Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
406657 | 1xt7 RC | 6420 | cing | 4-filtered-FRED | STAR | entry | full | 22 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1xt7
# This FRED archive file contains, for PDB entry <1xt7>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process and the filtering process
# used in creating these files, the NMR restraints information in these files
# may differ significantly from that in the originally deposited file. Other
# 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_Conversion_project_for_entry_Name_1
_Study_list.Sf_category study_list
_Study_list.Entry_ID 1
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project for entry 1" NMR . 1 1
stop_
save_
save_originalConstraints_1
_Entry.Sf_category entry_information
_Entry.ID 1
_Entry.Title "Data for entry 1"
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Details .
save_
save_assembly_1xt7
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1xt7
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1621.68
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 . 1 $Daptomycin A . 1 1
stop_
save_
save_Daptomycin
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name Daptomycin
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code XWNDTGXDXDGXXX
_Entity.Number_of_monomers 14
loop_
_Entity_comp_index.ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 DKA $DKA 1 1
2 TRP . 1 1
3 ASN . 1 1
4 ASP . 1 1
5 THR . 1 1
6 GLY . 1 1
7 ORN $ORN 1 1
8 ASP . 1 1
9 DAL $DAL 1 1
10 ASP . 1 1
11 GLY . 1 1
12 . $. 1 1
13 . $. 1 1
14 . $. 1 1
stop_
loop_
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
DKA 1 1 1 1
TRP 2 2 1 1
ASN 3 3 1 1
ASP 4 4 1 1
THR 5 5 1 1
GLY 6 6 1 1
ORN 7 7 1 1
ASP 8 8 1 1
DAL 9 9 1 1
ASP 10 10 1 1
GLY 11 11 1 1
. 12 12 1 1
. 13 13 1 1
. 14 14 1 1
stop_
save_
save_ORN
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID ORN
_Chem_comp.Type non-polymer
save_
save_DKA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID DKA
_Chem_comp.Type non-polymer
save_
save_DAL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID DAL
_Chem_comp.Type non-polymer
save_
save_.
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID .
_Chem_comp.Type non-polymer
save_
save_DYANA/DIANA_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
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 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 2 TRP H . 2 TRP HN 1 1
1 1 2 1 1 2 TRP QB . 2 TRP QB 1 1
2 1 1 1 1 2 TRP HA . 2 TRP HA 1 1
