NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
583215 |
2mu8   |
25202 | cing | 4-filtered-FRED | STAR | entry | full | 175 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2mu8
# This FRED archive file contains, for PDB entry <2mu8>:
#
# - 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, WF Vranken, C Schulte, J Lin, JR Wedell, CJ Penkett, GW Vuister,
# G Vriend, JL Markley, and EL Ulrich (2009). The NMR Restraints Grid at BMRB for
# 5,266 Protein and Nucleic Acid PDB Entries. J Biomol. NMR 45, 389?396.
save_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.PDB_coordinate_file_version .
_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_2mu8
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2mu8
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2376.60
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 $MSP_2_peptide A . 1 1
stop_
save_
save_MSP_2_peptide
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "MSP 2 peptide"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code KNESKYSNTFINNAYNMSIR
_Entity.Number_of_monomers 20
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 LYS . 1 1
2 ASN . 1 1
3 GLU . 1 1
4 SER . 1 1
5 LYS . 1 1
6 TYR . 1 1
7 SER . 1 1
8 ASN . 1 1
9 THR . 1 1
10 PHE . 1 1
11 ILE . 1 1
12 ASN . 1 1
13 ASN . 1 1
14 ALA . 1 1
15 TYR . 1 1
16 ASN . 1 1
17 MET . 1 1
18 SER . 1 1
19 ILE . 1 1
20 ARG . 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
LYS 1 1 1 1
ASN 2 2 1 1
GLU 3 3 1 1
SER 4 4 1 1
LYS 5 5 1 1
TYR 6 6 1 1
SER 7 7 1 1
ASN 8 8 1 1
THR 9 9 1 1
PHE 10 10 1 1
ILE 11 11 1 1
ASN 12 12 1 1
ASN 13 13 1 1
ALA 14 14 1 1
TYR 15 15 1 1
ASN 16 16 1 1
MET 17 17 1 1
SER 18 18 1 1
ILE 19 19 1 1
ARG 20 20 1 1
stop_
save_
save_Discover_distance_constraints_4_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
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24 1 . . . 1 1
25 1 . . . 1 1
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27 1 . . . 1 1
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30 1 . . . 1 1
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32 1 . . . 1 1
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34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
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38 1 . . . 1 1
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40 1 . . . 1 1
41 1 . . . 1 1
42 1 . . . 1 1
43 1 . . . 1 1
44 1 . . . 1 1
45 1 . . . 1 1
46 1 . . . 1 1
47 1 . . . 1 1
48 1 . . . 1 1
49 1 . . . 1 1
50 1 . . . 1 1
51 1 . . . 1 1
52 1 . . . 1 1
53 1 . . . 1 1
54 1 . . . 1 1
55 1 . . . 1 1
56 1 . . . 1 1
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58 1 . . . 1 1
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60 1 . . . 1 1
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62 1 . . . 1 1
63 1 . . . 1 1
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65 1 . . . 1 1
66 1 . . . 1 1
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68 1 . . . 1 1
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70 1 . . . 1 1
71 1 . . . 1 1
72 1 . . . 1 1
73 1 . . . 1 1
74 1 . . . 1 1
75 1 . . . 1 1
76 1 . . . 1 1
77 1 . . . 1 1
78 1 . . . 1 1
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80 1 . . . 1 1
81 1 . . . 1 1
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86 1 . . . 1 1
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88 1 . . . 1 1
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90 1 . . . 1 1
91 1 . . . 1 1
92 1 . . . 1 1
93 1 . . . 1 1
94 1 . . . 1 1
95 1 . . . 1 1
96 1 . . . 1 1
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100 1 . . . 1 1
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102 1 . . . 1 1
103 1 . . . 1 1
104 1 . . . 1 1
105 1 . . . 1 1
106 1 . . . 1 1
107 1 . . . 1 1
108 1 . . . 1 1
109 1 . . . 1 1
110 1 . . . 1 1
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112 1 . . . 1 1
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150 1 . . . 1 1
151 1 . . . 1 1
152 1 . . . 1 1
153 1 . . . 1 1
154 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 ASN H 1 2 ASN HN 1 1
1 1 2 1 1 2 ASN HA 1 2 ASN HA 1 1
2 1 1 1 1 3 GLU H 1 3 GLU HN 1 1
2 1 2 1 1 3 GLU HA 1 3 GLU HA 1 1
3 1 1 1 1 4 SER H 1 4 SER HN 1 1
3 1 2 1 1 4 SER HA 1 4 SER HA 1 1
4 1 1 1 1 5 LYS H 1 5 LYS HN 1 1
4 1 2 1 1 5 LYS HA 1 5 LYS HA 1 1
5 1 1 1 1 17 MET HB2 1 17 MET HBS 1 1
5 1 2 1 1 18 SER H 1 18 SER HN 1 1
6 1 1 1 1 17 MET HB3 1 17 MET HBR 1 1
6 1 2 1 1 18 SER H 1 18 SER HN 1 1
7 1 1 1 1 2 ASN H 1 2 ASN HN 1 1
7 1 2 1 1 2 ASN HB3 1 2 ASN HBR 1 1
8 1 1 1 1 2 ASN H 1 2 ASN HN 1 1
8 1 2 1 1 2 ASN HB2 1 2 ASN HBS 1 1
9 1 1 1 1 4 SER H 1 4 SER HN 1 1
9 1 2 1 1 4 SER QB 1 4 SER HB* 1 1
10 1 1 1 1 5 LYS H 1 5 LYS HN 1 1
10 1 2 1 1 5 LYS HB3 1 5 LYS HBS 1 1
11 1 1 1 1 5 LYS H 1 5 LYS HN 1 1
11 1 2 1 1 5 LYS HB2 1 5 LYS HBR 1 1
12 1 1 1 1 6 TYR H 1 6 TYR HN 1 1
12 1 2 1 1 6 TYR HA 1 6 TYR HA 1 1
13 1 1 1 1 6 TYR H 1 6 TYR HN 1 1
13 1 2 1 1 6 TYR QB 1 6 TYR HB* 1 1
14 1 1 1 1 4 SER QB 1 4 SER HB* 1 1
14 1 2 1 1 6 TYR H 1 6 TYR HN 1 1
15 1 1 1 1 7 SER H 1 7 SER HN 1 1
15 1 2 1 1 7 SER HA 1 7 SER HA 1 1
16 1 1 1 1 6 TYR HA 1 6 TYR HA 1 1
16 1 2 1 1 7 SER H 1 7 SER HN 1 1
17 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
17 1 2 1 1 8 ASN HA 1 8 ASN HA 1 1
18 1 1 1 1 9 THR H 1 9 THR HN 1 1
18 1 2 1 1 9 THR HB 1 9 THR HB 1 1
19 1 1 1 1 9 THR H 1 9 THR HN 1 1
19 1 2 1 1 9 THR HA 1 9 THR HA 1 1
20 1 1 1 1 10 PHE H 1 10 PHE HN 1 1
20 1 2 1 1 10 PHE HA 1 10 PHE HA 1 1
21 1 1 1 1 10 PHE QB 1 10 PHE HBS 1 1
21 1 2 1 1 11 ILE H 1 11 ILE HN 1 1
22 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
22 1 2 1 1 11 ILE HA 1 11 ILE HA 1 1
23 1 1 1 1 12 ASN H 1 12 ASN HN 1 1
23 1 2 1 1 12 ASN HA 1 12 ASN HA 1 1
24 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
24 1 2 1 1 13 ASN HA 1 13 ASN HA 1 1
25 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
25 1 2 1 1 15 TYR HA 1 15 TYR HA 1 1
26 1 1 1 1 14 ALA H 1 14 ALA HN 1 1
26 1 2 1 1 14 ALA HA 1 14 ALA HA 1 1
27 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
