.Atom_isotope_number_2
_Gen_dist_constraint.Resonance_ID_2
_Gen_dist_constraint.Intensity_val
_Gen_dist_constraint.Intensity_lower_val_err
_Gen_dist_constraint.Intensity_upper_val_err
_Gen_dist_constraint.Distance_val
_Gen_dist_constraint.Distance_lower_bound_val
_Gen_dist_constraint.Distance_upper_bound_val
_Gen_dist_constraint.Contribution_fractional_val
_Gen_dist_constraint.Spectral_peak_ID
_Gen_dist_constraint.Spectral_peak_list_ID
_Gen_dist_constraint.PDB_record_ID_1
_Gen_dist_constraint.PDB_model_num_1
_Gen_dist_constraint.PDB_strand_ID_1
_Gen_dist_constraint.PDB_ins_code_1
_Gen_dist_constraint.PDB_residue_no_1
_Gen_dist_constraint.PDB_residue_name_1
_Gen_dist_constraint.PDB_atom_name_1
_Gen_dist_constraint.PDB_record_ID_2
_Gen_dist_constraint.PDB_model_num_2
_Gen_dist_constraint.PDB_strand_ID_2
_Gen_dist_constraint.PDB_ins_code_2
_Gen_dist_constraint.PDB_residue_no_2
_Gen_dist_constraint.PDB_residue_name_2
_Gen_dist_constraint.PDB_atom_name_2
_Gen_dist_constraint.Auth_entity_assembly_ID_1
_Gen_dist_constraint.Auth_asym_ID_1
_Gen_dist_constraint.Auth_chain_ID_1
_Gen_dist_constraint.Auth_seq_ID_1
_Gen_dist_constraint.Auth_comp_ID_1
_Gen_dist_constraint.Auth_atom_ID_1
_Gen_dist_constraint.Auth_alt_ID_1
_Gen_dist_constraint.Auth_atom_name_1
_Gen_dist_constraint.Auth_entity_assembly_ID_2
_Gen_dist_constraint.Auth_asym_ID_2
_Gen_dist_constraint.Auth_chain_ID_2
_Gen_dist_constraint.Auth_seq_ID_2
_Gen_dist_constraint.Auth_comp_ID_2
_Gen_dist_constraint.Auth_atom_ID_2
_Gen_dist_constraint.Auth_alt_ID_2
_Gen_dist_constraint.Auth_atom_name_2
_Gen_dist_constraint.Entry_ID
_Gen_dist_constraint.Gen_dist_constraint_list_ID
1 1 . . 1 1 7 7 CYS SG S . . . 1 1 20 20 CYS SG S . . . . . 4.5 4.5 4.5 . . . . . A . 7 CYS SG . . A . 20 CYS SG . . . 7 . SG . . . . . 20 . SG . . rr_1aqr 2
2 1 . . 1 1 7 7 CYS SG S . . . 1 1 9 9 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 7 CYS SG . . A . 9 CYS SG . . . 7 . SG . . . . . 9 . SG . . rr_1aqr 2
3 1 . . 1 1 24 24 CYS SG S . . . 1 1 9 9 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 9 CYS SG . . A . 24 CYS SG . . . 9 . SG . . . . . 24 . SG . . rr_1aqr 2
4 1 . . 1 1 7 7 CYS SG S . . . 1 1 24 24 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 7 CYS SG . . A . 24 CYS SG . . . 7 . SG . . . . . 24 . SG . . rr_1aqr 2
5 1 . . 1 1 24 24 CYS SG S . . . 1 1 38 38 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 24 CYS SG . . A . 38 CYS SG . . . 24 . SG . . . . . 38 . SG . . rr_1aqr 2
6 1 . . 1 1 14 14 CYS SG S . . . 1 1 38 38 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 38 CYS SG . . A . 14 CYS SG . . . 38 . SG . . . . . 14 . SG . . rr_1aqr 2
7 1 . . 1 1 14 14 CYS SG S . . . 1 1 36 36 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 14 CYS SG . . A . 36 CYS SG . . . 14 . SG . . . . . 36 . SG . . rr_1aqr 2
8 1 . . 1 1 11 11 CYS SG S . . . 1 1 14 14 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 11 CYS SG . . A . 14 CYS SG . . . 11 . SG . . . . . 14 . SG . . rr_1aqr 2
9 1 . . 1 1 11 11 CYS SG S . . . 1 1 30 30 CYS SG S . . . . . 4.5 4.5 4.5 . . . . . A . 11 CYS SG . . A . 30 CYS SG . . . 11 . SG . . . . . 30 . SG . . rr_1aqr 2
10 1 . . 1 1 11 11 CYS SG S . . . 1 1 36 36 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 11 CYS SG . . A . 36 CYS SG . . . 11 . SG . . . . . 36 . SG . . rr_1aqr 2
11 1 . . 1 1 30 30 CYS SG S . . . 1 1 26 26 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 30 CYS SG . . A . 26 CYS SG . . . 30 . SG . . . . . 26 . SG . . rr_1aqr 2
12 1 . . 1 1 36 36 CYS SG S . . . 1 1 30 30 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 30 CYS SG . . A . 36 CYS SG . . . 30 . SG . . . . . 36 . SG . . rr_1aqr 2
13 1 . . 1 1 38 38 CYS SG S . . . 1 1 26 26 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 26 CYS SG . . A . 38 CYS SG . . . 26 . SG . . . . . 38 . SG . . rr_1aqr 2
14 1 . . 1 1 36 36 CYS SG S . . . 1 1 26 26 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 26 CYS SG . . A . 36 CYS SG . . . 26 . SG . . . . . 36 . SG . . rr_1aqr 2
15 1 . . 1 1 24 24 CYS SG S . . . 1 1 26 26 CYS SG S . . . . . 3.9 3.4 4.4 . . . . . A . 26 CYS SG . . A . 24 CYS SG . . . 26 . SG . . . . . 24 . SG . . rr_1aqr 2
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1 t? 1 76 1 79 rr_1aqr 2
2 t? 9 76 9 79 rr_1aqr 2
stop_
loop_
_Gen_dist_constraint_conv_err.ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
_Gen_dist_constraint_conv_err.Parse_file_constraint_ID
_Gen_dist_constraint_conv_err.Conv_error_type
_Gen_dist_constraint_conv_err.Conv_error_note
_Gen_dist_constraint_conv_err.Entry_ID
_Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID
1 4 16 1 "Not handling restraint 16, item 1, resonance(s) ' .20.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 2
2 4 17 1 "Not handling restraint 17, item 1, resonance(s) ' .9.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 2
3 4 18 1 "Not handling restraint 18, item 1, resonance(s) ' .38.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 2
4 4 19 1 "Not handling restraint 19, item 1, resonance(s) ' .38.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 2
5 4 20 1 "Not handling restraint 20, item 1, resonance(s) ' .30.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 2
6 4 21 1 "Not handling restraint 21, item 1, resonance(s) ' .30.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
7 4 22 1 "Not handling restraint 22, item 1, resonance(s) ' .14.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
8 4 23 1 "Not handling restraint 23, item 1, resonance(s) ' .26.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
stop_
save_
save_CNS/XPLOR_distance_constraints_7
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_7
_Gen_dist_constraint_list.Entry_ID rr_1aqr
_Gen_dist_constraint_list.ID 4
_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 7
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_1aqr 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 . . 1 1 1 1 GLN HA H . . . 1 1 2 2 ASN H H . . . . . 1.8 1.8 3.6 . . . . . A . 1 GLN HA . . A . 2 ASN H . . . 1 . HA . . . . . 2 . HN . . rr_1aqr 3
2 1 . . 1 1 2 2 ASN HA H . . . 1 1 3 3 GLU H H . . . . . 1.8 1.8 4.5 . . . . . A . 2 ASN HA . . A . 3 GLU H . . . 2 . HA . . . . . 3 . HN . . rr_1aqr 3
3 1 OR . 1 1 2 2 ASN HB3 H . . . 1 1 2 2 ASN HD22 H . . . . . 1.8 1.8 6.5 . . . . . A . 2 ASN HD22 . . A . 2 ASN HB3 . . . 2 . HD2# . . . . . 2 . HB# . . rr_1aqr 3
3 2 OR . 1 1 2 2 ASN HB2 H . . . 1 1 2 2 ASN HD22 H . . . . . 1.8 1.8 6.5 . . . . . A . 2 ASN HD22 . . A . 2 ASN HB2 . . . 2 . HD2# . . . . . 2 . HB# . . rr_1aqr 3
3 3 OR . 1 1 2 2 ASN HD21 H . . . 1 1 2 2 ASN HB2 H . . . . . 1.8 1.8 6.5 . . . . . A . 2 ASN HD21 . . A . 2 ASN HB2 . . . 2 . HD2# . . . . . 2 . HB# . . rr_1aqr 3
3 4 OR . 1 1 2 2 ASN HD21 H . . . 1 1 2 2 ASN HB3 H . . . . . 1.8 1.8 6.5 . . . . . A . 2 ASN HD21 . . A . 2 ASN HB3 . . . 2 . HD2# . . . . . 2 . HB# . . rr_1aqr 3
4 1 . . 1 1 3 3 GLU HA H . . . 1 1 4 4 GLY H H . . . . . 1.8 1.8 3.6 . . . . . A . 3 GLU HA . . A . 4 GLY H . . . 3 . HA . . . . . 4 . HN . . rr_1aqr 3
5 1 . . 1 1 3 3 GLU H H . . . 1 1 4 4 GLY H H . . . . . 1.8 1.8 4.5 . . . . . A . 3 GLU H . . A . 4 GLY H . . . 3 . HN . . . . . 4 . HN . . rr_1aqr 3
6 1 OR . 1 1 4 4 GLY H H . . . 1 1 3 3 GLU HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 3 GLU HB2 . . A . 4 GLY H . . . 3 . HB# . . . . . 4 . HN . . rr_1aqr 3
6 2 OR . 1 1 4 4 GLY H H . . . 1 1 3 3 GLU HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 3 GLU HB3 . . A . 4 GLY H . . . 3 . HB# . . . . . 4 . HN . . rr_1aqr 3
7 1 OR . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 3 GLU H . . A . 3 GLU HB2 . . . 3 . HN . . . . . 3 . HB# . . rr_1aqr 3
7 2 OR . 1 1 3 3 GLU H H . . . 1 1 3 3 GLU HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 3 GLU H . . A . 3 GLU HB3 . . . 3 . HN . . . . . 3 . HB# . . rr_1aqr 3
8 1 OR . 1 1 5 5 HIS H H . . . 1 1 4 4 GLY HA2 H . . . . . 1.8 1.8 5.5 . . . . . A . 4 GLY HA2 . . A . 5 HIS H . . . 4 . HA# . . . . . 5 . HN . . rr_1aqr 3
8 2 OR . 1 1 4 4 GLY HA3 H . . . 1 1 5 5 HIS H H . . . . . 1.8 1.8 5.5 . . . . . A . 4 GLY HA3 . . A . 5 HIS H . . . 4 . HA# . . . . . 5 . HN . . rr_1aqr 3
9 1 . . 1 1 5 5 HIS HA H . . . 1 1 6 6 GLU H H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HA . . A . 6 GLU H . . . 5 . HA . . . . . 6 . HN . . rr_1aqr 3
10 1 . . 1 1 5 5 HIS H H . . . 1 1 6 6 GLU H H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS H . . A . 6 GLU H . . . 5 . HN . . . . . 6 . HN . . rr_1aqr 3
11 1 OR . 1 1 6 6 GLU H H . . . 1 1 5 5 HIS HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 5 HIS HB2 . . A . 6 GLU H . . . 5 . HB# . . . . . 6 . HN . . rr_1aqr 3
11 2 OR . 1 1 6 6 GLU H H . . . 1 1 5 5 HIS HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 5 HIS HB3 . . A . 6 GLU H . . . 5 . HB# . . . . . 6 . HN . . rr_1aqr 3
12 1 . . 1 1 5 5 HIS H H . . . 1 1 7 7 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS H . . A . 7 CYS H . . . 5 . HN . . . . . 7 . HN . . rr_1aqr 3
13 1 OR . 1 1 5 5 HIS H H . . . 1 1 5 5 HIS HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 5 HIS H . . A . 5 HIS HB2 . . . 5 . HN . . . . . 5 . HB# . . rr_1aqr 3
13 2 OR . 1 1 5 5 HIS H H . . . 1 1 5 5 HIS HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 5 HIS H . . A . 5 HIS HB3 . . . 5 . HN . . . . . 5 . HB# . . rr_1aqr 3
14 1 OR . 1 1 5 5 HIS HD2 H . . . 1 1 5 5 HIS HB2 H . . . . . 1.8 1.8 6.5 . . . . . A . 5 HIS HD2 . . A . 5 HIS HB2 . . . 5 . HD2 . . . . . 5 . HB# . . rr_1aqr 3
14 2 OR . 1 1 5 5 HIS HB3 H . . . 1 1 5 5 HIS HD2 H . . . . . 1.8 1.8 6.5 . . . . . A . 5 HIS HD2 . . A . 5 HIS HB3 . . . 5 . HD2 . . . . . 5 . HB# . . rr_1aqr 3
15 1 . . 1 1 5 5 HIS HE1 H . . . 1 1 24 24 CYS HB3 H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HE1 . . A . 24 CYS HB3 . . . 5 . HE1 . . . . . 24 . HB1 . . rr_1aqr 3
16 1 . . 1 1 5 5 HIS HE1 H . . . 1 1 26 26 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HE1 . . A . 26 CYS HB2 . . . 5 . HE1 . . . . . 26 . HB2 . . rr_1aqr 3
17 1 . . 1 1 5 5 HIS H H . . . 1 1 5 5 HIS HD2 H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS H . . A . 5 HIS HD2 . . . 5 . HN . . . . . 5 . HD2 . . rr_1aqr 3
18 1 . . 1 1 6 6 GLU H H . . . 1 1 5 5 HIS HD2 H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HD2 . . A . 6 GLU H . . . 5 . HD2 . . . . . 6 . HN . . rr_1aqr 3
19 1 . . 1 1 5 5 HIS HE1 H . . . 1 1 25 25 SER HA H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HE1 . . A . 25 SER HA . . . 5 . HE1 . . . . . 25 . HA . . rr_1aqr 3
20 1 . . 1 1 5 5 HIS HD2 H . . . 1 1 25 25 SER HA H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HD2 . . A . 25 SER HA . . . 5 . HD2 . . . . . 25 . HA . . rr_1aqr 3
21 1 . . 1 1 5 5 HIS HE1 H . . . 1 1 24 24 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 5 HIS HE1 . . A . 24 CYS HB2 . . . 5 . HE1 . . . . . 24 . HB2 . . rr_1aqr 3
22 1 . . 1 1 6 6 GLU H H . . . 1 1 7 7 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 6 GLU H . . A . 7 CYS H . . . 6 . HN . . . . . 7 . HN . . rr_1aqr 3
23 1 OR . 1 1 7 7 CYS H H . . . 1 1 6 6 GLU HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 6 GLU HB2 . . A . 7 CYS H . . . 6 . HB# . . . . . 7 . HN . . rr_1aqr 3
23 2 OR . 1 1 7 7 CYS H H . . . 1 1 6 6 GLU HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 6 GLU HB3 . . A . 7 CYS H . . . 6 . HB# . . . . . 7 . HN . . rr_1aqr 3
24 1 OR . 1 1 6 6 GLU H H . . . 1 1 6 6 GLU HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 6 GLU H . . A . 6 GLU HB2 . . . 6 . HN . . . . . 6 . HB# . . rr_1aqr 3
24 2 OR . 1 1 6 6 GLU H H . . . 1 1 6 6 GLU HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 6 GLU H . . A . 6 GLU HB3 . . . 6 . HN . . . . . 6 . HB# . . rr_1aqr 3
25 1 . . 1 1 7 7 CYS HA H . . . 1 1 8 8 GLN H H . . . . . 1.8 1.8 2.7 . . . . . A . 7 CYS HA . . A . 8 GLN H . . . 7 . HA . . . . . 8 . HN . . rr_1aqr 3
26 1 . . 1 1 7 7 CYS H H . . . 1 1 8 8 GLN H H . . . . . 1.8 1.8 4.5 . . . . . A . 7 CYS H . . A . 8 GLN H . . . 7 . HN . . . . . 8 . HN . . rr_1aqr 3
27 1 OR . 1 1 8 8 GLN H H . . . 1 1 7 7 CYS HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 7 CYS HB3 . . A . 8 GLN H . . . 7 . HB# . . . . . 8 . HN . . rr_1aqr 3
27 2 OR . 1 1 8 8 GLN H H . . . 1 1 7 7 CYS HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 7 CYS HB2 . . A . 8 GLN H . . . 7 . HB# . . . . . 8 . HN . . rr_1aqr 3
28 1 . . 1 1 7 7 CYS H H . . . 1 1 9 9 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 7 CYS H . . A . 9 CYS H . . . 7 . HN . . . . . 9 . HN . . rr_1aqr 3
29 1 . . 1 1 7 7 CYS H H . . . 1 1 7 7 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 7 CYS H . . A . 7 CYS HB3 . . . 7 . HN . . . . . 7 . HB1 . . rr_1aqr 3
30 1 . . 1 1 7 7 CYS H H . . . 1 1 7 7 CYS HB2 H . . . . . 1.8 1.8 3.2 . . . . . A . 7 CYS H . . A . 7 CYS HB2 . . . 7 . HN . . . . . 7 . HB2 . . rr_1aqr 3
31 1 . . 1 1 24 24 CYS HB2 H . . . 1 1 7 7 CYS HA H . . . . . 1.8 1.8 4.5 . . . . . A . 7 CYS HA . . A . 24 CYS HB2 . . . 7 . HA . . . . . 24 . HB2 . . rr_1aqr 3
32 1 . . 1 1 24 24 CYS HB3 H . . . 1 1 7 7 CYS HA H . . . . . 1.8 1.8 4.5 . . . . . A . 7 CYS HA . . A . 24 CYS HB3 . . . 7 . HA . . . . . 24 . HB1 . . rr_1aqr 3
33 1 . . 1 1 21 21 GLN HA H . . . 1 1 7 7 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 7 CYS HB3 . . A . 21 GLN HA . . . 7 . HB1 . . . . . 21 . HA . . rr_1aqr 3
34 1 . . 1 1 7 7 CYS HB2 H . . . 1 1 21 21 GLN HA H . . . . . 1.8 1.8 3.2 . . . . . A . 7 CYS HB2 . . A . 21 GLN HA . . . 7 . HB2 . . . . . 21 . HA . . rr_1aqr 3
35 1 . . 1 1 24 24 CYS HB2 H . . . 1 1 7 7 CYS HB3 H . . . . . 1.8 1.8 3.6 . . . . . A . 7 CYS HB3 . . A . 24 CYS HB2 . . . 7 . HB1 . . . . . 24 . HB2 . . rr_1aqr 3
36 1 . . 1 1 24 24 CYS HB3 H . . . 1 1 7 7 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 7 CYS HB2 . . A . 24 CYS HB3 . . . 7 . HB2 . . . . . 24 . HB1 . . rr_1aqr 3
37 1 . . 1 1 9 9 CYS H H . . . 1 1 8 8 GLN HA H . . . . . 1.8 1.8 3.6 . . . . . A . 8 GLN HA . . A . 9 CYS H . . . 8 . HA . . . . . 9 . HN . . rr_1aqr 3
38 1 . . 1 1 8 8 GLN H H . . . 1 1 9 9 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 8 GLN H . . A . 9 CYS H . . . 8 . HN . . . . . 9 . HN . . rr_1aqr 3
39 1 OR . 1 1 8 8 GLN HE21 H . . . 1 1 8 8 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 8 GLN HE21 . . A . 8 GLN HG2 . . . 8 . HE2# . . . . . 8 . HG# . . rr_1aqr 3
39 2 OR . 1 1 8 8 GLN HE22 H . . . 1 1 8 8 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 8 GLN HE22 . . A . 8 GLN HG2 . . . 8 . HE2# . . . . . 8 . HG# . . rr_1aqr 3
39 3 OR . 1 1 8 8 GLN HG3 H . . . 1 1 8 8 GLN HE22 H . . . . . 1.8 1.8 5.2 . . . . . A . 8 GLN HE22 . . A . 8 GLN HG3 . . . 8 . HE2# . . . . . 8 . HG# . . rr_1aqr 3
39 4 OR . 1 1 8 8 GLN HE21 H . . . 1 1 8 8 GLN HG3 H . . . . . 1.8 1.8 5.2 . . . . . A . 8 GLN HE21 . . A . 8 GLN HG3 . . . 8 . HE2# . . . . . 8 . HG# . . rr_1aqr 3
40 1 OR . 1 1 8 8 GLN H H . . . 1 1 8 8 GLN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 8 GLN H . . A . 8 GLN HB2 . . . 8 . HN . . . . . 8 . HB# . . rr_1aqr 3
40 2 OR . 1 1 8 8 GLN H H . . . 1 1 8 8 GLN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 8 GLN H . . A . 8 GLN HB3 . . . 8 . HN . . . . . 8 . HB# . . rr_1aqr 3
41 1 OR . 1 1 8 8 GLN H H . . . 1 1 8 8 GLN HG2 H . . . . . 1.8 1.8 5.5 . . . . . A . 8 GLN H . . A . 8 GLN HG2 . . . 8 . HN . . . . . 8 . HG# . . rr_1aqr 3
41 2 OR . 1 1 8 8 GLN H H . . . 1 1 8 8 GLN HG3 H . . . . . 1.8 1.8 5.5 . . . . . A . 8 GLN H . . A . 8 GLN HG3 . . . 8 . HN . . . . . 8 . HG# . . rr_1aqr 3
42 1 OR . 1 1 8 8 GLN HE21 H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 6.5 . . . . . A . 8 GLN HE21 . . A . 21 GLN HE22 . . . 8 . HE2# . . . . . 21 . HE2# . . rr_1aqr 3
42 2 OR . 1 1 21 21 GLN HE21 H . . . 1 1 8 8 GLN HE22 H . . . . . 1.8 1.8 6.5 . . . . . A . 8 GLN HE22 . . A . 21 GLN HE21 . . . 8 . HE2# . . . . . 21 . HE2# . . rr_1aqr 3
42 3 OR . 1 1 8 8 GLN HE21 H . . . 1 1 21 21 GLN HE21 H . . . . . 1.8 1.8 6.5 . . . . . A . 8 GLN HE21 . . A . 21 GLN HE21 . . . 8 . HE2# . . . . . 21 . HE2# . . rr_1aqr 3
42 4 OR . 1 1 8 8 GLN HE22 H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 6.5 . . . . . A . 8 GLN HE22 . . A . 21 GLN HE22 . . . 8 . HE2# . . . . . 21 . HE2# . . rr_1aqr 3
43 1 . . 1 1 9 9 CYS HA H . . . 1 1 10 10 GLN H H . . . . . 1.8 1.8 2.7 . . . . . A . 9 CYS HA . . A . 10 GLN H . . . 9 . HA . . . . . 10 . HN . . rr_1aqr 3