2 1 2 1 1 2 TRP HD1 . 2 TRP HD1 1 1
3 1 1 1 1 2 TRP HA . 2 TRP HA 1 1
3 1 2 1 1 2 TRP HE3 . 2 TRP HE3 1 1
4 1 1 1 1 2 TRP QB . 2 TRP QB 1 1
4 1 2 1 1 3 ASN H . 3 ASN HN 1 1
5 1 1 1 1 3 ASN H . 3 ASN HN 1 1
5 1 2 1 1 3 ASN HA . 3 ASN HA 1 1
6 1 1 1 1 4 ASP H . 4 ASP HN 1 1
6 1 2 1 1 4 ASP HB2 . 4 ASP HB2 1 1
7 1 1 1 1 4 ASP H . 4 ASP HN 1 1
7 1 2 1 1 4 ASP QB . 4 ASP QB 1 1
8 1 1 1 1 4 ASP H . 4 ASP HN 1 1
8 1 2 1 1 4 ASP HB3 . 4 ASP HB3 1 1
9 1 1 1 1 5 THR H . 5 THR HN 1 1
9 1 2 1 1 5 THR HA . 5 THR HA 1 1
10 1 1 1 1 5 THR H . 5 THR HN 1 1
10 1 2 1 1 5 THR HB . 5 THR HB 1 1
11 1 1 1 1 5 THR HA . 5 THR HA 1 1
11 1 2 1 1 6 GLY H . 6 GLY HN 1 1
12 1 1 1 1 5 THR HB . 5 THR HB 1 1
12 1 2 1 1 6 GLY H . 6 GLY HN 1 1
13 1 1 1 1 6 GLY H . 6 GLY HN 1 1
13 1 2 1 1 6 GLY QA . 6 GLY QA 1 1
14 1 1 1 1 7 ORN HA . 7 ORN HA 1 1
14 1 2 1 1 7 ORN HB2 . 7 ORN HB2 1 1
15 1 1 1 1 7 ORN HA . 7 ORN HA 1 1
15 1 2 1 1 7 ORN HB3 . 7 ORN HB3 1 1
16 1 1 1 1 7 ORN HA . 7 ORN HA 1 1
16 1 2 1 1 8 ASP H . 8 ASP HN 1 1
17 1 1 1 1 8 ASP H . 8 ASP HN 1 1
17 1 2 1 1 10 ASP HA . 10 ASP HA 1 1
18 1 1 1 1 9 DAL HA . 9 ALD HA 1 1
18 1 2 1 1 10 ASP H . 10 ASP HN 1 1
19 1 1 1 1 10 ASP H . 10 ASP HN 1 1
19 1 2 1 1 10 ASP HA . 10 ASP HA 1 1
20 1 1 1 1 10 ASP H . 10 ASP HN 1 1
20 1 2 1 1 10 ASP HB2 . 10 ASP HB2 1 1
21 1 1 1 1 10 ASP H . 10 ASP HN 1 1
21 1 2 1 1 10 ASP QB . 10 ASP QB 1 1
22 1 1 1 1 10 ASP H . 10 ASP HN 1 1
22 1 2 1 1 10 ASP HB3 . 10 ASP HB3 1 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.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 . . . . . . . 3.52 1 1
2 1 . . . . . . . 4.94 1 1
3 1 . . . . . . . 4.23 1 1
4 1 . . . . . . . 5.02 1 1
5 1 . . . . . . . 2.4 1 1
6 1 . . . . . . . 3.7 1 1
7 1 . . . . . . . 3.41 1 1
8 1 . . . . . . . 3.7 1 1
9 1 . . . . . . . 2.8 1 1
10 1 . . . . . . . 3.61 1 1
11 1 . . . . . . . 2.4 1 1
12 1 . . . . . . . 3.76 1 1
13 1 . . . . . . . 2.55 1 1
14 1 . . . . . . . 2.9 1 1
15 1 . . . . . . . 2.9 1 1
16 1 . . . . . . . 2.96 1 1
17 1 . . . . . . . 5.5 1 1
18 1 . . . . . . . 3.08 1 1
19 1 . . . . . . . 2.59 1 1
20 1 . . . . . . . 3.98 1 1
21 1 . . . . . . . 3.81 1 1
22 1 . . . . . . . 3.98 1 1
stop_
save_
save_conformer_family_coord_set_1
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Entry_ID 1
_Conformer_family_coord_set.ID 1
loop_
_Atom_site.Model_ID
_Atom_site.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.Occupancy
_Atom_site.Uncertainty
_Atom_site.PDBX_label_asym_ID