27 1 2 1 1 15 TYR HB2 1 15 TYR HBR 1 1
28 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
28 1 2 1 1 15 TYR HB3 1 15 TYR HBS 1 1
29 1 1 1 1 17 MET H 1 17 MET HN 1 1
29 1 2 1 1 17 MET HA 1 17 MET HA 1 1
30 1 1 1 1 18 SER H 1 18 SER HN 1 1
30 1 2 1 1 18 SER HA 1 18 SER HA 1 1
31 1 1 1 1 18 SER H 1 18 SER HN 1 1
31 1 2 1 1 18 SER QB 1 18 SER HB* 1 1
32 1 1 1 1 19 ILE H 1 19 ILE HN 1 1
32 1 2 1 1 19 ILE HA 1 19 ILE HA 1 1
33 1 1 1 1 18 SER QB 1 18 SER HB* 1 1
33 1 2 1 1 19 ILE H 1 19 ILE HN 1 1
34 1 1 1 1 1 LYS HA 1 1 LYS HA 1 1
34 1 2 1 1 2 ASN H 1 2 ASN HN 1 1
35 1 1 1 1 2 ASN HA 1 2 ASN HA 1 1
35 1 2 1 1 3 GLU H 1 3 GLU HN 1 1
36 1 1 1 1 4 SER HA 1 4 SER HA 1 1
36 1 2 1 1 5 LYS H 1 5 LYS HN 1 1
37 1 1 1 1 5 LYS HA 1 5 LYS HA 1 1
37 1 2 1 1 6 TYR H 1 6 TYR HN 1 1
38 1 1 1 1 7 SER HA 1 7 SER HA 1 1
38 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
39 1 1 1 1 8 ASN HA 1 8 ASN HA 1 1
39 1 2 1 1 9 THR H 1 9 THR HN 1 1
40 1 1 1 1 9 THR HB 1 9 THR HB 1 1
40 1 2 1 1 10 PHE H 1 10 PHE HN 1 1
41 1 1 1 1 9 THR HA 1 9 THR HA 1 1
41 1 2 1 1 10 PHE H 1 10 PHE HN 1 1
42 1 1 1 1 10 PHE HA 1 10 PHE HA 1 1
42 1 2 1 1 11 ILE H 1 11 ILE HN 1 1
43 1 1 1 1 11 ILE HA 1 11 ILE HA 1 1
43 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
44 1 1 1 1 14 ALA HA 1 14 ALA HA 1 1
44 1 2 1 1 15 TYR H 1 15 TYR HN 1 1
45 1 1 1 1 18 SER HA 1 18 SER HA 1 1
45 1 2 1 1 19 ILE H 1 19 ILE HN 1 1
46 1 1 1 1 7 SER HA 1 7 SER HA 1 1
46 1 2 1 1 9 THR H 1 9 THR HN 1 1
47 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
47 1 2 1 1 13 ASN HD21 1 13 ASN HD21 1 1
48 1 1 1 1 8 ASN HA 1 8 ASN HA 1 1
48 1 2 1 1 8 ASN QD 1 8 ASN HD21 1 1
49 1 1 1 1 10 PHE HA 1 10 PHE HA 1 1
49 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
50 1 1 1 1 6 TYR HA 1 6 TYR HA 1 1
50 1 2 1 1 6 TYR QD 1 6 TYR HD* 1 1
51 1 1 1 1 16 ASN HA 1 16 ASN HA 1 1
51 1 2 1 1 16 ASN HD22 1 16 ASN HD22 1 1
52 1 1 1 1 15 TYR HA 1 15 TYR HA 1 1
52 1 2 1 1 15 TYR QD 1 15 TYR HD* 1 1
53 1 1 1 1 9 THR HA 1 9 THR HA 1 1
53 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
54 1 1 1 1 5 LYS HA 1 5 LYS HA 1 1
54 1 2 1 1 6 TYR QD 1 6 TYR HD* 1 1
55 1 1 1 1 14 ALA HA 1 14 ALA HA 1 1
55 1 2 1 1 15 TYR QD 1 15 TYR HD* 1 1
56 1 1 1 1 9 THR HB 1 9 THR HB 1 1
56 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
57 1 1 1 1 15 TYR HA 1 15 TYR HA 1 1
57 1 2 1 1 15 TYR QE 1 15 TYR HE* 1 1
58 1 1 1 1 6 TYR HA 1 6 TYR HA 1 1
58 1 2 1 1 6 TYR QE 1 6 TYR HE* 1 1
59 1 1 1 1 16 ASN HA 1 16 ASN HA 1 1
59 1 2 1 1 16 ASN HD21 1 16 ASN HD21 1 1
60 1 1 1 1 7 SER QB 1 7 SER HB* 1 1
60 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
61 1 1 1 1 7 SER H 1 7 SER HN 1 1
61 1 2 1 1 7 SER QB 1 7 SER HB* 1 1
62 1 1 1 1 4 SER QB 1 4 SER HB* 1 1
62 1 2 1 1 5 LYS H 1 5 LYS HN 1 1
63 1 1 1 1 4 SER QB 1 4 SER HB* 1 1
63 1 2 1 1 6 TYR QD 1 6 TYR HD* 1 1
64 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
64 1 2 1 1 8 ASN QB 1 8 ASN HBR 1 1
65 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
65 1 2 1 1 13 ASN HB3 1 13 ASN HBR 1 1
66 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
66 1 2 1 1 13 ASN HB2 1 13 ASN HBS 1 1
67 1 1 1 1 6 TYR QB 1 6 TYR HB* 1 1
67 1 2 1 1 7 SER H 1 7 SER HN 1 1
68 1 1 1 1 17 MET QG 1 17 MET HG* 1 1
68 1 2 1 1 18 SER H 1 18 SER HN 1 1
69 1 1 1 1 16 ASN H 1 16 ASN HN 1 1
69 1 2 1 1 16 ASN QB 1 16 ASN HBR 1 1
70 1 1 1 1 17 MET H 1 17 MET HN 1 1
70 1 2 1 1 17 MET QG 1 17 MET HG* 1 1
71 1 1 1 1 2 ASN HB3 1 2 ASN HBR 1 1
71 1 2 1 1 3 GLU H 1 3 GLU HN 1 1
72 1 1 1 1 10 PHE H 1 10 PHE HN 1 1
72 1 2 1 1 10 PHE QB 1 10 PHE HBS 1 1
73 1 1 1 1 10 PHE QB 1 10 PHE HBR 1 1
73 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
74 1 1 1 1 15 TYR HB2 1 15 TYR HBR 1 1
74 1 2 1 1 15 TYR QD 1 15 TYR HD* 1 1
75 1 1 1 1 8 ASN QB 1 8 ASN HBR 1 1
75 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
76 1 1 1 1 8 ASN QB 1 8 ASN HBR 1 1
76 1 2 1 1 9 THR H 1 9 THR HN 1 1
77 1 1 1 1 2 ASN HB2 1 2 ASN HBS 1 1
77 1 2 1 1 3 GLU H 1 3 GLU HN 1 1
78 1 1 1 1 16 ASN QB 1 16 ASN HBS 1 1
78 1 2 1 1 17 MET H 1 17 MET HN 1 1
79 1 1 1 1 15 TYR HB3 1 15 TYR HBS 1 1
79 1 2 1 1 15 TYR QD 1 15 TYR HD* 1 1
80 1 1 1 1 16 ASN QB 1 16 ASN HBS 1 1
80 1 2 1 1 16 ASN HD22 1 16 ASN HD22 1 1
81 1 1 1 1 3 GLU QG 1 3 GLU HG* 1 1
81 1 2 1 1 4 SER H 1 4 SER HN 1 1
82 1 1 1 1 3 GLU H 1 3 GLU HN 1 1
82 1 2 1 1 3 GLU QG 1 3 GLU HG* 1 1
83 1 1 1 1 3 GLU QB 1 3 GLU HBR 1 1
83 1 2 1 1 4 SER H 1 4 SER HN 1 1
84 1 1 1 1 17 MET H 1 17 MET HN 1 1
84 1 2 1 1 17 MET HB2 1 17 MET HBS 1 1
85 1 1 1 1 3 GLU H 1 3 GLU HN 1 1
85 1 2 1 1 3 GLU QB 1 3 GLU HBR 1 1
86 1 1 1 1 19 ILE H 1 19 ILE HN 1 1
86 1 2 1 1 19 ILE HB 1 19 ILE HB 1 1
87 1 1 1 1 11 ILE HB 1 11 ILE HB 1 1
87 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
88 1 1 1 1 1 LYS HB2 1 1 LYS HBR 1 1
88 1 2 1 1 2 ASN H 1 2 ASN HN 1 1
89 1 1 1 1 1 LYS HB3 1 1 LYS HBS 1 1
89 1 2 1 1 2 ASN H 1 2 ASN HN 1 1
90 1 1 1 1 1 LYS QG 1 1 LYS HG* 1 1
90 1 2 1 1 2 ASN H 1 2 ASN HN 1 1
91 1 1 1 1 11 ILE HG12 1 11 ILE HG1R 1 1
91 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
92 1 1 1 1 19 ILE H 1 19 ILE HN 1 1
92 1 2 1 1 19 ILE HG12 1 19 ILE HG1R 1 1
93 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
93 1 2 1 1 11 ILE HG12 1 11 ILE HG1R 1 1
94 1 1 1 1 5 LYS HB3 1 5 LYS HBS 1 1
94 1 2 1 1 6 TYR H 1 6 TYR HN 1 1
95 1 1 1 1 5 LYS HB2 1 5 LYS HBR 1 1
95 1 2 1 1 6 TYR H 1 6 TYR HN 1 1
96 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
96 1 2 1 1 11 ILE HB 1 11 ILE HB 1 1
97 1 1 1 1 17 MET H 1 17 MET HN 1 1
97 1 2 1 1 17 MET HB3 1 17 MET HBR 1 1
98 1 1 1 1 5 LYS H 1 5 LYS HN 1 1
98 1 2 1 1 5 LYS QG 1 5 LYS HG* 1 1
99 1 1 1 1 11 ILE MD 1 11 ILE HD1* 1 1
99 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
100 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
100 1 2 1 1 11 ILE MD 1 11 ILE HD1* 1 1
101 1 1 1 1 19 ILE H 1 19 ILE HN 1 1
101 1 2 1 1 19 ILE MD 1 19 ILE HD1* 1 1
102 1 1 1 1 9 THR H 1 9 THR HN 1 1
102 1 2 1 1 9 THR MG 1 9 THR HG2* 1 1
103 1 1 1 1 14 ALA H 1 14 ALA HN 1 1
103 1 2 1 1 14 ALA MB 1 14 ALA HB* 1 1