44 1 . . 1 1 9 9 CYS H H . . . 1 1 10 10 GLN H H . . . . . 1.8 1.8 4.5 . . . . . A . 9 CYS H . . A . 10 GLN H . . . 9 . HN . . . . . 10 . HN . . rr_1aqr 3
45 1 . . 1 1 10 10 GLN H H . . . 1 1 9 9 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 9 CYS HB3 . . A . 10 GLN H . . . 9 . HB1 . . . . . 10 . HN . . rr_1aqr 3
46 1 . . 1 1 9 9 CYS HA H . . . 1 1 11 11 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 9 CYS HA . . A . 11 CYS H . . . 9 . HA . . . . . 11 . HN . . rr_1aqr 3
47 1 . . 1 1 9 9 CYS HB3 H . . . 1 1 14 14 CYS HB3 H . . . . . 1.8 1.8 4.5 . . . . . A . 9 CYS HB3 . . A . 14 CYS HB3 . . . 9 . HB1 . . . . . 14 . HB1 . . rr_1aqr 3
48 1 . . 1 1 9 9 CYS H H . . . 1 1 9 9 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 9 CYS H . . A . 9 CYS HB3 . . . 9 . HN . . . . . 9 . HB1 . . rr_1aqr 3
49 1 . . 1 1 9 9 CYS H H . . . 1 1 9 9 CYS HB2 H . . . . . 1.8 1.8 2.7 . . . . . A . 9 CYS H . . A . 9 CYS HB2 . . . 9 . HN . . . . . 9 . HB2 . . rr_1aqr 3
50 1 . . 1 1 9 9 CYS HB3 H . . . 1 1 14 14 CYS HA H . . . . . 1.8 1.8 4.5 . . . . . A . 9 CYS HB3 . . A . 14 CYS HA . . . 9 . HB1 . . . . . 14 . HA . . rr_1aqr 3
51 1 . . 1 1 9 9 CYS HB3 H . . . 1 1 14 14 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 9 CYS HB3 . . A . 14 CYS HB2 . . . 9 . HB1 . . . . . 14 . HB2 . . rr_1aqr 3
52 1 . . 1 1 9 9 CYS HB2 H . . . 1 1 14 14 CYS HB2 H . . . . . 1.8 1.8 3.2 . . . . . A . 9 CYS HB2 . . A . 14 CYS HB2 . . . 9 . HB2 . . . . . 14 . HB2 . . rr_1aqr 3
53 1 . . 1 1 14 14 CYS HB3 H . . . 1 1 9 9 CYS HB2 H . . . . . 1.8 1.8 3.2 . . . . . A . 9 CYS HB2 . . A . 14 CYS HB3 . . . 9 . HB2 . . . . . 14 . HB1 . . rr_1aqr 3
54 1 . . 1 1 11 11 CYS H H . . . 1 1 10 10 GLN HA H . . . . . 1.8 1.8 3.2 . . . . . A . 10 GLN HA . . A . 11 CYS H . . . 10 . HA . . . . . 11 . HN . . rr_1aqr 3
55 1 . . 1 1 10 10 GLN H H . . . 1 1 11 11 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 10 GLN H . . A . 11 CYS H . . . 10 . HN . . . . . 11 . HN . . rr_1aqr 3
56 1 OR . 1 1 11 11 CYS H H . . . 1 1 10 10 GLN HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 10 GLN HB2 . . A . 11 CYS H . . . 10 . HB# . . . . . 11 . HN . . rr_1aqr 3
56 2 OR . 1 1 11 11 CYS H H . . . 1 1 10 10 GLN HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 10 GLN HB3 . . A . 11 CYS H . . . 10 . HB# . . . . . 11 . HN . . rr_1aqr 3
57 1 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HB2 H . . . . . 1.8 1.8 3.7 . . . . . A . 10 GLN H . . A . 10 GLN HB2 . . . 10 . HN . . . . . 10 . HB# . . rr_1aqr 3
57 2 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HB3 H . . . . . 1.8 1.8 3.7 . . . . . A . 10 GLN H . . A . 10 GLN HB3 . . . 10 . HN . . . . . 10 . HB# . . rr_1aqr 3
58 1 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HG2 H . . . . . 1.8 1.8 4.6 . . . . . A . 10 GLN H . . A . 10 GLN HG2 . . . 10 . HN . . . . . 10 . HG# . . rr_1aqr 3
58 2 OR . 1 1 10 10 GLN H H . . . 1 1 10 10 GLN HG3 H . . . . . 1.8 1.8 4.6 . . . . . A . 10 GLN H . . A . 10 GLN HG3 . . . 10 . HN . . . . . 10 . HG# . . rr_1aqr 3
59 1 OR . 1 1 10 10 GLN HE21 H . . . 1 1 10 10 GLN HG2 H . . . . . 1.8 1.8 5.6 . . . . . A . 10 GLN HE21 . . A . 10 GLN HG2 . . . 10 . HE2# . . . . . 10 . HG# . . rr_1aqr 3
59 2 OR . 1 1 10 10 GLN HE22 H . . . 1 1 10 10 GLN HG2 H . . . . . 1.8 1.8 5.6 . . . . . A . 10 GLN HE22 . . A . 10 GLN HG2 . . . 10 . HE2# . . . . . 10 . HG# . . rr_1aqr 3
59 3 OR . 1 1 10 10 GLN HG3 H . . . 1 1 10 10 GLN HE22 H . . . . . 1.8 1.8 5.6 . . . . . A . 10 GLN HE22 . . A . 10 GLN HG3 . . . 10 . HE2# . . . . . 10 . HG# . . rr_1aqr 3
59 4 OR . 1 1 10 10 GLN HG3 H . . . 1 1 10 10 GLN HE21 H . . . . . 1.8 1.8 5.6 . . . . . A . 10 GLN HE21 . . A . 10 GLN HG3 . . . 10 . HE2# . . . . . 10 . HG# . . rr_1aqr 3
60 1 . . 1 1 11 11 CYS HA H . . . 1 1 12 12 GLY H H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS HA . . A . 12 GLY H . . . 11 . HA . . . . . 12 . HN . . rr_1aqr 3
61 1 . . 1 1 11 11 CYS H H . . . 1 1 12 12 GLY H H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS H . . A . 12 GLY H . . . 11 . HN . . . . . 12 . HN . . rr_1aqr 3
62 1 . . 1 1 11 11 CYS HA H . . . 1 1 13 13 SER H H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS HA . . A . 13 SER H . . . 11 . HA . . . . . 13 . HN . . rr_1aqr 3
63 1 . . 1 1 11 11 CYS H H . . . 1 1 11 11 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 11 CYS H . . A . 11 CYS HB3 . . . 11 . HN . . . . . 11 . HB1 . . rr_1aqr 3
64 1 . . 1 1 11 11 CYS H H . . . 1 1 11 11 CYS HB2 H . . . . . 1.8 1.8 2.7 . . . . . A . 11 CYS H . . A . 11 CYS HB2 . . . 11 . HN . . . . . 11 . HB2 . . rr_1aqr 3
65 1 . . 1 1 11 11 CYS HB3 H . . . 1 1 33 33 ASP HA H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS HB3 . . A . 33 ASP HA . . . 11 . HB1 . . . . . 33 . HA . . rr_1aqr 3
66 1 . . 1 1 11 11 CYS HB2 H . . . 1 1 33 33 ASP HA H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS HB2 . . A . 33 ASP HA . . . 11 . HB2 . . . . . 33 . HA . . rr_1aqr 3
67 1 . . 1 1 11 11 CYS H H . . . 1 1 14 14 CYS HB3 H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS H . . A . 14 CYS HB3 . . . 11 . HN . . . . . 14 . HB1 . . rr_1aqr 3
68 1 . . 1 1 11 11 CYS H H . . . 1 1 14 14 CYS HB2 H . . . . . 1.8 1.8 3.6 . . . . . A . 11 CYS H . . A . 14 CYS HB2 . . . 11 . HN . . . . . 14 . HB2 . . rr_1aqr 3
69 1 . . 1 1 12 12 GLY H H . . . 1 1 11 11 CYS HB3 H . . . . . 1.8 1.8 3.6 . . . . . A . 11 CYS HB3 . . A . 12 GLY H . . . 11 . HB1 . . . . . 12 . HN . . rr_1aqr 3
70 1 . . 1 1 12 12 GLY H H . . . 1 1 11 11 CYS HB2 H . . . . . 1.8 1.8 3.2 . . . . . A . 11 CYS HB2 . . A . 12 GLY H . . . 11 . HB2 . . . . . 12 . HN . . rr_1aqr 3
71 1 . . 1 1 13 13 SER H H . . . 1 1 11 11 CYS HB3 H . . . . . 1.8 1.8 3.6 . . . . . A . 11 CYS HB3 . . A . 13 SER H . . . 11 . HB1 . . . . . 13 . HN . . rr_1aqr 3
72 1 . . 1 1 13 13 SER H H . . . 1 1 11 11 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 11 CYS HB2 . . A . 13 SER H . . . 11 . HB2 . . . . . 13 . HN . . rr_1aqr 3
73 1 OR . 1 1 13 13 SER H H . . . 1 1 12 12 GLY HA2 H . . . . . 1.8 1.8 5.5 . . . . . A . 12 GLY HA2 . . A . 13 SER H . . . 12 . HA# . . . . . 13 . HN . . rr_1aqr 3
73 2 OR . 1 1 13 13 SER H H . . . 1 1 12 12 GLY HA3 H . . . . . 1.8 1.8 5.5 . . . . . A . 12 GLY HA3 . . A . 13 SER H . . . 12 . HA# . . . . . 13 . HN . . rr_1aqr 3
74 1 . . 1 1 12 12 GLY H H . . . 1 1 13 13 SER H H . . . . . 1.8 1.8 3.2 . . . . . A . 12 GLY H . . A . 13 SER H . . . 12 . HN . . . . . 13 . HN . . rr_1aqr 3
75 1 . . 1 1 12 12 GLY H H . . . 1 1 14 14 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 12 GLY H . . A . 14 CYS H . . . 12 . HN . . . . . 14 . HN . . rr_1aqr 3
76 1 . . 1 1 12 12 GLY H H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 12 GLY H . . A . 15 LYS H . . . 12 . HN . . . . . 15 . HN . . rr_1aqr 3
77 1 . . 1 1 14 14 CYS H H . . . 1 1 13 13 SER HA H . . . . . 1.8 1.8 3.2 . . . . . A . 13 SER HA . . A . 14 CYS H . . . 13 . HA . . . . . 14 . HN . . rr_1aqr 3
78 1 OR . 1 1 14 14 CYS H H . . . 1 1 13 13 SER HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 13 SER HB2 . . A . 14 CYS H . . . 13 . HB# . . . . . 14 . HN . . rr_1aqr 3
78 2 OR . 1 1 14 14 CYS H H . . . 1 1 13 13 SER HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 13 SER HB3 . . A . 14 CYS H . . . 13 . HB# . . . . . 14 . HN . . rr_1aqr 3
79 1 . . 1 1 13 13 SER H H . . . 1 1 14 14 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 13 SER H . . A . 14 CYS H . . . 13 . HN . . . . . 14 . HN . . rr_1aqr 3
80 1 . . 1 1 13 13 SER H H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 13 SER H . . A . 15 LYS H . . . 13 . HN . . . . . 15 . HN . . rr_1aqr 3
81 1 OR . 1 1 13 13 SER H H . . . 1 1 13 13 SER HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 13 SER H . . A . 13 SER HB2 . . . 13 . HN . . . . . 13 . HB# . . rr_1aqr 3
81 2 OR . 1 1 13 13 SER H H . . . 1 1 13 13 SER HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 13 SER H . . A . 13 SER HB3 . . . 13 . HN . . . . . 13 . HB# . . rr_1aqr 3
82 1 . . 1 1 14 14 CYS HA H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 14 CYS HA . . A . 15 LYS H . . . 14 . HA . . . . . 15 . HN . . rr_1aqr 3
83 1 . . 1 1 14 14 CYS H H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 14 CYS H . . A . 15 LYS H . . . 14 . HN . . . . . 15 . HN . . rr_1aqr 3
84 1 . . 1 1 14 14 CYS HB3 H . . . 1 1 14 14 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 14 CYS H . . A . 14 CYS HB3 . . . 14 . HN . . . . . 14 . HB1 . . rr_1aqr 3
85 1 . . 1 1 14 14 CYS HB2 H . . . 1 1 14 14 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 14 CYS H . . A . 14 CYS HB2 . . . 14 . HN . . . . . 14 . HB2 . . rr_1aqr 3
86 1 . . 1 1 14 14 CYS HB3 H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 14 CYS HB3 . . A . 15 LYS H . . . 14 . HB1 . . . . . 15 . HN . . rr_1aqr 3
87 1 . . 1 1 14 14 CYS HB2 H . . . 1 1 15 15 LYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 14 CYS HB2 . . A . 15 LYS H . . . 14 . HB2 . . . . . 15 . HN . . rr_1aqr 3
88 1 . . 1 1 15 15 LYS HA H . . . 1 1 16 16 ASN H H . . . . . 1.8 1.8 4.5 . . . . . A . 15 LYS HA . . A . 16 ASN H . . . 15 . HA . . . . . 16 . HN . . rr_1aqr 3
89 1 OR . 1 1 15 15 LYS H H . . . 1 1 15 15 LYS HB2 H . . . . . 1.8 1.8 3.7 . . . . . A . 15 LYS H . . A . 15 LYS HB2 . . . 15 . HN . . . . . 15 . HB# . . rr_1aqr 3
89 2 OR . 1 1 15 15 LYS H H . . . 1 1 15 15 LYS HB3 H . . . . . 1.8 1.8 3.7 . . . . . A . 15 LYS H . . A . 15 LYS HB3 . . . 15 . HN . . . . . 15 . HB# . . rr_1aqr 3
90 1 OR . 1 1 15 15 LYS H H . . . 1 1 15 15 LYS HG2 H . . . . . 1.8 1.8 3.7 . . . . . A . 15 LYS H . . A . 15 LYS HG2 . . . 15 . HN . . . . . 15 . HG# . . rr_1aqr 3
90 2 OR . 1 1 15 15 LYS H H . . . 1 1 15 15 LYS HG3 H . . . . . 1.8 1.8 3.7 . . . . . A . 15 LYS H . . A . 15 LYS HG3 . . . 15 . HN . . . . . 15 . HG# . . rr_1aqr 3
91 1 OR . 1 1 16 16 ASN H H . . . 1 1 16 16 ASN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 16 ASN H . . A . 16 ASN HB2 . . . 16 . HN . . . . . 16 . HB# . . rr_1aqr 3
91 2 OR . 1 1 16 16 ASN H H . . . 1 1 16 16 ASN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 16 ASN H . . A . 16 ASN HB3 . . . 16 . HN . . . . . 16 . HB# . . rr_1aqr 3
92 1 OR . 1 1 16 16 ASN HB2 H . . . 1 1 16 16 ASN HD22 H . . . . . 1.8 1.8 4.7 . . . . . A . 16 ASN HD22 . . A . 16 ASN HB2 . . . 16 . HD2# . . . . . 16 . HB# . . rr_1aqr 3
92 2 OR . 1 1 16 16 ASN HB3 H . . . 1 1 16 16 ASN HD22 H . . . . . 1.8 1.8 4.7 . . . . . A . 16 ASN HD22 . . A . 16 ASN HB3 . . . 16 . HD2# . . . . . 16 . HB# . . rr_1aqr 3
92 3 OR . 1 1 16 16 ASN HD21 H . . . 1 1 16 16 ASN HB2 H . . . . . 1.8 1.8 4.7 . . . . . A . 16 ASN HD21 . . A . 16 ASN HB2 . . . 16 . HD2# . . . . . 16 . HB# . . rr_1aqr 3
92 4 OR . 1 1 16 16 ASN HB3 H . . . 1 1 16 16 ASN HD21 H . . . . . 1.8 1.8 4.7 . . . . . A . 16 ASN HD21 . . A . 16 ASN HB3 . . . 16 . HD2# . . . . . 16 . HB# . . rr_1aqr 3
93 1 . . 1 1 17 17 ASN HA H . . . 1 1 18 18 GLU H H . . . . . 1.8 1.8 2.7 . . . . . A . 17 ASN HA . . A . 18 GLU H . . . 17 . HA . . . . . 18 . HN . . rr_1aqr 3
94 1 . . 1 1 17 17 ASN HA H . . . 1 1 19 19 GLN H H . . . . . 1.8 1.8 3.6 . . . . . A . 17 ASN HA . . A . 19 GLN H . . . 17 . HA . . . . . 19 . HN . . rr_1aqr 3
95 1 . . 1 1 19 19 GLN H H . . . 1 1 18 18 GLU HA H . . . . . 1.8 1.8 3.2 . . . . . A . 18 GLU HA . . A . 19 GLN H . . . 18 . HA . . . . . 19 . HN . . rr_1aqr 3
96 1 . . 1 1 18 18 GLU H H . . . 1 1 19 19 GLN H H . . . . . 1.8 1.8 3.2 . . . . . A . 18 GLU H . . A . 19 GLN H . . . 18 . HN . . . . . 19 . HN . . rr_1aqr 3
97 1 OR . 1 1 19 19 GLN H H . . . 1 1 18 18 GLU HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 18 GLU HB2 . . A . 19 GLN H . . . 18 . HB# . . . . . 19 . HN . . rr_1aqr 3
97 2 OR . 1 1 19 19 GLN H H . . . 1 1 18 18 GLU HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 18 GLU HB3 . . A . 19 GLN H . . . 18 . HB# . . . . . 19 . HN . . rr_1aqr 3
98 1 . . 1 1 18 18 GLU HA H . . . 1 1 20 20 CYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 18 GLU HA . . A . 20 CYS H . . . 18 . HA . . . . . 20 . HN . . rr_1aqr 3
99 1 . . 1 1 18 18 GLU H H . . . 1 1 20 20 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 18 GLU H . . A . 20 CYS H . . . 18 . HN . . . . . 20 . HN . . rr_1aqr 3
100 1 . . 1 1 18 18 GLU HA H . . . 1 1 21 21 GLN H H . . . . . 1.8 1.8 3.6 . . . . . A . 18 GLU HA . . A . 21 GLN H . . . 18 . HA . . . . . 21 . HN . . rr_1aqr 3
101 1 OR . 1 1 18 18 GLU H H . . . 1 1 18 18 GLU HB2 H . . . . . 1.8 1.8 3.7 . . . . . A . 18 GLU H . . A . 18 GLU HB2 . . . 18 . HN . . . . . 18 . HB# . . rr_1aqr 3
101 2 OR . 1 1 18 18 GLU H H . . . 1 1 18 18 GLU HB3 H . . . . . 1.8 1.8 3.7 . . . . . A . 18 GLU H . . A . 18 GLU HB3 . . . 18 . HN . . . . . 18 . HB# . . rr_1aqr 3
102 1 OR . 1 1 18 18 GLU H H . . . 1 1 18 18 GLU HG2 H . . . . . 1.8 1.8 5.5 . . . . . A . 18 GLU H . . A . 18 GLU HG2 . . . 18 . HN . . . . . 18 . HG# . . rr_1aqr 3
102 2 OR . 1 1 18 18 GLU H H . . . 1 1 18 18 GLU HG3 H . . . . . 1.8 1.8 5.5 . . . . . A . 18 GLU H . . A . 18 GLU HG3 . . . 18 . HN . . . . . 18 . HG# . . rr_1aqr 3
103 1 . . 1 1 20 20 CYS H H . . . 1 1 19 19 GLN HA H . . . . . 1.8 1.8 3.2 . . . . . A . 19 GLN HA . . A . 20 CYS H . . . 19 . HA . . . . . 20 . HN . . rr_1aqr 3
104 1 . . 1 1 19 19 GLN H H . . . 1 1 20 20 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 19 GLN H . . A . 20 CYS H . . . 19 . HN . . . . . 20 . HN . . rr_1aqr 3
105 1 OR . 1 1 20 20 CYS H H . . . 1 1 19 19 GLN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 19 GLN HB2 . . A . 20 CYS H . . . 19 . HB# . . . . . 20 . HN . . rr_1aqr 3
105 2 OR . 1 1 20 20 CYS H H . . . 1 1 19 19 GLN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 19 GLN HB3 . . A . 20 CYS H . . . 19 . HB# . . . . . 20 . HN . . rr_1aqr 3
106 1 . . 1 1 19 19 GLN H H . . . 1 1 21 21 GLN H H . . . . . 1.8 1.8 4.5 . . . . . A . 19 GLN H . . A . 21 GLN H . . . 19 . HN . . . . . 21 . HN . . rr_1aqr 3
107 1 OR . 1 1 19 19 GLN H H . . . 1 1 19 19 GLN HB2 H . . . . . 1.8 1.8 3.7 . . . . . A . 19 GLN H . . A . 19 GLN HB2 . . . 19 . HN . . . . . 19 . HB# . . rr_1aqr 3
107 2 OR . 1 1 19 19 GLN H H . . . 1 1 19 19 GLN HB3 H . . . . . 1.8 1.8 3.7 . . . . . A . 19 GLN H . . A . 19 GLN HB3 . . . 19 . HN . . . . . 19 . HB# . . rr_1aqr 3
108 1 OR . 1 1 19 19 GLN HE21 H . . . 1 1 19 19 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 19 GLN HE21 . . A . 19 GLN HG2 . . . 19 . HE2# . . . . . 19 . HG# . . rr_1aqr 3
108 2 OR . 1 1 19 19 GLN HE22 H . . . 1 1 19 19 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 19 GLN HE22 . . A . 19 GLN HG2 . . . 19 . HE2# . . . . . 19 . HG# . . rr_1aqr 3
108 3 OR . 1 1 19 19 GLN HG3 H . . . 1 1 19 19 GLN HE22 H . . . . . 1.8 1.8 5.2 . . . . . A . 19 GLN HE22 . . A . 19 GLN HG3 . . . 19 . HE2# . . . . . 19 . HG# . . rr_1aqr 3
108 4 OR . 1 1 19 19 GLN HE21 H . . . 1 1 19 19 GLN HG3 H . . . . . 1.8 1.8 5.2 . . . . . A . 19 GLN HE21 . . A . 19 GLN HG3 . . . 19 . HE2# . . . . . 19 . HG# . . rr_1aqr 3
109 1 . . 1 1 21 21 GLN H H . . . 1 1 20 20 CYS HA H . . . . . 1.8 1.8 3.2 . . . . . A . 20 CYS HA . . A . 21 GLN H . . . 20 . HA . . . . . 21 . HN . . rr_1aqr 3
110 1 . . 1 1 20 20 CYS H H . . . 1 1 21 21 GLN H H . . . . . 1.8 1.8 3.2 . . . . . A . 20 CYS H . . A . 21 GLN H . . . 20 . HN . . . . . 21 . HN . . rr_1aqr 3
111 1 OR . 1 1 21 21 GLN H H . . . 1 1 20 20 CYS HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 20 CYS HB3 . . A . 21 GLN H . . . 20 . HB# . . . . . 21 . HN . . rr_1aqr 3
111 2 OR . 1 1 21 21 GLN H H . . . 1 1 20 20 CYS HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 20 CYS HB2 . . A . 21 GLN H . . . 20 . HB# . . . . . 21 . HN . . rr_1aqr 3
112 1 . . 1 1 20 20 CYS HA H . . . 1 1 23 23 SER H H . . . . . 1.8 1.8 3.6 . . . . . A . 20 CYS HA . . A . 23 SER H . . . 20 . HA . . . . . 23 . HN . . rr_1aqr 3
113 1 . . 1 1 24 24 CYS HA H . . . 1 1 20 20 CYS HB3 H . . . . . 1.8 1.8 4.5 . . . . . A . 20 CYS HB3 . . A . 24 CYS HA . . . 20 . HB1 . . . . . 24 . HA . . rr_1aqr 3
114 1 . . 1 1 20 20 CYS HB2 H . . . 1 1 24 24 CYS HA H . . . . . 1.8 1.8 4.5 . . . . . A . 20 CYS HB2 . . A . 24 CYS HA . . . 20 . HB2 . . . . . 24 . HA . . rr_1aqr 3
115 1 . . 1 1 24 24 CYS HB2 H . . . 1 1 20 20 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 20 CYS HB2 . . A . 24 CYS HB2 . . . 20 . HB2 . . . . . 24 . HB2 . . rr_1aqr 3
