NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
587053 |
2mtx   |
25190 | cing | 4-filtered-FRED | STAR | entry | full | 108 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2mtx
# This FRED archive file contains, for PDB entry <2mtx>:
#
# - 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_2mtx
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2mtx
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2266.64
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 $Apical_membrane_antigen_1 A . 1 1
stop_
save_
save_Apical_membrane_antigen_1
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "Apical membrane antigen 1"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code MIKSAFLPTGAFKADRYKSHX
_Entity.Number_of_monomers 21
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 MET . 1 1
2 ILE . 1 1
3 LYS . 1 1
4 SER . 1 1
5 ALA . 1 1
6 PHE . 1 1
7 LEU . 1 1
8 PRO . 1 1
9 THR . 1 1
10 GLY . 1 1
11 ALA . 1 1
12 PHE . 1 1
13 LYS . 1 1
14 ALA . 1 1
15 ASP . 1 1
16 ARG . 1 1
17 TYR . 1 1
18 LYS . 1 1
19 SER . 1 1
20 HIS . 1 1
21 NH2 $NH2 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
MET 1 1 1 1
ILE 2 2 1 1
LYS 3 3 1 1
SER 4 4 1 1
ALA 5 5 1 1
PHE 6 6 1 1
LEU 7 7 1 1
PRO 8 8 1 1
THR 9 9 1 1
GLY 10 10 1 1
ALA 11 11 1 1
PHE 12 12 1 1
LYS 13 13 1 1
ALA 14 14 1 1
ASP 15 15 1 1
ARG 16 16 1 1
TYR 17 17 1 1
LYS 18 18 1 1
SER 19 19 1 1
HIS 20 20 1 1
NH2 21 21 1 1
stop_
save_
save_NH2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID NH2
_Chem_comp.Type non-polymer
save_
save_Discover_distance_constraints_5_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
23 1 . . . 1 1
24 1 . . . 1 1
25 1 . . . 1 1
26 1 . . . 1 1
27 1 . . . 1 1
28 1 . . . 1 1
29 1 . . . 1 1
30 1 . . . 1 1
31 1 . . . 1 1
32 1 . . . 1 1
33 1 . . . 1 1
34 1 . . . 1 1
35 1 . . . 1 1
36 1 . . . 1 1
37 1 . . . 1 1
38 1 . . . 1 1
39 1 . . . 1 1
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
57 1 . . . 1 1
58 1 . . . 1 1
59 1 . . . 1 1
60 1 . . . 1 1
61 1 . . . 1 1
62 1 . . . 1 1
63 1 . . . 1 1
64 1 . . . 1 1
65 1 . . . 1 1
66 1 . . . 1 1
67 1 . . . 1 1
68 1 . . . 1 1
69 1 . . . 1 1
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
79 1 . . . 1 1
80 1 . . . 1 1
81 1 . . . 1 1
82 1 . . . 1 1
83 1 . . . 1 1
84 1 . . . 1 1
85 1 . . . 1 1
86 1 . . . 1 1
87 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 8 PRO HA 1 8 PRO HA 1 1
1 1 2 1 1 9 THR H 1 9 THR HN 1 1
2 1 1 1 1 12 PHE HA 1 12 PHE HA 1 1
2 1 2 1 1 13 LYS H 1 13 LYS HN 1 1
3 1 1 1 1 12 PHE H 1 12 PHE HN 1 1
3 1 2 1 1 12 PHE HA 1 12 PHE HA 1 1
4 1 1 1 1 15 ASP HA 1 15 ASP HA 1 1
4 1 2 1 1 16 ARG H 1 16 ARG HN 1 1
5 1 1 1 1 17 TYR H 1 17 TYR HN 1 1
5 1 2 1 1 17 TYR HA 1 17 TYR HA 1 1
6 1 1 1 1 17 TYR HA 1 17 TYR HA 1 1
6 1 2 1 1 18 LYS H 1 18 LYS HN 1 1
7 1 1 1 1 15 ASP HA 1 15 ASP HA 1 1
7 1 2 1 1 17 TYR H 1 17 TYR HN 1 1
8 1 1 1 1 6 PHE HA 1 6 PHE HA 1 1
8 1 2 1 1 7 LEU H 1 7 LEU HN 1 1
9 1 1 1 1 6 PHE H 1 6 PHE HN 1 1
9 1 2 1 1 6 PHE HA 1 6 PHE HA 1 1
10 1 1 1 1 15 ASP H 1 15 ASP HN 1 1
10 1 2 1 1 15 ASP HA 1 15 ASP HA 1 1
11 1 1 1 1 1 MET HA 1 1 MET HA 1 1
11 1 2 1 1 2 ILE H 1 2 ILE HN 1 1
12 1 1 1 1 2 ILE H 1 2 ILE HN 1 1
12 1 2 1 1 2 ILE HA 1 2 ILE HA 1 1
13 1 1 1 1 2 ILE HA 1 2 ILE HA 1 1
13 1 2 1 1 3 LYS H 1 3 LYS HN 1 1
14 1 1 1 1 19 SER HA 1 19 SER HA 1 1
14 1 2 1 1 20 HIS H 1 20 HIS HN 1 1
15 1 1 1 1 9 THR HA 1 9 THR HA 1 1
15 1 2 1 1 10 GLY H 1 10 GLY HN 1 1
16 1 1 1 1 14 ALA HA 1 14 ALA HA 1 1
16 1 2 1 1 15 ASP H 1 15 ASP HN 1 1
17 1 1 1 1 5 ALA H 1 5 ALA HN 1 1
17 1 2 1 1 5 ALA HA 1 5 ALA HA 1 1
18 1 1 1 1 4 SER HA 1 4 SER HA 1 1
18 1 2 1 1 5 ALA H 1 5 ALA HN 1 1
19 1 1 1 1 18 LYS HA 1 18 LYS HA 1 1
19 1 2 1 1 19 SER H 1 19 SER HN 1 1
20 1 1 1 1 3 LYS HA 1 3 LYS HA 1 1
20 1 2 1 1 4 SER H 1 4 SER HN 1 1
21 1 1 1 1 18 LYS H 1 18 LYS HN 1 1
21 1 2 1 1 18 LYS HA 1 18 LYS HA 1 1
22 1 1 1 1 16 ARG HA 1 16 ARG HA 1 1
22 1 2 1 1 17 TYR H 1 17 TYR HN 1 1
23 1 1 1 1 16 ARG H 1 16 ARG HN 1 1
23 1 2 1 1 16 ARG HA 1 16 ARG HA 1 1
24 1 1 1 1 11 ALA H 1 11 ALA HN 1 1
24 1 2 1 1 11 ALA HA 1 11 ALA HA 1 1
25 1 1 1 1 13 LYS H 1 13 LYS HN 1 1
25 1 2 1 1 13 LYS HA 1 13 LYS HA 1 1
26 1 1 1 1 9 THR H 1 9 THR HN 1 1
26 1 2 1 1 9 THR HA 1 9 THR HA 1 1
27 1 1 1 1 5 ALA HA 1 5 ALA HA 1 1
27 1 2 1 1 6 PHE H 1 6 PHE HN 1 1
28 1 1 1 1 13 LYS HA 1 13 LYS HA 1 1
28 1 2 1 1 14 ALA H 1 14 ALA HN 1 1
29 1 1 1 1 20 HIS H 1 20 HIS HN 1 1
29 1 2 1 1 20 HIS HA 1 20 HIS HA 1 1
30 1 1 1 1 10 GLY QA 1 10 GLY HA* 1 1
30 1 2 1 1 11 ALA H 1 11 ALA HN 1 1
31 1 1 1 1 15 ASP H 1 15 ASP HN 1 1