_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.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
1 1 1 1 1 DKA C1 C 1.495 -10.401 5.364 1.00 . A A . 1 DKA C1 1 1
1 2 1 1 1 DKA C10 C 11.838 -8.848 6.271 1.00 . A A . 1 DKA C10 1 1
1 3 1 1 1 DKA C2 C 2.957 -10.031 5.519 1.00 . A A . 1 DKA C2 1 1
1 4 1 1 1 DKA C3 C 3.519 -9.081 4.427 1.00 . A A . 1 DKA C3 1 1
1 5 1 1 1 DKA C4 C 4.962 -8.592 4.728 1.00 . A A . 1 DKA C4 1 1
1 6 1 1 1 DKA C5 C 6.021 -9.721 4.607 1.00 . A A . 1 DKA C5 1 1
1 7 1 1 1 DKA C6 C 7.457 -9.167 4.813 1.00 . A A . 1 DKA C6 1 1
1 8 1 1 1 DKA C7 C 8.517 -10.249 4.681 1.00 . A A . 1 DKA C7 1 1
1 9 1 1 1 DKA C8 C 9.976 -9.770 4.775 1.00 . A A . 1 DKA C8 1 1
1 10 1 1 1 DKA C9 C 10.351 -9.272 6.197 1.00 . A A . 1 DKA C9 1 1
1 11 1 1 1 DKA H101 H 12.482 -9.696 6.032 1.00 . A A . 1 DKA H101 1 1
1 12 1 1 1 DKA H102 H 12.068 -8.503 7.281 1.00 . A A . 1 DKA H102 1 1
1 13 1 1 1 DKA H103 H 12.032 -8.038 5.567 1.00 . A A . 1 DKA H103 1 1
1 14 1 1 1 DKA H21 H 3.538 -10.956 5.526 1.00 . A A . 1 DKA H21 1 1
1 15 1 1 1 DKA H22 H 3.069 -9.546 6.493 1.00 . A A . 1 DKA H22 1 1
1 16 1 1 1 DKA H31 H 2.880 -8.197 4.364 1.00 . A A . 1 DKA H31 1 1
1 17 1 1 1 DKA H32 H 3.508 -9.587 3.459 1.00 . A A . 1 DKA H32 1 1
1 18 1 1 1 DKA H41 H 4.997 -8.163 5.732 1.00 . A A . 1 DKA H41 1 1
1 19 1 1 1 DKA H42 H 5.208 -7.807 4.010 1.00 . A A . 1 DKA H42 1 1
1 20 1 1 1 DKA H51 H 5.471 -9.911 3.533 1.00 . A A . 1 DKA H51 1 1
1 21 1 1 1 DKA H52 H 5.826 -10.487 5.361 1.00 . A A . 1 DKA H52 1 1
1 22 1 1 1 DKA H61 H 7.522 -8.719 5.806 1.00 . A A . 1 DKA H61 1 1
1 23 1 1 1 DKA H62 H 7.656 -8.398 4.063 1.00 . A A . 1 DKA H62 1 1
1 24 1 1 1 DKA H71 H 8.352 -11.044 5.459 1.00 . A A . 1 DKA H71 1 1
1 25 1 1 1 DKA H72 H 8.393 -10.777 3.708 1.00 . A A . 1 DKA H72 1 1
1 26 1 1 1 DKA H81 H 10.646 -10.589 4.503 1.00 . A A . 1 DKA H81 1 1
1 27 1 1 1 DKA H82 H 10.116 -8.960 4.056 1.00 . A A . 1 DKA H82 1 1
1 28 1 1 1 DKA H91 H 10.177 -10.072 6.920 1.00 . A A . 1 DKA H91 1 1
1 29 1 1 1 DKA H92 H 9.731 -8.414 6.464 1.00 . A A . 1 DKA H92 1 1
1 30 1 1 1 DKA O1 O 0.952 -10.983 6.344 1.00 . A A . 1 DKA O1 1 1
1 31 1 1 2 TRP C C -1.041 -10.632 2.729 1.00 . A A . 2 TRP C 1 1
1 32 1 1 2 TRP CA C -0.651 -10.396 4.177 1.00 . A A . 2 TRP CA 1 1
1 33 1 1 2 TRP CB C -1.504 -9.248 4.794 1.00 . A A . 2 TRP CB 1 1
1 34 1 1 2 TRP CD1 C -1.636 -7.331 3.033 1.00 . A A . 2 TRP CD1 1 1
1 35 1 1 2 TRP CD2 C -0.195 -6.993 4.698 1.00 . A A . 2 TRP CD2 1 1
1 36 1 1 2 TRP CE2 C -0.157 -5.943 3.772 1.00 . A A . 2 TRP CE2 1 1