116 1 . . 1 1 20 20 CYS H H . . . 1 1 20 20 CYS HB3 H . . . . . 1.8 1.8 3.2 . . . . . A . 20 CYS H . . A . 20 CYS HB3 . . . 20 . HN . . . . . 20 . HB1 . . rr_1aqr 3
117 1 . . 1 1 20 20 CYS H H . . . 1 1 20 20 CYS HB2 H . . . . . 1.8 1.8 3.6 . . . . . A . 20 CYS H . . A . 20 CYS HB2 . . . 20 . HN . . . . . 20 . HB2 . . rr_1aqr 3
118 1 OR . 1 1 20 20 CYS H H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 5.5 . . . . . A . 20 CYS H . . A . 21 GLN HE22 . . . 20 . HN . . . . . 21 . HE2# . . rr_1aqr 3
118 2 OR . 1 1 21 21 GLN HE21 H . . . 1 1 20 20 CYS H H . . . . . 1.8 1.8 5.5 . . . . . A . 20 CYS H . . A . 21 GLN HE21 . . . 20 . HN . . . . . 21 . HE2# . . rr_1aqr 3
119 1 . . 1 1 21 21 GLN HA H . . . 1 1 22 22 LYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 21 GLN HA . . A . 22 LYS H . . . 21 . HA . . . . . 22 . HN . . rr_1aqr 3
120 1 . . 1 1 21 21 GLN H H . . . 1 1 22 22 LYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 21 GLN H . . A . 22 LYS H . . . 21 . HN . . . . . 22 . HN . . rr_1aqr 3
121 1 OR . 1 1 22 22 LYS H H . . . 1 1 21 21 GLN HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 21 GLN HB2 . . A . 22 LYS H . . . 21 . HB# . . . . . 22 . HN . . rr_1aqr 3
121 2 OR . 1 1 22 22 LYS H H . . . 1 1 21 21 GLN HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 21 GLN HB3 . . A . 22 LYS H . . . 21 . HB# . . . . . 22 . HN . . rr_1aqr 3
122 1 OR . 1 1 21 21 GLN HB2 H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 6.5 . . . . . A . 21 GLN HE22 . . A . 21 GLN HB2 . . . 21 . HE2# . . . . . 21 . HB# . . rr_1aqr 3
122 2 OR . 1 1 21 21 GLN HB3 H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 6.5 . . . . . A . 21 GLN HE22 . . A . 21 GLN HB3 . . . 21 . HE2# . . . . . 21 . HB# . . rr_1aqr 3
122 3 OR . 1 1 21 21 GLN HE21 H . . . 1 1 21 21 GLN HB2 H . . . . . 1.8 1.8 6.5 . . . . . A . 21 GLN HE21 . . A . 21 GLN HB2 . . . 21 . HE2# . . . . . 21 . HB# . . rr_1aqr 3
122 4 OR . 1 1 21 21 GLN HE21 H . . . 1 1 21 21 GLN HB3 H . . . . . 1.8 1.8 6.5 . . . . . A . 21 GLN HE21 . . A . 21 GLN HB3 . . . 21 . HE2# . . . . . 21 . HB# . . rr_1aqr 3
123 1 OR . 1 1 21 21 GLN H H . . . 1 1 21 21 GLN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 21 GLN H . . A . 21 GLN HB2 . . . 21 . HN . . . . . 21 . HB# . . rr_1aqr 3
123 2 OR . 1 1 21 21 GLN H H . . . 1 1 21 21 GLN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 21 GLN H . . A . 21 GLN HB3 . . . 21 . HN . . . . . 21 . HB# . . rr_1aqr 3
124 1 OR . 1 1 21 21 GLN H H . . . 1 1 21 21 GLN HG2 H . . . . . 1.8 1.8 4.2 . . . . . A . 21 GLN H . . A . 21 GLN HG2 . . . 21 . HN . . . . . 21 . HG# . . rr_1aqr 3
124 2 OR . 1 1 21 21 GLN H H . . . 1 1 21 21 GLN HG3 H . . . . . 1.8 1.8 4.2 . . . . . A . 21 GLN H . . A . 21 GLN HG3 . . . 21 . HN . . . . . 21 . HG# . . rr_1aqr 3
125 1 OR . 1 1 21 21 GLN H H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 5.5 . . . . . A . 21 GLN H . . A . 21 GLN HE22 . . . 21 . HN . . . . . 21 . HE2# . . rr_1aqr 3
125 2 OR . 1 1 21 21 GLN HE21 H . . . 1 1 21 21 GLN H H . . . . . 1.8 1.8 5.5 . . . . . A . 21 GLN H . . A . 21 GLN HE21 . . . 21 . HN . . . . . 21 . HE2# . . rr_1aqr 3
126 1 OR . 1 1 21 21 GLN HE22 H . . . 1 1 21 21 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 21 GLN HE22 . . A . 21 GLN HG2 . . . 21 . HE2# . . . . . 21 . HG# . . rr_1aqr 3
126 2 OR . 1 1 21 21 GLN HE21 H . . . 1 1 21 21 GLN HG2 H . . . . . 1.8 1.8 5.2 . . . . . A . 21 GLN HE21 . . A . 21 GLN HG2 . . . 21 . HE2# . . . . . 21 . HG# . . rr_1aqr 3
126 3 OR . 1 1 21 21 GLN HG3 H . . . 1 1 21 21 GLN HE22 H . . . . . 1.8 1.8 5.2 . . . . . A . 21 GLN HE22 . . A . 21 GLN HG3 . . . 21 . HE2# . . . . . 21 . HG# . . rr_1aqr 3
126 4 OR . 1 1 21 21 GLN HE21 H . . . 1 1 21 21 GLN HG3 H . . . . . 1.8 1.8 5.2 . . . . . A . 21 GLN HE21 . . A . 21 GLN HG3 . . . 21 . HE2# . . . . . 21 . HG# . . rr_1aqr 3
127 1 . . 1 1 23 23 SER H H . . . 1 1 22 22 LYS HA H . . . . . 1.8 1.8 3.2 . . . . . A . 22 LYS HA . . A . 23 SER H . . . 22 . HA . . . . . 23 . HN . . rr_1aqr 3
128 1 . . 1 1 23 23 SER H H . . . 1 1 22 22 LYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 22 LYS H . . A . 23 SER H . . . 22 . HN . . . . . 23 . HN . . rr_1aqr 3
129 1 OR . 1 1 23 23 SER H H . . . 1 1 22 22 LYS HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 22 LYS HB2 . . A . 23 SER H . . . 22 . HB# . . . . . 23 . HN . . rr_1aqr 3
129 2 OR . 1 1 23 23 SER H H . . . 1 1 22 22 LYS HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 22 LYS HB3 . . A . 23 SER H . . . 22 . HB# . . . . . 23 . HN . . rr_1aqr 3
130 1 OR . 1 1 22 22 LYS H H . . . 1 1 22 22 LYS HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 22 LYS H . . A . 22 LYS HB2 . . . 22 . HN . . . . . 22 . HB# . . rr_1aqr 3
130 2 OR . 1 1 22 22 LYS H H . . . 1 1 22 22 LYS HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 22 LYS H . . A . 22 LYS HB3 . . . 22 . HN . . . . . 22 . HB# . . rr_1aqr 3
131 1 OR . 1 1 22 22 LYS H H . . . 1 1 22 22 LYS HG2 H . . . . . 1.8 1.8 4.2 . . . . . A . 22 LYS H . . A . 22 LYS HG2 . . . 22 . HN . . . . . 22 . HG# . . rr_1aqr 3
131 2 OR . 1 1 22 22 LYS H H . . . 1 1 22 22 LYS HG3 H . . . . . 1.8 1.8 4.2 . . . . . A . 22 LYS H . . A . 22 LYS HG3 . . . 22 . HN . . . . . 22 . HG# . . rr_1aqr 3
132 1 . . 1 1 23 23 SER HA H . . . 1 1 24 24 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 23 SER HA . . A . 24 CYS H . . . 23 . HA . . . . . 24 . HN . . rr_1aqr 3
133 1 . . 1 1 23 23 SER H H . . . 1 1 24 24 CYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 23 SER H . . A . 24 CYS H . . . 23 . HN . . . . . 24 . HN . . rr_1aqr 3
134 1 OR . 1 1 24 24 CYS H H . . . 1 1 23 23 SER HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 23 SER HB2 . . A . 24 CYS H . . . 23 . HB# . . . . . 24 . HN . . rr_1aqr 3
134 2 OR . 1 1 24 24 CYS H H . . . 1 1 23 23 SER HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 23 SER HB3 . . A . 24 CYS H . . . 23 . HB# . . . . . 24 . HN . . rr_1aqr 3
135 1 OR . 1 1 23 23 SER H H . . . 1 1 23 23 SER HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 23 SER H . . A . 23 SER HB2 . . . 23 . HN . . . . . 23 . HB# . . rr_1aqr 3
135 2 OR . 1 1 23 23 SER H H . . . 1 1 23 23 SER HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 23 SER H . . A . 23 SER HB3 . . . 23 . HN . . . . . 23 . HB# . . rr_1aqr 3
136 1 . . 1 1 24 24 CYS HA H . . . 1 1 25 25 SER H H . . . . . 1.8 1.8 3.2 . . . . . A . 24 CYS HA . . A . 25 SER H . . . 24 . HA . . . . . 25 . HN . . rr_1aqr 3
137 1 . . 1 1 24 24 CYS HA H . . . 1 1 26 26 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 24 CYS HA . . A . 26 CYS H . . . 24 . HA . . . . . 26 . HN . . rr_1aqr 3
138 1 . . 1 1 24 24 CYS HB3 H . . . 1 1 24 24 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 24 CYS H . . A . 24 CYS HB3 . . . 24 . HN . . . . . 24 . HB1 . . rr_1aqr 3
139 1 . . 1 1 24 24 CYS HB2 H . . . 1 1 24 24 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 24 CYS H . . A . 24 CYS HB2 . . . 24 . HN . . . . . 24 . HB2 . . rr_1aqr 3
140 1 . . 1 1 24 24 CYS HB3 H . . . 1 1 25 25 SER H H . . . . . 1.8 1.8 4.5 . . . . . A . 24 CYS HB3 . . A . 25 SER H . . . 24 . HB1 . . . . . 25 . HN . . rr_1aqr 3
141 1 . . 1 1 24 24 CYS HB2 H . . . 1 1 25 25 SER H H . . . . . 1.8 1.8 4.5 . . . . . A . 24 CYS HB2 . . A . 25 SER H . . . 24 . HB2 . . . . . 25 . HN . . rr_1aqr 3
142 1 . . 1 1 25 25 SER HA H . . . 1 1 26 26 CYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 25 SER HA . . A . 26 CYS H . . . 25 . HA . . . . . 26 . HN . . rr_1aqr 3
143 1 . . 1 1 25 25 SER H H . . . 1 1 26 26 CYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 25 SER H . . A . 26 CYS H . . . 25 . HN . . . . . 26 . HN . . rr_1aqr 3
144 1 . . 1 1 26 26 CYS HB3 H . . . 1 1 30 30 CYS HB3 H . . . . . 1.8 1.8 3.6 . . . . . A . 26 CYS HB3 . . A . 30 CYS HB3 . . . 26 . HB1 . . . . . 30 . HB1 . . rr_1aqr 3
145 1 . . 1 1 26 26 CYS HA H . . . 1 1 30 30 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 26 CYS HA . . A . 30 CYS HB2 . . . 26 . HA . . . . . 30 . HB2 . . rr_1aqr 3
146 1 OR . 1 1 26 26 CYS HA H . . . 1 1 37 37 PRO HD2 H . . . . . 1.8 1.8 5.5 . . . . . A . 26 CYS HA . . A . 37 PRO HD2 . . . 26 . HA . . . . . 37 . HD# . . rr_1aqr 3
146 2 OR . 1 1 26 26 CYS HA H . . . 1 1 37 37 PRO HD3 H . . . . . 1.8 1.8 5.5 . . . . . A . 26 CYS HA . . A . 37 PRO HD3 . . . 26 . HA . . . . . 37 . HD# . . rr_1aqr 3
147 1 . . 1 1 26 26 CYS HB2 H . . . 1 1 26 26 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 26 CYS H . . A . 26 CYS HB2 . . . 26 . HN . . . . . 26 . HB2 . . rr_1aqr 3
148 1 . . 1 1 26 26 CYS H H . . . 1 1 26 26 CYS HB3 H . . . . . 1.8 1.8 3.6 . . . . . A . 26 CYS H . . A . 26 CYS HB3 . . . 26 . HN . . . . . 26 . HB1 . . rr_1aqr 3
149 1 OR . 1 1 26 26 CYS HB3 H . . . 1 1 27 27 PRO HD2 H . . . . . 1.8 1.8 5.5 . . . . . A . 26 CYS HB3 . . A . 27 PRO HD2 . . . 26 . HB1 . . . . . 27 . HD# . . rr_1aqr 3
149 2 OR . 1 1 26 26 CYS HB3 H . . . 1 1 27 27 PRO HD3 H . . . . . 1.8 1.8 5.5 . . . . . A . 26 CYS HB3 . . A . 27 PRO HD3 . . . 26 . HB1 . . . . . 27 . HD# . . rr_1aqr 3
150 1 . . 1 1 27 27 PRO HA H . . . 1 1 28 28 THR H H . . . . . 1.8 1.8 2.7 . . . . . A . 27 PRO HA . . A . 28 THR H . . . 27 . HA . . . . . 28 . HN . . rr_1aqr 3
151 1 OR . 1 1 30 30 CYS HA H . . . 1 1 27 27 PRO HD2 H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD2 . . A . 30 CYS HA . . . 27 . HD# . . . . . 30 . HA . . rr_1aqr 3
151 2 OR . 1 1 27 27 PRO HD3 H . . . 1 1 30 30 CYS HA H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD3 . . A . 30 CYS HA . . . 27 . HD# . . . . . 30 . HA . . rr_1aqr 3
152 1 OR . 1 1 30 30 CYS HB3 H . . . 1 1 27 27 PRO HD2 H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD2 . . A . 30 CYS HB3 . . . 27 . HD# . . . . . 30 . HB1 . . rr_1aqr 3
152 2 OR . 1 1 30 30 CYS HB3 H . . . 1 1 27 27 PRO HD3 H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD3 . . A . 30 CYS HB3 . . . 27 . HD# . . . . . 30 . HB1 . . rr_1aqr 3
153 1 OR . 1 1 30 30 CYS HB2 H . . . 1 1 27 27 PRO HD2 H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD2 . . A . 30 CYS HB2 . . . 27 . HD# . . . . . 30 . HB2 . . rr_1aqr 3
153 2 OR . 1 1 30 30 CYS HB2 H . . . 1 1 27 27 PRO HD3 H . . . . . 1.8 1.8 5.5 . . . . . A . 27 PRO HD3 . . A . 30 CYS HB2 . . . 27 . HD# . . . . . 30 . HB2 . . rr_1aqr 3
154 1 . . 1 1 28 28 THR HA H . . . 1 1 29 29 GLY H H . . . . . 1.8 1.8 2.7 . . . . . A . 28 THR HA . . A . 29 GLY H . . . 28 . HA . . . . . 29 . HN . . rr_1aqr 3
155 1 . . 1 1 28 28 THR H H . . . 1 1 29 29 GLY H H . . . . . 1.8 1.8 4.5 . . . . . A . 28 THR H . . A . 29 GLY H . . . 28 . HN . . . . . 29 . HN . . rr_1aqr 3
156 1 . . 1 1 28 28 THR HA H . . . 1 1 30 30 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 28 THR HA . . A . 30 CYS H . . . 28 . HA . . . . . 30 . HN . . rr_1aqr 3
157 1 . . 1 1 28 28 THR H H . . . 1 1 28 28 THR HB H . . . . . 1.8 1.8 3.2 . . . . . A . 28 THR H . . A . 28 THR HB . . . 28 . HN . . . . . 28 . HB . . rr_1aqr 3
158 1 . . 1 1 28 28 THR H H . . . 1 1 28 28 THR MG H . . . . . 1.8 1.8 4.7 . . . . . A . 28 THR H . . A . 28 THR MG . . . 28 . HN . . . . . 28 . HG2# . . rr_1aqr 3
159 1 . . 1 1 29 29 GLY H H . . . 1 1 28 28 THR MG H . . . . . 1.8 1.8 4.7 . . . . . A . 28 THR MG . . A . 29 GLY H . . . 28 . HG2# . . . . . 29 . HN . . rr_1aqr 3
160 1 OR . 1 1 30 30 CYS H H . . . 1 1 29 29 GLY HA2 H . . . . . 1.8 1.8 4.2 . . . . . A . 29 GLY HA2 . . A . 30 CYS H . . . 29 . HA# . . . . . 30 . HN . . rr_1aqr 3
160 2 OR . 1 1 30 30 CYS H H . . . 1 1 29 29 GLY HA3 H . . . . . 1.8 1.8 4.2 . . . . . A . 29 GLY HA3 . . A . 30 CYS H . . . 29 . HA# . . . . . 30 . HN . . rr_1aqr 3
161 1 . . 1 1 29 29 GLY H H . . . 1 1 30 30 CYS H H . . . . . 1.8 1.8 3.2 . . . . . A . 29 GLY H . . A . 30 CYS H . . . 29 . HN . . . . . 30 . HN . . rr_1aqr 3
162 1 . . 1 1 30 30 CYS HA H . . . 1 1 31 31 ASN H H . . . . . 1.8 1.8 2.7 . . . . . A . 30 CYS HA . . A . 31 ASN H . . . 30 . HA . . . . . 31 . HN . . rr_1aqr 3
163 1 . . 1 1 30 30 CYS H H . . . 1 1 31 31 ASN H H . . . . . 1.8 1.8 4.5 . . . . . A . 30 CYS H . . A . 31 ASN H . . . 30 . HN . . . . . 31 . HN . . rr_1aqr 3
164 1 . . 1 1 30 30 CYS HA H . . . 1 1 32 32 SER H H . . . . . 1.8 1.8 3.2 . . . . . A . 30 CYS HA . . A . 32 SER H . . . 30 . HA . . . . . 32 . HN . . rr_1aqr 3
165 1 . . 1 1 30 30 CYS HB3 H . . . 1 1 30 30 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 30 CYS H . . A . 30 CYS HB3 . . . 30 . HN . . . . . 30 . HB1 . . rr_1aqr 3
166 1 . . 1 1 30 30 CYS HB2 H . . . 1 1 30 30 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 30 CYS H . . A . 30 CYS HB2 . . . 30 . HN . . . . . 30 . HB2 . . rr_1aqr 3
167 1 . . 1 1 30 30 CYS HB2 H . . . 1 1 31 31 ASN H H . . . . . 1.8 1.8 4.5 . . . . . A . 30 CYS HB2 . . A . 31 ASN H . . . 30 . HB2 . . . . . 31 . HN . . rr_1aqr 3
168 1 . . 1 1 31 31 ASN H H . . . 1 1 32 32 SER H H . . . . . 1.8 1.8 2.7 . . . . . A . 31 ASN H . . A . 32 SER H . . . 31 . HN . . . . . 32 . HN . . rr_1aqr 3
169 1 OR . 1 1 32 32 SER H H . . . 1 1 31 31 ASN HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 31 ASN HB2 . . A . 32 SER H . . . 31 . HB# . . . . . 32 . HN . . rr_1aqr 3
169 2 OR . 1 1 32 32 SER H H . . . 1 1 31 31 ASN HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 31 ASN HB3 . . A . 32 SER H . . . 31 . HB# . . . . . 32 . HN . . rr_1aqr 3
170 1 OR . 1 1 31 31 ASN H H . . . 1 1 31 31 ASN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 31 ASN H . . A . 31 ASN HB2 . . . 31 . HN . . . . . 31 . HB# . . rr_1aqr 3
170 2 OR . 1 1 31 31 ASN H H . . . 1 1 31 31 ASN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 31 ASN H . . A . 31 ASN HB3 . . . 31 . HN . . . . . 31 . HB# . . rr_1aqr 3
171 1 OR . 1 1 31 31 ASN HB2 H . . . 1 1 31 31 ASN HD22 H . . . . . 1.8 1.8 4.7 . . . . . A . 31 ASN HD22 . . A . 31 ASN HB2 . . . 31 . HD2# . . . . . 31 . HB# . . rr_1aqr 3
171 2 OR . 1 1 31 31 ASN HB3 H . . . 1 1 31 31 ASN HD22 H . . . . . 1.8 1.8 4.7 . . . . . A . 31 ASN HD22 . . A . 31 ASN HB3 . . . 31 . HD2# . . . . . 31 . HB# . . rr_1aqr 3
171 3 OR . 1 1 31 31 ASN HD21 H . . . 1 1 31 31 ASN HB2 H . . . . . 1.8 1.8 4.7 . . . . . A . 31 ASN HD21 . . A . 31 ASN HB2 . . . 31 . HD2# . . . . . 31 . HB# . . rr_1aqr 3
171 4 OR . 1 1 31 31 ASN HB3 H . . . 1 1 31 31 ASN HD21 H . . . . . 1.8 1.8 4.7 . . . . . A . 31 ASN HD21 . . A . 31 ASN HB3 . . . 31 . HD2# . . . . . 31 . HB# . . rr_1aqr 3
172 1 . . 1 1 32 32 SER HA H . . . 1 1 33 33 ASP H H . . . . . 1.8 1.8 3.2 . . . . . A . 32 SER HA . . A . 33 ASP H . . . 32 . HA . . . . . 33 . HN . . rr_1aqr 3
173 1 OR . 1 1 32 32 SER H H . . . 1 1 32 32 SER HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 32 SER H . . A . 32 SER HB2 . . . 32 . HN . . . . . 32 . HB# . . rr_1aqr 3
173 2 OR . 1 1 32 32 SER H H . . . 1 1 32 32 SER HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 32 SER H . . A . 32 SER HB3 . . . 32 . HN . . . . . 32 . HB# . . rr_1aqr 3
174 1 . . 1 1 33 33 ASP HA H . . . 1 1 34 34 ASP H H . . . . . 1.8 1.8 3.2 . . . . . A . 33 ASP HA . . A . 34 ASP H . . . 33 . HA . . . . . 34 . HN . . rr_1aqr 3
175 1 OR . 1 1 34 34 ASP H H . . . 1 1 33 33 ASP HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 33 ASP HB2 . . A . 34 ASP H . . . 33 . HB# . . . . . 34 . HN . . rr_1aqr 3
175 2 OR . 1 1 34 34 ASP H H . . . 1 1 33 33 ASP HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 33 ASP HB3 . . A . 34 ASP H . . . 33 . HB# . . . . . 34 . HN . . rr_1aqr 3
176 1 OR . 1 1 33 33 ASP H H . . . 1 1 33 33 ASP HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 33 ASP H . . A . 33 ASP HB2 . . . 33 . HN . . . . . 33 . HB# . . rr_1aqr 3
176 2 OR . 1 1 33 33 ASP H H . . . 1 1 33 33 ASP HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 33 ASP H . . A . 33 ASP HB3 . . . 33 . HN . . . . . 33 . HB# . . rr_1aqr 3
177 1 . . 1 1 33 33 ASP HA H . . . 1 1 36 36 CYS HB3 H . . . . . 1.8 1.8 4.5 . . . . . A . 33 ASP HA . . A . 36 CYS HB3 . . . 33 . HA . . . . . 36 . HB1 . . rr_1aqr 3
178 1 . . 1 1 33 33 ASP HA H . . . 1 1 36 36 CYS HB2 H . . . . . 1.8 1.8 4.5 . . . . . A . 33 ASP HA . . A . 36 CYS HB2 . . . 33 . HA . . . . . 36 . HB2 . . rr_1aqr 3
179 1 . . 1 1 34 34 ASP HA H . . . 1 1 35 35 LYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 34 ASP HA . . A . 35 LYS H . . . 34 . HA . . . . . 35 . HN . . rr_1aqr 3