31 1 2 1 1 15 ASP QB 1 15 ASP HB* 1 1
32 1 1 1 1 15 ASP QB 1 15 ASP HB* 1 1
32 1 2 1 1 16 ARG H 1 16 ARG HN 1 1
33 1 1 1 1 6 PHE H 1 6 PHE HN 1 1
33 1 2 1 1 6 PHE HB3 1 6 PHE HBS 1 1
34 1 1 1 1 17 TYR H 1 17 TYR HN 1 1
34 1 2 1 1 17 TYR HB3 1 17 TYR HBS 1 1
35 1 1 1 1 17 TYR H 1 17 TYR HN 1 1
35 1 2 1 1 17 TYR HB2 1 17 TYR HBR 1 1
36 1 1 1 1 16 ARG H 1 16 ARG HN 1 1
36 1 2 1 1 16 ARG QD 1 16 ARG HD* 1 1
37 1 1 1 1 6 PHE H 1 6 PHE HN 1 1
37 1 2 1 1 6 PHE HB2 1 6 PHE HBR 1 1
38 1 1 1 1 12 PHE H 1 12 PHE HN 1 1
38 1 2 1 1 12 PHE HB3 1 12 PHE HBS 1 1
39 1 1 1 1 6 PHE HB3 1 6 PHE HBS 1 1
39 1 2 1 1 6 PHE QD 1 6 PHE HD* 1 1
40 1 1 1 1 6 PHE HB2 1 6 PHE HBR 1 1
40 1 2 1 1 6 PHE QD 1 6 PHE HD* 1 1
41 1 1 1 1 17 TYR HB3 1 17 TYR HBS 1 1
41 1 2 1 1 17 TYR QD 1 17 TYR HD* 1 1
42 1 1 1 1 17 TYR HB2 1 17 TYR HBR 1 1
42 1 2 1 1 17 TYR QD 1 17 TYR HD* 1 1
43 1 1 1 1 12 PHE H 1 12 PHE HN 1 1
43 1 2 1 1 12 PHE HB2 1 12 PHE HBR 1 1
44 1 1 1 1 3 LYS H 1 3 LYS HN 1 1
44 1 2 1 1 3 LYS HB3 1 3 LYS HBS 1 1
45 1 1 1 1 3 LYS H 1 3 LYS HN 1 1
45 1 2 1 1 3 LYS HB2 1 3 LYS HBR 1 1
46 1 1 1 1 2 ILE H 1 2 ILE HN 1 1
46 1 2 1 1 2 ILE HB 1 2 ILE HB 1 1
47 1 1 1 1 5 ALA H 1 5 ALA HN 1 1
47 1 2 1 1 5 ALA MB 1 5 ALA HB* 1 1
48 1 1 1 1 11 ALA H 1 11 ALA HN 1 1
48 1 2 1 1 11 ALA MB 1 11 ALA HB* 1 1
49 1 1 1 1 14 ALA H 1 14 ALA HN 1 1
49 1 2 1 1 14 ALA MB 1 14 ALA HB* 1 1
50 1 1 1 1 13 LYS H 1 13 LYS HN 1 1
50 1 2 1 1 13 LYS QG 1 13 LYS HG* 1 1
51 1 1 1 1 18 LYS H 1 18 LYS HN 1 1
51 1 2 1 1 18 LYS QG 1 18 LYS HG* 1 1
52 1 1 1 1 7 LEU H 1 7 LEU HN 1 1
52 1 2 1 1 7 LEU QB 1 7 LEU HB* 1 1
53 1 1 1 1 18 LYS H 1 18 LYS HN 1 1
53 1 2 1 1 18 LYS HB3 1 18 LYS HBS 1 1
54 1 1 1 1 18 LYS H 1 18 LYS HN 1 1
54 1 2 1 1 18 LYS HB2 1 18 LYS HBR 1 1
55 1 1 1 1 13 LYS H 1 13 LYS HN 1 1
55 1 2 1 1 13 LYS HB2 1 13 LYS HBR 1 1
56 1 1 1 1 13 LYS H 1 13 LYS HN 1 1
56 1 2 1 1 13 LYS HB3 1 13 LYS HBS 1 1
57 1 1 1 1 16 ARG H 1 16 ARG HN 1 1
57 1 2 1 1 16 ARG QB 1 16 ARG HB* 1 1
58 1 1 1 1 9 THR H 1 9 THR HN 1 1
58 1 2 1 1 9 THR HG1 1 9 THR HG* 1 1
58 1 2 1 1 9 THR MG 1 9 THR HG* 1 1
59 1 1 1 1 7 LEU H 1 7 LEU HN 1 1
59 1 2 1 1 7 LEU QD 1 7 LEU HD* 1 1
60 1 1 1 1 12 PHE HA 1 12 PHE HA 1 1
60 1 2 1 1 12 PHE QD 1 12 PHE HD* 1 1
61 1 1 1 1 6 PHE HA 1 6 PHE HA 1 1
61 1 2 1 1 6 PHE QD 1 6 PHE HD* 1 1
62 1 1 1 1 17 TYR HA 1 17 TYR HA 1 1
62 1 2 1 1 17 TYR QD 1 17 TYR HD* 1 1
63 1 1 1 1 12 PHE HA 1 12 PHE HA 1 1
63 1 2 1 1 12 PHE HB2 1 12 PHE HBR 1 1
64 1 1 1 1 6 PHE HA 1 6 PHE HA 1 1
64 1 2 1 1 6 PHE HB2 1 6 PHE HBR 1 1
65 1 1 1 1 6 PHE HA 1 6 PHE HA 1 1
65 1 2 1 1 6 PHE HB3 1 6 PHE HBS 1 1
66 1 1 1 1 17 TYR HA 1 17 TYR HA 1 1
66 1 2 1 1 17 TYR HB3 1 17 TYR HBS 1 1
67 1 1 1 1 12 PHE HA 1 12 PHE HA 1 1
67 1 2 1 1 12 PHE HB3 1 12 PHE HBS 1 1
68 1 1 1 1 17 TYR HA 1 17 TYR HA 1 1
68 1 2 1 1 17 TYR HB2 1 17 TYR HBR 1 1
69 1 1 1 1 8 PRO HA 1 8 PRO HA 1 1
69 1 2 1 1 8 PRO QG 1 8 PRO HG* 1 1
70 1 1 1 1 7 LEU HA 1 7 LEU HA 1 1
70 1 2 1 1 7 LEU HG 1 7 LEU HG 1 1
71 1 1 1 1 3 LYS HA 1 3 LYS HA 1 1
71 1 2 1 1 3 LYS HB2 1 3 LYS HBR 1 1
72 1 1 1 1 3 LYS HA 1 3 LYS HA 1 1
72 1 2 1 1 3 LYS HB3 1 3 LYS HBS 1 1
73 1 1 1 1 18 LYS HA 1 18 LYS HA 1 1
73 1 2 1 1 18 LYS HB2 1 18 LYS HBR 1 1
74 1 1 1 1 18 LYS HA 1 18 LYS HA 1 1
74 1 2 1 1 18 LYS HB3 1 18 LYS HBS 1 1
75 1 1 1 1 2 ILE HA 1 2 ILE HA 1 1
75 1 2 1 1 2 ILE HB 1 2 ILE HB 1 1
76 1 1 1 1 13 LYS HA 1 13 LYS HA 1 1
76 1 2 1 1 13 LYS HB2 1 13 LYS HBR 1 1
77 1 1 1 1 13 LYS HA 1 13 LYS HA 1 1
77 1 2 1 1 13 LYS HB3 1 13 LYS HBS 1 1
78 1 1 1 1 13 LYS HA 1 13 LYS HA 1 1
78 1 2 1 1 13 LYS QD 1 13 LYS HD* 1 1
79 1 1 1 1 8 PRO HA 1 8 PRO HA 1 1
79 1 2 1 1 8 PRO HB3 1 8 PRO HBS 1 1
80 1 1 1 1 13 LYS HA 1 13 LYS HA 1 1
80 1 2 1 1 13 LYS QG 1 13 LYS HG* 1 1
81 1 1 1 1 2 ILE HA 1 2 ILE HA 1 1
81 1 2 1 1 2 ILE MD 1 2 ILE HD1* 1 1
82 1 1 1 1 7 LEU HA 1 7 LEU HA 1 1
82 1 2 1 1 7 LEU QD 1 7 LEU HD* 1 1
83 1 1 1 1 7 LEU HA 1 7 LEU HA 1 1
83 1 2 1 1 8 PRO HD2 1 8 PRO HDS 1 1
84 1 1 1 1 7 LEU HA 1 7 LEU HA 1 1
84 1 2 1 1 8 PRO HD3 1 8 PRO HDR 1 1
85 1 1 1 1 15 ASP H 1 15 ASP HN 1 1
85 1 2 1 1 16 ARG H 1 16 ARG HN 1 1
86 1 1 1 1 13 LYS H 1 13 LYS HN 1 1
86 1 2 1 1 14 ALA H 1 14 ALA HN 1 1
87 1 1 1 1 14 ALA H 1 14 ALA HN 1 1
87 1 2 1 1 15 ASP H 1 15 ASP 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 . . . . . 2.8 1.8 2.8 1 1
2 1 . . . . . 2.8 1.8 2.8 1 1
3 1 . . . . . 2.8 1.8 2.8 1 1
4 1 . . . . . 2.8 1.8 2.8 1 1
5 1 . . . . . 2.8 1.8 2.8 1 1
6 1 . . . . . 2.8 1.8 2.8 1 1
7 1 . . . . . 3.5 2.8 3.5 1 1
8 1 . . . . . 2.8 1.8 2.8 1 1
9 1 . . . . . 2.8 1.8 2.8 1 1
10 1 . . . . . 2.8 1.8 2.8 1 1