1 37 1 1 2 TRP CE3 C 0.632 -7.008 5.829 1.00 . A A . 2 TRP CE3 1 1
1 38 1 1 2 TRP CG C -1.155 -7.899 4.227 1.00 . A A . 2 TRP CG 1 1
1 39 1 1 2 TRP CH2 C 1.571 -4.875 5.073 1.00 . A A . 2 TRP CH2 1 1
1 40 1 1 2 TRP CZ2 C 0.731 -4.869 3.943 1.00 . A A . 2 TRP CZ2 1 1
1 41 1 1 2 TRP CZ3 C 1.522 -5.931 6.007 1.00 . A A . 2 TRP CZ3 1 1
1 42 1 1 2 TRP H H 1.207 -9.592 3.552 1.00 . A A . 2 TRP H 1 1
1 43 1 1 2 TRP HA H -0.872 -11.314 4.730 1.00 . A A . 2 TRP HA 1 1
1 44 1 1 2 TRP HB2 H -2.563 -9.449 4.614 1.00 . A A . 2 TRP HB2 1 1
1 45 1 1 2 TRP HB3 H -1.346 -9.232 5.874 1.00 . A A . 2 TRP HB3 1 1
1 46 1 1 2 TRP HD1 H -2.353 -7.762 2.404 1.00 . A A . 2 TRP HD1 1 1
1 47 1 1 2 TRP HE1 H -1.181 -5.597 2.022 1.00 . A A . 2 TRP HE1 1 1
1 48 1 1 2 TRP HE3 H 0.596 -7.797 6.524 1.00 . A A . 2 TRP HE3 1 1
1 49 1 1 2 TRP HH2 H 2.244 -4.082 5.223 1.00 . A A . 2 TRP HH2 1 1
1 50 1 1 2 TRP HZ2 H 0.769 -4.083 3.247 1.00 . A A . 2 TRP HZ2 1 1
1 51 1 1 2 TRP HZ3 H 2.158 -5.916 6.842 1.00 . A A . 2 TRP HZ3 1 1
1 52 1 1 2 TRP N N 0.783 -10.123 4.285 1.00 . A A . 2 TRP N 1 1
1 53 1 1 2 TRP NE1 N -1.022 -6.182 2.809 1.00 . A A . 2 TRP NE1 1 1
1 54 1 1 2 TRP O O -0.459 -9.975 1.821 1.00 . A A . 2 TRP O 1 1
1 55 1 1 3 ASN C C -1.251 -12.129 0.162 1.00 . A A . 3 ASN C 1 1
1 56 1 1 3 ASN CA C -2.426 -11.845 1.069 1.00 . A A . 3 ASN CA 1 1
1 57 1 1 3 ASN CB C -3.325 -10.675 0.508 1.00 . A A . 3 ASN CB 1 1
1 58 1 1 3 ASN CG C -4.605 -10.529 1.296 1.00 . A A . 3 ASN CG 1 1
1 59 1 1 3 ASN H H -2.434 -12.001 3.176 1.00 . A A . 3 ASN H 1 1
1 60 1 1 3 ASN HA H -3.041 -12.721 1.111 1.00 . A A . 3 ASN HA 1 1
1 61 1 1 3 ASN HB2 H -2.784 -9.727 0.528 1.00 . A A . 3 ASN HB2 1 1
1 62 1 1 3 ASN HB3 H -3.576 -10.906 -0.528 1.00 . A A . 3 ASN HB3 1 1
1 63 1 1 3 ASN HD21 H -5.773 -11.520 -0.016 1.00 . A A . 3 ASN HD21 1 1
1 64 1 1 3 ASN HD22 H -6.584 -10.901 1.365 1.00 . A A . 3 ASN HD22 1 1
1 65 1 1 3 ASN N N -1.973 -11.523 2.429 1.00 . A A . 3 ASN N 1 1
1 66 1 1 3 ASN ND2 N -5.742 -11.024 0.846 1.00 . A A . 3 ASN ND2 1 1
1 67 1 1 3 ASN O O -1.021 -11.407 -0.848 1.00 . A A . 3 ASN O 1 1
1 68 1 1 3 ASN OD1 O -4.596 -9.873 2.374 1.00 . A A . 3 ASN OD1 1 1
1 69 1 1 4 ASP C C -0.202 -14.316 -1.720 1.00 . A A . 4 ASP C 1 1
1 70 1 1 4 ASP CA C 0.506 -13.680 -0.563 1.00 . A A . 4 ASP CA 1 1
1 71 1 1 4 ASP CB C 1.479 -14.688 0.135 1.00 . A A . 4 ASP CB 1 1
1 72 1 1 4 ASP CG C 2.318 -14.013 1.197 1.00 . A A . 4 ASP CG 1 1
1 73 1 1 4 ASP H H -0.741 -13.768 1.188 1.00 . A A . 4 ASP H 1 1
1 74 1 1 4 ASP HA H 1.097 -12.833 -0.898 1.00 . A A . 4 ASP HA 1 1