180 1 . . 1 1 34 34 ASP H H . . . 1 1 35 35 LYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 34 ASP H . . A . 35 LYS H . . . 34 . HN . . . . . 35 . HN . . rr_1aqr 3
181 1 OR . 1 1 35 35 LYS H H . . . 1 1 34 34 ASP HB2 H . . . . . 1.8 1.8 5.5 . . . . . A . 34 ASP HB2 . . A . 35 LYS H . . . 34 . HB# . . . . . 35 . HN . . rr_1aqr 3
181 2 OR . 1 1 35 35 LYS H H . . . 1 1 34 34 ASP HB3 H . . . . . 1.8 1.8 5.5 . . . . . A . 34 ASP HB3 . . A . 35 LYS H . . . 34 . HB# . . . . . 35 . HN . . rr_1aqr 3
182 1 . . 1 1 34 34 ASP HA H . . . 1 1 36 36 CYS H H . . . . . 1.8 1.8 3.6 . . . . . A . 34 ASP HA . . A . 36 CYS H . . . 34 . HA . . . . . 36 . HN . . rr_1aqr 3
183 1 . . 1 1 34 34 ASP H H . . . 1 1 36 36 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 34 ASP H . . A . 36 CYS H . . . 34 . HN . . . . . 36 . HN . . rr_1aqr 3
184 1 OR . 1 1 34 34 ASP H H . . . 1 1 34 34 ASP HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 34 ASP H . . A . 34 ASP HB2 . . . 34 . HN . . . . . 34 . HB# . . rr_1aqr 3
184 2 OR . 1 1 34 34 ASP H H . . . 1 1 34 34 ASP HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 34 ASP H . . A . 34 ASP HB3 . . . 34 . HN . . . . . 34 . HB# . . rr_1aqr 3
185 1 . . 1 1 36 36 CYS H H . . . 1 1 35 35 LYS HA H . . . . . 1.8 1.8 2.7 . . . . . A . 35 LYS HA . . A . 36 CYS H . . . 35 . HA . . . . . 36 . HN . . rr_1aqr 3
186 1 . . 1 1 35 35 LYS H H . . . 1 1 36 36 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 35 LYS H . . A . 36 CYS H . . . 35 . HN . . . . . 36 . HN . . rr_1aqr 3
187 1 OR . 1 1 36 36 CYS H H . . . 1 1 35 35 LYS HB2 H . . . . . 1.8 1.8 4.6 . . . . . A . 35 LYS HB2 . . A . 36 CYS H . . . 35 . HB# . . . . . 36 . HN . . rr_1aqr 3
187 2 OR . 1 1 36 36 CYS H H . . . 1 1 35 35 LYS HB3 H . . . . . 1.8 1.8 4.6 . . . . . A . 35 LYS HB3 . . A . 36 CYS H . . . 35 . HB# . . . . . 36 . HN . . rr_1aqr 3
188 1 OR . 1 1 35 35 LYS H H . . . 1 1 35 35 LYS HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 35 LYS H . . A . 35 LYS HB2 . . . 35 . HN . . . . . 35 . HB# . . rr_1aqr 3
188 2 OR . 1 1 35 35 LYS H H . . . 1 1 35 35 LYS HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 35 LYS H . . A . 35 LYS HB3 . . . 35 . HN . . . . . 35 . HB# . . rr_1aqr 3
189 1 OR . 1 1 35 35 LYS H H . . . 1 1 35 35 LYS HG2 H . . . . . 1.8 1.8 4.6 . . . . . A . 35 LYS H . . A . 35 LYS HG2 . . . 35 . HN . . . . . 35 . HG# . . rr_1aqr 3
189 2 OR . 1 1 35 35 LYS H H . . . 1 1 35 35 LYS HG3 H . . . . . 1.8 1.8 4.6 . . . . . A . 35 LYS H . . A . 35 LYS HG3 . . . 35 . HN . . . . . 35 . HG# . . rr_1aqr 3
190 1 . . 1 1 36 36 CYS HB3 H . . . 1 1 36 36 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 36 CYS H . . A . 36 CYS HB3 . . . 36 . HN . . . . . 36 . HB1 . . rr_1aqr 3
191 1 . . 1 1 36 36 CYS HB2 H . . . 1 1 36 36 CYS H H . . . . . 1.8 1.8 2.7 . . . . . A . 36 CYS H . . A . 36 CYS HB2 . . . 36 . HN . . . . . 36 . HB2 . . rr_1aqr 3
192 1 OR . 1 1 36 36 CYS HA H . . . 1 1 37 37 PRO HG2 H . . . . . 1.8 1.8 5.5 . . . . . A . 36 CYS HA . . A . 37 PRO HG2 . . . 36 . HA . . . . . 37 . HG# . . rr_1aqr 3
192 2 OR . 1 1 36 36 CYS HA H . . . 1 1 37 37 PRO HG3 H . . . . . 1.8 1.8 5.5 . . . . . A . 36 CYS HA . . A . 37 PRO HG3 . . . 36 . HA . . . . . 37 . HG# . . rr_1aqr 3
193 1 . . 1 1 37 37 PRO HA H . . . 1 1 38 38 CYS H H . . . . . 1.8 1.8 4.5 . . . . . A . 37 PRO HA . . A . 38 CYS H . . . 37 . HA . . . . . 38 . HN . . rr_1aqr 3
194 1 OR . 1 1 38 38 CYS H H . . . 1 1 37 37 PRO HD2 H . . . . . 1.8 1.8 4.2 . . . . . A . 37 PRO HD2 . . A . 38 CYS H . . . 37 . HD# . . . . . 38 . HN . . rr_1aqr 3
194 2 OR . 1 1 37 37 PRO HD3 H . . . 1 1 38 38 CYS H H . . . . . 1.8 1.8 4.2 . . . . . A . 37 PRO HD3 . . A . 38 CYS H . . . 37 . HD# . . . . . 38 . HN . . rr_1aqr 3
195 1 . . 1 1 38 38 CYS HA H . . . 1 1 39 39 GLY H H . . . . . 1.8 1.8 2.7 . . . . . A . 38 CYS HA . . A . 39 GLY H . . . 38 . HA . . . . . 39 . HN . . rr_1aqr 3
196 1 . . 1 1 38 38 CYS H H . . . 1 1 39 39 GLY H H . . . . . 1.8 1.8 4.5 . . . . . A . 38 CYS H . . A . 39 GLY H . . . 38 . HN . . . . . 39 . HN . . rr_1aqr 3
197 1 . . 1 1 39 39 GLY H H . . . 1 1 38 38 CYS HB2 H . . . . . 1.8 1.8 3.6 . . . . . A . 38 CYS HB2 . . A . 39 GLY H . . . 38 . HB2 . . . . . 39 . HN . . rr_1aqr 3
198 1 . . 1 1 38 38 CYS H H . . . 1 1 38 38 CYS HB3 H . . . . . 1.8 1.8 2.7 . . . . . A . 38 CYS H . . A . 38 CYS HB3 . . . 38 . HN . . . . . 38 . HB1 . . rr_1aqr 3
199 1 . . 1 1 38 38 CYS H H . . . 1 1 38 38 CYS HB2 H . . . . . 1.8 1.8 2.7 . . . . . A . 38 CYS H . . A . 38 CYS HB2 . . . 38 . HN . . . . . 38 . HB2 . . rr_1aqr 3
200 1 OR . 1 1 40 40 ASN H H . . . 1 1 39 39 GLY HA2 H . . . . . 1.8 1.8 4.2 . . . . . A . 39 GLY HA2 . . A . 40 ASN H . . . 39 . HA# . . . . . 40 . HN . . rr_1aqr 3
200 2 OR . 1 1 39 39 GLY HA3 H . . . 1 1 40 40 ASN H H . . . . . 1.8 1.8 4.2 . . . . . A . 39 GLY HA3 . . A . 40 ASN H . . . 39 . HA# . . . . . 40 . HN . . rr_1aqr 3
201 1 . . 1 1 39 39 GLY H H . . . 1 1 40 40 ASN H H . . . . . 1.8 1.8 3.2 . . . . . A . 39 GLY H . . A . 40 ASN H . . . 39 . HN . . . . . 40 . HN . . rr_1aqr 3
202 1 OR . 1 1 40 40 ASN H H . . . 1 1 40 40 ASN HD22 H . . . . . 1.8 1.8 5.5 . . . . . A . 40 ASN H . . A . 40 ASN HD22 . . . 40 . HN . . . . . 40 . HD2# . . rr_1aqr 3
202 2 OR . 1 1 40 40 ASN H H . . . 1 1 40 40 ASN HD21 H . . . . . 1.8 1.8 5.5 . . . . . A . 40 ASN H . . A . 40 ASN HD21 . . . 40 . HN . . . . . 40 . HD2# . . rr_1aqr 3
203 1 OR . 1 1 40 40 ASN H H . . . 1 1 40 40 ASN HB2 H . . . . . 1.8 1.8 4.2 . . . . . A . 40 ASN H . . A . 40 ASN HB2 . . . 40 . HN . . . . . 40 . HB# . . rr_1aqr 3
203 2 OR . 1 1 40 40 ASN H H . . . 1 1 40 40 ASN HB3 H . . . . . 1.8 1.8 4.2 . . . . . A . 40 ASN H . . A . 40 ASN HB3 . . . 40 . HN . . . . . 40 . HB# . . rr_1aqr 3
204 1 OR . 1 1 40 40 ASN HB2 H . . . 1 1 40 40 ASN HD22 H . . . . . 1.8 1.8 5.2 . . . . . A . 40 ASN HD22 . . A . 40 ASN HB2 . . . 40 . HD2# . . . . . 40 . HB# . . rr_1aqr 3
204 2 OR . 1 1 40 40 ASN HB3 H . . . 1 1 40 40 ASN HD22 H . . . . . 1.8 1.8 5.2 . . . . . A . 40 ASN HD22 . . A . 40 ASN HB3 . . . 40 . HD2# . . . . . 40 . HB# . . rr_1aqr 3
204 3 OR . 1 1 40 40 ASN HD21 H . . . 1 1 40 40 ASN HB2 H . . . . . 1.8 1.8 5.2 . . . . . A . 40 ASN HD21 . . A . 40 ASN HB2 . . . 40 . HD2# . . . . . 40 . HB# . . rr_1aqr 3
204 4 OR . 1 1 40 40 ASN HD21 H . . . 1 1 40 40 ASN HB3 H . . . . . 1.8 1.8 5.2 . . . . . A . 40 ASN HD21 . . A . 40 ASN HB3 . . . 40 . HD2# . . . . . 40 . HB# . . rr_1aqr 3
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1 "assign (resid 23 and name HB# )(resid 40 and name HD2# ) 1.8 0.0 3.4 ??" 137 1 137 79 rr_1aqr 3
2
;assign (resid 41 and name HA )(resid 42 and name HN ) 1.8 0.0 2.7
assign (resid 41 and name HN )(resid 42 and name HN ) 1.8 0.0 2.7
assign (resid 42 and name HA )(resid 43 and name HN ) 1.8 0.0 0.9
assign (resid 42 and name HN )(resid 43 and name HN ) 1.8 0.0 2.7
assign (resid 42 and name HB# )(resid 43 and name HN ) 1.8 0.0 2.4
assign (resid 42 and name HA )(resid 44 and name HN ) 1.8 0.0 2.7
assign (resid 45 and name HB )(resid 46 and name HN ) 1.8 0.0 2.7
assign (resid 46 and name HA )(resid 47 and name HN ) 1.8 0.0 2.7
;
207 1 214 76 rr_1aqr 3
stop_
save_
save_CNS/XPLOR_distance_constraints_6
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_6
_Gen_dist_constraint_list.Entry_ID rr_1aqr
_Gen_dist_constraint_list.ID 3
_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 6
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_1aqr 4
stop_
loop_
_Gen_dist_constraint_comment_org.ID
_Gen_dist_constraint_comment_org.Comment_text
_Gen_dist_constraint_comment_org.Comment_begin_line
_Gen_dist_constraint_comment_org.Comment_begin_column
_Gen_dist_constraint_comment_org.Comment_end_line
_Gen_dist_constraint_comment_org.Comment_end_column
_Gen_dist_constraint_comment_org.Entry_ID
_Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID
1 "assign (resid 20 and name CU )(resid 9 and name CU ) 1.9 0.0 18.0" 6 1 6 77 rr_1aqr 4
2
;assign (resid 30 and name CU )(resid 14 and name CU ) 1.9 0.0 18.0
assign (resid 30 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
;
8 1 9 77 rr_1aqr 4
3
;assign (resid 26 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
assign (resid 26 and name CU )(resid 38 and name CU ) 1.9 0.0 18.0
assign (resid 26 and name CU )(resid 9 and name CU ) 1.9 0.0 18.0
assign (resid 14 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
assign (resid 14 and name CU )(resid 38 and name CU ) 1.9 0.0 18.0
;
13 1 17 78 rr_1aqr 4
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 6 1 1 "Not handling restraint 1, item 1, resonance(s) ' .20.CU' (nmrStar names),' .30.CU' (nmrStar names) not linked" rr_1aqr 4
2 6 2 1 "Not handling restraint 2, item 1, resonance(s) ' .20.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
3 6 3 1 "Not handling restraint 3, item 1, resonance(s) ' .20.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 4
4 6 4 1 "Not handling restraint 4, item 1, resonance(s) ' .20.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
5 6 5 1 "Not handling restraint 5, item 1, resonance(s) ' .20.CU' (nmrStar names),' .38.CU' (nmrStar names) not linked" rr_1aqr 4
6 6 6 1 "Not handling restraint 6, item 1, resonance(s) ' .30.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
7 6 7 1 "Not handling restraint 7, item 1, resonance(s) ' .30.CU' (nmrStar names),' .38.CU' (nmrStar names) not linked" rr_1aqr 4
8 6 8 1 "Not handling restraint 8, item 1, resonance(s) ' .30.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 4
9 6 9 1 "Not handling restraint 9, item 1, resonance(s) ' .14.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
10 6 10 1 "Not handling restraint 10, item 1, resonance(s) ' .9.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 4
11 6 11 1 "Not handling restraint 11, item 1, resonance(s) ' .38.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
12 6 12 1 "Not handling restraint 12, item 1, resonance(s) ' .9.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
13 6 13 1 "Not handling restraint 13, item 1, resonance(s) ' .38.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 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_1aqr
_Distance_constraint_list.ID 1
_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 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_1aqr 1
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1
;assign (resid 49 and name CU )(resid 14 and name SG ) 2.25 0.0 0.2
assign (resid 50 and name CU )(resid 26 and name SG ) 2.25 0.0 0.2
;
4 1 5 77 rr_1aqr 1
stop_
loop_
_Dist_constraint_conv_err.ID
_Dist_constraint_conv_err.Dist_constraint_parse_file_ID
_Dist_constraint_conv_err.Parse_file_constraint_ID
_Dist_constraint_conv_err.Conv_error_type
_Dist_constraint_conv_err.Conv_error_note
_Dist_constraint_conv_err.Entry_ID
_Dist_constraint_conv_err.Distance_constraint_list_ID
1 2 1 1 "Not handling restraint 1, item 1, resonance(s) ' .20.CU' (nmrStar names) not linked" rr_1aqr 1
2 2 2 1 "Not handling restraint 2, item 1, resonance(s) ' .30.CU' (nmrStar names) not linked" rr_1aqr 1
3 2 3 1 "Not handling restraint 3, item 1, resonance(s) ' .38.CU' (nmrStar names) not linked" rr_1aqr 1
4 2 4 1 "Not handling restraint 4, item 1, resonance(s) ' .9.CU' (nmrStar names) not linked" rr_1aqr 1
5 2 5 1 "Not handling restraint 5, item 1, resonance(s) ' .9.CU' (nmrStar names) not linked" rr_1aqr 1
6 2 6 1 "Not handling restraint 6, item 1, resonance(s) ' .14.CU' (nmrStar names) not linked" rr_1aqr 1
7 2 7 1 "Not handling restraint 7, item 1, resonance(s) ' .14.CU' (nmrStar names) not linked" rr_1aqr 1
8 2 8 1 "Not handling restraint 8, item 1, resonance(s) ' .26.CU' (nmrStar names) not linked" rr_1aqr 1
9 2 9 1 "Not handling restraint 9, item 1, resonance(s) ' .26.CU' (nmrStar names) not linked" rr_1aqr 1
10 2 10 1 "Not handling restraint 10, item 1, resonance(s) ' .36.CU' (nmrStar names) not linked" rr_1aqr 1
11 2 11 1 "Not handling restraint 11, item 1, resonance(s) ' .36.CU' (nmrStar names) not linked" rr_1aqr 1
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_1aqr
_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 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_1aqr 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_1aqr 2
2 1 . . . rr_1aqr 2
3 1 . . . rr_1aqr 2
4 1 . . . rr_1aqr 2
5 1 . . . rr_1aqr 2
6 1 . . . rr_1aqr 2
7 1 . . . rr_1aqr 2
8 1 . . . rr_1aqr 2
9 1 . . . rr_1aqr 2
10 1 . . . rr_1aqr 2
11 1 . . . rr_1aqr 2
12 1 . . . rr_1aqr 2
13 1 . . . rr_1aqr 2
14 1 . . . rr_1aqr 2
15 1 . . . rr_1aqr 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 7 7 CYS SG S . . . . 7 . SG rr_1aqr 2
1 1 . 2 . 1 1 20 20 CYS SG S . . . . 20 . SG rr_1aqr 2
2 1 . 1 . 1 1 7 7 CYS SG S . . . . 7 . SG rr_1aqr 2
2 1 . 2 . 1 1 9 9 CYS SG S . . . . 9 . SG rr_1aqr 2
3 1 . 1 . 1 1 9 9 CYS SG S . . . . 9 . SG rr_1aqr 2
3 1 . 2 . 1 1 24 24 CYS SG S . . . . 24 . SG rr_1aqr 2
4 1 . 1 . 1 1 7 7 CYS SG S . . . . 7 . SG rr_1aqr 2
4 1 . 2 . 1 1 24 24 CYS SG S . . . . 24 . SG rr_1aqr 2
5 1 . 1 . 1 1 24 24 CYS SG S . . . . 24 . SG rr_1aqr 2
5 1 . 2 . 1 1 38 38 CYS SG S . . . . 38 . SG rr_1aqr 2
6 1 . 1 . 1 1 38 38 CYS SG S . . . . 38 . SG rr_1aqr 2
6 1 . 2 . 1 1 14 14 CYS SG S . . . . 14 . SG rr_1aqr 2
7 1 . 1 . 1 1 14 14 CYS SG S . . . . 14 . SG rr_1aqr 2
7 1 . 2 . 1 1 36 36 CYS SG S . . . . 36 . SG rr_1aqr 2
8 1 . 1 . 1 1 11 11 CYS SG S . . . . 11 . SG rr_1aqr 2
8 1 . 2 . 1 1 14 14 CYS SG S . . . . 14 . SG rr_1aqr 2
9 1 . 1 . 1 1 11 11 CYS SG S . . . . 11 . SG rr_1aqr 2
9 1 . 2 . 1 1 30 30 CYS SG S . . . . 30 . SG rr_1aqr 2
10 1 . 1 . 1 1 11 11 CYS SG S . . . . 11 . SG rr_1aqr 2
10 1 . 2 . 1 1 36 36 CYS SG S . . . . 36 . SG rr_1aqr 2
11 1 . 1 . 1 1 30 30 CYS SG S . . . . 30 . SG rr_1aqr 2
11 1 . 2 . 1 1 26 26 CYS SG S . . . . 26 . SG rr_1aqr 2
12 1 . 1 . 1 1 30 30 CYS SG S . . . . 30 . SG rr_1aqr 2
12 1 . 2 . 1 1 36 36 CYS SG S . . . . 36 . SG rr_1aqr 2
13 1 . 1 . 1 1 26 26 CYS SG S . . . . 26 . SG rr_1aqr 2
13 1 . 2 . 1 1 38 38 CYS SG S . . . . 38 . SG rr_1aqr 2
14 1 . 1 . 1 1 26 26 CYS SG S . . . . 26 . SG rr_1aqr 2
14 1 . 2 . 1 1 36 36 CYS SG S . . . . 36 . SG rr_1aqr 2
15 1 . 1 . 1 1 26 26 CYS SG S . . . . 26 . SG rr_1aqr 2
15 1 . 2 . 1 1 24 24 CYS SG S . . . . 24 . SG rr_1aqr 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 . . . . . . 4.5 4.5 4.5 rr_1aqr 2
2 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
3 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
4 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
5 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
6 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
7 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
8 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
9 1 . . . . . . 4.5 4.5 4.5 rr_1aqr 2
10 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
11 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
12 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
13 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
14 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
15 1 . . . . . . 3.9 3.4 4.4 rr_1aqr 2
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 t? 1 76 1 79 rr_1aqr 2
2 t? 9 76 9 79 rr_1aqr 2
stop_
loop_
_Dist_constraint_conv_err.ID
_Dist_constraint_conv_err.Dist_constraint_parse_file_ID
_Dist_constraint_conv_err.Parse_file_constraint_ID
_Dist_constraint_conv_err.Conv_error_type
_Dist_constraint_conv_err.Conv_error_note
_Dist_constraint_conv_err.Entry_ID
_Dist_constraint_conv_err.Distance_constraint_list_ID
1 4 16 1 "Not handling restraint 16, item 1, resonance(s) ' .20.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 2
2 4 17 1 "Not handling restraint 17, item 1, resonance(s) ' .9.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 2
3 4 18 1 "Not handling restraint 18, item 1, resonance(s) ' .38.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 2
4 4 19 1 "Not handling restraint 19, item 1, resonance(s) ' .38.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 2
5 4 20 1 "Not handling restraint 20, item 1, resonance(s) ' .30.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 2
6 4 21 1 "Not handling restraint 21, item 1, resonance(s) ' .30.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