11 1 . . . . . 2.8 1.8 2.8 1 1
12 1 . . . . . 3.5 2.8 3.5 1 1
13 1 . . . . . 2.8 1.8 2.8 1 1
14 1 . . . . . 2.8 1.8 2.8 1 1
15 1 . . . . . 2.8 1.8 2.8 1 1
16 1 . . . . . 3.5 2.8 3.5 1 1
17 1 . . . . . 2.8 1.8 2.8 1 1
18 1 . . . . . 2.8 1.8 2.8 1 1
19 1 . . . . . 2.8 1.8 2.8 1 1
20 1 . . . . . 2.8 1.8 2.8 1 1
21 1 . . . . . 2.8 1.8 2.8 1 1
22 1 . . . . . 2.8 1.8 2.8 1 1
23 1 . . . . . 2.8 1.8 2.8 1 1
24 1 . . . . . 2.8 1.8 2.8 1 1
25 1 . . . . . 2.8 1.8 2.8 1 1
26 1 . . . . . 2.8 1.8 2.8 1 1
27 1 . . . . . 2.8 1.8 2.8 1 1
28 1 . . . . . 2.8 1.8 2.8 1 1
29 1 . . . . . 3.5 2.8 3.5 1 1
30 1 . . . . . 2.8 1.8 3.8 1 1
31 1 . . . . . 2.8 1.8 3.8 1 1
32 1 . . . . . 3.5 2.8 4.5 1 1
33 1 . . . . . 2.8 1.8 2.8 1 1
34 1 . . . . . 2.8 1.8 2.8 1 1
35 1 . . . . . 2.8 1.8 2.8 1 1
36 1 . . . . . 3.5 2.8 4.5 1 1
37 1 . . . . . 2.8 1.8 2.8 1 1
38 1 . . . . . 2.8 1.8 2.8 1 1
39 1 . . . . . 2.8 1.8 4.8 1 1
40 1 . . . . . 2.8 1.8 4.8 1 1
41 1 . . . . . 2.8 1.8 4.8 1 1
42 1 . . . . . 2.8 1.8 4.8 1 1
43 1 . . . . . 3.5 2.8 3.5 1 1
44 1 . . . . . 2.8 1.8 2.8 1 1
45 1 . . . . . 2.8 1.8 2.8 1 1
46 1 . . . . . 2.8 1.8 2.8 1 1
47 1 . . . . . 2.8 1.8 3.8 1 1
48 1 . . . . . 2.8 1.8 3.8 1 1
49 1 . . . . . 2.8 1.8 3.8 1 1
50 1 . . . . . 5.0 3.5 6.0 1 1
51 1 . . . . . 5.0 3.5 6.0 1 1
52 1 . . . . . 2.8 1.8 3.8 1 1
53 1 . . . . . 2.8 1.8 2.8 1 1
54 1 . . . . . 2.8 1.8 2.8 1 1
55 1 . . . . . 2.8 1.8 2.8 1 1
56 1 . . . . . 2.8 1.8 2.8 1 1
57 1 . . . . . 2.8 1.8 3.8 1 1
58 1 . . . . . 2.8 1.8 2.8 1 1
59 1 . . . . . 2.8 1.8 5.2 1 1
60 1 . . . . . 2.8 1.8 4.8 1 1
61 1 . . . . . 3.5 2.8 5.5 1 1
62 1 . . . . . 2.8 1.8 4.8 1 1
63 1 . . . . . 2.8 1.8 2.8 1 1
64 1 . . . . . 2.8 1.8 2.8 1 1
65 1 . . . . . 2.8 1.8 2.8 1 1
66 1 . . . . . 2.8 1.8 2.8 1 1
67 1 . . . . . 2.8 1.8 2.8 1 1
68 1 . . . . . 2.8 1.8 2.8 1 1
69 1 . . . . . 2.8 1.8 3.8 1 1
70 1 . . . . . 2.8 1.8 2.8 1 1
71 1 . . . . . 3.5 2.8 3.5 1 1
72 1 . . . . . 3.5 2.8 3.5 1 1
73 1 . . . . . 2.8 1.8 2.8 1 1
74 1 . . . . . 3.5 2.8 3.5 1 1
75 1 . . . . . 2.8 1.8 2.8 1 1
76 1 . . . . . 2.8 1.8 2.8 1 1
77 1 . . . . . 3.5 2.8 3.5 1 1
78 1 . . . . . 2.8 1.8 3.8 1 1
79 1 . . . . . 2.8 1.8 2.8 1 1
80 1 . . . . . 2.8 1.8 3.8 1 1
81 1 . . . . . 2.8 1.8 3.8 1 1
82 1 . . . . . 2.8 1.8 5.2 1 1
83 1 . . . . . 2.8 1.8 2.8 1 1
84 1 . . . . . 2.8 1.8 2.8 1 1
85 1 . . . . . 2.8 1.8 2.8 1 1
86 1 . . . . . 3.5 2.8 3.5 1 1
87 1 . . . . . 2.8 1.8 2.8 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 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 12 PHE O 1 12 PHE O 1 2
1 1 2 1 1 16 ARG H 1 16 ARG HN 1 2
2 1 1 1 1 13 LYS O 1 13 LYS O 1 2
2 1 2 1 1 17 TYR H 1 17 TYR 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 MET CA 1 1 1 MET C 1 1 2 ILE N 1 1 2 ILE CA 178.0 179.99998 1 1 MET CA 1 1 MET C 1 2 ILE N 1 2 ILE CA 1 1
2 . 1 1 2 ILE CA 1 1 2 ILE C 1 1 3 LYS N 1 1 3 LYS CA 178.0 179.99998 1 2 ILE CA 1 2 ILE C 1 3 LYS N 1 3 LYS CA 1 1
3 . 1 1 3 LYS CA 1 1 3 LYS C 1 1 4 SER N 1 1 4 SER CA 178.0 179.99998 1 3 LYS CA 1 3 LYS 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 ALA N 1 1 5 ALA CA 178.0 179.99998 1 4 SER CA 1 4 SER C 1 5 ALA N 1 5 ALA CA 1 1
5 . 1 1 5 ALA CA 1 1 5 ALA C 1 1 6 PHE N 1 1 6 PHE CA 178.0 179.99998 1 5 ALA CA 1 5 ALA C 1 6 PHE N 1 6 PHE CA 1 1
6 . 1 1 6 PHE CA 1 1 6 PHE C 1 1 7 LEU N 1 1 7 LEU CA 178.0 179.99998 1 6 PHE CA 1 6 PHE C 1 7 LEU N 1 7 LEU CA 1 1
7 . 1 1 7 LEU CA 1 1 7 LEU C 1 1 8 PRO N 1 1 8 PRO CA 178.0 179.99998 1 7 LEU CA 1 7 LEU C 1 8 PRO N 1 8 PRO CA 1 1
8 . 1 1 8 PRO CA 1 1 8 PRO C 1 1 9 THR N 1 1 9 THR CA 178.0 179.99998 1 8 PRO CA 1 8 PRO 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 GLY N 1 1 10 GLY CA 178.0 179.99998 1 9 THR CA 1 9 THR C 1 10 GLY N 1 10 GLY CA 1 1
10 . 1 1 10 GLY CA 1 1 10 GLY C 1 1 11 ALA N 1 1 11 ALA CA 178.0 179.99998 1 10 GLY CA 1 10 GLY C 1 11 ALA N 1 11 ALA CA 1 1
11 . 1 1 11 ALA CA 1 1 11 ALA C 1 1 12 PHE N 1 1 12 PHE CA 178.0 179.99998 1 11 ALA CA 1 11 ALA C 1 12 PHE N 1 12 PHE CA 1 1
12 . 1 1 12 PHE CA 1 1 12 PHE C 1 1 13 LYS N 1 1 13 LYS CA 178.0 179.99998 1 12 PHE CA 1 12 PHE C 1 13 LYS N 1 13 LYS CA 1 1
13 . 1 1 13 LYS CA 1 1 13 LYS C 1 1 14 ALA N 1 1 14 ALA CA 178.0 179.99998 1 13 LYS CA 1 13 LYS 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 ASP N 1 1 15 ASP CA 178.0 179.99998 1 14 ALA CA 1 14 ALA C 1 15 ASP N 1 15 ASP CA 1 1
15 . 1 1 15 ASP CA 1 1 15 ASP C 1 1 16 ARG N 1 1 16 ARG CA 178.0 179.99998 1 15 ASP CA 1 15 ASP C 1 16 ARG N 1 16 ARG CA 1 1
16 . 1 1 16 ARG CA 1 1 16 ARG C 1 1 17 TYR N 1 1 17 TYR CA 178.0 179.99998 1 16 ARG CA 1 16 ARG C 1 17 TYR N 1 17 TYR CA 1 1