1 75 1 1 4 ASP HB2 H 0.917 -15.506 0.592 1.00 . A A . 4 ASP HB2 1 1
1 76 1 1 4 ASP HB3 H 2.136 -15.110 -0.629 1.00 . A A . 4 ASP HB3 1 1
1 77 1 1 4 ASP HD2 H 4.008 -14.084 0.264 1.00 . A A . 4 ASP HD2 1 1
1 78 1 1 4 ASP N N -0.501 -13.191 0.408 1.00 . A A . 4 ASP N 1 1
1 79 1 1 4 ASP O O 0.147 -13.970 -2.883 1.00 . A A . 4 ASP O 1 1
1 80 1 1 4 ASP OD1 O 1.737 -13.587 2.353 1.00 . A A . 4 ASP OD1 1 1
1 81 1 1 4 ASP OD2 O 3.555 -13.863 1.044 1.00 . A A . 4 ASP OD2 1 1
1 82 1 1 5 THR C C -2.983 -14.136 -3.038 1.00 . A A . 5 THR C 1 1
1 83 1 1 5 THR CA C -2.234 -15.380 -2.594 1.00 . A A . 5 THR CA 1 1
1 84 1 1 5 THR CB C -3.279 -16.439 -2.115 1.00 . A A . 5 THR CB 1 1
1 85 1 1 5 THR CG2 C -2.631 -17.843 -1.997 1.00 . A A . 5 THR CG2 1 1
1 86 1 1 5 THR H H -1.549 -15.257 -0.587 1.00 . A A . 5 THR H 1 1
1 87 1 1 5 THR HA H -1.684 -15.785 -3.448 1.00 . A A . 5 THR HA 1 1
1 88 1 1 5 THR HB H -4.077 -16.509 -2.853 1.00 . A A . 5 THR HB 1 1
1 89 1 1 5 THR HG21 H -3.378 -18.564 -1.663 1.00 . A A . 5 THR HG21 1 1
1 90 1 1 5 THR HG22 H -2.248 -18.158 -2.971 1.00 . A A . 5 THR HG22 1 1
1 91 1 1 5 THR HG23 H -1.811 -17.824 -1.279 1.00 . A A . 5 THR HG23 1 1
1 92 1 1 5 THR N N -1.285 -15.052 -1.528 1.00 . A A . 5 THR N 1 1
1 93 1 1 5 THR O O -3.203 -13.243 -2.177 1.00 . A A . 5 THR O 1 1
1 94 1 1 5 THR OG1 O -3.796 -16.102 -0.857 1.00 . A A . 5 THR OG1 1 1
1 95 1 1 6 GLY C C -4.292 -11.682 -4.471 1.00 . A A . 6 GLY C 1 1
1 96 1 1 6 GLY CA C -4.548 -13.159 -4.680 1.00 . A A . 6 GLY CA 1 1
1 97 1 1 6 GLY H H -3.290 -14.830 -4.880 1.00 . A A . 6 GLY H 1 1
1 98 1 1 6 GLY HA2 H -4.719 -13.320 -5.748 1.00 . A A . 6 GLY HA2 1 1
1 99 1 1 6 GLY HA3 H -5.469 -13.435 -4.163 1.00 . A A . 6 GLY HA3 1 1
1 100 1 1 6 GLY N N -3.485 -14.069 -4.262 1.00 . A A . 6 GLY N 1 1
1 101 1 1 6 GLY O O -3.982 -10.996 -5.484 1.00 . A A . 6 GLY O 1 1
1 102 1 1 7 ORN C C -6.171 -9.268 -3.623 1.00 . A A . 7 ORN C 1 1
1 103 1 1 7 ORN CA C -4.808 -9.678 -3.090 1.00 . A A . 7 ORN CA 1 1
1 104 1 1 7 ORN CB C -3.651 -8.760 -3.586 1.00 . A A . 7 ORN CB 1 1
1 105 1 1 7 ORN CD C -1.120 -8.238 -3.444 1.00 . A A . 7 ORN CD 1 1
1 106 1 1 7 ORN CG C -2.273 -9.180 -3.005 1.00 . A A . 7 ORN CG 1 1
1 107 1 1 7 ORN H H -4.960 -11.712 -2.598 1.00 . A A . 7 ORN H 1 1
1 108 1 1 7 ORN HA H -4.860 -9.539 -2.004 1.00 . A A . 7 ORN HA 1 1
1 109 1 1 7 ORN HB2 H -3.604 -8.763 -4.675 1.00 . A A . 7 ORN HB2 1 1
1 110 1 1 7 ORN HB3 H -3.869 -7.740 -3.260 1.00 . A A . 7 ORN HB3 1 1