7 4 22 1 "Not handling restraint 22, item 1, resonance(s) ' .14.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
8 4 23 1 "Not handling restraint 23, item 1, resonance(s) ' .26.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 2
stop_
save_
save_CNS/XPLOR_distance_constraints_7_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_7_1
_Distance_constraint_list.Entry_ID rr_1aqr
_Distance_constraint_list.ID 4
_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 7
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_1aqr 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 . . . rr_1aqr 3
2 1 . . . rr_1aqr 3
3 1 2 . OR rr_1aqr 3
3 2 . 3 . rr_1aqr 3
3 3 . 4 . rr_1aqr 3
3 4 . 5 . rr_1aqr 3
3 5 . . . rr_1aqr 3
4 1 . . . rr_1aqr 3
5 1 . . . rr_1aqr 3
6 1 2 . OR rr_1aqr 3
6 2 . 3 . rr_1aqr 3
6 3 . . . rr_1aqr 3
7 1 2 . OR rr_1aqr 3
7 2 . 3 . rr_1aqr 3
7 3 . . . rr_1aqr 3
8 1 2 . OR rr_1aqr 3
8 2 . 3 . rr_1aqr 3
8 3 . . . rr_1aqr 3
9 1 . . . rr_1aqr 3
10 1 . . . rr_1aqr 3
11 1 2 . OR rr_1aqr 3
11 2 . 3 . rr_1aqr 3
11 3 . . . rr_1aqr 3
12 1 . . . rr_1aqr 3
13 1 2 . OR rr_1aqr 3
13 2 . 3 . rr_1aqr 3
13 3 . . . rr_1aqr 3
14 1 2 . OR rr_1aqr 3
14 2 . 3 . rr_1aqr 3
14 3 . . . rr_1aqr 3
15 1 . . . rr_1aqr 3
16 1 . . . rr_1aqr 3
17 1 . . . rr_1aqr 3
18 1 . . . rr_1aqr 3
19 1 . . . rr_1aqr 3
20 1 . . . rr_1aqr 3
21 1 . . . rr_1aqr 3
22 1 . . . rr_1aqr 3
23 1 2 . OR rr_1aqr 3
23 2 . 3 . rr_1aqr 3
23 3 . . . rr_1aqr 3
24 1 2 . OR rr_1aqr 3
24 2 . 3 . rr_1aqr 3
24 3 . . . rr_1aqr 3
25 1 . . . rr_1aqr 3
26 1 . . . rr_1aqr 3
27 1 2 . OR rr_1aqr 3
27 2 . 3 . rr_1aqr 3
27 3 . . . rr_1aqr 3
28 1 . . . rr_1aqr 3
29 1 . . . rr_1aqr 3
30 1 . . . rr_1aqr 3
31 1 . . . rr_1aqr 3
32 1 . . . rr_1aqr 3
33 1 . . . rr_1aqr 3
34 1 . . . rr_1aqr 3
35 1 . . . rr_1aqr 3
36 1 . . . rr_1aqr 3
37 1 . . . rr_1aqr 3
38 1 . . . rr_1aqr 3
39 1 2 . OR rr_1aqr 3
39 2 . 3 . rr_1aqr 3
39 3 . 4 . rr_1aqr 3
39 4 . 5 . rr_1aqr 3
39 5 . . . rr_1aqr 3
40 1 2 . OR rr_1aqr 3
40 2 . 3 . rr_1aqr 3
40 3 . . . rr_1aqr 3
41 1 2 . OR rr_1aqr 3
41 2 . 3 . rr_1aqr 3
41 3 . . . rr_1aqr 3
42 1 2 . OR rr_1aqr 3
42 2 . 3 . rr_1aqr 3
42 3 . 4 . rr_1aqr 3
42 4 . 5 . rr_1aqr 3
42 5 . . . rr_1aqr 3
43 1 . . . rr_1aqr 3
44 1 . . . rr_1aqr 3
45 1 . . . rr_1aqr 3
46 1 . . . rr_1aqr 3
47 1 . . . rr_1aqr 3
48 1 . . . rr_1aqr 3
49 1 . . . rr_1aqr 3
50 1 . . . rr_1aqr 3
51 1 . . . rr_1aqr 3
52 1 . . . rr_1aqr 3
53 1 . . . rr_1aqr 3
54 1 . . . rr_1aqr 3
55 1 . . . rr_1aqr 3
56 1 2 . OR rr_1aqr 3
56 2 . 3 . rr_1aqr 3
56 3 . . . rr_1aqr 3
57 1 2 . OR rr_1aqr 3
57 2 . 3 . rr_1aqr 3
57 3 . . . rr_1aqr 3
58 1 2 . OR rr_1aqr 3
58 2 . 3 . rr_1aqr 3
58 3 . . . rr_1aqr 3
59 1 2 . OR rr_1aqr 3
59 2 . 3 . rr_1aqr 3
59 3 . 4 . rr_1aqr 3
59 4 . 5 . rr_1aqr 3
59 5 . . . rr_1aqr 3
60 1 . . . rr_1aqr 3
61 1 . . . rr_1aqr 3
62 1 . . . rr_1aqr 3
63 1 . . . rr_1aqr 3
64 1 . . . rr_1aqr 3
65 1 . . . rr_1aqr 3
66 1 . . . rr_1aqr 3
67 1 . . . rr_1aqr 3
68 1 . . . rr_1aqr 3
69 1 . . . rr_1aqr 3
70 1 . . . rr_1aqr 3
71 1 . . . rr_1aqr 3
72 1 . . . rr_1aqr 3
73 1 2 . OR rr_1aqr 3
73 2 . 3 . rr_1aqr 3
73 3 . . . rr_1aqr 3
74 1 . . . rr_1aqr 3
75 1 . . . rr_1aqr 3
76 1 . . . rr_1aqr 3
77 1 . . . rr_1aqr 3
78 1 2 . OR rr_1aqr 3
78 2 . 3 . rr_1aqr 3
78 3 . . . rr_1aqr 3
79 1 . . . rr_1aqr 3
80 1 . . . rr_1aqr 3
81 1 2 . OR rr_1aqr 3
81 2 . 3 . rr_1aqr 3
81 3 . . . rr_1aqr 3
82 1 . . . rr_1aqr 3
83 1 . . . rr_1aqr 3
84 1 . . . rr_1aqr 3
85 1 . . . rr_1aqr 3
86 1 . . . rr_1aqr 3
87 1 . . . rr_1aqr 3
88 1 . . . rr_1aqr 3
89 1 2 . OR rr_1aqr 3
89 2 . 3 . rr_1aqr 3
89 3 . . . rr_1aqr 3
90 1 2 . OR rr_1aqr 3
90 2 . 3 . rr_1aqr 3
90 3 . . . rr_1aqr 3
91 1 2 . OR rr_1aqr 3
91 2 . 3 . rr_1aqr 3
91 3 . . . rr_1aqr 3
92 1 2 . OR rr_1aqr 3
92 2 . 3 . rr_1aqr 3
92 3 . 4 . rr_1aqr 3
92 4 . 5 . rr_1aqr 3
92 5 . . . rr_1aqr 3
93 1 . . . rr_1aqr 3
94 1 . . . rr_1aqr 3
95 1 . . . rr_1aqr 3
96 1 . . . rr_1aqr 3
97 1 2 . OR rr_1aqr 3
97 2 . 3 . rr_1aqr 3
97 3 . . . rr_1aqr 3
98 1 . . . rr_1aqr 3
99 1 . . . rr_1aqr 3
100 1 . . . rr_1aqr 3
101 1 2 . OR rr_1aqr 3
101 2 . 3 . rr_1aqr 3
101 3 . . . rr_1aqr 3
102 1 2 . OR rr_1aqr 3
102 2 . 3 . rr_1aqr 3
102 3 . . . rr_1aqr 3
103 1 . . . rr_1aqr 3
104 1 . . . rr_1aqr 3
105 1 2 . OR rr_1aqr 3
105 2 . 3 . rr_1aqr 3
105 3 . . . rr_1aqr 3
106 1 . . . rr_1aqr 3
107 1 2 . OR rr_1aqr 3
107 2 . 3 . rr_1aqr 3
107 3 . . . rr_1aqr 3
108 1 2 . OR rr_1aqr 3
108 2 . 3 . rr_1aqr 3
108 3 . 4 . rr_1aqr 3
108 4 . 5 . rr_1aqr 3
108 5 . . . rr_1aqr 3
109 1 . . . rr_1aqr 3
110 1 . . . rr_1aqr 3
111 1 2 . OR rr_1aqr 3
111 2 . 3 . rr_1aqr 3
111 3 . . . rr_1aqr 3
112 1 . . . rr_1aqr 3
113 1 . . . rr_1aqr 3
114 1 . . . rr_1aqr 3
115 1 . . . rr_1aqr 3
116 1 . . . rr_1aqr 3
117 1 . . . rr_1aqr 3
118 1 2 . OR rr_1aqr 3
118 2 . 3 . rr_1aqr 3
118 3 . . . rr_1aqr 3
119 1 . . . rr_1aqr 3
120 1 . . . rr_1aqr 3
121 1 2 . OR rr_1aqr 3
121 2 . 3 . rr_1aqr 3
121 3 . . . rr_1aqr 3
122 1 2 . OR rr_1aqr 3
122 2 . 3 . rr_1aqr 3
122 3 . 4 . rr_1aqr 3
122 4 . 5 . rr_1aqr 3
122 5 . . . rr_1aqr 3
123 1 2 . OR rr_1aqr 3
123 2 . 3 . rr_1aqr 3
123 3 . . . rr_1aqr 3
124 1 2 . OR rr_1aqr 3
124 2 . 3 . rr_1aqr 3
124 3 . . . rr_1aqr 3
125 1 2 . OR rr_1aqr 3
125 2 . 3 . rr_1aqr 3
125 3 . . . rr_1aqr 3
126 1 2 . OR rr_1aqr 3
126 2 . 3 . rr_1aqr 3
126 3 . 4 . rr_1aqr 3
126 4 . 5 . rr_1aqr 3
126 5 . . . rr_1aqr 3
127 1 . . . rr_1aqr 3
128 1 . . . rr_1aqr 3
129 1 2 . OR rr_1aqr 3
129 2 . 3 . rr_1aqr 3
129 3 . . . rr_1aqr 3
130 1 2 . OR rr_1aqr 3
130 2 . 3 . rr_1aqr 3
130 3 . . . rr_1aqr 3
131 1 2 . OR rr_1aqr 3
131 2 . 3 . rr_1aqr 3
131 3 . . . rr_1aqr 3
132 1 . . . rr_1aqr 3
133 1 . . . rr_1aqr 3
134 1 2 . OR rr_1aqr 3
134 2 . 3 . rr_1aqr 3
134 3 . . . rr_1aqr 3
135 1 2 . OR rr_1aqr 3
135 2 . 3 . rr_1aqr 3
135 3 . . . rr_1aqr 3
136 1 . . . rr_1aqr 3
137 1 . . . rr_1aqr 3
138 1 . . . rr_1aqr 3
139 1 . . . rr_1aqr 3
140 1 . . . rr_1aqr 3
141 1 . . . rr_1aqr 3
142 1 . . . rr_1aqr 3
143 1 . . . rr_1aqr 3
144 1 . . . rr_1aqr 3
145 1 . . . rr_1aqr 3
146 1 2 . OR rr_1aqr 3
146 2 . 3 . rr_1aqr 3
146 3 . . . rr_1aqr 3
147 1 . . . rr_1aqr 3
148 1 . . . rr_1aqr 3
149 1 2 . OR rr_1aqr 3
149 2 . 3 . rr_1aqr 3
149 3 . . . rr_1aqr 3
150 1 . . . rr_1aqr 3
151 1 2 . OR rr_1aqr 3
151 2 . 3 . rr_1aqr 3
151 3 . . . rr_1aqr 3
152 1 2 . OR rr_1aqr 3
152 2 . 3 . rr_1aqr 3
152 3 . . . rr_1aqr 3
153 1 2 . OR rr_1aqr 3
153 2 . 3 . rr_1aqr 3
153 3 . . . rr_1aqr 3
154 1 . . . rr_1aqr 3
155 1 . . . rr_1aqr 3
156 1 . . . rr_1aqr 3
157 1 . . . rr_1aqr 3
158 1 . . . rr_1aqr 3
159 1 . . . rr_1aqr 3
160 1 2 . OR rr_1aqr 3
160 2 . 3 . rr_1aqr 3
160 3 . . . rr_1aqr 3
161 1 . . . rr_1aqr 3
162 1 . . . rr_1aqr 3
163 1 . . . rr_1aqr 3
164 1 . . . rr_1aqr 3
165 1 . . . rr_1aqr 3
166 1 . . . rr_1aqr 3
167 1 . . . rr_1aqr 3
168 1 . . . rr_1aqr 3
169 1 2 . OR rr_1aqr 3
169 2 . 3 . rr_1aqr 3
169 3 . . . rr_1aqr 3
170 1 2 . OR rr_1aqr 3
170 2 . 3 . rr_1aqr 3
170 3 . . . rr_1aqr 3
171 1 2 . OR rr_1aqr 3
171 2 . 3 . rr_1aqr 3
171 3 . 4 . rr_1aqr 3
171 4 . 5 . rr_1aqr 3
171 5 . . . rr_1aqr 3
172 1 . . . rr_1aqr 3
173 1 2 . OR rr_1aqr 3
173 2 . 3 . rr_1aqr 3
173 3 . . . rr_1aqr 3
174 1 . . . rr_1aqr 3
175 1 2 . OR rr_1aqr 3
175 2 . 3 . rr_1aqr 3
175 3 . . . rr_1aqr 3
176 1 2 . OR rr_1aqr 3
176 2 . 3 . rr_1aqr 3
176 3 . . . rr_1aqr 3
177 1 . . . rr_1aqr 3
178 1 . . . rr_1aqr 3
179 1 . . . rr_1aqr 3
180 1 . . . rr_1aqr 3
181 1 2 . OR rr_1aqr 3
181 2 . 3 . rr_1aqr 3
181 3 . . . rr_1aqr 3
182 1 . . . rr_1aqr 3
183 1 . . . rr_1aqr 3
184 1 2 . OR rr_1aqr 3
184 2 . 3 . rr_1aqr 3
184 3 . . . rr_1aqr 3
185 1 . . . rr_1aqr 3
186 1 . . . rr_1aqr 3
187 1 2 . OR rr_1aqr 3
187 2 . 3 . rr_1aqr 3
187 3 . . . rr_1aqr 3
188 1 2 . OR rr_1aqr 3
188 2 . 3 . rr_1aqr 3
188 3 . . . rr_1aqr 3
189 1 2 . OR rr_1aqr 3
189 2 . 3 . rr_1aqr 3
189 3 . . . rr_1aqr 3
190 1 . . . rr_1aqr 3
191 1 . . . rr_1aqr 3
192 1 2 . OR rr_1aqr 3
192 2 . 3 . rr_1aqr 3
192 3 . . . rr_1aqr 3
193 1 . . . rr_1aqr 3
194 1 2 . OR rr_1aqr 3
194 2 . 3 . rr_1aqr 3
194 3 . . . rr_1aqr 3
195 1 . . . rr_1aqr 3
196 1 . . . rr_1aqr 3
197 1 . . . rr_1aqr 3
198 1 . . . rr_1aqr 3
199 1 . . . rr_1aqr 3
200 1 2 . OR rr_1aqr 3
200 2 . 3 . rr_1aqr 3
200 3 . . . rr_1aqr 3
201 1 . . . rr_1aqr 3
202 1 2 . OR rr_1aqr 3
202 2 . 3 . rr_1aqr 3
202 3 . . . rr_1aqr 3
203 1 2 . OR rr_1aqr 3
203 2 . 3 . rr_1aqr 3
203 3 . . . rr_1aqr 3
204 1 2 . OR rr_1aqr 3
204 2 . 3 . rr_1aqr 3
204 3 . 4 . rr_1aqr 3
204 4 . 5 . rr_1aqr 3
204 5 . . . rr_1aqr 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 1 . 1 . 1 1 1 1 GLN HA H . . . . 1 . HA rr_1aqr 3
1 1 . 2 . 1 1 2 2 ASN H H . . . . 2 . HN rr_1aqr 3
2 1 . 1 . 1 1 2 2 ASN HA H . . . . 2 . HA rr_1aqr 3
2 1 . 2 . 1 1 3 3 GLU H H . . . . 3 . HN rr_1aqr 3
3 2 . 1 . 1 1 2 2 ASN HD22 H . . . . 2 . HD2# rr_1aqr 3
3 2 . 2 . 1 1 2 2 ASN HB3 H . . . . 2 . HB# rr_1aqr 3
3 3 . 1 . 1 1 2 2 ASN HD22 H . . . . 2 . HD2# rr_1aqr 3
3 3 . 2 . 1 1 2 2 ASN HB2 H . . . . 2 . HB# rr_1aqr 3
3 4 . 1 . 1 1 2 2 ASN HD21 H . . . . 2 . HD2# rr_1aqr 3
3 4 . 2 . 1 1 2 2 ASN HB2 H . . . . 2 . HB# rr_1aqr 3
3 5 . 1 . 1 1 2 2 ASN HD21 H . . . . 2 . HD2# rr_1aqr 3
3 5 . 2 . 1 1 2 2 ASN HB3 H . . . . 2 . HB# rr_1aqr 3
4 1 . 1 . 1 1 3 3 GLU HA H . . . . 3 . HA rr_1aqr 3
4 1 . 2 . 1 1 4 4 GLY H H . . . . 4 . HN rr_1aqr 3
5 1 . 1 . 1 1 3 3 GLU H H . . . . 3 . HN rr_1aqr 3
5 1 . 2 . 1 1 4 4 GLY H H . . . . 4 . HN rr_1aqr 3
6 2 . 1 . 1 1 3 3 GLU HB2 H . . . . 3 . HB# rr_1aqr 3
6 2 . 2 . 1 1 4 4 GLY H H . . . . 4 . HN rr_1aqr 3
6 3 . 1 . 1 1 3 3 GLU HB3 H . . . . 3 . HB# rr_1aqr 3
6 3 . 2 . 1 1 4 4 GLY H H . . . . 4 . HN rr_1aqr 3
7 2 . 1 . 1 1 3 3 GLU H H . . . . 3 . HN rr_1aqr 3
7 2 . 2 . 1 1 3 3 GLU HB2 H . . . . 3 . HB# rr_1aqr 3
7 3 . 1 . 1 1 3 3 GLU H H . . . . 3 . HN rr_1aqr 3
7 3 . 2 . 1 1 3 3 GLU HB3 H . . . . 3 . HB# rr_1aqr 3
8 2 . 1 . 1 1 4 4 GLY HA2 H . . . . 4 . HA# rr_1aqr 3
8 2 . 2 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
8 3 . 1 . 1 1 4 4 GLY HA3 H . . . . 4 . HA# rr_1aqr 3
8 3 . 2 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
9 1 . 1 . 1 1 5 5 HIS HA H . . . . 5 . HA rr_1aqr 3
9 1 . 2 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
10 1 . 1 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
10 1 . 2 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
11 2 . 1 . 1 1 5 5 HIS HB2 H . . . . 5 . HB# rr_1aqr 3
11 2 . 2 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
11 3 . 1 . 1 1 5 5 HIS HB3 H . . . . 5 . HB# rr_1aqr 3
11 3 . 2 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
12 1 . 1 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
12 1 . 2 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
13 2 . 1 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
13 2 . 2 . 1 1 5 5 HIS HB2 H . . . . 5 . HB# rr_1aqr 3
13 3 . 1 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
13 3 . 2 . 1 1 5 5 HIS HB3 H . . . . 5 . HB# rr_1aqr 3
14 2 . 1 . 1 1 5 5 HIS HD2 H . . . . 5 . HD2 rr_1aqr 3
14 2 . 2 . 1 1 5 5 HIS HB2 H . . . . 5 . HB# rr_1aqr 3
14 3 . 1 . 1 1 5 5 HIS HD2 H . . . . 5 . HD2 rr_1aqr 3
14 3 . 2 . 1 1 5 5 HIS HB3 H . . . . 5 . HB# rr_1aqr 3
15 1 . 1 . 1 1 5 5 HIS HE1 H . . . . 5 . HE1 rr_1aqr 3
15 1 . 2 . 1 1 24 24 CYS HB3 H . . . . 24 . HB1 rr_1aqr 3
16 1 . 1 . 1 1 5 5 HIS HE1 H . . . . 5 . HE1 rr_1aqr 3
16 1 . 2 . 1 1 26 26 CYS HB2 H . . . . 26 . HB2 rr_1aqr 3
17 1 . 1 . 1 1 5 5 HIS H H . . . . 5 . HN rr_1aqr 3
17 1 . 2 . 1 1 5 5 HIS HD2 H . . . . 5 . HD2 rr_1aqr 3
18 1 . 1 . 1 1 5 5 HIS HD2 H . . . . 5 . HD2 rr_1aqr 3
18 1 . 2 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
19 1 . 1 . 1 1 5 5 HIS HE1 H . . . . 5 . HE1 rr_1aqr 3
19 1 . 2 . 1 1 25 25 SER HA H . . . . 25 . HA rr_1aqr 3
20 1 . 1 . 1 1 5 5 HIS HD2 H . . . . 5 . HD2 rr_1aqr 3
20 1 . 2 . 1 1 25 25 SER HA H . . . . 25 . HA rr_1aqr 3
21 1 . 1 . 1 1 5 5 HIS HE1 H . . . . 5 . HE1 rr_1aqr 3
21 1 . 2 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
22 1 . 1 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
22 1 . 2 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
23 2 . 1 . 1 1 6 6 GLU HB2 H . . . . 6 . HB# rr_1aqr 3
23 2 . 2 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
23 3 . 1 . 1 1 6 6 GLU HB3 H . . . . 6 . HB# rr_1aqr 3
23 3 . 2 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
24 2 . 1 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
24 2 . 2 . 1 1 6 6 GLU HB2 H . . . . 6 . HB# rr_1aqr 3
24 3 . 1 . 1 1 6 6 GLU H H . . . . 6 . HN rr_1aqr 3
24 3 . 2 . 1 1 6 6 GLU HB3 H . . . . 6 . HB# rr_1aqr 3
25 1 . 1 . 1 1 7 7 CYS HA H . . . . 7 . HA rr_1aqr 3
25 1 . 2 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
26 1 . 1 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
26 1 . 2 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
27 2 . 1 . 1 1 7 7 CYS HB3 H . . . . 7 . HB# rr_1aqr 3
27 2 . 2 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
27 3 . 1 . 1 1 7 7 CYS HB2 H . . . . 7 . HB# rr_1aqr 3
27 3 . 2 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
28 1 . 1 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
28 1 . 2 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
29 1 . 1 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
29 1 . 2 . 1 1 7 7 CYS HB3 H . . . . 7 . HB1 rr_1aqr 3
30 1 . 1 . 1 1 7 7 CYS H H . . . . 7 . HN rr_1aqr 3
30 1 . 2 . 1 1 7 7 CYS HB2 H . . . . 7 . HB2 rr_1aqr 3
31 1 . 1 . 1 1 7 7 CYS HA H . . . . 7 . HA rr_1aqr 3
31 1 . 2 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
32 1 . 1 . 1 1 7 7 CYS HA H . . . . 7 . HA rr_1aqr 3
32 1 . 2 . 1 1 24 24 CYS HB3 H . . . . 24 . HB1 rr_1aqr 3
33 1 . 1 . 1 1 7 7 CYS HB3 H . . . . 7 . HB1 rr_1aqr 3
33 1 . 2 . 1 1 21 21 GLN HA H . . . . 21 . HA rr_1aqr 3
34 1 . 1 . 1 1 7 7 CYS HB2 H . . . . 7 . HB2 rr_1aqr 3
34 1 . 2 . 1 1 21 21 GLN HA H . . . . 21 . HA rr_1aqr 3
35 1 . 1 . 1 1 7 7 CYS HB3 H . . . . 7 . HB1 rr_1aqr 3
35 1 . 2 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
36 1 . 1 . 1 1 7 7 CYS HB2 H . . . . 7 . HB2 rr_1aqr 3
36 1 . 2 . 1 1 24 24 CYS HB3 H . . . . 24 . HB1 rr_1aqr 3
37 1 . 1 . 1 1 8 8 GLN HA H . . . . 8 . HA rr_1aqr 3
37 1 . 2 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
38 1 . 1 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
38 1 . 2 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
39 2 . 1 . 1 1 8 8 GLN HE21 H . . . . 8 . HE2# rr_1aqr 3
39 2 . 2 . 1 1 8 8 GLN HG2 H . . . . 8 . HG# rr_1aqr 3
39 3 . 1 . 1 1 8 8 GLN HE22 H . . . . 8 . HE2# rr_1aqr 3
39 3 . 2 . 1 1 8 8 GLN HG2 H . . . . 8 . HG# rr_1aqr 3
39 4 . 1 . 1 1 8 8 GLN HE22 H . . . . 8 . HE2# rr_1aqr 3
39 4 . 2 . 1 1 8 8 GLN HG3 H . . . . 8 . HG# rr_1aqr 3
39 5 . 1 . 1 1 8 8 GLN HE21 H . . . . 8 . HE2# rr_1aqr 3
39 5 . 2 . 1 1 8 8 GLN HG3 H . . . . 8 . HG# rr_1aqr 3
40 2 . 1 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
40 2 . 2 . 1 1 8 8 GLN HB2 H . . . . 8 . HB# rr_1aqr 3
40 3 . 1 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
40 3 . 2 . 1 1 8 8 GLN HB3 H . . . . 8 . HB# rr_1aqr 3
41 2 . 1 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
41 2 . 2 . 1 1 8 8 GLN HG2 H . . . . 8 . HG# rr_1aqr 3
41 3 . 1 . 1 1 8 8 GLN H H . . . . 8 . HN rr_1aqr 3
41 3 . 2 . 1 1 8 8 GLN HG3 H . . . . 8 . HG# rr_1aqr 3
42 2 . 1 . 1 1 8 8 GLN HE21 H . . . . 8 . HE2# rr_1aqr 3
42 2 . 2 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
42 3 . 1 . 1 1 8 8 GLN HE22 H . . . . 8 . HE2# rr_1aqr 3
42 3 . 2 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
42 4 . 1 . 1 1 8 8 GLN HE21 H . . . . 8 . HE2# rr_1aqr 3
42 4 . 2 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
42 5 . 1 . 1 1 8 8 GLN HE22 H . . . . 8 . HE2# rr_1aqr 3
42 5 . 2 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
43 1 . 1 . 1 1 9 9 CYS HA H . . . . 9 . HA rr_1aqr 3
43 1 . 2 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
44 1 . 1 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
44 1 . 2 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
45 1 . 1 . 1 1 9 9 CYS HB3 H . . . . 9 . HB1 rr_1aqr 3
45 1 . 2 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
46 1 . 1 . 1 1 9 9 CYS HA H . . . . 9 . HA rr_1aqr 3
46 1 . 2 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
47 1 . 1 . 1 1 9 9 CYS HB3 H . . . . 9 . HB1 rr_1aqr 3
47 1 . 2 . 1 1 14 14 CYS HB3 H . . . . 14 . HB1 rr_1aqr 3
48 1 . 1 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
48 1 . 2 . 1 1 9 9 CYS HB3 H . . . . 9 . HB1 rr_1aqr 3
49 1 . 1 . 1 1 9 9 CYS H H . . . . 9 . HN rr_1aqr 3