17 . 1 1 17 TYR CA 1 1 17 TYR C 1 1 18 LYS N 1 1 18 LYS CA 178.0 179.99998 1 17 TYR CA 1 17 TYR C 1 18 LYS N 1 18 LYS CA 1 1
18 . 1 1 18 LYS CA 1 1 18 LYS C 1 1 19 SER N 1 1 19 SER CA 178.0 179.99998 1 18 LYS CA 1 18 LYS C 1 19 SER N 1 19 SER CA 1 1
19 . 1 1 19 SER CA 1 1 19 SER C 1 1 20 HIS N 1 1 20 HIS CA 178.0 179.99998 1 19 SER CA 1 19 SER C 1 20 HIS N 1 20 HIS 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 MET C C -21.296 -0.889 1.527 1.00 . A A . 1 MET C 1 1
1 2 1 1 1 MET CA C -21.808 -0.931 2.994 1.00 . A A . 1 MET CA 1 1
1 3 1 1 1 MET CB C -22.071 -2.394 3.445 1.00 . A A . 1 MET CB 1 1
1 4 1 1 1 MET CE C -19.812 -3.343 5.877 1.00 . A A . 1 MET CE 1 1
1 5 1 1 1 MET CG C -22.356 -2.585 4.948 1.00 . A A . 1 MET CG 1 1
1 6 1 1 1 MET H1 H -23.965 -0.502 2.855 1.00 . A A . 1 MET H1 1 1
1 7 1 1 1 MET HA H -21.025 -0.537 3.672 1.00 . A A . 1 MET HA 1 1
1 8 1 1 1 MET HB2 H -22.906 -2.831 2.863 1.00 . A A . 1 MET HB2 1 1
1 9 1 1 1 MET HB3 H -21.194 -3.018 3.190 1.00 . A A . 1 MET HB3 1 1
1 10 1 1 1 MET HE1 H -18.925 -3.128 6.500 1.00 . A A . 1 MET HE1 1 1
1 11 1 1 1 MET HE2 H -20.271 -4.278 6.246 1.00 . A A . 1 MET HE2 1 1
1 12 1 1 1 MET HE3 H -19.469 -3.510 4.841 1.00 . A A . 1 MET HE3 1 1
1 13 1 1 1 MET HG2 H -23.278 -2.049 5.237 1.00 . A A . 1 MET HG2 1 1
1 14 1 1 1 MET HG3 H -22.541 -3.651 5.175 1.00 . A A . 1 MET HG3 1 1
1 15 1 1 1 MET N N -23.049 -0.113 3.105 1.00 . A A . 1 MET N 1 1
1 16 1 1 1 MET O O -21.974 -1.361 0.607 1.00 . A A . 1 MET O 1 1
1 17 1 1 1 MET SD S -20.986 -1.972 5.959 1.00 . A A . 1 MET SD 1 1
1 18 1 1 2 ILE C C -18.672 -1.518 -0.372 1.00 . A A . 2 ILE C 1 1
1 19 1 1 2 ILE CA C -19.446 -0.210 -0.013 1.00 . A A . 2 ILE CA 1 1
1 20 1 1 2 ILE CB C -18.576 1.100 -0.108 1.00 . A A . 2 ILE CB 1 1
1 21 1 1 2 ILE CD1 C -19.105 1.668 -2.614 1.00 . A A . 2 ILE CD1 1 1
1 22 1 1 2 ILE CG1 C -18.038 1.414 -1.538 1.00 . A A . 2 ILE CG1 1 1
1 23 1 1 2 ILE CG2 C -17.386 1.164 0.886 1.00 . A A . 2 ILE CG2 1 1
1 24 1 1 2 ILE H H -19.633 0.028 2.177 1.00 . A A . 2 ILE H 1 1
1 25 1 1 2 ILE HA H -20.267 -0.067 -0.745 1.00 . A A . 2 ILE HA 1 1
1 26 1 1 2 ILE HB H -19.241 1.942 0.165 1.00 . A A . 2 ILE HB 1 1
1 27 1 1 2 ILE HD11 H -19.719 0.770 -2.810 1.00 . A A . 2 ILE HD11 1 1
1 28 1 1 2 ILE HD12 H -18.639 1.954 -3.574 1.00 . A A . 2 ILE HD12 1 1
1 29 1 1 2 ILE HD13 H -19.790 2.487 -2.325 1.00 . A A . 2 ILE HD13 1 1
1 30 1 1 2 ILE HG12 H -17.396 2.314 -1.502 1.00 . A A . 2 ILE HG12 1 1
1 31 1 1 2 ILE HG13 H -17.369 0.602 -1.881 1.00 . A A . 2 ILE HG13 1 1
1 32 1 1 2 ILE HG21 H -17.711 1.008 1.931 1.00 . A A . 2 ILE HG21 1 1
1 33 1 1 2 ILE HG22 H -16.884 2.150 0.861 1.00 . A A . 2 ILE HG22 1 1
1 34 1 1 2 ILE HG23 H -16.614 0.403 0.667 1.00 . A A . 2 ILE HG23 1 1
1 35 1 1 2 ILE N N -20.086 -0.331 1.330 1.00 . A A . 2 ILE N 1 1
1 36 1 1 2 ILE O O -17.817 -1.979 0.392 1.00 . A A . 2 ILE O 1 1
1 37 1 1 3 LYS C C -17.143 -2.835 -2.999 1.00 . A A . 3 LYS C 1 1
1 38 1 1 3 LYS CA C -18.305 -3.306 -2.073 1.00 . A A . 3 LYS CA 1 1
1 39 1 1 3 LYS CB C -19.368 -4.187 -2.806 1.00 . A A . 3 LYS CB 1 1
1 40 1 1 3 LYS CD C -19.933 -6.472 -3.844 1.00 . A A . 3 LYS CD 1 1
1 41 1 1 3 LYS CE C -19.445 -7.905 -4.127 1.00 . A A . 3 LYS CE 1 1
1 42 1 1 3 LYS CG C -18.882 -5.623 -3.101 1.00 . A A . 3 LYS CG 1 1
1 43 1 1 3 LYS H H -19.703 -1.598 -2.093 1.00 . A A . 3 LYS H 1 1
1 44 1 1 3 LYS HA H -17.874 -3.889 -1.224 1.00 . A A . 3 LYS HA 1 1
1 45 1 1 3 LYS HB2 H -20.325 -4.252 -2.240 1.00 . A A . 3 LYS HB2 1 1
1 46 1 1 3 LYS HB3 H -19.660 -3.698 -3.757 1.00 . A A . 3 LYS HB3 1 1
1 47 1 1 3 LYS HD2 H -20.865 -6.507 -3.246 1.00 . A A . 3 LYS HD2 1 1
1 48 1 1 3 LYS HD3 H -20.200 -5.974 -4.795 1.00 . A A . 3 LYS HD3 1 1
1 49 1 1 3 LYS HE2 H -18.522 -7.886 -4.736 1.00 . A A . 3 LYS HE2 1 1
1 50 1 1 3 LYS HE3 H -19.183 -8.418 -3.183 1.00 . A A . 3 LYS HE3 1 1
1 51 1 1 3 LYS HG2 H -17.952 -5.584 -3.699 1.00 . A A . 3 LYS HG2 1 1
1 52 1 1 3 LYS HG3 H -18.610 -6.119 -2.151 1.00 . A A . 3 LYS HG3 1 1
1 53 1 1 3 LYS HZ2 H -21.311 -8.777 -4.252 1.00 . A A . 3 LYS HZ2 1 1
1 54 1 1 3 LYS HZ3 H -20.138 -9.653 -4.977 1.00 . A A . 3 LYS HZ3 1 1
1 55 1 1 3 LYS N N -18.979 -2.086 -1.555 1.00 . A A . 3 LYS N 1 1
1 56 1 1 3 LYS NZ N -20.470 -8.693 -4.833 1.00 . A A . 3 LYS NZ 1 1
1 57 1 1 3 LYS O O -17.358 -2.488 -4.166 1.00 . A A . 3 LYS O 1 1
1 58 1 1 4 SER C C -13.443 -3.068 -2.574 1.00 . A A . 4 SER C 1 1
1 59 1 1 4 SER CA C -14.696 -2.384 -3.185 1.00 . A A . 4 SER CA 1 1
1 60 1 1 4 SER CB C -14.552 -0.839 -3.193 1.00 . A A . 4 SER CB 1 1