104 1 1 1 1 14 ALA MB 1 14 ALA HB* 1 1
104 1 2 1 1 16 ASN H 1 16 ASN HN 1 1
105 1 1 1 1 14 ALA MB 1 14 ALA HB* 1 1
105 1 2 1 1 15 TYR H 1 15 TYR HN 1 1
106 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
106 1 2 1 1 11 ILE HG13 1 11 ILE HG1S 1 1
107 1 1 1 1 11 ILE HG13 1 11 ILE HG1S 1 1
107 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
108 1 1 1 1 19 ILE H 1 19 ILE HN 1 1
108 1 2 1 1 19 ILE HG13 1 19 ILE HG1S 1 1
109 1 1 1 1 9 THR MG 1 9 THR HG2* 1 1
109 1 2 1 1 10 PHE H 1 10 PHE HN 1 1
110 1 1 1 1 10 PHE HA 1 10 PHE HA 1 1
110 1 2 1 1 11 ILE MD 1 11 ILE HD1* 1 1
111 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
111 1 2 1 1 14 ALA MB 1 14 ALA HB* 1 1
112 1 1 1 1 8 ASN HA 1 8 ASN HA 1 1
112 1 2 1 1 9 THR MG 1 9 THR HG2* 1 1
113 1 1 1 1 11 ILE HA 1 11 ILE HA 1 1
113 1 2 1 1 11 ILE MD 1 11 ILE HD1* 1 1
114 1 1 1 1 9 THR HA 1 9 THR HA 1 1
114 1 2 1 1 9 THR MG 1 9 THR HG2* 1 1
115 1 1 1 1 11 ILE HA 1 11 ILE HA 1 1
115 1 2 1 1 11 ILE HG13 1 11 ILE HG1S 1 1
116 1 1 1 1 1 LYS HA 1 1 LYS HA 1 1
116 1 2 1 1 1 LYS QG 1 1 LYS HG* 1 1
117 1 1 1 1 17 MET HA 1 17 MET HA 1 1
117 1 2 1 1 17 MET HB3 1 17 MET HBR 1 1
118 1 1 1 1 17 MET HA 1 17 MET HA 1 1
118 1 2 1 1 17 MET HB2 1 17 MET HBS 1 1
119 1 1 1 1 3 GLU HA 1 3 GLU HA 1 1
119 1 2 1 1 3 GLU QG 1 3 GLU HG* 1 1
120 1 1 1 1 10 PHE HA 1 10 PHE HA 1 1
120 1 2 1 1 11 ILE HB 1 11 ILE HB 1 1
121 1 1 1 1 2 ASN H 1 2 ASN HN 1 1
121 1 2 1 1 3 GLU H 1 3 GLU HN 1 1
122 1 1 1 1 11 ILE H 1 11 ILE HN 1 1
122 1 2 1 1 12 ASN H 1 12 ASN HN 1 1
123 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
123 1 2 1 1 9 THR H 1 9 THR HN 1 1
124 1 1 1 1 18 SER H 1 18 SER HN 1 1
124 1 2 1 1 19 ILE H 1 19 ILE HN 1 1
125 1 1 1 1 9 THR H 1 9 THR HN 1 1
125 1 2 1 1 10 PHE H 1 10 PHE HN 1 1
126 1 1 1 1 7 SER H 1 7 SER HN 1 1
126 1 2 1 1 8 ASN H 1 8 ASN HN 1 1
127 1 1 1 1 14 ALA H 1 14 ALA HN 1 1
127 1 2 1 1 15 TYR H 1 15 TYR HN 1 1
128 1 1 1 1 17 MET H 1 17 MET HN 1 1
128 1 2 1 1 18 SER H 1 18 SER HN 1 1
129 1 1 1 1 5 LYS H 1 5 LYS HN 1 1
129 1 2 1 1 6 TYR H 1 6 TYR HN 1 1
130 1 1 1 1 6 TYR H 1 6 TYR HN 1 1
130 1 2 1 1 7 SER H 1 7 SER HN 1 1
131 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
131 1 2 1 1 16 ASN H 1 16 ASN HN 1 1
132 1 1 1 1 10 PHE H 1 10 PHE HN 1 1
132 1 2 1 1 10 PHE QD 1 10 PHE HD* 1 1
133 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
133 1 2 1 1 15 TYR QD 1 15 TYR HD* 1 1
134 1 1 1 1 6 TYR QD 1 6 TYR HD* 1 1
134 1 2 1 1 7 SER H 1 7 SER HN 1 1
135 1 1 1 1 15 TYR H 1 15 TYR HN 1 1
135 1 2 1 1 15 TYR QE 1 15 TYR HE* 1 1
136 1 1 1 1 6 TYR H 1 6 TYR HN 1 1
136 1 2 1 1 6 TYR QE 1 6 TYR HE* 1 1
137 1 1 1 1 8 ASN H 1 8 ASN HN 1 1
137 1 2 1 1 8 ASN QD 1 8 ASN HD22 1 1
138 1 1 1 1 12 ASN H 1 12 ASN HN 1 1
138 1 2 1 1 12 ASN HD21 1 12 ASN HD22 1 1
139 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
139 1 2 1 1 13 ASN HD21 1 13 ASN HD21 1 1
140 1 1 1 1 14 ALA HA 1 14 ALA HA 1 1
140 1 2 1 1 16 ASN H 1 16 ASN HN 1 1
141 1 1 1 1 16 ASN H 1 16 ASN HN 1 1
141 1 2 1 1 16 ASN HA 1 16 ASN HA 1 1
142 1 1 1 1 20 ARG H 1 20 ARG HN 1 1
142 1 2 1 1 20 ARG HA 1 20 ARG HA 1 1
143 1 1 1 1 3 GLU HA 1 3 GLU HA 1 1
143 1 2 1 1 4 SER H 1 4 SER HN 1 1
144 1 1 1 1 12 ASN HA 1 12 ASN HA 1 1
144 1 2 1 1 13 ASN H 1 13 ASN HN 1 1
145 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
145 1 2 1 1 14 ALA H 1 14 ALA HN 1 1
146 1 1 1 1 15 TYR HA 1 15 TYR HA 1 1
146 1 2 1 1 16 ASN H 1 16 ASN HN 1 1
147 1 1 1 1 16 ASN HA 1 16 ASN HA 1 1
147 1 2 1 1 17 MET H 1 17 MET HN 1 1
148 1 1 1 1 17 MET HA 1 17 MET HA 1 1
148 1 2 1 1 18 SER H 1 18 SER HN 1 1
149 1 1 1 1 19 ILE HA 1 19 ILE HA 1 1
149 1 2 1 1 20 ARG H 1 20 ARG HN 1 1
150 1 1 1 1 12 ASN H 1 12 ASN HN 1 1
150 1 2 1 1 13 ASN H 1 13 ASN HN 1 1
151 1 1 1 1 4 SER H 1 4 SER HN 1 1
151 1 2 1 1 5 LYS H 1 5 LYS HN 1 1
152 1 1 1 1 16 ASN H 1 16 ASN HN 1 1
152 1 2 1 1 17 MET H 1 17 MET HN 1 1
153 1 1 1 1 10 PHE H 1 10 PHE HN 1 1
153 1 2 1 1 11 ILE H 1 11 ILE HN 1 1
154 1 1 1 1 3 GLU H 1 3 GLU HN 1 1
154 1 2 1 1 4 SER H 1 4 SER HN 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 . . . . . 3.5 1.8 2.8 1 1
2 1 . . . . . 3.5 2.8 3.5 1 1
3 1 . . . . . 3.5 2.8 3.5 1 1
4 1 . . . . . 3.5 2.8 3.5 1 1
5 1 . . . . . 5.0 3.5 5.0 1 1
6 1 . . . . . 5.0 3.5 5.0 1 1
7 1 . . . . . 3.5 2.8 3.5 1 1
8 1 . . . . . 3.5 2.8 3.5 1 1
9 1 . . . . . 2.5 1.8 3.5 1 1
10 1 . . . . . 3.5 2.8 3.5 1 1
11 1 . . . . . 3.5 2.8 3.5 1 1
12 1 . . . . . 3.5 2.8 3.5 1 1
13 1 . . . . . 3.5 2.5 4.5 1 1
14 1 . . . . . 3.5 2.5 4.5 1 1
15 1 . . . . . 2.5 1.8 2.8 1 1
16 1 . . . . . 2.5 1.8 2.8 1 1
17 1 . . . . . 2.5 1.8 2.8 1 1
18 1 . . . . . 3.5 2.8 3.5 1 1
19 1 . . . . . 3.5 2.8 3.5 1 1
20 1 . . . . . 2.5 1.8 2.8 1 1
21 1 . . . . . 3.5 2.8 3.5 1 1
22 1 . . . . . 3.5 2.8 3.5 1 1
23 1 . . . . . 2.5 1.8 2.8 1 1
24 1 . . . . . 2.5 1.8 2.8 1 1
25 1 . . . . . 2.5 1.8 2.8 1 1
26 1 . . . . . 2.5 1.8 2.8 1 1
27 1 . . . . . 2.5 1.8 2.8 1 1
28 1 . . . . . 3.5 2.8 3.5 1 1
29 1 . . . . . 3.5 2.8 3.5 1 1
30 1 . . . . . 3.5 2.8 3.5 1 1
31 1 . . . . . 2.5 1.8 3.5 1 1
32 1 . . . . . 3.5 2.8 3.5 1 1
33 1 . . . . . 3.5 2.5 4.5 1 1
34 1 . . . . . 2.5 1.8 2.8 1 1
35 1 . . . . . 2.5 1.8 2.8 1 1
36 1 . . . . . 2.5 1.8 2.8 1 1
37 1 . . . . . 2.5 1.8 2.8 1 1
38 1 . . . . . 2.5 1.8 2.8 1 1
39 1 . . . . . 2.5 1.8 2.8 1 1
40 1 . . . . . 3.5 2.8 3.5 1 1
41 1 . . . . . 2.5 1.8 2.8 1 1
42 1 . . . . . 2.5 1.8 2.8 1 1
43 1 . . . . . 2.5 1.8 2.8 1 1
44 1 . . . . . 2.5 1.8 2.8 1 1
45 1 . . . . . 2.5 1.8 2.8 1 1
46 1 . . . . . 5.0 3.5 5.0 1 1
47 1 . . . . . 5.0 3.5 5.0 1 1
48 1 . . . . . 5.0 3.5 5.0 1 1
49 1 . . . . . 2.5 1.8 4.5 1 1
50 1 . . . . . 2.5 1.8 4.5 1 1
51 1 . . . . . 3.5 2.8 3.5 1 1
52 1 . . . . . 2.5 1.8 4.5 1 1
53 1 . . . . . 2.5 1.8 4.5 1 1
54 1 . . . . . 5.0 3.5 7.0 1 1
55 1 . . . . . 5.0 3.5 7.0 1 1
56 1 . . . . . 5.0 3.5 7.0 1 1
57 1 . . . . . 5.0 3.5 7.0 1 1
58 1 . . . . . 5.0 3.5 7.0 1 1
59 1 . . . . . 3.5 2.8 3.5 1 1
60 1 . . . . . 3.5 2.5 4.5 1 1
61 1 . . . . . 3.5 2.5 4.5 1 1
62 1 . . . . . 2.5 1.8 3.5 1 1
63 1 . . . . . 5.0 3.5 8.0 1 1