49 1 . 2 . 1 1 9 9 CYS HB2 H . . . . 9 . HB2 rr_1aqr 3
50 1 . 1 . 1 1 9 9 CYS HB3 H . . . . 9 . HB1 rr_1aqr 3
50 1 . 2 . 1 1 14 14 CYS HA H . . . . 14 . HA rr_1aqr 3
51 1 . 1 . 1 1 9 9 CYS HB3 H . . . . 9 . HB1 rr_1aqr 3
51 1 . 2 . 1 1 14 14 CYS HB2 H . . . . 14 . HB2 rr_1aqr 3
52 1 . 1 . 1 1 9 9 CYS HB2 H . . . . 9 . HB2 rr_1aqr 3
52 1 . 2 . 1 1 14 14 CYS HB2 H . . . . 14 . HB2 rr_1aqr 3
53 1 . 1 . 1 1 9 9 CYS HB2 H . . . . 9 . HB2 rr_1aqr 3
53 1 . 2 . 1 1 14 14 CYS HB3 H . . . . 14 . HB1 rr_1aqr 3
54 1 . 1 . 1 1 10 10 GLN HA H . . . . 10 . HA rr_1aqr 3
54 1 . 2 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
55 1 . 1 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
55 1 . 2 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
56 2 . 1 . 1 1 10 10 GLN HB2 H . . . . 10 . HB# rr_1aqr 3
56 2 . 2 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
56 3 . 1 . 1 1 10 10 GLN HB3 H . . . . 10 . HB# rr_1aqr 3
56 3 . 2 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
57 2 . 1 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
57 2 . 2 . 1 1 10 10 GLN HB2 H . . . . 10 . HB# rr_1aqr 3
57 3 . 1 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
57 3 . 2 . 1 1 10 10 GLN HB3 H . . . . 10 . HB# rr_1aqr 3
58 2 . 1 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
58 2 . 2 . 1 1 10 10 GLN HG2 H . . . . 10 . HG# rr_1aqr 3
58 3 . 1 . 1 1 10 10 GLN H H . . . . 10 . HN rr_1aqr 3
58 3 . 2 . 1 1 10 10 GLN HG3 H . . . . 10 . HG# rr_1aqr 3
59 2 . 1 . 1 1 10 10 GLN HE21 H . . . . 10 . HE2# rr_1aqr 3
59 2 . 2 . 1 1 10 10 GLN HG2 H . . . . 10 . HG# rr_1aqr 3
59 3 . 1 . 1 1 10 10 GLN HE22 H . . . . 10 . HE2# rr_1aqr 3
59 3 . 2 . 1 1 10 10 GLN HG2 H . . . . 10 . HG# rr_1aqr 3
59 4 . 1 . 1 1 10 10 GLN HE22 H . . . . 10 . HE2# rr_1aqr 3
59 4 . 2 . 1 1 10 10 GLN HG3 H . . . . 10 . HG# rr_1aqr 3
59 5 . 1 . 1 1 10 10 GLN HE21 H . . . . 10 . HE2# rr_1aqr 3
59 5 . 2 . 1 1 10 10 GLN HG3 H . . . . 10 . HG# rr_1aqr 3
60 1 . 1 . 1 1 11 11 CYS HA H . . . . 11 . HA rr_1aqr 3
60 1 . 2 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
61 1 . 1 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
61 1 . 2 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
62 1 . 1 . 1 1 11 11 CYS HA H . . . . 11 . HA rr_1aqr 3
62 1 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
63 1 . 1 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
63 1 . 2 . 1 1 11 11 CYS HB3 H . . . . 11 . HB1 rr_1aqr 3
64 1 . 1 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
64 1 . 2 . 1 1 11 11 CYS HB2 H . . . . 11 . HB2 rr_1aqr 3
65 1 . 1 . 1 1 11 11 CYS HB3 H . . . . 11 . HB1 rr_1aqr 3
65 1 . 2 . 1 1 33 33 ASP HA H . . . . 33 . HA rr_1aqr 3
66 1 . 1 . 1 1 11 11 CYS HB2 H . . . . 11 . HB2 rr_1aqr 3
66 1 . 2 . 1 1 33 33 ASP HA H . . . . 33 . HA rr_1aqr 3
67 1 . 1 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
67 1 . 2 . 1 1 14 14 CYS HB3 H . . . . 14 . HB1 rr_1aqr 3
68 1 . 1 . 1 1 11 11 CYS H H . . . . 11 . HN rr_1aqr 3
68 1 . 2 . 1 1 14 14 CYS HB2 H . . . . 14 . HB2 rr_1aqr 3
69 1 . 1 . 1 1 11 11 CYS HB3 H . . . . 11 . HB1 rr_1aqr 3
69 1 . 2 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
70 1 . 1 . 1 1 11 11 CYS HB2 H . . . . 11 . HB2 rr_1aqr 3
70 1 . 2 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
71 1 . 1 . 1 1 11 11 CYS HB3 H . . . . 11 . HB1 rr_1aqr 3
71 1 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
72 1 . 1 . 1 1 11 11 CYS HB2 H . . . . 11 . HB2 rr_1aqr 3
72 1 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
73 2 . 1 . 1 1 12 12 GLY HA2 H . . . . 12 . HA# rr_1aqr 3
73 2 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
73 3 . 1 . 1 1 12 12 GLY HA3 H . . . . 12 . HA# rr_1aqr 3
73 3 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
74 1 . 1 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
74 1 . 2 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
75 1 . 1 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
75 1 . 2 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
76 1 . 1 . 1 1 12 12 GLY H H . . . . 12 . HN rr_1aqr 3
76 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
77 1 . 1 . 1 1 13 13 SER HA H . . . . 13 . HA rr_1aqr 3
77 1 . 2 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
78 2 . 1 . 1 1 13 13 SER HB2 H . . . . 13 . HB# rr_1aqr 3
78 2 . 2 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
78 3 . 1 . 1 1 13 13 SER HB3 H . . . . 13 . HB# rr_1aqr 3
78 3 . 2 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
79 1 . 1 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
79 1 . 2 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
80 1 . 1 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
80 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
81 2 . 1 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
81 2 . 2 . 1 1 13 13 SER HB2 H . . . . 13 . HB# rr_1aqr 3
81 3 . 1 . 1 1 13 13 SER H H . . . . 13 . HN rr_1aqr 3
81 3 . 2 . 1 1 13 13 SER HB3 H . . . . 13 . HB# rr_1aqr 3
82 1 . 1 . 1 1 14 14 CYS HA H . . . . 14 . HA rr_1aqr 3
82 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
83 1 . 1 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
83 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
84 1 . 1 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
84 1 . 2 . 1 1 14 14 CYS HB3 H . . . . 14 . HB1 rr_1aqr 3
85 1 . 1 . 1 1 14 14 CYS H H . . . . 14 . HN rr_1aqr 3
85 1 . 2 . 1 1 14 14 CYS HB2 H . . . . 14 . HB2 rr_1aqr 3
86 1 . 1 . 1 1 14 14 CYS HB3 H . . . . 14 . HB1 rr_1aqr 3
86 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
87 1 . 1 . 1 1 14 14 CYS HB2 H . . . . 14 . HB2 rr_1aqr 3
87 1 . 2 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
88 1 . 1 . 1 1 15 15 LYS HA H . . . . 15 . HA rr_1aqr 3
88 1 . 2 . 1 1 16 16 ASN H H . . . . 16 . HN rr_1aqr 3
89 2 . 1 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
89 2 . 2 . 1 1 15 15 LYS HB2 H . . . . 15 . HB# rr_1aqr 3
89 3 . 1 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
89 3 . 2 . 1 1 15 15 LYS HB3 H . . . . 15 . HB# rr_1aqr 3
90 2 . 1 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
90 2 . 2 . 1 1 15 15 LYS HG2 H . . . . 15 . HG# rr_1aqr 3
90 3 . 1 . 1 1 15 15 LYS H H . . . . 15 . HN rr_1aqr 3
90 3 . 2 . 1 1 15 15 LYS HG3 H . . . . 15 . HG# rr_1aqr 3
91 2 . 1 . 1 1 16 16 ASN H H . . . . 16 . HN rr_1aqr 3
91 2 . 2 . 1 1 16 16 ASN HB2 H . . . . 16 . HB# rr_1aqr 3
91 3 . 1 . 1 1 16 16 ASN H H . . . . 16 . HN rr_1aqr 3
91 3 . 2 . 1 1 16 16 ASN HB3 H . . . . 16 . HB# rr_1aqr 3
92 2 . 1 . 1 1 16 16 ASN HD22 H . . . . 16 . HD2# rr_1aqr 3
92 2 . 2 . 1 1 16 16 ASN HB2 H . . . . 16 . HB# rr_1aqr 3
92 3 . 1 . 1 1 16 16 ASN HD22 H . . . . 16 . HD2# rr_1aqr 3
92 3 . 2 . 1 1 16 16 ASN HB3 H . . . . 16 . HB# rr_1aqr 3
92 4 . 1 . 1 1 16 16 ASN HD21 H . . . . 16 . HD2# rr_1aqr 3
92 4 . 2 . 1 1 16 16 ASN HB2 H . . . . 16 . HB# rr_1aqr 3
92 5 . 1 . 1 1 16 16 ASN HD21 H . . . . 16 . HD2# rr_1aqr 3
92 5 . 2 . 1 1 16 16 ASN HB3 H . . . . 16 . HB# rr_1aqr 3
93 1 . 1 . 1 1 17 17 ASN HA H . . . . 17 . HA rr_1aqr 3
93 1 . 2 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
94 1 . 1 . 1 1 17 17 ASN HA H . . . . 17 . HA rr_1aqr 3
94 1 . 2 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
95 1 . 1 . 1 1 18 18 GLU HA H . . . . 18 . HA rr_1aqr 3
95 1 . 2 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
96 1 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
96 1 . 2 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
97 2 . 1 . 1 1 18 18 GLU HB2 H . . . . 18 . HB# rr_1aqr 3
97 2 . 2 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
97 3 . 1 . 1 1 18 18 GLU HB3 H . . . . 18 . HB# rr_1aqr 3
97 3 . 2 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
98 1 . 1 . 1 1 18 18 GLU HA H . . . . 18 . HA rr_1aqr 3
98 1 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
99 1 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
99 1 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
100 1 . 1 . 1 1 18 18 GLU HA H . . . . 18 . HA rr_1aqr 3
100 1 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
101 2 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
101 2 . 2 . 1 1 18 18 GLU HB2 H . . . . 18 . HB# rr_1aqr 3
101 3 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
101 3 . 2 . 1 1 18 18 GLU HB3 H . . . . 18 . HB# rr_1aqr 3
102 2 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
102 2 . 2 . 1 1 18 18 GLU HG2 H . . . . 18 . HG# rr_1aqr 3
102 3 . 1 . 1 1 18 18 GLU H H . . . . 18 . HN rr_1aqr 3
102 3 . 2 . 1 1 18 18 GLU HG3 H . . . . 18 . HG# rr_1aqr 3
103 1 . 1 . 1 1 19 19 GLN HA H . . . . 19 . HA rr_1aqr 3
103 1 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
104 1 . 1 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
104 1 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
105 2 . 1 . 1 1 19 19 GLN HB2 H . . . . 19 . HB# rr_1aqr 3
105 2 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
105 3 . 1 . 1 1 19 19 GLN HB3 H . . . . 19 . HB# rr_1aqr 3
105 3 . 2 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
106 1 . 1 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
106 1 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
107 2 . 1 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
107 2 . 2 . 1 1 19 19 GLN HB2 H . . . . 19 . HB# rr_1aqr 3
107 3 . 1 . 1 1 19 19 GLN H H . . . . 19 . HN rr_1aqr 3
107 3 . 2 . 1 1 19 19 GLN HB3 H . . . . 19 . HB# rr_1aqr 3
108 2 . 1 . 1 1 19 19 GLN HE21 H . . . . 19 . HE2# rr_1aqr 3
108 2 . 2 . 1 1 19 19 GLN HG2 H . . . . 19 . HG# rr_1aqr 3
108 3 . 1 . 1 1 19 19 GLN HE22 H . . . . 19 . HE2# rr_1aqr 3
108 3 . 2 . 1 1 19 19 GLN HG2 H . . . . 19 . HG# rr_1aqr 3
108 4 . 1 . 1 1 19 19 GLN HE22 H . . . . 19 . HE2# rr_1aqr 3
108 4 . 2 . 1 1 19 19 GLN HG3 H . . . . 19 . HG# rr_1aqr 3
108 5 . 1 . 1 1 19 19 GLN HE21 H . . . . 19 . HE2# rr_1aqr 3
108 5 . 2 . 1 1 19 19 GLN HG3 H . . . . 19 . HG# rr_1aqr 3
109 1 . 1 . 1 1 20 20 CYS HA H . . . . 20 . HA rr_1aqr 3
109 1 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
110 1 . 1 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
110 1 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
111 2 . 1 . 1 1 20 20 CYS HB3 H . . . . 20 . HB# rr_1aqr 3
111 2 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
111 3 . 1 . 1 1 20 20 CYS HB2 H . . . . 20 . HB# rr_1aqr 3
111 3 . 2 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
112 1 . 1 . 1 1 20 20 CYS HA H . . . . 20 . HA rr_1aqr 3
112 1 . 2 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
113 1 . 1 . 1 1 20 20 CYS HB3 H . . . . 20 . HB1 rr_1aqr 3
113 1 . 2 . 1 1 24 24 CYS HA H . . . . 24 . HA rr_1aqr 3
114 1 . 1 . 1 1 20 20 CYS HB2 H . . . . 20 . HB2 rr_1aqr 3
114 1 . 2 . 1 1 24 24 CYS HA H . . . . 24 . HA rr_1aqr 3
115 1 . 1 . 1 1 20 20 CYS HB2 H . . . . 20 . HB2 rr_1aqr 3
115 1 . 2 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
116 1 . 1 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
116 1 . 2 . 1 1 20 20 CYS HB3 H . . . . 20 . HB1 rr_1aqr 3
117 1 . 1 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
117 1 . 2 . 1 1 20 20 CYS HB2 H . . . . 20 . HB2 rr_1aqr 3
118 2 . 1 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
118 2 . 2 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
118 3 . 1 . 1 1 20 20 CYS H H . . . . 20 . HN rr_1aqr 3
118 3 . 2 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
119 1 . 1 . 1 1 21 21 GLN HA H . . . . 21 . HA rr_1aqr 3
119 1 . 2 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
120 1 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
120 1 . 2 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
121 2 . 1 . 1 1 21 21 GLN HB2 H . . . . 21 . HB# rr_1aqr 3
121 2 . 2 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
121 3 . 1 . 1 1 21 21 GLN HB3 H . . . . 21 . HB# rr_1aqr 3
121 3 . 2 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
122 2 . 1 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
122 2 . 2 . 1 1 21 21 GLN HB2 H . . . . 21 . HB# rr_1aqr 3
122 3 . 1 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
122 3 . 2 . 1 1 21 21 GLN HB3 H . . . . 21 . HB# rr_1aqr 3
122 4 . 1 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
122 4 . 2 . 1 1 21 21 GLN HB2 H . . . . 21 . HB# rr_1aqr 3
122 5 . 1 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
122 5 . 2 . 1 1 21 21 GLN HB3 H . . . . 21 . HB# rr_1aqr 3
123 2 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
123 2 . 2 . 1 1 21 21 GLN HB2 H . . . . 21 . HB# rr_1aqr 3
123 3 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
123 3 . 2 . 1 1 21 21 GLN HB3 H . . . . 21 . HB# rr_1aqr 3
124 2 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
124 2 . 2 . 1 1 21 21 GLN HG2 H . . . . 21 . HG# rr_1aqr 3
124 3 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
124 3 . 2 . 1 1 21 21 GLN HG3 H . . . . 21 . HG# rr_1aqr 3
125 2 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
125 2 . 2 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
125 3 . 1 . 1 1 21 21 GLN H H . . . . 21 . HN rr_1aqr 3
125 3 . 2 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
126 2 . 1 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
126 2 . 2 . 1 1 21 21 GLN HG2 H . . . . 21 . HG# rr_1aqr 3
126 3 . 1 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
126 3 . 2 . 1 1 21 21 GLN HG2 H . . . . 21 . HG# rr_1aqr 3
126 4 . 1 . 1 1 21 21 GLN HE22 H . . . . 21 . HE2# rr_1aqr 3
126 4 . 2 . 1 1 21 21 GLN HG3 H . . . . 21 . HG# rr_1aqr 3
126 5 . 1 . 1 1 21 21 GLN HE21 H . . . . 21 . HE2# rr_1aqr 3
126 5 . 2 . 1 1 21 21 GLN HG3 H . . . . 21 . HG# rr_1aqr 3
127 1 . 1 . 1 1 22 22 LYS HA H . . . . 22 . HA rr_1aqr 3
127 1 . 2 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
128 1 . 1 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
128 1 . 2 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
129 2 . 1 . 1 1 22 22 LYS HB2 H . . . . 22 . HB# rr_1aqr 3
129 2 . 2 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
129 3 . 1 . 1 1 22 22 LYS HB3 H . . . . 22 . HB# rr_1aqr 3
129 3 . 2 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
130 2 . 1 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
130 2 . 2 . 1 1 22 22 LYS HB2 H . . . . 22 . HB# rr_1aqr 3
130 3 . 1 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
130 3 . 2 . 1 1 22 22 LYS HB3 H . . . . 22 . HB# rr_1aqr 3
131 2 . 1 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
131 2 . 2 . 1 1 22 22 LYS HG2 H . . . . 22 . HG# rr_1aqr 3
131 3 . 1 . 1 1 22 22 LYS H H . . . . 22 . HN rr_1aqr 3
131 3 . 2 . 1 1 22 22 LYS HG3 H . . . . 22 . HG# rr_1aqr 3
132 1 . 1 . 1 1 23 23 SER HA H . . . . 23 . HA rr_1aqr 3
132 1 . 2 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
133 1 . 1 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
133 1 . 2 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
134 2 . 1 . 1 1 23 23 SER HB2 H . . . . 23 . HB# rr_1aqr 3
134 2 . 2 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
134 3 . 1 . 1 1 23 23 SER HB3 H . . . . 23 . HB# rr_1aqr 3
134 3 . 2 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
135 2 . 1 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
135 2 . 2 . 1 1 23 23 SER HB2 H . . . . 23 . HB# rr_1aqr 3
135 3 . 1 . 1 1 23 23 SER H H . . . . 23 . HN rr_1aqr 3
135 3 . 2 . 1 1 23 23 SER HB3 H . . . . 23 . HB# rr_1aqr 3
136 1 . 1 . 1 1 24 24 CYS HA H . . . . 24 . HA rr_1aqr 3
136 1 . 2 . 1 1 25 25 SER H H . . . . 25 . HN rr_1aqr 3
137 1 . 1 . 1 1 24 24 CYS HA H . . . . 24 . HA rr_1aqr 3
137 1 . 2 . 1 1 26 26 CYS H H . . . . 26 . HN rr_1aqr 3
138 1 . 1 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
138 1 . 2 . 1 1 24 24 CYS HB3 H . . . . 24 . HB1 rr_1aqr 3
139 1 . 1 . 1 1 24 24 CYS H H . . . . 24 . HN rr_1aqr 3
139 1 . 2 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
140 1 . 1 . 1 1 24 24 CYS HB3 H . . . . 24 . HB1 rr_1aqr 3
140 1 . 2 . 1 1 25 25 SER H H . . . . 25 . HN rr_1aqr 3
141 1 . 1 . 1 1 24 24 CYS HB2 H . . . . 24 . HB2 rr_1aqr 3
141 1 . 2 . 1 1 25 25 SER H H . . . . 25 . HN rr_1aqr 3
142 1 . 1 . 1 1 25 25 SER HA H . . . . 25 . HA rr_1aqr 3
142 1 . 2 . 1 1 26 26 CYS H H . . . . 26 . HN rr_1aqr 3
143 1 . 1 . 1 1 25 25 SER H H . . . . 25 . HN rr_1aqr 3
143 1 . 2 . 1 1 26 26 CYS H H . . . . 26 . HN rr_1aqr 3
144 1 . 1 . 1 1 26 26 CYS HB3 H . . . . 26 . HB1 rr_1aqr 3
144 1 . 2 . 1 1 30 30 CYS HB3 H . . . . 30 . HB1 rr_1aqr 3