1 61 1 1 4 SER H H -15.875 -3.117 -1.468 1.00 . A A . 4 SER H 1 1
1 62 1 1 4 SER HA H -14.799 -2.701 -4.243 1.00 . A A . 4 SER HA 1 1
1 63 1 1 4 SER HB2 H -13.648 -0.540 -3.756 1.00 . A A . 4 SER HB2 1 1
1 64 1 1 4 SER HB3 H -15.400 -0.379 -3.735 1.00 . A A . 4 SER HB3 1 1
1 65 1 1 4 SER HG H -15.309 -0.543 -1.447 1.00 . A A . 4 SER HG 1 1
1 66 1 1 4 SER N N -15.915 -2.810 -2.446 1.00 . A A . 4 SER N 1 1
1 67 1 1 4 SER O O -13.221 -3.020 -1.358 1.00 . A A . 4 SER O 1 1
1 68 1 1 4 SER OG O -14.491 -0.288 -1.880 1.00 . A A . 4 SER OG 1 1
1 69 1 1 5 ALA C C -10.235 -3.385 -2.617 1.00 . A A . 5 ALA C 1 1
1 70 1 1 5 ALA CA C -11.366 -4.372 -3.023 1.00 . A A . 5 ALA CA 1 1
1 71 1 1 5 ALA CB C -10.903 -5.293 -4.168 1.00 . A A . 5 ALA CB 1 1
1 72 1 1 5 ALA H H -12.941 -3.736 -4.402 1.00 . A A . 5 ALA H 1 1
1 73 1 1 5 ALA HA H -11.637 -5.035 -2.182 1.00 . A A . 5 ALA HA 1 1
1 74 1 1 5 ALA HB1 H -11.680 -6.031 -4.442 1.00 . A A . 5 ALA HB1 1 1
1 75 1 1 5 ALA HB2 H -10.006 -5.874 -3.881 1.00 . A A . 5 ALA HB2 1 1
1 76 1 1 5 ALA HB3 H -10.646 -4.730 -5.085 1.00 . A A . 5 ALA HB3 1 1
1 77 1 1 5 ALA N N -12.604 -3.673 -3.440 1.00 . A A . 5 ALA N 1 1
1 78 1 1 5 ALA O O -9.825 -2.532 -3.411 1.00 . A A . 5 ALA O 1 1
1 79 1 1 6 PHE C C -7.249 -3.025 -1.411 1.00 . A A . 6 PHE C 1 1
1 80 1 1 6 PHE CA C -8.653 -2.674 -0.829 1.00 . A A . 6 PHE CA 1 1
1 81 1 1 6 PHE CB C -8.688 -2.714 0.718 1.00 . A A . 6 PHE CB 1 1
1 82 1 1 6 PHE CD1 C -7.847 -0.419 1.465 1.00 . A A . 6 PHE CD1 1 1
1 83 1 1 6 PHE CD2 C -6.517 -2.360 2.014 1.00 . A A . 6 PHE CD2 1 1
1 84 1 1 6 PHE CE1 C -6.883 0.402 2.044 1.00 . A A . 6 PHE CE1 1 1
1 85 1 1 6 PHE CE2 C -5.559 -1.537 2.599 1.00 . A A . 6 PHE CE2 1 1
1 86 1 1 6 PHE CG C -7.669 -1.808 1.441 1.00 . A A . 6 PHE CG 1 1
1 87 1 1 6 PHE CZ C -5.739 -0.156 2.609 1.00 . A A . 6 PHE CZ 1 1
1 88 1 1 6 PHE H H -10.220 -4.204 -0.781 1.00 . A A . 6 PHE H 1 1
1 89 1 1 6 PHE HA H -8.928 -1.643 -1.060 1.00 . A A . 6 PHE HA 1 1
1 90 1 1 6 PHE HB2 H -9.704 -2.457 1.079 1.00 . A A . 6 PHE HB2 1 1
1 91 1 1 6 PHE HB3 H -8.551 -3.759 1.013 1.00 . A A . 6 PHE HB3 1 1
1 92 1 1 6 PHE HD1 H -8.723 0.029 1.016 1.00 . A A . 6 PHE HD1 1 1
1 93 1 1 6 PHE HD2 H -6.350 -3.428 1.993 1.00 . A A . 6 PHE HD2 1 1
1 94 1 1 6 PHE HE1 H -7.021 1.474 2.052 1.00 . A A . 6 PHE HE1 1 1
1 95 1 1 6 PHE HE2 H -4.675 -1.968 3.043 1.00 . A A . 6 PHE HE2 1 1
1 96 1 1 6 PHE HZ H -4.992 0.482 3.057 1.00 . A A . 6 PHE HZ 1 1
1 97 1 1 6 PHE N N -9.732 -3.532 -1.376 1.00 . A A . 6 PHE N 1 1
1 98 1 1 6 PHE O O -6.836 -4.189 -1.427 1.00 . A A . 6 PHE O 1 1
1 99 1 1 7 LEU C C -4.205 -1.368 -1.370 1.00 . A A . 7 LEU C 1 1
1 100 1 1 7 LEU CA C -5.155 -2.084 -2.389 1.00 . A A . 7 LEU CA 1 1
1 101 1 1 7 LEU CB C -5.059 -1.461 -3.811 1.00 . A A . 7 LEU CB 1 1
1 102 1 1 7 LEU CD1 C -5.955 -1.405 -6.199 1.00 . A A . 7 LEU CD1 1 1
1 103 1 1 7 LEU CD2 C -4.932 -3.545 -5.332 1.00 . A A . 7 LEU CD2 1 1
1 104 1 1 7 LEU CG C -5.730 -2.280 -4.950 1.00 . A A . 7 LEU CG 1 1
1 105 1 1 7 LEU H H -7.006 -1.067 -1.757 1.00 . A A . 7 LEU H 1 1
1 106 1 1 7 LEU HA H -4.873 -3.145 -2.502 1.00 . A A . 7 LEU HA 1 1
1 107 1 1 7 LEU HB2 H -5.487 -0.439 -3.779 1.00 . A A . 7 LEU HB2 1 1
1 108 1 1 7 LEU HB3 H -3.995 -1.301 -4.074 1.00 . A A . 7 LEU HB3 1 1
1 109 1 1 7 LEU HD11 H -6.582 -0.524 -5.970 1.00 . A A . 7 LEU HD11 1 1
1 110 1 1 7 LEU HD12 H -5.004 -1.031 -6.622 1.00 . A A . 7 LEU HD12 1 1
1 111 1 1 7 LEU HD13 H -6.475 -1.963 -7.001 1.00 . A A . 7 LEU HD13 1 1
1 112 1 1 7 LEU HD21 H -4.827 -4.242 -4.481 1.00 . A A . 7 LEU HD21 1 1
1 113 1 1 7 LEU HD22 H -3.912 -3.302 -5.685 1.00 . A A . 7 LEU HD22 1 1
1 114 1 1 7 LEU HD23 H -5.431 -4.113 -6.139 1.00 . A A . 7 LEU HD23 1 1
1 115 1 1 7 LEU HG H -6.722 -2.610 -4.593 1.00 . A A . 7 LEU HG 1 1
1 116 1 1 7 LEU N N -6.533 -1.973 -1.845 1.00 . A A . 7 LEU N 1 1
1 117 1 1 7 LEU O O -4.292 -0.138 -1.274 1.00 . A A . 7 LEU O 1 1
1 118 1 1 8 PRO C C -1.207 -0.618 -0.317 1.00 . A A . 8 PRO C 1 1
1 119 1 1 8 PRO CA C -2.385 -1.382 0.362 1.00 . A A . 8 PRO CA 1 1
1 120 1 1 8 PRO CB C -1.941 -2.542 1.273 1.00 . A A . 8 PRO CB 1 1
1 121 1 1 8 PRO CD C -3.211 -3.522 -0.544 1.00 . A A . 8 PRO CD 1 1
1 122 1 1 8 PRO CG C -2.039 -3.789 0.401 1.00 . A A . 8 PRO CG 1 1
1 123 1 1 8 PRO HA H -2.970 -0.701 1.002 1.00 . A A . 8 PRO HA 1 1
1 124 1 1 8 PRO HB2 H -0.928 -2.407 1.701 1.00 . A A . 8 PRO HB2 1 1
1 125 1 1 8 PRO HB3 H -2.637 -2.640 2.130 1.00 . A A . 8 PRO HB3 1 1
1 126 1 1 8 PRO HD2 H -3.028 -3.979 -1.535 1.00 . A A . 8 PRO HD2 1 1