1 111 1 1 7 ORN HD2 H -1.135 -8.125 -4.531 1.00 . A A . 7 ORN HD2 1 1
1 112 1 1 7 ORN HD3 H -0.172 -8.706 -3.164 1.00 . A A . 7 ORN HD3 1 1
1 113 1 1 7 ORN HE1 H -1.193 -6.996 -1.792 1.00 . A A . 7 ORN HE1 1 1
1 114 1 1 7 ORN HE2 H -2.024 -6.405 -3.104 1.00 . A A . 7 ORN HE2 1 1
1 115 1 1 7 ORN HE3 H -0.370 -6.357 -3.080 1.00 . A A . 7 ORN HE3 1 1
1 116 1 1 7 ORN HG2 H -2.035 -10.190 -3.348 1.00 . A A . 7 ORN HG2 1 1
1 117 1 1 7 ORN HG3 H -2.323 -9.188 -1.916 1.00 . A A . 7 ORN HG3 1 1
1 118 1 1 7 ORN N N -4.619 -11.112 -3.321 1.00 . A A . 7 ORN N 1 1
1 119 1 1 7 ORN NE N -1.187 -6.904 -2.808 1.00 . A A . 7 ORN NE 1 1
1 120 1 1 7 ORN O O -6.301 -8.182 -4.253 1.00 . A A . 7 ORN O 1 1
1 121 1 1 8 ASP C C -9.562 -10.613 -3.037 1.00 . A A . 8 ASP C 1 1
1 122 1 1 8 ASP CA C -8.589 -9.715 -3.782 1.00 . A A . 8 ASP CA 1 1
1 123 1 1 8 ASP CB C -8.773 -9.893 -5.316 1.00 . A A . 8 ASP CB 1 1
1 124 1 1 8 ASP CG C -10.053 -9.244 -5.789 1.00 . A A . 8 ASP CG 1 1
1 125 1 1 8 ASP H H -7.077 -10.869 -2.844 1.00 . A A . 8 ASP H 1 1
1 126 1 1 8 ASP HA H -8.789 -8.673 -3.514 1.00 . A A . 8 ASP HA 1 1
1 127 1 1 8 ASP HB2 H -7.944 -9.423 -5.848 1.00 . A A . 8 ASP HB2 1 1
1 128 1 1 8 ASP HB3 H -8.774 -10.956 -5.564 1.00 . A A . 8 ASP HB3 1 1
1 129 1 1 8 ASP HD2 H -10.947 -10.838 -6.403 1.00 . A A . 8 ASP HD2 1 1
1 130 1 1 8 ASP N N -7.223 -10.030 -3.363 1.00 . A A . 8 ASP N 1 1
1 131 1 1 8 ASP O O -9.304 -11.847 -2.963 1.00 . A A . 8 ASP O 1 1
1 132 1 1 8 ASP OD1 O -10.199 -7.845 -5.680 1.00 . A A . 8 ASP OD1 1 1
1 133 1 1 8 ASP OD2 O -10.998 -9.908 -6.298 1.00 . A A . 8 ASP OD2 1 1
1 134 1 1 9 DAL C C -12.037 -12.173 -2.335 1.00 . A A . 9 DAL C 1 1
1 135 1 1 9 DAL CA C -11.589 -10.889 -1.657 1.00 . A A . 9 DAL CA 1 1
1 136 1 1 9 DAL CB C -10.971 -11.143 -0.255 1.00 . A A . 9 DAL CB 1 1
1 137 1 1 9 DAL H H -10.806 -9.128 -2.531 1.00 . A A . 9 DAL H 1 1
1 138 1 1 9 DAL HA H -12.486 -10.275 -1.514 1.00 . A A . 9 DAL HA 1 1
1 139 1 1 9 DAL HB1 H -10.105 -11.802 -0.335 1.00 . A A . 9 DAL HB1 1 1
1 140 1 1 9 DAL HB2 H -11.711 -11.604 0.401 1.00 . A A . 9 DAL HB2 1 1
1 141 1 1 9 DAL HB3 H -10.655 -10.196 0.185 1.00 . A A . 9 DAL HB3 1 1
1 142 1 1 9 DAL N N -10.650 -10.113 -2.471 1.00 . A A . 9 DAL N 1 1
1 143 1 1 9 DAL O O -12.110 -13.233 -1.653 1.00 . A A . 9 DAL O 1 1
1 144 1 1 10 ASP C C -11.936 -13.458 -5.662 1.00 . A A . 10 ASP C 1 1
1 145 1 1 10 ASP CA C -12.699 -13.403 -4.348 1.00 . A A . 10 ASP CA 1 1
1 146 1 1 10 ASP CB C -14.243 -13.458 -4.519 1.00 . A A . 10 ASP CB 1 1