145 1 . 1 . 1 1 26 26 CYS HA H . . . . 26 . HA rr_1aqr 3
145 1 . 2 . 1 1 30 30 CYS HB2 H . . . . 30 . HB2 rr_1aqr 3
146 2 . 1 . 1 1 26 26 CYS HA H . . . . 26 . HA rr_1aqr 3
146 2 . 2 . 1 1 37 37 PRO HD2 H . . . . 37 . HD# rr_1aqr 3
146 3 . 1 . 1 1 26 26 CYS HA H . . . . 26 . HA rr_1aqr 3
146 3 . 2 . 1 1 37 37 PRO HD3 H . . . . 37 . HD# rr_1aqr 3
147 1 . 1 . 1 1 26 26 CYS H H . . . . 26 . HN rr_1aqr 3
147 1 . 2 . 1 1 26 26 CYS HB2 H . . . . 26 . HB2 rr_1aqr 3
148 1 . 1 . 1 1 26 26 CYS H H . . . . 26 . HN rr_1aqr 3
148 1 . 2 . 1 1 26 26 CYS HB3 H . . . . 26 . HB1 rr_1aqr 3
149 2 . 1 . 1 1 26 26 CYS HB3 H . . . . 26 . HB1 rr_1aqr 3
149 2 . 2 . 1 1 27 27 PRO HD2 H . . . . 27 . HD# rr_1aqr 3
149 3 . 1 . 1 1 26 26 CYS HB3 H . . . . 26 . HB1 rr_1aqr 3
149 3 . 2 . 1 1 27 27 PRO HD3 H . . . . 27 . HD# rr_1aqr 3
150 1 . 1 . 1 1 27 27 PRO HA H . . . . 27 . HA rr_1aqr 3
150 1 . 2 . 1 1 28 28 THR H H . . . . 28 . HN rr_1aqr 3
151 2 . 1 . 1 1 27 27 PRO HD2 H . . . . 27 . HD# rr_1aqr 3
151 2 . 2 . 1 1 30 30 CYS HA H . . . . 30 . HA rr_1aqr 3
151 3 . 1 . 1 1 27 27 PRO HD3 H . . . . 27 . HD# rr_1aqr 3
151 3 . 2 . 1 1 30 30 CYS HA H . . . . 30 . HA rr_1aqr 3
152 2 . 1 . 1 1 27 27 PRO HD2 H . . . . 27 . HD# rr_1aqr 3
152 2 . 2 . 1 1 30 30 CYS HB3 H . . . . 30 . HB1 rr_1aqr 3
152 3 . 1 . 1 1 27 27 PRO HD3 H . . . . 27 . HD# rr_1aqr 3
152 3 . 2 . 1 1 30 30 CYS HB3 H . . . . 30 . HB1 rr_1aqr 3
153 2 . 1 . 1 1 27 27 PRO HD2 H . . . . 27 . HD# rr_1aqr 3
153 2 . 2 . 1 1 30 30 CYS HB2 H . . . . 30 . HB2 rr_1aqr 3
153 3 . 1 . 1 1 27 27 PRO HD3 H . . . . 27 . HD# rr_1aqr 3
153 3 . 2 . 1 1 30 30 CYS HB2 H . . . . 30 . HB2 rr_1aqr 3
154 1 . 1 . 1 1 28 28 THR HA H . . . . 28 . HA rr_1aqr 3
154 1 . 2 . 1 1 29 29 GLY H H . . . . 29 . HN rr_1aqr 3
155 1 . 1 . 1 1 28 28 THR H H . . . . 28 . HN rr_1aqr 3
155 1 . 2 . 1 1 29 29 GLY H H . . . . 29 . HN rr_1aqr 3
156 1 . 1 . 1 1 28 28 THR HA H . . . . 28 . HA rr_1aqr 3
156 1 . 2 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
157 1 . 1 . 1 1 28 28 THR H H . . . . 28 . HN rr_1aqr 3
157 1 . 2 . 1 1 28 28 THR HB H . . . . 28 . HB rr_1aqr 3
158 1 . 1 . 1 1 28 28 THR H H . . . . 28 . HN rr_1aqr 3
158 1 . 2 . 1 1 28 28 THR MG H . . . . 28 . HG2# rr_1aqr 3
159 1 . 1 . 1 1 28 28 THR MG H . . . . 28 . HG2# rr_1aqr 3
159 1 . 2 . 1 1 29 29 GLY H H . . . . 29 . HN rr_1aqr 3
160 2 . 1 . 1 1 29 29 GLY HA2 H . . . . 29 . HA# rr_1aqr 3
160 2 . 2 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
160 3 . 1 . 1 1 29 29 GLY HA3 H . . . . 29 . HA# rr_1aqr 3
160 3 . 2 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
161 1 . 1 . 1 1 29 29 GLY H H . . . . 29 . HN rr_1aqr 3
161 1 . 2 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
162 1 . 1 . 1 1 30 30 CYS HA H . . . . 30 . HA rr_1aqr 3
162 1 . 2 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
163 1 . 1 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
163 1 . 2 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
164 1 . 1 . 1 1 30 30 CYS HA H . . . . 30 . HA rr_1aqr 3
164 1 . 2 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
165 1 . 1 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
165 1 . 2 . 1 1 30 30 CYS HB3 H . . . . 30 . HB1 rr_1aqr 3
166 1 . 1 . 1 1 30 30 CYS H H . . . . 30 . HN rr_1aqr 3
166 1 . 2 . 1 1 30 30 CYS HB2 H . . . . 30 . HB2 rr_1aqr 3
167 1 . 1 . 1 1 30 30 CYS HB2 H . . . . 30 . HB2 rr_1aqr 3
167 1 . 2 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
168 1 . 1 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
168 1 . 2 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
169 2 . 1 . 1 1 31 31 ASN HB2 H . . . . 31 . HB# rr_1aqr 3
169 2 . 2 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
169 3 . 1 . 1 1 31 31 ASN HB3 H . . . . 31 . HB# rr_1aqr 3
169 3 . 2 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
170 2 . 1 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
170 2 . 2 . 1 1 31 31 ASN HB2 H . . . . 31 . HB# rr_1aqr 3
170 3 . 1 . 1 1 31 31 ASN H H . . . . 31 . HN rr_1aqr 3
170 3 . 2 . 1 1 31 31 ASN HB3 H . . . . 31 . HB# rr_1aqr 3
171 2 . 1 . 1 1 31 31 ASN HD22 H . . . . 31 . HD2# rr_1aqr 3
171 2 . 2 . 1 1 31 31 ASN HB2 H . . . . 31 . HB# rr_1aqr 3
171 3 . 1 . 1 1 31 31 ASN HD22 H . . . . 31 . HD2# rr_1aqr 3
171 3 . 2 . 1 1 31 31 ASN HB3 H . . . . 31 . HB# rr_1aqr 3
171 4 . 1 . 1 1 31 31 ASN HD21 H . . . . 31 . HD2# rr_1aqr 3
171 4 . 2 . 1 1 31 31 ASN HB2 H . . . . 31 . HB# rr_1aqr 3
171 5 . 1 . 1 1 31 31 ASN HD21 H . . . . 31 . HD2# rr_1aqr 3
171 5 . 2 . 1 1 31 31 ASN HB3 H . . . . 31 . HB# rr_1aqr 3
172 1 . 1 . 1 1 32 32 SER HA H . . . . 32 . HA rr_1aqr 3
172 1 . 2 . 1 1 33 33 ASP H H . . . . 33 . HN rr_1aqr 3
173 2 . 1 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
173 2 . 2 . 1 1 32 32 SER HB2 H . . . . 32 . HB# rr_1aqr 3
173 3 . 1 . 1 1 32 32 SER H H . . . . 32 . HN rr_1aqr 3
173 3 . 2 . 1 1 32 32 SER HB3 H . . . . 32 . HB# rr_1aqr 3
174 1 . 1 . 1 1 33 33 ASP HA H . . . . 33 . HA rr_1aqr 3
174 1 . 2 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
175 2 . 1 . 1 1 33 33 ASP HB2 H . . . . 33 . HB# rr_1aqr 3
175 2 . 2 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
175 3 . 1 . 1 1 33 33 ASP HB3 H . . . . 33 . HB# rr_1aqr 3
175 3 . 2 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
176 2 . 1 . 1 1 33 33 ASP H H . . . . 33 . HN rr_1aqr 3
176 2 . 2 . 1 1 33 33 ASP HB2 H . . . . 33 . HB# rr_1aqr 3
176 3 . 1 . 1 1 33 33 ASP H H . . . . 33 . HN rr_1aqr 3
176 3 . 2 . 1 1 33 33 ASP HB3 H . . . . 33 . HB# rr_1aqr 3
177 1 . 1 . 1 1 33 33 ASP HA H . . . . 33 . HA rr_1aqr 3
177 1 . 2 . 1 1 36 36 CYS HB3 H . . . . 36 . HB1 rr_1aqr 3
178 1 . 1 . 1 1 33 33 ASP HA H . . . . 33 . HA rr_1aqr 3
178 1 . 2 . 1 1 36 36 CYS HB2 H . . . . 36 . HB2 rr_1aqr 3
179 1 . 1 . 1 1 34 34 ASP HA H . . . . 34 . HA rr_1aqr 3
179 1 . 2 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
180 1 . 1 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
180 1 . 2 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
181 2 . 1 . 1 1 34 34 ASP HB2 H . . . . 34 . HB# rr_1aqr 3
181 2 . 2 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
181 3 . 1 . 1 1 34 34 ASP HB3 H . . . . 34 . HB# rr_1aqr 3
181 3 . 2 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
182 1 . 1 . 1 1 34 34 ASP HA H . . . . 34 . HA rr_1aqr 3
182 1 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
183 1 . 1 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
183 1 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
184 2 . 1 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
184 2 . 2 . 1 1 34 34 ASP HB2 H . . . . 34 . HB# rr_1aqr 3
184 3 . 1 . 1 1 34 34 ASP H H . . . . 34 . HN rr_1aqr 3
184 3 . 2 . 1 1 34 34 ASP HB3 H . . . . 34 . HB# rr_1aqr 3
185 1 . 1 . 1 1 35 35 LYS HA H . . . . 35 . HA rr_1aqr 3
185 1 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
186 1 . 1 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
186 1 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
187 2 . 1 . 1 1 35 35 LYS HB2 H . . . . 35 . HB# rr_1aqr 3
187 2 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
187 3 . 1 . 1 1 35 35 LYS HB3 H . . . . 35 . HB# rr_1aqr 3
187 3 . 2 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
188 2 . 1 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
188 2 . 2 . 1 1 35 35 LYS HB2 H . . . . 35 . HB# rr_1aqr 3
188 3 . 1 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
188 3 . 2 . 1 1 35 35 LYS HB3 H . . . . 35 . HB# rr_1aqr 3
189 2 . 1 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
189 2 . 2 . 1 1 35 35 LYS HG2 H . . . . 35 . HG# rr_1aqr 3
189 3 . 1 . 1 1 35 35 LYS H H . . . . 35 . HN rr_1aqr 3
189 3 . 2 . 1 1 35 35 LYS HG3 H . . . . 35 . HG# rr_1aqr 3
190 1 . 1 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
190 1 . 2 . 1 1 36 36 CYS HB3 H . . . . 36 . HB1 rr_1aqr 3
191 1 . 1 . 1 1 36 36 CYS H H . . . . 36 . HN rr_1aqr 3
191 1 . 2 . 1 1 36 36 CYS HB2 H . . . . 36 . HB2 rr_1aqr 3
192 2 . 1 . 1 1 36 36 CYS HA H . . . . 36 . HA rr_1aqr 3
192 2 . 2 . 1 1 37 37 PRO HG2 H . . . . 37 . HG# rr_1aqr 3
192 3 . 1 . 1 1 36 36 CYS HA H . . . . 36 . HA rr_1aqr 3
192 3 . 2 . 1 1 37 37 PRO HG3 H . . . . 37 . HG# rr_1aqr 3
193 1 . 1 . 1 1 37 37 PRO HA H . . . . 37 . HA rr_1aqr 3
193 1 . 2 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
194 2 . 1 . 1 1 37 37 PRO HD2 H . . . . 37 . HD# rr_1aqr 3
194 2 . 2 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
194 3 . 1 . 1 1 37 37 PRO HD3 H . . . . 37 . HD# rr_1aqr 3
194 3 . 2 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
195 1 . 1 . 1 1 38 38 CYS HA H . . . . 38 . HA rr_1aqr 3
195 1 . 2 . 1 1 39 39 GLY H H . . . . 39 . HN rr_1aqr 3
196 1 . 1 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
196 1 . 2 . 1 1 39 39 GLY H H . . . . 39 . HN rr_1aqr 3
197 1 . 1 . 1 1 38 38 CYS HB2 H . . . . 38 . HB2 rr_1aqr 3
197 1 . 2 . 1 1 39 39 GLY H H . . . . 39 . HN rr_1aqr 3
198 1 . 1 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
198 1 . 2 . 1 1 38 38 CYS HB3 H . . . . 38 . HB1 rr_1aqr 3
199 1 . 1 . 1 1 38 38 CYS H H . . . . 38 . HN rr_1aqr 3
199 1 . 2 . 1 1 38 38 CYS HB2 H . . . . 38 . HB2 rr_1aqr 3
200 2 . 1 . 1 1 39 39 GLY HA2 H . . . . 39 . HA# rr_1aqr 3
200 2 . 2 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
200 3 . 1 . 1 1 39 39 GLY HA3 H . . . . 39 . HA# rr_1aqr 3
200 3 . 2 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
201 1 . 1 . 1 1 39 39 GLY H H . . . . 39 . HN rr_1aqr 3
201 1 . 2 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
202 2 . 1 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
202 2 . 2 . 1 1 40 40 ASN HD22 H . . . . 40 . HD2# rr_1aqr 3
202 3 . 1 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
202 3 . 2 . 1 1 40 40 ASN HD21 H . . . . 40 . HD2# rr_1aqr 3
203 2 . 1 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
203 2 . 2 . 1 1 40 40 ASN HB2 H . . . . 40 . HB# rr_1aqr 3
203 3 . 1 . 1 1 40 40 ASN H H . . . . 40 . HN rr_1aqr 3
203 3 . 2 . 1 1 40 40 ASN HB3 H . . . . 40 . HB# rr_1aqr 3
204 2 . 1 . 1 1 40 40 ASN HD22 H . . . . 40 . HD2# rr_1aqr 3
204 2 . 2 . 1 1 40 40 ASN HB2 H . . . . 40 . HB# rr_1aqr 3
204 3 . 1 . 1 1 40 40 ASN HD22 H . . . . 40 . HD2# rr_1aqr 3
204 3 . 2 . 1 1 40 40 ASN HB3 H . . . . 40 . HB# rr_1aqr 3
204 4 . 1 . 1 1 40 40 ASN HD21 H . . . . 40 . HD2# rr_1aqr 3
204 4 . 2 . 1 1 40 40 ASN HB2 H . . . . 40 . HB# rr_1aqr 3
204 5 . 1 . 1 1 40 40 ASN HD21 H . . . . 40 . HD2# rr_1aqr 3
204 5 . 2 . 1 1 40 40 ASN HB3 H . . . . 40 . HB# rr_1aqr 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 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
2 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
3 2 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
3 3 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
3 4 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
3 5 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
4 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
5 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
6 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
6 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
7 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
7 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
8 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
8 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
9 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
10 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
11 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
11 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
12 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
13 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
13 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
14 2 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
14 3 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
15 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
16 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
17 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
18 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
19 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
20 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
21 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
22 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
23 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
23 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
24 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
24 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
25 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
26 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
27 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
27 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
28 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
29 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
30 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
31 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
32 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
33 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
34 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
35 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
36 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
37 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
38 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
39 2 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
39 3 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
39 4 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
39 5 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
40 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
40 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
41 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
41 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
42 2 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
42 3 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
42 4 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
42 5 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
43 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
44 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
45 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
46 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
47 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
48 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
49 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
50 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
51 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
52 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
53 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
54 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
55 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
56 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
56 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
57 2 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
57 3 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
58 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
58 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
59 2 . . . . . . 1.8 1.8 5.6 rr_1aqr 3
59 3 . . . . . . 1.8 1.8 5.6 rr_1aqr 3
59 4 . . . . . . 1.8 1.8 5.6 rr_1aqr 3
59 5 . . . . . . 1.8 1.8 5.6 rr_1aqr 3
60 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
61 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
62 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
63 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
64 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
65 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
66 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
67 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
68 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
69 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
70 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
71 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
72 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
73 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
73 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
74 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
75 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