64 1 . . . . . 2.5 1.8 2.8 1 1
65 1 . . . . . 2.5 1.8 2.8 1 1
66 1 . . . . . 2.5 1.8 2.8 1 1
67 1 . . . . . 3.5 2.5 4.5 1 1
68 1 . . . . . 5.0 3.5 6.0 1 1
69 1 . . . . . 3.5 2.8 3.5 1 1
70 1 . . . . . 3.5 2.5 4.5 1 1
71 1 . . . . . 5.0 3.5 5.0 1 1
72 1 . . . . . 3.5 2.8 3.5 1 1
73 1 . . . . . 2.5 1.8 4.5 1 1
74 1 . . . . . 2.5 1.8 4.5 1 1
75 1 . . . . . 5.0 3.5 7.0 1 1
76 1 . . . . . 3.5 2.8 3.5 1 1
77 1 . . . . . 5.0 3.5 5.0 1 1
78 1 . . . . . 3.5 2.8 3.5 1 1
79 1 . . . . . 2.5 1.8 4.5 1 1
80 1 . . . . . 3.5 2.8 3.5 1 1
81 1 . . . . . 5.0 3.5 6.0 1 1
82 1 . . . . . 5.0 3.5 6.0 1 1
83 1 . . . . . . 3.5 3.5 1 1
84 1 . . . . . 3.5 2.8 3.5 1 1
85 1 . . . . . . 3.5 3.5 1 1
86 1 . . . . . 3.5 2.8 3.5 1 1
87 1 . . . . . 3.5 2.8 3.5 1 1
88 1 . . . . . 5.0 3.5 5.0 1 1
89 1 . . . . . 5.0 3.5 5.0 1 1
90 1 . . . . . 5.0 3.5 6.0 1 1
91 1 . . . . . 5.0 3.5 5.0 1 1
92 1 . . . . . 5.0 3.5 5.0 1 1
93 1 . . . . . 3.5 2.8 3.5 1 1
94 1 . . . . . 3.5 2.8 3.5 1 1
95 1 . . . . . 5.0 3.5 5.0 1 1
96 1 . . . . . 2.5 1.8 2.8 1 1
97 1 . . . . . 3.5 2.8 3.5 1 1
98 1 . . . . . 3.5 2.5 4.5 1 1
99 1 . . . . . 3.5 2.5 4.5 1 1
100 1 . . . . . 3.5 2.5 4.5 1 1
101 1 . . . . . 5.0 3.5 6.0 1 1
102 1 . . . . . 2.5 1.8 3.5 1 1
103 1 . . . . . 2.5 1.8 3.5 1 1
104 1 . . . . . 5.0 3.5 6.0 1 1
105 1 . . . . . 2.5 1.8 3.5 1 1
106 1 . . . . . 3.5 2.8 3.5 1 1
107 1 . . . . . 3.5 2.8 3.5 1 1
108 1 . . . . . 5.0 3.5 5.0 1 1
109 1 . . . . . 3.5 2.5 4.5 1 1
110 1 . . . . . 3.5 2.5 4.5 1 1
111 1 . . . . . 3.5 2.5 4.5 1 1
112 1 . . . . . 5.0 3.5 6.0 1 1
113 1 . . . . . 2.5 1.8 3.5 1 1
114 1 . . . . . 2.5 1.8 3.5 1 1
115 1 . . . . . 3.5 2.8 3.5 1 1
116 1 . . . . . 5.0 3.5 6.0 1 1
117 1 . . . . . 3.5 2.8 3.5 1 1
118 1 . . . . . 3.5 2.8 3.5 1 1
119 1 . . . . . 5.0 3.5 6.0 1 1
120 1 . . . . . 5.0 3.5 5.0 1 1
121 1 . . . . . 3.5 2.8 3.5 1 1
122 1 . . . . . 3.5 2.8 3.5 1 1
123 1 . . . . . 2.5 1.8 2.8 1 1
124 1 . . . . . 2.5 1.8 2.8 1 1
125 1 . . . . . 2.5 1.8 2.8 1 1
126 1 . . . . . 2.5 1.8 2.8 1 1
127 1 . . . . . 2.5 1.8 2.8 1 1
128 1 . . . . . 2.5 1.8 2.8 1 1
129 1 . . . . . 3.5 2.8 3.5 1 1
130 1 . . . . . 2.5 1.8 2.8 1 1
131 1 . . . . . 2.5 1.8 2.8 1 1
132 1 . . . . . 3.5 2.5 5.5 1 1
133 1 . . . . . 2.5 1.8 4.5 1 1
134 1 . . . . . 3.5 2.5 5.5 1 1
135 1 . . . . . 3.5 2.5 5.5 1 1
136 1 . . . . . 3.5 2.5 5.5 1 1
137 1 . . . . . 3.5 2.8 3.5 1 1
138 1 . . . . . 3.5 2.8 3.5 1 1
139 1 . . . . . 5.0 3.5 5.0 1 1
140 1 . . . . . 5.0 3.5 5.0 1 1
141 1 . . . . . 3.5 2.8 3.5 1 1
142 1 . . . . . 3.5 2.8 3.5 1 1
143 1 . . . . . 2.5 1.8 2.8 1 1
144 1 . . . . . 2.5 1.8 2.8 1 1
145 1 . . . . . 2.5 1.8 2.8 1 1
146 1 . . . . . 2.5 1.8 2.8 1 1
147 1 . . . . . 2.5 1.8 2.8 1 1
148 1 . . . . . 2.5 1.8 2.8 1 1
149 1 . . . . . 2.5 1.8 2.8 1 1
150 1 . . . . . 2.5 1.8 2.8 1 1
151 1 . . . . . 5.0 3.5 5.0 1 1
152 1 . . . . . 2.5 1.8 2.8 1 1
153 1 . . . . . 2.5 1.8 2.8 1 1
154 1 . . . . . 5.0 3.5 5.0 1 1
stop_
save_
save_Discover_distance_constraints_3_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 2
_Distance_constraint_list.Constraint_type "hydrogen bond"
_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 2
2 1 . . . 1 2
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 7 SER O 1 7 SER O 1 2
1 1 2 1 1 10 PHE H 1 10 PHE HN 1 2
2 1 1 1 1 6 TYR O 1 6 TYR O 1 2
2 1 2 1 1 9 THR H 1 9 THR HN 1 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.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 2.5 1 2
2 1 . . . . . . 1.8 2.5 1 2
stop_
save_
save_Discover_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID 1
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID .
_Torsion_angle_constraint_list.Block_ID .
loop_
_Torsion_angle_constraint.ID
_Torsion_angle_constraint.Torsion_angle_name
_Torsion_angle_constraint.Entity_assembly_ID_1
_Torsion_angle_constraint.Entity_ID_1
_Torsion_angle_constraint.Comp_index_ID_1
_Torsion_angle_constraint.Comp_ID_1
_Torsion_angle_constraint.Atom_ID_1
_Torsion_angle_constraint.Entity_assembly_ID_2
_Torsion_angle_constraint.Entity_ID_2
_Torsion_angle_constraint.Comp_index_ID_2
_Torsion_angle_constraint.Comp_ID_2
_Torsion_angle_constraint.Atom_ID_2
_Torsion_angle_constraint.Entity_assembly_ID_3
_Torsion_angle_constraint.Entity_ID_3
_Torsion_angle_constraint.Comp_index_ID_3
_Torsion_angle_constraint.Comp_ID_3
_Torsion_angle_constraint.Atom_ID_3
_Torsion_angle_constraint.Entity_assembly_ID_4
_Torsion_angle_constraint.Entity_ID_4
_Torsion_angle_constraint.Comp_index_ID_4
_Torsion_angle_constraint.Comp_ID_4
_Torsion_angle_constraint.Atom_ID_4
_Torsion_angle_constraint.Angle_lower_bound_val
_Torsion_angle_constraint.Angle_upper_bound_val
_Torsion_angle_constraint.Auth_asym_ID_1
_Torsion_angle_constraint.Auth_seq_ID_1
_Torsion_angle_constraint.Auth_comp_ID_1
_Torsion_angle_constraint.Auth_atom_ID_1
_Torsion_angle_constraint.Auth_asym_ID_2
_Torsion_angle_constraint.Auth_seq_ID_2
_Torsion_angle_constraint.Auth_comp_ID_2
_Torsion_angle_constraint.Auth_atom_ID_2
_Torsion_angle_constraint.Auth_asym_ID_3
_Torsion_angle_constraint.Auth_seq_ID_3
_Torsion_angle_constraint.Auth_comp_ID_3
_Torsion_angle_constraint.Auth_atom_ID_3
_Torsion_angle_constraint.Auth_asym_ID_4
_Torsion_angle_constraint.Auth_seq_ID_4
_Torsion_angle_constraint.Auth_comp_ID_4
_Torsion_angle_constraint.Auth_atom_ID_4
_Torsion_angle_constraint.Entry_ID
_Torsion_angle_constraint.Torsion_angle_constraint_list_ID
1 . 1 1 1 LYS CA 1 1 1 LYS C 1 1 2 ASN N 1 1 2 ASN CA 178.0 179.99998 1 1 LYS CA 1 1 LYS C 1 2 ASN N 1 2 ASN CA 1 1
2 . 1 1 2 ASN CA 1 1 2 ASN C 1 1 3 GLU N 1 1 3 GLU CA 178.0 179.99998 1 2 ASN CA 1 2 ASN C 1 3 GLU N 1 3 GLU CA 1 1
3 . 1 1 3 GLU CA 1 1 3 GLU C 1 1 4 SER N 1 1 4 SER CA 178.0 179.99998 1 3 GLU CA 1 3 GLU C 1 4 SER N 1 4 SER CA 1 1
4 . 1 1 4 SER CA 1 1 4 SER C 1 1 5 LYS N 1 1 5 LYS CA 178.0 179.99998 1 4 SER CA 1 4 SER C 1 5 LYS N 1 5 LYS CA 1 1
5 . 1 1 5 LYS CA 1 1 5 LYS C 1 1 6 TYR N 1 1 6 TYR CA 178.0 179.99998 1 5 LYS CA 1 5 LYS C 1 6 TYR N 1 6 TYR CA 1 1
6 . 1 1 6 TYR CA 1 1 6 TYR C 1 1 7 SER N 1 1 7 SER CA 178.0 179.99998 1 6 TYR CA 1 6 TYR C 1 7 SER N 1 7 SER CA 1 1