1 147 1 1 10 ASP CG C -14.689 -14.779 -5.096 1.00 . A A . 10 ASP CG 1 1
1 148 1 1 10 ASP H H -12.323 -11.326 -4.131 1.00 . A A . 10 ASP H 1 1
1 149 1 1 10 ASP HA H -12.403 -14.277 -3.765 1.00 . A A . 10 ASP HA 1 1
1 150 1 1 10 ASP HB2 H -14.714 -13.338 -3.540 1.00 . A A . 10 ASP HB2 1 1
1 151 1 1 10 ASP HB3 H -14.574 -12.640 -5.161 1.00 . A A . 10 ASP HB3 1 1
1 152 1 1 10 ASP HD2 H -15.539 -15.630 -6.597 1.00 . A A . 10 ASP HD2 1 1
1 153 1 1 10 ASP N N -12.326 -12.188 -3.627 1.00 . A A . 10 ASP N 1 1
1 154 1 1 10 ASP O O -12.540 -13.241 -6.750 1.00 . A A . 10 ASP O 1 1
1 155 1 1 10 ASP OD1 O -14.484 -15.928 -4.395 1.00 . A A . 10 ASP OD1 1 1
1 156 1 1 10 ASP OD2 O -15.254 -14.815 -6.223 1.00 . A A . 10 ASP OD2 1 1
1 157 1 1 11 GLY C C -8.475 -14.366 -6.622 1.00 . A A . 11 GLY C 1 1
1 158 1 1 11 GLY CA C -9.842 -13.773 -6.880 1.00 . A A . 11 GLY CA 1 1
1 159 1 1 11 GLY H H -10.174 -13.826 -4.786 1.00 . A A . 11 GLY H 1 1
1 160 1 1 11 GLY HA2 H -10.361 -14.368 -7.635 1.00 . A A . 11 GLY HA2 1 1
1 161 1 1 11 GLY HA3 H -9.716 -12.760 -7.268 1.00 . A A . 11 GLY HA3 1 1
1 162 1 1 11 GLY N N -10.640 -13.728 -5.661 1.00 . A A . 11 GLY N 1 1
1 163 1 1 11 GLY O O -7.622 -13.660 -6.016 1.00 . A A . 11 GLY O 1 1
1 164 1 1 12 . C C -6.653 -16.770 -5.526 1.00 . A A . 12 DSN C 1 1
1 165 1 1 12 . CA C -6.848 -16.184 -6.911 1.00 . A A . 12 DSN CA 1 1
1 166 1 1 12 . CB C -6.643 -17.296 -7.979 1.00 . A A . 12 DSN CB 1 1
1 167 1 1 12 . H H -8.885 -16.106 -7.519 1.00 . A A . 12 DSN H 1 1
1 168 1 1 12 . HA H -6.085 -15.417 -7.077 1.00 . A A . 12 DSN HA 1 1
1 169 1 1 12 . HB2 H -7.372 -18.094 -7.819 1.00 . A A . 12 DSN HB2 1 1
1 170 1 1 12 . HB3 H -6.798 -16.879 -8.977 1.00 . A A . 12 DSN HB3 1 1
1 171 1 1 12 . HG H -4.702 -17.149 -8.016 1.00 . A A . 12 DSN HG 1 1
1 172 1 1 12 . N N -8.167 -15.567 -7.078 1.00 . A A . 12 DSN N 1 1
1 173 1 1 12 . O O -5.477 -16.787 -5.067 1.00 . A A . 12 DSN O 1 1
1 174 1 1 12 . OG O -5.533 -17.867 -7.908 1.00 . A A . 12 DSN OG 1 1
1 175 1 1 13 . C C -6.794 -17.195 -2.449 1.00 . A A . 13 LME C 1 1
1 176 1 1 13 . C1 C -5.791 -19.677 -4.123 1.00 . A A . 13 LME C1 1 1
1 177 1 1 13 . CA C -7.596 -17.916 -3.525 1.00 . A A . 13 LME CA 1 1
1 178 1 1 13 . CB C -7.247 -19.438 -3.656 1.00 . A A . 13 LME CB 1 1
1 179 1 1 13 . CD C -9.677 -20.046 -4.143 1.00 . A A . 13 LME CD 1 1
1 180 1 1 13 . CG C -8.243 -20.189 -4.593 1.00 . A A . 13 LME CG 1 1
1 181 1 1 13 . H H -8.573 -17.234 -5.260 1.00 . A A . 13 LME H 1 1
1 182 1 1 13 . H11 H -5.669 -19.399 -5.174 1.00 . A A . 13 LME H11 1 1