76 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
77 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
78 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
78 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
79 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
80 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
81 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
81 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
82 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
83 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
84 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
85 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
86 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
87 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
88 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
89 2 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
89 3 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
90 2 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
90 3 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
91 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
91 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
92 2 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
92 3 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
92 4 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
92 5 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
93 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
94 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
95 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
96 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
97 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
97 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
98 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
99 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
100 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
101 2 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
101 3 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
102 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
102 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
103 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
104 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
105 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
105 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
106 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
107 2 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
107 3 . . . . . . 1.8 1.8 3.7 rr_1aqr 3
108 2 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
108 3 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
108 4 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
108 5 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
109 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
110 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
111 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
111 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
112 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
113 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
114 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
115 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
116 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
117 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
118 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
118 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
119 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
120 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
121 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
121 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
122 2 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
122 3 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
122 4 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
122 5 . . . . . . 1.8 1.8 6.5 rr_1aqr 3
123 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
123 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
124 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
124 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
125 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
125 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
126 2 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
126 3 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
126 4 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
126 5 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
127 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
128 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
129 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
129 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
130 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
130 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
131 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
131 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
132 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
133 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
134 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
134 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
135 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
135 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
136 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
137 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
138 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
139 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
140 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
141 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
142 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
143 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
144 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
145 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
146 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
146 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
147 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
148 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
149 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
149 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
150 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
151 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
151 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
152 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
152 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
153 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
153 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
154 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
155 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
156 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
157 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
158 1 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
159 1 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
160 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
160 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
161 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
162 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
163 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
164 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
165 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
166 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
167 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
168 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
169 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
169 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
170 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
170 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
171 2 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
171 3 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
171 4 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
171 5 . . . . . . 1.8 1.8 4.7 rr_1aqr 3
172 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
173 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
173 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
174 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
175 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
175 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
176 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
176 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
177 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
178 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
179 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
180 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
181 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
181 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
182 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
183 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
184 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
184 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
185 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
186 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
187 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
187 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
188 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
188 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
189 2 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
189 3 . . . . . . 1.8 1.8 4.6 rr_1aqr 3
190 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
191 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
192 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
192 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
193 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
194 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
194 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
195 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
196 1 . . . . . . 1.8 1.8 4.5 rr_1aqr 3
197 1 . . . . . . 1.8 1.8 3.6 rr_1aqr 3
198 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
199 1 . . . . . . 1.8 1.8 2.7 rr_1aqr 3
200 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
200 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
201 1 . . . . . . 1.8 1.8 3.2 rr_1aqr 3
202 2 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
202 3 . . . . . . 1.8 1.8 5.5 rr_1aqr 3
203 2 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
203 3 . . . . . . 1.8 1.8 4.2 rr_1aqr 3
204 2 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
204 3 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
204 4 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
204 5 . . . . . . 1.8 1.8 5.2 rr_1aqr 3
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 "assign (resid 23 and name HB# )(resid 40 and name HD2# ) 1.8 0.0 3.4 ??" 137 1 137 79 rr_1aqr 3
2
;assign (resid 41 and name HA )(resid 42 and name HN ) 1.8 0.0 2.7
assign (resid 41 and name HN )(resid 42 and name HN ) 1.8 0.0 2.7
assign (resid 42 and name HA )(resid 43 and name HN ) 1.8 0.0 0.9
assign (resid 42 and name HN )(resid 43 and name HN ) 1.8 0.0 2.7
assign (resid 42 and name HB# )(resid 43 and name HN ) 1.8 0.0 2.4
assign (resid 42 and name HA )(resid 44 and name HN ) 1.8 0.0 2.7
assign (resid 45 and name HB )(resid 46 and name HN ) 1.8 0.0 2.7
assign (resid 46 and name HA )(resid 47 and name HN ) 1.8 0.0 2.7
;
207 1 214 76 rr_1aqr 3
stop_
save_
save_CNS/XPLOR_distance_constraints_6_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode CNS/XPLOR_distance_constraints_6_1
_Distance_constraint_list.Entry_ID rr_1aqr
_Distance_constraint_list.ID 3
_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 6
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_1aqr 4
stop_
loop_
_Dist_constraint_comment_org.ID
_Dist_constraint_comment_org.Comment_text
_Dist_constraint_comment_org.Comment_begin_line
_Dist_constraint_comment_org.Comment_begin_column
_Dist_constraint_comment_org.Comment_end_line
_Dist_constraint_comment_org.Comment_end_column
_Dist_constraint_comment_org.Entry_ID
_Dist_constraint_comment_org.Distance_constraint_list_ID
1 "assign (resid 20 and name CU )(resid 9 and name CU ) 1.9 0.0 18.0" 6 1 6 77 rr_1aqr 4
2
;assign (resid 30 and name CU )(resid 14 and name CU ) 1.9 0.0 18.0
assign (resid 30 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
;
8 1 9 77 rr_1aqr 4
3
;assign (resid 26 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
assign (resid 26 and name CU )(resid 38 and name CU ) 1.9 0.0 18.0
assign (resid 26 and name CU )(resid 9 and name CU ) 1.9 0.0 18.0
assign (resid 14 and name CU )(resid 36 and name CU ) 1.9 0.0 18.0
assign (resid 14 and name CU )(resid 38 and name CU ) 1.9 0.0 18.0
;
13 1 17 78 rr_1aqr 4
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 6 1 1 "Not handling restraint 1, item 1, resonance(s) ' .20.CU' (nmrStar names),' .30.CU' (nmrStar names) not linked" rr_1aqr 4
2 6 2 1 "Not handling restraint 2, item 1, resonance(s) ' .20.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
3 6 3 1 "Not handling restraint 3, item 1, resonance(s) ' .20.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 4
4 6 4 1 "Not handling restraint 4, item 1, resonance(s) ' .20.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
5 6 5 1 "Not handling restraint 5, item 1, resonance(s) ' .20.CU' (nmrStar names),' .38.CU' (nmrStar names) not linked" rr_1aqr 4
6 6 6 1 "Not handling restraint 6, item 1, resonance(s) ' .30.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
7 6 7 1 "Not handling restraint 7, item 1, resonance(s) ' .30.CU' (nmrStar names),' .38.CU' (nmrStar names) not linked" rr_1aqr 4
8 6 8 1 "Not handling restraint 8, item 1, resonance(s) ' .30.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 4
9 6 9 1 "Not handling restraint 9, item 1, resonance(s) ' .14.CU' (nmrStar names),' .26.CU' (nmrStar names) not linked" rr_1aqr 4
10 6 10 1 "Not handling restraint 10, item 1, resonance(s) ' .9.CU' (nmrStar names),' .14.CU' (nmrStar names) not linked" rr_1aqr 4
11 6 11 1 "Not handling restraint 11, item 1, resonance(s) ' .38.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
12 6 12 1 "Not handling restraint 12, item 1, resonance(s) ' .9.CU' (nmrStar names),' .36.CU' (nmrStar names) not linked" rr_1aqr 4
13 6 13 1 "Not handling restraint 13, item 1, resonance(s) ' .38.CU' (nmrStar names),' .9.CU' (nmrStar names) not linked" rr_1aqr 4
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_1aqr
_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 METALLOTHIONEIN 31-JUL-97 1AQR *TITLE CU-METALLOTHIONEIN FROM SACCHAROMYCES CEREVISIAE, NMR, *TITLE 2 MINIMIZED AVERAGE STRUCTURE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CU-METALLOTHIONEIN; *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: CU-MT; *COMPND 5 BIOLOGICAL_UNIT: MONOMER *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; *SOURCE 3 ORGANISM_COMMON: BAKER'S YEAST; *SOURCE 4 STRAIN: 2180 *KEYWDS METALLOTHIONEIN, COPPER DETOXIFICATION, METAL-THIOLATE *KEYWDS 2 CLUSTER *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR C.W.PETERSON,S.S.NARULA,I.M.ARMITAGE *REVDAT 1 24-DEC-97 1AQR 0 !NOE data for Cu-MT set message=off echo=off end
!
class 1a
;
save_
save_MR_file_comment_5
_Org_constr_file_comment.Sf_framecode MR_file_comment_5
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_1aqr
_Org_constr_file_comment.ID 3
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 5
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;scale 1b 1000.
!
class 1c
;
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_framecode MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_1aqr
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;scale 1a 500.
!
class 1b
;
save_
save_MR_file_comment_8
_Org_constr_file_comment.Sf_framecode MR_file_comment_8
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_1aqr
_Org_constr_file_comment.ID 4
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 8
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;scale 1c 100.
set messaage=on echo=on end
;
save_
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