7 . 1 1 7 SER CA 1 1 7 SER C 1 1 8 ASN N 1 1 8 ASN CA 178.0 179.99998 1 7 SER CA 1 7 SER C 1 8 ASN N 1 8 ASN CA 1 1
8 . 1 1 8 ASN CA 1 1 8 ASN C 1 1 9 THR N 1 1 9 THR CA 178.0 179.99998 1 8 ASN CA 1 8 ASN C 1 9 THR N 1 9 THR CA 1 1
9 . 1 1 9 THR CA 1 1 9 THR C 1 1 10 PHE N 1 1 10 PHE CA 178.0 179.99998 1 9 THR CA 1 9 THR C 1 10 PHE N 1 10 PHE CA 1 1
10 . 1 1 10 PHE CA 1 1 10 PHE C 1 1 11 ILE N 1 1 11 ILE CA 178.0 179.99998 1 10 PHE CA 1 10 PHE C 1 11 ILE N 1 11 ILE CA 1 1
11 . 1 1 11 ILE CA 1 1 11 ILE C 1 1 12 ASN N 1 1 12 ASN CA 178.0 179.99998 1 11 ILE CA 1 11 ILE C 1 12 ASN N 1 12 ASN CA 1 1
12 . 1 1 12 ASN CA 1 1 12 ASN C 1 1 13 ASN N 1 1 13 ASN CA 178.0 179.99998 1 12 ASN CA 1 12 ASN C 1 13 ASN N 1 13 ASN CA 1 1
13 . 1 1 13 ASN CA 1 1 13 ASN C 1 1 14 ALA N 1 1 14 ALA CA 178.0 179.99998 1 13 ASN CA 1 13 ASN C 1 14 ALA N 1 14 ALA CA 1 1
14 . 1 1 14 ALA CA 1 1 14 ALA C 1 1 15 TYR N 1 1 15 TYR CA 178.0 179.99998 1 14 ALA CA 1 14 ALA C 1 15 TYR N 1 15 TYR CA 1 1
15 . 1 1 15 TYR CA 1 1 15 TYR C 1 1 16 ASN N 1 1 16 ASN CA 178.0 179.99998 1 15 TYR CA 1 15 TYR C 1 16 ASN N 1 16 ASN CA 1 1
16 . 1 1 16 ASN CA 1 1 16 ASN C 1 1 17 MET N 1 1 17 MET CA 178.0 179.99998 1 16 ASN CA 1 16 ASN C 1 17 MET N 1 17 MET CA 1 1
17 . 1 1 17 MET CA 1 1 17 MET C 1 1 18 SER N 1 1 18 SER CA 178.0 179.99998 1 17 MET CA 1 17 MET C 1 18 SER N 1 18 SER CA 1 1
18 . 1 1 18 SER CA 1 1 18 SER C 1 1 19 ILE N 1 1 19 ILE CA 178.0 179.99998 1 18 SER CA 1 18 SER C 1 19 ILE N 1 19 ILE CA 1 1
19 . 1 1 19 ILE CA 1 1 19 ILE C 1 1 20 ARG N 1 1 20 ARG CA 178.0 179.99998 1 19 ILE CA 1 19 ILE C 1 20 ARG N 1 20 ARG CA 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 LYS C C -11.352 -1.218 -11.303 1.00 . A A . 1 LYS C 1 1
1 2 1 1 1 LYS CA C -12.897 -1.275 -11.490 1.00 . A A . 1 LYS CA 1 1
1 3 1 1 1 LYS CB C -13.366 -1.037 -12.955 1.00 . A A . 1 LYS CB 1 1
1 4 1 1 1 LYS CD C -13.682 0.471 -15.024 1.00 . A A . 1 LYS CD 1 1
1 5 1 1 1 LYS CE C -13.507 1.856 -15.678 1.00 . A A . 1 LYS CE 1 1
1 6 1 1 1 LYS CG C -13.122 0.355 -13.590 1.00 . A A . 1 LYS CG 1 1
1 7 1 1 1 LYS H1 H -13.840 0.613 -10.831 1.00 . A A . 1 LYS H1 1 1
1 8 1 1 1 LYS HA H -13.251 -2.301 -11.256 1.00 . A A . 1 LYS HA 1 1
1 9 1 1 1 LYS HB2 H -12.893 -1.804 -13.599 1.00 . A A . 1 LYS HB2 1 1
1 10 1 1 1 LYS HB3 H -14.449 -1.260 -13.009 1.00 . A A . 1 LYS HB3 1 1
1 11 1 1 1 LYS HD2 H -13.235 -0.309 -15.671 1.00 . A A . 1 LYS HD2 1 1
1 12 1 1 1 LYS HD3 H -14.764 0.239 -15.001 1.00 . A A . 1 LYS HD3 1 1
1 13 1 1 1 LYS HE2 H -14.112 1.900 -16.603 1.00 . A A . 1 LYS HE2 1 1
1 14 1 1 1 LYS HE3 H -13.910 2.648 -15.021 1.00 . A A . 1 LYS HE3 1 1
1 15 1 1 1 LYS HG2 H -13.580 1.138 -12.956 1.00 . A A . 1 LYS HG2 1 1
1 16 1 1 1 LYS HG3 H -12.039 0.575 -13.604 1.00 . A A . 1 LYS HG3 1 1
1 17 1 1 1 LYS HZ2 H -11.746 1.477 -16.690 1.00 . A A . 1 LYS HZ2 1 1
1 18 1 1 1 LYS HZ3 H -12.056 3.072 -16.507 1.00 . A A . 1 LYS HZ3 1 1
1 19 1 1 1 LYS N N -13.567 -0.335 -10.549 1.00 . A A . 1 LYS N 1 1
1 20 1 1 1 LYS NZ N -12.106 2.168 -16.023 1.00 . A A . 1 LYS NZ 1 1
1 21 1 1 1 LYS O O -10.721 -0.190 -11.569 1.00 . A A . 1 LYS O 1 1
1 22 1 1 2 ASN C C -8.749 -1.398 -9.588 1.00 . A A . 2 ASN C 1 1
1 23 1 1 2 ASN CA C -9.302 -2.491 -10.561 1.00 . A A . 2 ASN CA 1 1
1 24 1 1 2 ASN CB C -8.534 -2.658 -11.904 1.00 . A A . 2 ASN CB 1 1
1 25 1 1 2 ASN CG C -7.059 -3.085 -11.769 1.00 . A A . 2 ASN CG 1 1
1 26 1 1 2 ASN H H -11.393 -3.138 -10.737 1.00 . A A . 2 ASN H 1 1
1 27 1 1 2 ASN HA H -9.200 -3.464 -10.041 1.00 . A A . 2 ASN HA 1 1
1 28 1 1 2 ASN HB2 H -9.037 -3.433 -12.516 1.00 . A A . 2 ASN HB2 1 1
1 29 1 1 2 ASN HB3 H -8.638 -1.732 -12.499 1.00 . A A . 2 ASN HB3 1 1
1 30 1 1 2 ASN HD21 H -6.446 -1.228 -12.215 1.00 . A A . 2 ASN HD21 1 1
1 31 1 1 2 ASN HD22 H -5.149 -2.481 -11.877 1.00 . A A . 2 ASN HD22 1 1
1 32 1 1 2 ASN N N -10.765 -2.335 -10.818 1.00 . A A . 2 ASN N 1 1
1 33 1 1 2 ASN ND2 N -6.122 -2.173 -11.981 1.00 . A A . 2 ASN ND2 1 1
1 34 1 1 2 ASN O O -8.106 -0.433 -10.015 1.00 . A A . 2 ASN O 1 1
1 35 1 1 2 ASN OD1 O -6.753 -4.240 -11.474 1.00 . A A . 2 ASN OD1 1 1
1 36 1 1 3 GLU C C -7.225 -1.104 -6.627 1.00 . A A . 3 GLU C 1 1
1 37 1 1 3 GLU CA C -8.580 -0.636 -7.224 1.00 . A A . 3 GLU CA 1 1
1 38 1 1 3 GLU CB C -9.688 -0.559 -6.142 1.00 . A A . 3 GLU CB 1 1
1 39 1 1 3 GLU CD C -12.051 0.196 -5.486 1.00 . A A . 3 GLU CD 1 1
1 40 1 1 3 GLU CG C -10.993 0.141 -6.590 1.00 . A A . 3 GLU CG 1 1
1 41 1 1 3 GLU H H -9.634 -2.353 -8.041 1.00 . A A . 3 GLU H 1 1
1 42 1 1 3 GLU HA H -8.479 0.388 -7.642 1.00 . A A . 3 GLU HA 1 1
1 43 1 1 3 GLU HB2 H -9.915 -1.562 -5.728 1.00 . A A . 3 GLU HB2 1 1
1 44 1 1 3 GLU HB3 H -9.274 -0.002 -5.293 1.00 . A A . 3 GLU HB3 1 1
1 45 1 1 3 GLU HE2 H -12.633 -1.522 -6.191 1.00 . A A . 3 GLU HE2 1 1
1 46 1 1 3 GLU HG2 H -10.770 1.171 -6.926 1.00 . A A . 3 GLU HG2 1 1
1 47 1 1 3 GLU HG3 H -11.417 -0.369 -7.474 1.00 . A A . 3 GLU HG3 1 1
1 48 1 1 3 GLU N N -9.019 -1.572 -8.281 1.00 . A A . 3 GLU N 1 1
1 49 1 1 3 GLU O O -7.125 -2.192 -6.049 1.00 . A A . 3 GLU O 1 1
1 50 1 1 3 GLU OE1 O -12.151 1.129 -4.690 1.00 . A A . 3 GLU OE1 1 1
1 51 1 1 3 GLU OE2 O -12.867 -0.906 -5.494 1.00 . A A . 3 GLU OE2 1 1
1 52 1 1 4 SER C C -4.731 -0.044 -4.770 1.00 . A A . 4 SER C 1 1
1 53 1 1 4 SER CA C -4.832 -0.527 -6.242 1.00 . A A . 4 SER CA 1 1
1 54 1 1 4 SER CB C -3.771 0.163 -7.128 1.00 . A A . 4 SER CB 1 1
1 55 1 1 4 SER H H -6.427 0.627 -7.246 1.00 . A A . 4 SER H 1 1
1 56 1 1 4 SER HA H -4.629 -1.616 -6.305 1.00 . A A . 4 SER HA 1 1
1 57 1 1 4 SER HB2 H -3.950 1.252 -7.205 1.00 . A A . 4 SER HB2 1 1
1 58 1 1 4 SER HB3 H -2.765 0.052 -6.683 1.00 . A A . 4 SER HB3 1 1
1 59 1 1 4 SER HG H -3.540 -1.338 -8.309 1.00 . A A . 4 SER HG 1 1
1 60 1 1 4 SER N N -6.194 -0.253 -6.772 1.00 . A A . 4 SER N 1 1
1 61 1 1 4 SER O O -4.964 1.132 -4.469 1.00 . A A . 4 SER O 1 1
1 62 1 1 4 SER OG O -3.744 -0.409 -8.432 1.00 . A A . 4 SER OG 1 1
1 63 1 1 5 LYS C C -2.789 -1.185 -2.105 1.00 . A A . 5 LYS C 1 1