1 127 1 1 8 PRO HD3 H -4.152 -3.941 -0.137 1.00 . A A . 8 PRO HD3 1 1
1 128 1 1 8 PRO HG2 H -1.104 -3.902 -0.178 1.00 . A A . 8 PRO HG2 1 1
1 129 1 1 8 PRO HG3 H -2.180 -4.703 1.003 1.00 . A A . 8 PRO HG3 1 1
1 130 1 1 8 PRO N N -3.291 -2.050 -0.611 1.00 . A A . 8 PRO N 1 1
1 131 1 1 8 PRO O O -0.229 -1.222 -0.770 1.00 . A A . 8 PRO O 1 1
1 132 1 1 9 THR C C 0.832 1.945 0.036 1.00 . A A . 9 THR C 1 1
1 133 1 1 9 THR CA C -0.312 1.619 -0.969 1.00 . A A . 9 THR CA 1 1
1 134 1 1 9 THR CB C -0.960 2.925 -1.525 1.00 . A A . 9 THR CB 1 1
1 135 1 1 9 THR CG2 C -1.942 2.706 -2.691 1.00 . A A . 9 THR CG2 1 1
1 136 1 1 9 THR H H -2.241 1.090 -0.106 1.00 . A A . 9 THR H 1 1
1 137 1 1 9 THR HA H 0.097 1.087 -1.845 1.00 . A A . 9 THR HA 1 1
1 138 1 1 9 THR HB H -0.151 3.572 -1.914 1.00 . A A . 9 THR HB 1 1
1 139 1 1 9 THR HG1 H -0.984 3.787 0.198 1.00 . A A . 9 THR HG1 1 1
1 140 1 1 9 THR HG21 H -1.459 2.179 -3.535 1.00 . A A . 9 THR HG21 1 1
1 141 1 1 9 THR HG22 H -2.323 3.667 -3.081 1.00 . A A . 9 THR HG22 1 1
1 142 1 1 9 THR HG23 H -2.820 2.107 -2.386 1.00 . A A . 9 THR HG23 1 1
1 143 1 1 9 THR N N -1.326 0.722 -0.362 1.00 . A A . 9 THR N 1 1
1 144 1 1 9 THR O O 0.574 2.338 1.180 1.00 . A A . 9 THR O 1 1
1 145 1 1 9 THR OG1 O -1.632 3.650 -0.497 1.00 . A A . 9 THR OG1 1 1
1 146 1 1 10 GLY C C 3.742 3.564 0.273 1.00 . A A . 10 GLY C 1 1
1 147 1 1 10 GLY CA C 3.279 2.101 0.410 1.00 . A A . 10 GLY CA 1 1
1 148 1 1 10 GLY H H 2.169 1.478 -1.389 1.00 . A A . 10 GLY H 1 1
1 149 1 1 10 GLY HA2 H 3.111 1.824 1.470 1.00 . A A . 10 GLY HA2 1 1
1 150 1 1 10 GLY HA3 H 4.101 1.439 0.081 1.00 . A A . 10 GLY HA3 1 1
1 151 1 1 10 GLY N N 2.091 1.801 -0.419 1.00 . A A . 10 GLY N 1 1
1 152 1 1 10 GLY O O 4.485 3.894 -0.655 1.00 . A A . 10 GLY O 1 1
1 153 1 1 11 ALA C C 5.151 6.165 1.563 1.00 . A A . 11 ALA C 1 1
1 154 1 1 11 ALA CA C 3.659 5.863 1.236 1.00 . A A . 11 ALA CA 1 1
1 155 1 1 11 ALA CB C 2.687 6.609 2.173 1.00 . A A . 11 ALA CB 1 1
1 156 1 1 11 ALA H H 2.621 4.040 1.871 1.00 . A A . 11 ALA H 1 1
1 157 1 1 11 ALA HA H 3.450 6.247 0.224 1.00 . A A . 11 ALA HA 1 1
1 158 1 1 11 ALA HB1 H 2.777 6.276 3.225 1.00 . A A . 11 ALA HB1 1 1
1 159 1 1 11 ALA HB2 H 2.870 7.699 2.160 1.00 . A A . 11 ALA HB2 1 1
1 160 1 1 11 ALA HB3 H 1.632 6.463 1.873 1.00 . A A . 11 ALA HB3 1 1
1 161 1 1 11 ALA N N 3.310 4.420 1.219 1.00 . A A . 11 ALA N 1 1
1 162 1 1 11 ALA O O 5.830 6.783 0.739 1.00 . A A . 11 ALA O 1 1
1 163 1 1 12 PHE C C 7.970 4.824 2.462 1.00 . A A . 12 PHE C 1 1
1 164 1 1 12 PHE CA C 7.061 5.883 3.158 1.00 . A A . 12 PHE CA 1 1
1 165 1 1 12 PHE CB C 7.093 5.890 4.719 1.00 . A A . 12 PHE CB 1 1
1 166 1 1 12 PHE CD1 C 5.434 4.131 5.596 1.00 . A A . 12 PHE CD1 1 1
1 167 1 1 12 PHE CD2 C 7.768 3.889 6.164 1.00 . A A . 12 PHE CD2 1 1
1 168 1 1 12 PHE CE1 C 5.143 2.966 6.301 1.00 . A A . 12 PHE CE1 1 1
1 169 1 1 12 PHE CE2 C 7.471 2.733 6.882 1.00 . A A . 12 PHE CE2 1 1
1 170 1 1 12 PHE CG C 6.753 4.597 5.509 1.00 . A A . 12 PHE CG 1 1
1 171 1 1 12 PHE CZ C 6.161 2.268 6.943 1.00 . A A . 12 PHE CZ 1 1
1 172 1 1 12 PHE H H 4.985 5.384 3.423 1.00 . A A . 12 PHE H 1 1
1 173 1 1 12 PHE HA H 7.377 6.896 2.856 1.00 . A A . 12 PHE HA 1 1
1 174 1 1 12 PHE HB2 H 8.099 6.231 5.003 1.00 . A A . 12 PHE HB2 1 1
1 175 1 1 12 PHE HB3 H 6.439 6.703 5.090 1.00 . A A . 12 PHE HB3 1 1
1 176 1 1 12 PHE HD1 H 4.626 4.667 5.119 1.00 . A A . 12 PHE HD1 1 1
1 177 1 1 12 PHE HD2 H 8.793 4.230 6.121 1.00 . A A . 12 PHE HD2 1 1
1 178 1 1 12 PHE HE1 H 4.124 2.610 6.358 1.00 . A A . 12 PHE HE1 1 1
1 179 1 1 12 PHE HE2 H 8.257 2.201 7.394 1.00 . A A . 12 PHE HE2 1 1
1 180 1 1 12 PHE HZ H 5.932 1.368 7.496 1.00 . A A . 12 PHE HZ 1 1
1 181 1 1 12 PHE N N 5.657 5.712 2.731 1.00 . A A . 12 PHE N 1 1
1 182 1 1 12 PHE O O 8.154 3.716 2.974 1.00 . A A . 12 PHE O 1 1
1 183 1 1 13 LYS C C 8.892 2.843 0.298 1.00 . A A . 13 LYS C 1 1
1 184 1 1 13 LYS CA C 9.398 4.319 0.429 1.00 . A A . 13 LYS CA 1 1
1 185 1 1 13 LYS CB C 10.860 4.578 0.905 1.00 . A A . 13 LYS CB 1 1
1 186 1 1 13 LYS CD C 12.146 3.505 -1.108 1.00 . A A . 13 LYS CD 1 1
1 187 1 1 13 LYS CE C 13.285 2.541 -1.490 1.00 . A A . 13 LYS CE 1 1
1 188 1 1 13 LYS CG C 12.001 3.652 0.421 1.00 . A A . 13 LYS CG 1 1
1 189 1 1 13 LYS H H 8.575 6.197 1.159 1.00 . A A . 13 LYS H 1 1
1 190 1 1 13 LYS HA H 9.353 4.733 -0.597 1.00 . A A . 13 LYS HA 1 1
1 191 1 1 13 LYS HB2 H 11.134 5.613 0.622 1.00 . A A . 13 LYS HB2 1 1
1 192 1 1 13 LYS HB3 H 10.870 4.594 2.010 1.00 . A A . 13 LYS HB3 1 1
1 193 1 1 13 LYS HD2 H 11.194 3.142 -1.539 1.00 . A A . 13 LYS HD2 1 1