1 183 1 1 13 . H12 H -5.085 -19.146 -3.514 1.00 . A A . 13 LME H12 1 1
1 184 1 1 13 . H13 H -5.565 -20.764 -4.049 1.00 . A A . 13 LME H13 1 1
1 185 1 1 13 . HA H -8.618 -17.889 -3.131 1.00 . A A . 13 LME HA 1 1
1 186 1 1 13 . HB H -7.342 -19.887 -2.661 1.00 . A A . 13 LME HB 1 1
1 187 1 1 13 . HE2 H -11.406 -19.343 -4.614 1.00 . A A . 13 LME HE2 1 1
1 188 1 1 13 . HG2 H -7.996 -21.254 -4.601 1.00 . A A . 13 LME HG2 1 1
1 189 1 1 13 . HG3 H -8.146 -19.811 -5.613 1.00 . A A . 13 LME HG3 1 1
1 190 1 1 13 . N N -7.673 -17.247 -4.828 1.00 . A A . 13 LME N 1 1
1 191 1 1 13 . O O -6.528 -17.838 -1.395 1.00 . A A . 13 LME O 1 1
1 192 1 1 13 . OE1 O -10.064 -20.543 -2.936 1.00 . A A . 13 LME OE1 1 1
1 193 1 1 13 . OE2 O -10.510 -19.449 -4.880 1.00 . A A . 13 LME OE2 1 1
1 194 1 1 14 . C C -5.055 -15.732 -0.494 1.00 . A A . 14 KYN C 1 1
1 195 1 1 14 . C1 C -8.211 -15.191 0.053 1.00 . A A . 14 KYN C1 1 1
1 196 1 1 14 . CA C -6.046 -15.056 -1.427 1.00 . A A . 14 KYN CA 1 1
1 197 1 1 14 . CB C -7.215 -14.327 -0.690 1.00 . A A . 14 KYN CB 1 1
1 198 1 1 14 . CD1 C -11.824 -14.542 0.953 1.00 . A A . 14 KYN CD1 1 1
1 199 1 1 14 . CD2 C -9.429 -14.584 0.623 1.00 . A A . 14 KYN CD2 1 1
1 200 1 1 14 . CE1 C -11.706 -13.419 1.772 1.00 . A A . 14 KYN CE1 1 1
1 201 1 1 14 . CE2 C -9.317 -13.461 1.452 1.00 . A A . 14 KYN CE2 1 1
1 202 1 1 14 . CG C -10.696 -15.135 0.370 1.00 . A A . 14 KYN CG 1 1
1 203 1 1 14 . CZ C -10.447 -12.876 2.024 1.00 . A A . 14 KYN CZ 1 1
1 204 1 1 14 . H H -6.867 -15.400 -3.322 1.00 . A A . 14 KYN H 1 1
1 205 1 1 14 . H11 H -11.716 -16.558 -0.569 1.00 . A A . 14 KYN H11 1 1
1 206 1 1 14 . H12 H -9.971 -16.579 -0.818 1.00 . A A . 14 KYN H12 1 1
1 207 1 1 14 . HA H -5.492 -14.241 -1.899 1.00 . A A . 14 KYN HA 1 1
1 208 1 1 14 . HB2 H -7.773 -13.755 -1.437 1.00 . A A . 14 KYN HB2 1 1
1 209 1 1 14 . HB3 H -6.781 -13.613 0.014 1.00 . A A . 14 KYN HB3 1 1
1 210 1 1 14 . HD1 H -12.833 -14.951 0.771 1.00 . A A . 14 KYN HD1 1 1
1 211 1 1 14 . HE1 H -12.604 -12.962 2.223 1.00 . A A . 14 KYN HE1 1 1
1 212 1 1 14 . HE2 H -8.331 -13.027 1.688 1.00 . A A . 14 KYN HE2 1 1
1 213 1 1 14 . HZ H -10.344 -11.995 2.681 1.00 . A A . 14 KYN HZ 1 1
1 214 1 1 14 . N N -6.551 -15.894 -2.516 1.00 . A A . 14 KYN N 1 1
1 215 1 1 14 . N1 N -10.825 -16.153 -0.382 1.00 . A A . 14 KYN N1 1 1
1 216 1 1 14 . O O -5.242 -15.681 0.723 1.00 . A A . 14 KYN O 1 1
1 217 1 1 14 . O2 O -7.950 -16.352 0.369 1.00 . A A . 14 KYN O2 1 1
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