1 64 1 1 5 LYS CA C -4.234 -0.722 -2.430 1.00 . A A . 5 LYS CA 1 1
1 65 1 1 5 LYS CB C -5.277 -1.527 -1.635 1.00 . A A . 5 LYS CB 1 1
1 66 1 1 5 LYS CD C -7.065 0.376 -1.210 1.00 . A A . 5 LYS CD 1 1
1 67 1 1 5 LYS CE C -6.782 0.623 0.285 1.00 . A A . 5 LYS CE 1 1
1 68 1 1 5 LYS CG C -6.753 -1.056 -1.697 1.00 . A A . 5 LYS CG 1 1
1 69 1 1 5 LYS H H -4.005 -1.857 -4.178 1.00 . A A . 5 LYS H 1 1
1 70 1 1 5 LYS HA H -4.362 0.353 -2.183 1.00 . A A . 5 LYS HA 1 1
1 71 1 1 5 LYS HB2 H -5.242 -2.598 -1.919 1.00 . A A . 5 LYS HB2 1 1
1 72 1 1 5 LYS HB3 H -4.916 -1.499 -0.606 1.00 . A A . 5 LYS HB3 1 1
1 73 1 1 5 LYS HD2 H -6.513 1.107 -1.830 1.00 . A A . 5 LYS HD2 1 1
1 74 1 1 5 LYS HD3 H -8.134 0.578 -1.415 1.00 . A A . 5 LYS HD3 1 1
1 75 1 1 5 LYS HE2 H -7.349 -0.094 0.908 1.00 . A A . 5 LYS HE2 1 1
1 76 1 1 5 LYS HE3 H -5.714 0.455 0.512 1.00 . A A . 5 LYS HE3 1 1
1 77 1 1 5 LYS HG2 H -7.111 -1.156 -2.738 1.00 . A A . 5 LYS HG2 1 1
1 78 1 1 5 LYS HG3 H -7.373 -1.770 -1.121 1.00 . A A . 5 LYS HG3 1 1
1 79 1 1 5 LYS HZ2 H -6.900 2.150 1.668 1.00 . A A . 5 LYS HZ2 1 1
1 80 1 1 5 LYS HZ3 H -6.583 2.673 0.152 1.00 . A A . 5 LYS HZ3 1 1
1 81 1 1 5 LYS N N -4.400 -0.979 -3.862 1.00 . A A . 5 LYS N 1 1
1 82 1 1 5 LYS NZ N -7.142 1.996 0.683 1.00 . A A . 5 LYS NZ 1 1
1 83 1 1 5 LYS O O -2.489 -2.371 -1.917 1.00 . A A . 5 LYS O 1 1
1 84 1 1 6 TYR C C -0.019 0.875 -0.918 1.00 . A A . 6 TYR C 1 1
1 85 1 1 6 TYR CA C -0.471 -0.343 -1.770 1.00 . A A . 6 TYR CA 1 1
1 86 1 1 6 TYR CB C 0.414 -0.542 -3.042 1.00 . A A . 6 TYR CB 1 1
1 87 1 1 6 TYR CD1 C 0.730 -3.039 -3.489 1.00 . A A . 6 TYR CD1 1 1
1 88 1 1 6 TYR CD2 C -0.683 -1.774 -4.985 1.00 . A A . 6 TYR CD2 1 1
1 89 1 1 6 TYR CE1 C 0.469 -4.195 -4.222 1.00 . A A . 6 TYR CE1 1 1
1 90 1 1 6 TYR CE2 C -0.947 -2.931 -5.714 1.00 . A A . 6 TYR CE2 1 1
1 91 1 1 6 TYR CG C 0.153 -1.820 -3.863 1.00 . A A . 6 TYR CG 1 1
1 92 1 1 6 TYR CZ C -0.369 -4.141 -5.334 1.00 . A A . 6 TYR CZ 1 1
1 93 1 1 6 TYR H H -2.432 0.694 -2.048 1.00 . A A . 6 TYR H 1 1
1 94 1 1 6 TYR HA H -0.335 -1.239 -1.132 1.00 . A A . 6 TYR HA 1 1
1 95 1 1 6 TYR HB2 H 0.328 0.348 -3.695 1.00 . A A . 6 TYR HB2 1 1
1 96 1 1 6 TYR HB3 H 1.478 -0.541 -2.737 1.00 . A A . 6 TYR HB3 1 1
1 97 1 1 6 TYR HD1 H 1.381 -3.097 -2.629 1.00 . A A . 6 TYR HD1 1 1
1 98 1 1 6 TYR HD2 H -1.144 -0.844 -5.285 1.00 . A A . 6 TYR HD2 1 1
1 99 1 1 6 TYR HE1 H 0.919 -5.131 -3.926 1.00 . A A . 6 TYR HE1 1 1
1 100 1 1 6 TYR HE2 H -1.599 -2.885 -6.574 1.00 . A A . 6 TYR HE2 1 1
1 101 1 1 6 TYR HH H -0.140 -6.011 -5.670 1.00 . A A . 6 TYR HH 1 1
1 102 1 1 6 TYR N N -1.914 -0.183 -2.091 1.00 . A A . 6 TYR N 1 1
1 103 1 1 6 TYR O O 0.691 1.774 -1.387 1.00 . A A . 6 TYR O 1 1
1 104 1 1 6 TYR OH O -0.624 -5.279 -6.057 1.00 . A A . 6 TYR OH 1 1
1 105 1 1 7 SER C C -0.319 3.395 0.872 1.00 . A A . 7 SER C 1 1
1 106 1 1 7 SER CA C -0.165 1.932 1.371 1.00 . A A . 7 SER CA 1 1
1 107 1 1 7 SER CB C 1.197 1.625 2.046 1.00 . A A . 7 SER CB 1 1
1 108 1 1 7 SER H H -1.446 0.505 0.340 1.00 . A A . 7 SER H 1 1
1 109 1 1 7 SER HA H -0.919 1.809 2.172 1.00 . A A . 7 SER HA 1 1
1 110 1 1 7 SER HB2 H 1.356 2.303 2.904 1.00 . A A . 7 SER HB2 1 1
1 111 1 1 7 SER HB3 H 1.203 0.606 2.475 1.00 . A A . 7 SER HB3 1 1
1 112 1 1 7 SER HG H 3.084 1.574 1.663 1.00 . A A . 7 SER HG 1 1
1 113 1 1 7 SER N N -0.495 0.893 0.349 1.00 . A A . 7 SER N 1 1
1 114 1 1 7 SER O O 0.637 4.172 0.861 1.00 . A A . 7 SER O 1 1
1 115 1 1 7 SER OG O 2.295 1.758 1.147 1.00 . A A . 7 SER OG 1 1
1 116 1 1 8 ASN C C -0.968 5.687 -1.154 1.00 . A A . 8 ASN C 1 1
1 117 1 1 8 ASN CA C -1.929 5.064 -0.113 1.00 . A A . 8 ASN CA 1 1
1 118 1 1 8 ASN CB C -2.366 5.908 1.104 1.00 . A A . 8 ASN CB 1 1
1 119 1 1 8 ASN CG C -3.337 7.054 0.787 1.00 . A A . 8 ASN CG 1 1
1 120 1 1 8 ASN H H -2.253 3.012 0.423 1.00 . A A . 8 ASN H 1 1
1 121 1 1 8 ASN HA H -2.825 4.883 -0.741 1.00 . A A . 8 ASN HA 1 1
1 122 1 1 8 ASN HB2 H -2.864 5.225 1.827 1.00 . A A . 8 ASN HB2 1 1
1 123 1 1 8 ASN HB3 H -1.474 6.282 1.634 1.00 . A A . 8 ASN HB3 1 1
1 124 1 1 8 ASN HD21 H -4.694 5.672 0.385 1.00 . A A . 8 ASN HD21 1 1
1 125 1 1 8 ASN HD22 H -5.230 7.433 0.206 1.00 . A A . 8 ASN HD22 1 1
1 126 1 1 8 ASN N N -1.543 3.734 0.420 1.00 . A A . 8 ASN N 1 1
1 127 1 1 8 ASN ND2 N -4.571 6.692 0.470 1.00 . A A . 8 ASN ND2 1 1
1 128 1 1 8 ASN O O -0.599 6.864 -1.126 1.00 . A A . 8 ASN O 1 1
1 129 1 1 8 ASN OD1 O -2.994 8.235 0.823 1.00 . A A . 8 ASN OD1 1 1
1 130 1 1 9 THR C C 1.677 5.512 -2.910 1.00 . A A . 9 THR C 1 1
1 131 1 1 9 THR CA C 0.223 5.053 -3.274 1.00 . A A . 9 THR CA 1 1
1 132 1 1 9 THR CB C -0.622 5.902 -4.273 1.00 . A A . 9 THR CB 1 1
1 133 1 1 9 THR CG2 C 0.025 6.168 -5.627 1.00 . A A . 9 THR CG2 1 1
1 134 1 1 9 THR H H -0.860 3.835 -1.781 1.00 . A A . 9 THR H 1 1
1 135 1 1 9 THR HA H 0.375 4.063 -3.739 1.00 . A A . 9 THR HA 1 1
1 136 1 1 9 THR HB H -0.852 6.862 -3.783 1.00 . A A . 9 THR HB 1 1
1 137 1 1 9 THR HG1 H -1.638 4.435 -5.004 1.00 . A A . 9 THR HG1 1 1
1 138 1 1 9 THR HG21 H 0.288 5.217 -6.123 1.00 . A A . 9 THR HG21 1 1
1 139 1 1 9 THR HG22 H 0.934 6.782 -5.527 1.00 . A A . 9 THR HG22 1 1
1 140 1 1 9 THR HG23 H -0.678 6.716 -6.279 1.00 . A A . 9 THR HG23 1 1
1 141 1 1 9 THR N N -0.640 4.791 -2.100 1.00 . A A . 9 THR N 1 1
1 142 1 1 9 THR O O 2.214 6.497 -3.421 1.00 . A A . 9 THR O 1 1
1 143 1 1 9 THR OG1 O -1.864 5.258 -4.564 1.00 . A A . 9 THR OG1 1 1
1 144 1 1 10 PHE C C 4.596 3.604 -1.517 1.00 . A A . 10 PHE C 1 1
1 145 1 1 10 PHE CA C 3.689 4.888 -1.520 1.00 . A A . 10 PHE CA 1 1
1 146 1 1 10 PHE CB C 3.593 5.458 -0.090 1.00 . A A . 10 PHE CB 1 1
1 147 1 1 10 PHE CD1 C 3.252 7.942 -0.664 1.00 . A A . 10 PHE CD1 1 1
1 148 1 1 10 PHE CD2 C 1.986 6.998 1.161 1.00 . A A . 10 PHE CD2 1 1
1 149 1 1 10 PHE CE1 C 2.599 9.159 -0.485 1.00 . A A . 10 PHE CE1 1 1
1 150 1 1 10 PHE CE2 C 1.335 8.216 1.340 1.00 . A A . 10 PHE CE2 1 1
1 151 1 1 10 PHE CG C 2.932 6.841 0.142 1.00 . A A . 10 PHE CG 1 1
1 152 1 1 10 PHE CZ C 1.639 9.294 0.513 1.00 . A A . 10 PHE CZ 1 1