1 194 1 1 13 LYS HD3 H 12.324 4.500 -1.558 1.00 . A A . 13 LYS HD3 1 1
1 195 1 1 13 LYS HE2 H 14.246 2.906 -1.087 1.00 . A A . 13 LYS HE2 1 1
1 196 1 1 13 LYS HE3 H 13.119 1.547 -1.037 1.00 . A A . 13 LYS HE3 1 1
1 197 1 1 13 LYS HG2 H 12.952 4.032 0.838 1.00 . A A . 13 LYS HG2 1 1
1 198 1 1 13 LYS HG3 H 11.876 2.655 0.880 1.00 . A A . 13 LYS HG3 1 1
1 199 1 1 13 LYS HZ2 H 12.543 1.976 -3.331 1.00 . A A . 13 LYS HZ2 1 1
1 200 1 1 13 LYS HZ3 H 14.148 1.713 -3.172 1.00 . A A . 13 LYS HZ3 1 1
1 201 1 1 13 LYS N N 8.506 5.183 1.267 1.00 . A A . 13 LYS N 1 1
1 202 1 1 13 LYS NZ N 13.404 2.383 -2.950 1.00 . A A . 13 LYS NZ 1 1
1 203 1 1 13 LYS O O 9.507 1.914 0.823 1.00 . A A . 13 LYS O 1 1
1 204 1 1 14 ALA C C 6.848 0.434 0.667 1.00 . A A . 14 ALA C 1 1
1 205 1 1 14 ALA CA C 7.077 1.332 -0.604 1.00 . A A . 14 ALA CA 1 1
1 206 1 1 14 ALA CB C 7.774 0.602 -1.775 1.00 . A A . 14 ALA CB 1 1
1 207 1 1 14 ALA H H 7.250 3.532 -0.619 1.00 . A A . 14 ALA H 1 1
1 208 1 1 14 ALA HA H 6.059 1.565 -0.965 1.00 . A A . 14 ALA HA 1 1
1 209 1 1 14 ALA HB1 H 8.824 0.347 -1.546 1.00 . A A . 14 ALA HB1 1 1
1 210 1 1 14 ALA HB2 H 7.258 -0.340 -2.035 1.00 . A A . 14 ALA HB2 1 1
1 211 1 1 14 ALA HB3 H 7.784 1.218 -2.694 1.00 . A A . 14 ALA HB3 1 1
1 212 1 1 14 ALA N N 7.732 2.661 -0.378 1.00 . A A . 14 ALA N 1 1
1 213 1 1 14 ALA O O 6.869 -0.798 0.588 1.00 . A A . 14 ALA O 1 1
1 214 1 1 15 ASP C C 7.590 -0.302 3.665 1.00 . A A . 15 ASP C 1 1
1 215 1 1 15 ASP CA C 6.337 0.434 3.145 1.00 . A A . 15 ASP CA 1 1
1 216 1 1 15 ASP CB C 4.995 -0.352 3.182 1.00 . A A . 15 ASP CB 1 1
1 217 1 1 15 ASP CG C 4.544 -0.818 4.573 1.00 . A A . 15 ASP CG 1 1
1 218 1 1 15 ASP H H 6.756 2.088 1.781 1.00 . A A . 15 ASP H 1 1
1 219 1 1 15 ASP HA H 6.256 1.298 3.805 1.00 . A A . 15 ASP HA 1 1
1 220 1 1 15 ASP HB2 H 4.185 0.279 2.772 1.00 . A A . 15 ASP HB2 1 1
1 221 1 1 15 ASP HB3 H 5.045 -1.222 2.500 1.00 . A A . 15 ASP HB3 1 1
1 222 1 1 15 ASP HD2 H 4.471 -2.449 5.632 1.00 . A A . 15 ASP HD2 1 1
1 223 1 1 15 ASP N N 6.580 1.077 1.828 1.00 . A A . 15 ASP N 1 1
1 224 1 1 15 ASP O O 7.717 -1.523 3.535 1.00 . A A . 15 ASP O 1 1
1 225 1 1 15 ASP OD1 O 4.048 -0.068 5.413 1.00 . A A . 15 ASP OD1 1 1
1 226 1 1 15 ASP OD2 O 4.755 -2.159 4.762 1.00 . A A . 15 ASP OD2 1 1
1 227 1 1 16 ARG C C 10.676 -0.817 3.879 1.00 . A A . 16 ARG C 1 1
1 228 1 1 16 ARG CA C 9.793 0.040 4.854 1.00 . A A . 16 ARG CA 1 1
1 229 1 1 16 ARG CB C 9.708 -0.517 6.308 1.00 . A A . 16 ARG CB 1 1
1 230 1 1 16 ARG CD C 7.429 -1.416 7.136 1.00 . A A . 16 ARG CD 1 1
1 231 1 1 16 ARG CG C 8.841 -1.761 6.617 1.00 . A A . 16 ARG CG 1 1
1 232 1 1 16 ARG CZ C 5.426 -2.645 8.002 1.00 . A A . 16 ARG CZ 1 1
1 233 1 1 16 ARG H H 8.271 1.499 4.152 1.00 . A A . 16 ARG H 1 1
1 234 1 1 16 ARG HA H 10.375 0.974 4.959 1.00 . A A . 16 ARG HA 1 1
1 235 1 1 16 ARG HB2 H 10.741 -0.750 6.629 1.00 . A A . 16 ARG HB2 1 1
1 236 1 1 16 ARG HB3 H 9.427 0.304 6.992 1.00 . A A . 16 ARG HB3 1 1
1 237 1 1 16 ARG HD2 H 7.513 -0.796 8.049 1.00 . A A . 16 ARG HD2 1 1
1 238 1 1 16 ARG HD3 H 6.887 -0.800 6.396 1.00 . A A . 16 ARG HD3 1 1
1 239 1 1 16 ARG HG2 H 8.794 -2.425 5.734 1.00 . A A . 16 ARG HG2 1 1
1 240 1 1 16 ARG HG3 H 9.358 -2.357 7.393 1.00 . A A . 16 ARG HG3 1 1
1 241 1 1 16 ARG HH11 H 5.255 -0.651 8.227 1.00 . A A . 16 ARG HH11 1 1
1 242 1 1 16 ARG HH12 H 3.854 -1.682 8.810 1.00 . A A . 16 ARG HH12 1 1
1 243 1 1 16 ARG HH21 H 5.354 -4.642 7.891 1.00 . A A . 16 ARG HH21 1 1
1 244 1 1 16 ARG HH22 H 3.908 -3.788 8.631 1.00 . A A . 16 ARG HH22 1 1
1 245 1 1 16 ARG N N 8.490 0.502 4.279 1.00 . A A . 16 ARG N 1 1
1 246 1 1 16 ARG NE N 6.645 -2.639 7.429 1.00 . A A . 16 ARG NE 1 1
1 247 1 1 16 ARG NH1 N 4.778 -1.545 8.386 1.00 . A A . 16 ARG NH1 1 1
1 248 1 1 16 ARG NH2 N 4.836 -3.810 8.194 1.00 . A A . 16 ARG NH2 1 1
1 249 1 1 16 ARG O O 11.464 -1.666 4.307 1.00 . A A . 16 ARG O 1 1
1 250 1 1 17 TYR C C 12.800 -0.780 1.432 1.00 . A A . 17 TYR C 1 1
1 251 1 1 17 TYR CA C 11.310 -1.237 1.503 1.00 . A A . 17 TYR CA 1 1
1 252 1 1 17 TYR CB C 10.582 -1.099 0.149 1.00 . A A . 17 TYR CB 1 1
1 253 1 1 17 TYR CD1 C 10.632 -3.344 -1.063 1.00 . A A . 17 TYR CD1 1 1
1 254 1 1 17 TYR CD2 C 11.960 -1.536 -1.956 1.00 . A A . 17 TYR CD2 1 1
1 255 1 1 17 TYR CE1 C 11.080 -4.177 -2.085 1.00 . A A . 17 TYR CE1 1 1
1 256 1 1 17 TYR CE2 C 12.410 -2.371 -2.976 1.00 . A A . 17 TYR CE2 1 1
1 257 1 1 17 TYR CG C 11.071 -2.017 -0.989 1.00 . A A . 17 TYR CG 1 1
1 258 1 1 17 TYR CZ C 11.969 -3.691 -3.042 1.00 . A A . 17 TYR CZ 1 1
1 259 1 1 17 TYR H H 9.653 -0.016 2.420 1.00 . A A . 17 TYR H 1 1