1 153 1 1 10 PHE H H 1.655 4.124 -1.480 1.00 . A A . 10 PHE H 1 1
1 154 1 1 10 PHE HA H 4.227 5.548 -2.205 1.00 . A A . 10 PHE HA 1 1
1 155 1 1 10 PHE HB2 H 3.093 4.655 0.488 1.00 . A A . 10 PHE HB2 1 1
1 156 1 1 10 PHE HB3 H 4.608 5.513 0.306 1.00 . A A . 10 PHE HB3 1 1
1 157 1 1 10 PHE HD1 H 3.987 7.853 -1.450 1.00 . A A . 10 PHE HD1 1 1
1 158 1 1 10 PHE HD2 H 1.743 6.181 1.821 1.00 . A A . 10 PHE HD2 1 1
1 159 1 1 10 PHE HE1 H 2.837 9.998 -1.123 1.00 . A A . 10 PHE HE1 1 1
1 160 1 1 10 PHE HE2 H 0.595 8.324 2.120 1.00 . A A . 10 PHE HE2 1 1
1 161 1 1 10 PHE HZ H 1.133 10.238 0.650 1.00 . A A . 10 PHE HZ 1 1
1 162 1 1 10 PHE N N 2.291 4.722 -2.013 1.00 . A A . 10 PHE N 1 1
1 163 1 1 10 PHE O O 5.748 3.619 -1.076 1.00 . A A . 10 PHE O 1 1
1 164 1 1 11 ILE C C 5.278 0.494 -1.044 1.00 . A A . 11 ILE C 1 1
1 165 1 1 11 ILE CA C 4.581 1.177 -2.277 1.00 . A A . 11 ILE CA 1 1
1 166 1 1 11 ILE CB C 5.245 1.261 -3.708 1.00 . A A . 11 ILE CB 1 1
1 167 1 1 11 ILE CD1 C 3.180 2.440 -4.990 1.00 . A A . 11 ILE CD1 1 1
1 168 1 1 11 ILE CG1 C 4.213 1.303 -4.889 1.00 . A A . 11 ILE CG1 1 1
1 169 1 1 11 ILE CG2 C 6.276 0.167 -4.075 1.00 . A A . 11 ILE CG2 1 1
1 170 1 1 11 ILE H H 3.466 2.977 -2.791 1.00 . A A . 11 ILE H 1 1
1 171 1 1 11 ILE HA H 3.686 0.540 -2.426 1.00 . A A . 11 ILE HA 1 1
1 172 1 1 11 ILE HB H 5.814 2.199 -3.726 1.00 . A A . 11 ILE HB 1 1
1 173 1 1 11 ILE HD11 H 3.654 3.435 -4.890 1.00 . A A . 11 ILE HD11 1 1
1 174 1 1 11 ILE HD12 H 2.664 2.422 -5.967 1.00 . A A . 11 ILE HD12 1 1
1 175 1 1 11 ILE HD13 H 2.393 2.359 -4.217 1.00 . A A . 11 ILE HD13 1 1
1 176 1 1 11 ILE HG12 H 4.782 1.394 -5.820 1.00 . A A . 11 ILE HG12 1 1
1 177 1 1 11 ILE HG13 H 3.676 0.337 -4.943 1.00 . A A . 11 ILE HG13 1 1
1 178 1 1 11 ILE HG21 H 5.825 -0.843 -4.088 1.00 . A A . 11 ILE HG21 1 1
1 179 1 1 11 ILE HG22 H 6.728 0.336 -5.070 1.00 . A A . 11 ILE HG22 1 1
1 180 1 1 11 ILE HG23 H 7.117 0.148 -3.363 1.00 . A A . 11 ILE HG23 1 1
1 181 1 1 11 ILE N N 4.021 2.532 -2.057 1.00 . A A . 11 ILE N 1 1
1 182 1 1 11 ILE O O 5.491 1.066 0.029 1.00 . A A . 11 ILE O 1 1
1 183 1 1 12 ASN C C 5.217 -2.157 0.872 1.00 . A A . 12 ASN C 1 1
1 184 1 1 12 ASN CA C 6.204 -1.739 -0.269 1.00 . A A . 12 ASN CA 1 1
1 185 1 1 12 ASN CB C 7.606 -1.297 0.260 1.00 . A A . 12 ASN CB 1 1
1 186 1 1 12 ASN CG C 8.726 -1.191 -0.792 1.00 . A A . 12 ASN CG 1 1
1 187 1 1 12 ASN H H 5.354 -1.072 -2.212 1.00 . A A . 12 ASN H 1 1
1 188 1 1 12 ASN HA H 6.355 -2.672 -0.841 1.00 . A A . 12 ASN HA 1 1
1 189 1 1 12 ASN HB2 H 7.521 -0.355 0.836 1.00 . A A . 12 ASN HB2 1 1
1 190 1 1 12 ASN HB3 H 7.952 -2.034 1.010 1.00 . A A . 12 ASN HB3 1 1
1 191 1 1 12 ASN HD21 H 8.225 0.704 -1.157 1.00 . A A . 12 ASN HD21 1 1
1 192 1 1 12 ASN HD22 H 9.671 0.033 -2.066 1.00 . A A . 12 ASN HD22 1 1
1 193 1 1 12 ASN N N 5.557 -0.801 -1.245 1.00 . A A . 12 ASN N 1 1
1 194 1 1 12 ASN ND2 N 8.936 -0.011 -1.351 1.00 . A A . 12 ASN ND2 1 1
1 195 1 1 12 ASN O O 5.561 -2.201 2.057 1.00 . A A . 12 ASN O 1 1
1 196 1 1 12 ASN OD1 O 9.415 -2.164 -1.096 1.00 . A A . 12 ASN OD1 1 1
1 197 1 1 13 ASN C C 2.915 -4.512 1.580 1.00 . A A . 13 ASN C 1 1
1 198 1 1 13 ASN CA C 2.901 -2.980 1.320 1.00 . A A . 13 ASN CA 1 1
1 199 1 1 13 ASN CB C 1.580 -2.446 0.694 1.00 . A A . 13 ASN CB 1 1
1 200 1 1 13 ASN CG C 0.331 -2.571 1.589 1.00 . A A . 13 ASN CG 1 1
1 201 1 1 13 ASN H H 3.812 -2.235 -0.490 1.00 . A A . 13 ASN H 1 1
1 202 1 1 13 ASN HA H 3.041 -2.411 2.236 1.00 . A A . 13 ASN HA 1 1
1 203 1 1 13 ASN HB2 H 1.687 -1.368 0.462 1.00 . A A . 13 ASN HB2 1 1
1 204 1 1 13 ASN HB3 H 1.408 -2.921 -0.292 1.00 . A A . 13 ASN HB3 1 1
1 205 1 1 13 ASN HD21 H -0.381 -4.049 0.437 1.00 . A A . 13 ASN HD21 1 1
1 206 1 1 13 ASN HD22 H -1.396 -3.548 1.880 1.00 . A A . 13 ASN HD22 1 1
1 207 1 1 13 ASN N N 4.000 -2.553 0.450 1.00 . A A . 13 ASN N 1 1
1 208 1 1 13 ASN ND2 N -0.584 -3.469 1.258 1.00 . A A . 13 ASN ND2 1 1
1 209 1 1 13 ASN O O 2.345 -5.282 0.799 1.00 . A A . 13 ASN O 1 1
1 210 1 1 13 ASN OD1 O 0.180 -1.857 2.580 1.00 . A A . 13 ASN OD1 1 1
1 211 1 1 14 ALA C C 4.493 -6.409 4.442 1.00 . A A . 14 ALA C 1 1
1 212 1 1 14 ALA CA C 3.682 -6.339 3.112 1.00 . A A . 14 ALA CA 1 1
1 213 1 1 14 ALA CB C 4.238 -7.325 2.050 1.00 . A A . 14 ALA CB 1 1
1 214 1 1 14 ALA H H 3.757 -4.202 3.363 1.00 . A A . 14 ALA H 1 1
1 215 1 1 14 ALA HA H 2.647 -6.625 3.347 1.00 . A A . 14 ALA HA 1 1
1 216 1 1 14 ALA HB1 H 5.244 -7.031 1.698 1.00 . A A . 14 ALA HB1 1 1
1 217 1 1 14 ALA HB2 H 3.587 -7.400 1.160 1.00 . A A . 14 ALA HB2 1 1
1 218 1 1 14 ALA HB3 H 4.320 -8.351 2.456 1.00 . A A . 14 ALA HB3 1 1
1 219 1 1 14 ALA N N 3.593 -4.928 2.667 1.00 . A A . 14 ALA N 1 1
1 220 1 1 14 ALA O O 5.605 -6.947 4.485 1.00 . A A . 14 ALA O 1 1
1 221 1 1 15 TYR C C 5.957 -5.254 6.949 1.00 . A A . 15 TYR C 1 1
1 222 1 1 15 TYR CA C 4.514 -5.828 6.907 1.00 . A A . 15 TYR CA 1 1
1 223 1 1 15 TYR CB C 4.211 -7.192 7.562 1.00 . A A . 15 TYR CB 1 1
1 224 1 1 15 TYR CD1 C 3.331 -6.745 9.911 1.00 . A A . 15 TYR CD1 1 1
1 225 1 1 15 TYR CD2 C 5.502 -7.778 9.685 1.00 . A A . 15 TYR CD2 1 1
1 226 1 1 15 TYR CE1 C 3.455 -6.788 11.298 1.00 . A A . 15 TYR CE1 1 1
1 227 1 1 15 TYR CE2 C 5.625 -7.821 11.072 1.00 . A A . 15 TYR CE2 1 1
1 228 1 1 15 TYR CG C 4.355 -7.238 9.093 1.00 . A A . 15 TYR CG 1 1
1 229 1 1 15 TYR CZ C 4.601 -7.327 11.879 1.00 . A A . 15 TYR CZ 1 1
1 230 1 1 15 TYR H H 3.046 -5.372 5.457 1.00 . A A . 15 TYR H 1 1
1 231 1 1 15 TYR HA H 3.892 -5.099 7.467 1.00 . A A . 15 TYR HA 1 1
1 232 1 1 15 TYR HB2 H 3.154 -7.414 7.291 1.00 . A A . 15 TYR HB2 1 1
1 233 1 1 15 TYR HB3 H 4.819 -7.981 7.077 1.00 . A A . 15 TYR HB3 1 1
1 234 1 1 15 TYR HD1 H 2.436 -6.322 9.475 1.00 . A A . 15 TYR HD1 1 1
1 235 1 1 15 TYR HD2 H 6.305 -8.165 9.073 1.00 . A A . 15 TYR HD2 1 1
1 236 1 1 15 TYR HE1 H 2.659 -6.403 11.920 1.00 . A A . 15 TYR HE1 1 1
1 237 1 1 15 TYR HE2 H 6.515 -8.239 11.520 1.00 . A A . 15 TYR HE2 1 1
1 238 1 1 15 TYR HH H 3.926 -7.004 13.640 1.00 . A A . 15 TYR HH 1 1
1 239 1 1 15 TYR N N 3.924 -5.864 5.547 1.00 . A A . 15 TYR N 1 1