1 260 1 1 17 TYR HA H 11.239 -2.303 1.728 1.00 . A A . 17 TYR HA 1 1
1 261 1 1 17 TYR HB2 H 9.495 -1.259 0.282 1.00 . A A . 17 TYR HB2 1 1
1 262 1 1 17 TYR HB3 H 10.675 -0.053 -0.152 1.00 . A A . 17 TYR HB3 1 1
1 263 1 1 17 TYR HD1 H 9.945 -3.736 -0.325 1.00 . A A . 17 TYR HD1 1 1
1 264 1 1 17 TYR HD2 H 12.316 -0.516 -1.917 1.00 . A A . 17 TYR HD2 1 1
1 265 1 1 17 TYR HE1 H 10.736 -5.200 -2.133 1.00 . A A . 17 TYR HE1 1 1
1 266 1 1 17 TYR HE2 H 13.102 -1.991 -3.715 1.00 . A A . 17 TYR HE2 1 1
1 267 1 1 17 TYR HH H 12.012 -5.379 -3.942 1.00 . A A . 17 TYR HH 1 1
1 268 1 1 17 TYR N N 10.553 -0.525 2.566 1.00 . A A . 17 TYR N 1 1
1 269 1 1 17 TYR O O 13.096 0.419 1.396 1.00 . A A . 17 TYR O 1 1
1 270 1 1 17 TYR OH O 12.411 -4.512 -4.048 1.00 . A A . 17 TYR OH 1 1
1 271 1 1 18 LYS C C 15.598 -1.147 -0.174 1.00 . A A . 18 LYS C 1 1
1 272 1 1 18 LYS CA C 15.178 -1.514 1.283 1.00 . A A . 18 LYS CA 1 1
1 273 1 1 18 LYS CB C 15.922 -2.765 1.825 1.00 . A A . 18 LYS CB 1 1
1 274 1 1 18 LYS CD C 18.120 -3.820 2.645 1.00 . A A . 18 LYS CD 1 1
1 275 1 1 18 LYS CE C 19.645 -3.658 2.776 1.00 . A A . 18 LYS CE 1 1
1 276 1 1 18 LYS CG C 17.445 -2.586 2.015 1.00 . A A . 18 LYS CG 1 1
1 277 1 1 18 LYS H H 13.363 -2.705 1.531 1.00 . A A . 18 LYS H 1 1
1 278 1 1 18 LYS HA H 15.400 -0.687 1.979 1.00 . A A . 18 LYS HA 1 1
1 279 1 1 18 LYS HB2 H 15.491 -3.049 2.806 1.00 . A A . 18 LYS HB2 1 1
1 280 1 1 18 LYS HB3 H 15.734 -3.633 1.163 1.00 . A A . 18 LYS HB3 1 1
1 281 1 1 18 LYS HD2 H 17.676 -4.014 3.640 1.00 . A A . 18 LYS HD2 1 1
1 282 1 1 18 LYS HD3 H 17.891 -4.714 2.033 1.00 . A A . 18 LYS HD3 1 1
1 283 1 1 18 LYS HE2 H 20.100 -3.463 1.787 1.00 . A A . 18 LYS HE2 1 1
1 284 1 1 18 LYS HE3 H 19.888 -2.783 3.408 1.00 . A A . 18 LYS HE3 1 1
1 285 1 1 18 LYS HG2 H 17.916 -2.368 1.037 1.00 . A A . 18 LYS HG2 1 1
1 286 1 1 18 LYS HG3 H 17.638 -1.698 2.647 1.00 . A A . 18 LYS HG3 1 1
1 287 1 1 18 LYS HZ2 H 20.113 -5.668 2.744 1.00 . A A . 18 LYS HZ2 1 1
1 288 1 1 18 LYS HZ3 H 21.284 -4.741 3.409 1.00 . A A . 18 LYS HZ3 1 1
1 289 1 1 18 LYS N N 13.720 -1.762 1.376 1.00 . A A . 18 LYS N 1 1
1 290 1 1 18 LYS NZ N 20.266 -4.860 3.358 1.00 . A A . 18 LYS NZ 1 1
1 291 1 1 18 LYS O O 15.269 -1.859 -1.129 1.00 . A A . 18 LYS O 1 1
1 292 1 1 19 SER C C 18.020 -0.426 -2.178 1.00 . A A . 19 SER C 1 1
1 293 1 1 19 SER CA C 16.855 0.447 -1.626 1.00 . A A . 19 SER CA 1 1
1 294 1 1 19 SER CB C 17.274 1.933 -1.511 1.00 . A A . 19 SER CB 1 1
1 295 1 1 19 SER H H 16.555 0.456 0.562 1.00 . A A . 19 SER H 1 1
1 296 1 1 19 SER HA H 16.003 0.427 -2.337 1.00 . A A . 19 SER HA 1 1
1 297 1 1 19 SER HB2 H 17.565 2.324 -2.503 1.00 . A A . 19 SER HB2 1 1
1 298 1 1 19 SER HB3 H 16.418 2.555 -1.192 1.00 . A A . 19 SER HB3 1 1
1 299 1 1 19 SER HG H 18.036 1.829 0.255 1.00 . A A . 19 SER HG 1 1
1 300 1 1 19 SER N N 16.350 -0.038 -0.313 1.00 . A A . 19 SER N 1 1
1 301 1 1 19 SER O O 18.971 -0.738 -1.452 1.00 . A A . 19 SER O 1 1
1 302 1 1 19 SER OG O 18.353 2.130 -0.600 1.00 . A A . 19 SER OG 1 1
1 303 1 1 20 HIS C C 19.194 -1.055 -5.560 1.00 . A A . 20 HIS C 1 1
1 304 1 1 20 HIS CA C 18.952 -1.643 -4.145 1.00 . A A . 20 HIS CA 1 1
1 305 1 1 20 HIS CB C 18.523 -3.136 -4.226 1.00 . A A . 20 HIS CB 1 1
1 306 1 1 20 HIS CD2 C 17.147 -4.293 -2.337 1.00 . A A . 20 HIS CD2 1 1
1 307 1 1 20 HIS CE1 C 18.706 -4.707 -0.989 1.00 . A A . 20 HIS CE1 1 1
1 308 1 1 20 HIS CG C 18.369 -3.849 -2.877 1.00 . A A . 20 HIS CG 1 1
1 309 1 1 20 HIS H H 17.083 -0.477 -3.954 1.00 . A A . 20 HIS H 1 1
1 310 1 1 20 HIS HA H 19.906 -1.611 -3.578 1.00 . A A . 20 HIS HA 1 1
1 311 1 1 20 HIS HB2 H 17.583 -3.228 -4.806 1.00 . A A . 20 HIS HB2 1 1
1 312 1 1 20 HIS HB3 H 19.269 -3.697 -4.820 1.00 . A A . 20 HIS HB3 1 1
1 313 1 1 20 HIS HD2 H 16.181 -4.190 -2.810 1.00 . A A . 20 HIS HD2 1 1
1 314 1 1 20 HIS HE1 H 19.220 -5.060 -0.108 1.00 . A A . 20 HIS HE1 1 1
1 315 1 1 20 HIS HE2 H 16.679 -5.273 -0.440 1.00 . A A . 20 HIS HE2 1 1
1 316 1 1 20 HIS N N 17.925 -0.805 -3.466 1.00 . A A . 20 HIS N 1 1
1 317 1 1 20 HIS ND1 N 19.420 -4.117 -2.004 1.00 . A A . 20 HIS ND1 1 1
1 318 1 1 20 HIS NE2 N 17.351 -4.862 -1.097 1.00 . A A . 20 HIS NE2 1 1
1 319 1 1 20 HIS O O 18.323 -1.065 -6.432 1.00 . A A . 20 HIS O 1 1
1 320 1 1 21 NH2 HN1 H 20.515 -0.151 -6.772 1.00 . A A . 21 NH2 HN1 1 1
1 321 1 1 21 NH2 HN2 H 21.075 -0.548 -5.070 1.00 . A A . 21 NH2 HN2 1 1
1 322 1 1 21 NH2 N N 20.383 -0.530 -5.828 1.00 . A A . 21 NH2 N 1 1
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 1:02:38 AM GMT (wattos1)