1 240 1 1 15 TYR O O 6.927 -5.906 7.346 1.00 . A A . 15 TYR O 1 1
1 241 1 1 15 TYR OH O 4.720 -7.372 13.245 1.00 . A A . 15 TYR OH 1 1
1 242 1 1 16 ASN C C 7.392 -2.105 7.535 1.00 . A A . 16 ASN C 1 1
1 243 1 1 16 ASN CA C 7.261 -3.184 6.415 1.00 . A A . 16 ASN CA 1 1
1 244 1 1 16 ASN CB C 7.321 -2.638 4.960 1.00 . A A . 16 ASN CB 1 1
1 245 1 1 16 ASN CG C 8.742 -2.325 4.462 1.00 . A A . 16 ASN CG 1 1
1 246 1 1 16 ASN H H 5.093 -3.659 6.206 1.00 . A A . 16 ASN H 1 1
1 247 1 1 16 ASN HA H 8.123 -3.855 6.577 1.00 . A A . 16 ASN HA 1 1
1 248 1 1 16 ASN HB2 H 6.831 -3.346 4.261 1.00 . A A . 16 ASN HB2 1 1
1 249 1 1 16 ASN HB3 H 6.705 -1.726 4.872 1.00 . A A . 16 ASN HB3 1 1
1 250 1 1 16 ASN HD21 H 9.135 -4.284 4.308 1.00 . A A . 16 ASN HD21 1 1
1 251 1 1 16 ASN HD22 H 10.519 -3.124 4.038 1.00 . A A . 16 ASN HD22 1 1
1 252 1 1 16 ASN N N 6.014 -3.993 6.497 1.00 . A A . 16 ASN N 1 1
1 253 1 1 16 ASN ND2 N 9.529 -3.348 4.161 1.00 . A A . 16 ASN ND2 1 1
1 254 1 1 16 ASN O O 7.814 -0.964 7.325 1.00 . A A . 16 ASN O 1 1
1 255 1 1 16 ASN OD1 O 9.149 -1.167 4.369 1.00 . A A . 16 ASN OD1 1 1
1 256 1 1 17 MET C C 6.216 -0.553 10.032 1.00 . A A . 17 MET C 1 1
1 257 1 1 17 MET CA C 7.111 -1.828 10.037 1.00 . A A . 17 MET CA 1 1
1 258 1 1 17 MET CB C 8.598 -1.655 10.451 1.00 . A A . 17 MET CB 1 1
1 259 1 1 17 MET CE C 8.444 -1.012 14.577 1.00 . A A . 17 MET CE 1 1
1 260 1 1 17 MET CG C 8.859 -1.024 11.829 1.00 . A A . 17 MET CG 1 1
1 261 1 1 17 MET H H 6.456 -3.376 8.574 1.00 . A A . 17 MET H 1 1
1 262 1 1 17 MET HA H 6.667 -2.508 10.791 1.00 . A A . 17 MET HA 1 1
1 263 1 1 17 MET HB2 H 9.111 -2.638 10.435 1.00 . A A . 17 MET HB2 1 1
1 264 1 1 17 MET HB3 H 9.092 -1.075 9.657 1.00 . A A . 17 MET HB3 1 1
1 265 1 1 17 MET HE1 H 8.024 -1.482 15.485 1.00 . A A . 17 MET HE1 1 1
1 266 1 1 17 MET HE2 H 8.014 0.002 14.486 1.00 . A A . 17 MET HE2 1 1
1 267 1 1 17 MET HE3 H 9.536 -0.916 14.715 1.00 . A A . 17 MET HE3 1 1
1 268 1 1 17 MET HG2 H 9.946 -0.975 12.024 1.00 . A A . 17 MET HG2 1 1
1 269 1 1 17 MET HG3 H 8.488 0.016 11.869 1.00 . A A . 17 MET HG3 1 1
1 270 1 1 17 MET N N 7.060 -2.571 8.749 1.00 . A A . 17 MET N 1 1
1 271 1 1 17 MET O O 6.703 0.582 10.067 1.00 . A A . 17 MET O 1 1
1 272 1 1 17 MET SD S 8.064 -2.005 13.120 1.00 . A A . 17 MET SD 1 1
1 273 1 1 18 SER C C 3.919 1.134 8.658 1.00 . A A . 18 SER C 1 1
1 274 1 1 18 SER CA C 3.839 0.280 9.958 1.00 . A A . 18 SER CA 1 1
1 275 1 1 18 SER CB C 3.790 1.122 11.261 1.00 . A A . 18 SER CB 1 1
1 276 1 1 18 SER H H 4.716 -1.741 9.611 1.00 . A A . 18 SER H 1 1
1 277 1 1 18 SER HA H 2.851 -0.226 9.928 1.00 . A A . 18 SER HA 1 1
1 278 1 1 18 SER HB2 H 4.747 1.645 11.446 1.00 . A A . 18 SER HB2 1 1
1 279 1 1 18 SER HB3 H 3.025 1.916 11.178 1.00 . A A . 18 SER HB3 1 1
1 280 1 1 18 SER HG H 3.467 0.893 13.143 1.00 . A A . 18 SER HG 1 1
1 281 1 1 18 SER N N 4.888 -0.792 9.977 1.00 . A A . 18 SER N 1 1
1 282 1 1 18 SER O O 4.214 2.334 8.684 1.00 . A A . 18 SER O 1 1
1 283 1 1 18 SER OG O 3.469 0.308 12.382 1.00 . A A . 18 SER OG 1 1
1 284 1 1 19 ILE C C 2.227 1.630 5.838 1.00 . A A . 19 ILE C 1 1
1 285 1 1 19 ILE CA C 3.657 1.100 6.171 1.00 . A A . 19 ILE CA 1 1
1 286 1 1 19 ILE CB C 4.316 0.122 5.130 1.00 . A A . 19 ILE CB 1 1
1 287 1 1 19 ILE CD1 C 5.599 1.915 3.710 1.00 . A A . 19 ILE CD1 1 1
1 288 1 1 19 ILE CG1 C 4.580 0.767 3.739 1.00 . A A . 19 ILE CG1 1 1
1 289 1 1 19 ILE CG2 C 3.581 -1.232 4.930 1.00 . A A . 19 ILE CG2 1 1
1 290 1 1 19 ILE H H 3.538 -0.544 7.662 1.00 . A A . 19 ILE H 1 1
1 291 1 1 19 ILE HA H 4.349 1.966 6.215 1.00 . A A . 19 ILE HA 1 1
1 292 1 1 19 ILE HB H 5.310 -0.136 5.543 1.00 . A A . 19 ILE HB 1 1
1 293 1 1 19 ILE HD11 H 5.249 2.795 4.280 1.00 . A A . 19 ILE HD11 1 1
1 294 1 1 19 ILE HD12 H 6.574 1.606 4.131 1.00 . A A . 19 ILE HD12 1 1
1 295 1 1 19 ILE HD13 H 5.782 2.253 2.674 1.00 . A A . 19 ILE HD13 1 1
1 296 1 1 19 ILE HG12 H 4.948 0.001 3.036 1.00 . A A . 19 ILE HG12 1 1
1 297 1 1 19 ILE HG13 H 3.629 1.118 3.305 1.00 . A A . 19 ILE HG13 1 1
1 298 1 1 19 ILE HG21 H 4.178 -1.933 4.320 1.00 . A A . 19 ILE HG21 1 1
1 299 1 1 19 ILE HG22 H 3.392 -1.747 5.889 1.00 . A A . 19 ILE HG22 1 1
1 300 1 1 19 ILE HG23 H 2.605 -1.113 4.424 1.00 . A A . 19 ILE HG23 1 1
1 301 1 1 19 ILE N N 3.636 0.470 7.522 1.00 . A A . 19 ILE N 1 1
1 302 1 1 19 ILE O O 1.334 0.866 5.457 1.00 . A A . 19 ILE O 1 1
1 303 1 1 20 ARG C C 0.897 4.697 4.632 1.00 . A A . 20 ARG C 1 1
1 304 1 1 20 ARG CA C 0.739 3.641 5.759 1.00 . A A . 20 ARG CA 1 1
1 305 1 1 20 ARG CB C 0.215 4.351 7.039 1.00 . A A . 20 ARG CB 1 1
1 306 1 1 20 ARG CD C 0.618 2.686 9.031 1.00 . A A . 20 ARG CD 1 1
1 307 1 1 20 ARG CG C -0.390 3.480 8.169 1.00 . A A . 20 ARG CG 1 1
1 308 1 1 20 ARG CZ C -0.037 2.687 11.460 1.00 . A A . 20 ARG CZ 1 1
1 309 1 1 20 ARG H H 2.860 3.464 6.343 1.00 . A A . 20 ARG H 1 1
1 310 1 1 20 ARG HA H -0.033 2.911 5.439 1.00 . A A . 20 ARG HA 1 1
1 311 1 1 20 ARG HB2 H 0.993 5.018 7.458 1.00 . A A . 20 ARG HB2 1 1
1 312 1 1 20 ARG HB3 H -0.593 5.043 6.731 1.00 . A A . 20 ARG HB3 1 1
1 313 1 1 20 ARG HD2 H 1.029 1.854 8.434 1.00 . A A . 20 ARG HD2 1 1
1 314 1 1 20 ARG HD3 H 1.492 3.313 9.291 1.00 . A A . 20 ARG HD3 1 1
1 315 1 1 20 ARG HG2 H -0.957 4.162 8.833 1.00 . A A . 20 ARG HG2 1 1
1 316 1 1 20 ARG HG3 H -1.150 2.795 7.749 1.00 . A A . 20 ARG HG3 1 1
1 317 1 1 20 ARG HH11 H 0.908 4.383 10.934 1.00 . A A . 20 ARG HH11 1 1
1 318 1 1 20 ARG HH12 H 0.374 4.232 12.683 1.00 . A A . 20 ARG HH12 1 1
1 319 1 1 20 ARG HH21 H -0.997 1.106 12.229 1.00 . A A . 20 ARG HH21 1 1
1 320 1 1 20 ARG HH22 H -0.631 2.502 13.362 1.00 . A A . 20 ARG HH22 1 1
1 321 1 1 20 ARG N N 2.033 2.950 6.020 1.00 . A A . 20 ARG N 1 1
1 322 1 1 20 ARG NE N 0.000 2.098 10.246 1.00 . A A . 20 ARG NE 1 1
1 323 1 1 20 ARG NH1 N 0.469 3.891 11.719 1.00 . A A . 20 ARG NH1 1 1
1 324 1 1 20 ARG NH2 N -0.613 2.031 12.451 1.00 . A A . 20 ARG NH2 1 1
1 325 1 1 20 ARG O O 1.978 5.189 4.300 1.00 . A A . 20 ARG O 1 1
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