Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
583196 | 2mu7 RC | 25201 | cing | 4-filtered-FRED | STAR | entry | full | 143 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2mu7
# This FRED archive file contains, for PDB entry <2mu7>:
#
# - 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_2mu7
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2mu7
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2142.39
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 $1513_MSP_1_peptide A . 1 1
stop_
save_
save_1513_MSP_1_peptide
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "1513 MSP 1 peptide"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code GYSLFQKEKMVLNEGTSGTA
_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 GLY . 1 1
2 TYR . 1 1
3 SER . 1 1
4 LEU . 1 1
5 PHE . 1 1
6 GLN . 1 1
7 LYS . 1 1
8 GLU . 1 1
9 LYS . 1 1
10 MET . 1 1
11 VAL . 1 1
12 LEU . 1 1
13 ASN . 1 1
14 GLU . 1 1
15 GLY . 1 1
16 THR . 1 1
17 SER . 1 1
18 GLY . 1 1
19 THR . 1 1
20 ALA . 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
GLY 1 1 1 1
TYR 2 2 1 1
SER 3 3 1 1
LEU 4 4 1 1
PHE 5 5 1 1
GLN 6 6 1 1
LYS 7 7 1 1
GLU 8 8 1 1
LYS 9 9 1 1
MET 10 10 1 1
VAL 11 11 1 1
LEU 12 12 1 1
ASN 13 13 1 1
GLU 14 14 1 1
GLY 15 15 1 1
THR 16 16 1 1
SER 17 17 1 1
GLY 18 18 1 1
THR 19 19 1 1
ALA 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
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
88 1 . . . 1 1
89 1 . . . 1 1
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
97 1 . . . 1 1
98 1 . . . 1 1
99 1 . . . 1 1
100 1 . . . 1 1
101 1 . . . 1 1
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
111 1 . . . 1 1
112 1 . . . 1 1
113 1 . . . 1 1
114 1 . . . 1 1
115 1 . . . 1 1
116 1 . . . 1 1
117 1 . . . 1 1
118 1 . . . 1 1
119 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 5 PHE H 1 5 PHE HN 1 1
1 1 2 1 1 5 PHE HA 1 5 PHE HA 1 1
2 1 1 1 1 1 GLY HA3 1 1 GLY HAS 1 1
2 1 2 1 1 2 TYR H 1 2 TYR HN 1 1
3 1 1 1 1 11 VAL H 1 11 VAL HN 1 1
3 1 2 1 1 11 VAL HA 1 11 VAL HA 1 1
4 1 1 1 1 3 SER HA 1 3 SER HA 1 1
4 1 2 1 1 4 LEU H 1 4 LEU HN 1 1
5 1 1 1 1 19 THR H 1 19 THR HN 1 1
5 1 2 1 1 19 THR HA 1 19 THR HA 1 1
6 1 1 1 1 3 SER H 1 3 SER HN 1 1
6 1 2 1 1 3 SER HA 1 3 SER HA 1 1
7 1 1 1 1 3 SER H 1 3 SER HN 1 1
7 1 2 1 1 3 SER QB 1 3 SER HB* 1 1
8 1 1 1 1 8 GLU H 1 8 GLU- HN 1 1
8 1 2 1 1 8 GLU HA 1 8 GLU- HA 1 1
9 1 1 1 1 8 GLU H 1 8 GLU- HN 1 1
9 1 2 1 1 8 GLU HB2 1 8 GLU- HBR 1 1
10 1 1 1 1 14 GLU HA 1 14 GLU- HA 1 1
10 1 2 1 1 15 GLY H 1 15 GLY HN 1 1
11 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
11 1 2 1 1 17 SER H 1 17 SER HN 1 1
12 1 1 1 1 17 SER H 1 17 SER HN 1 1
12 1 2 1 1 17 SER HA 1 17 SER HA 1 1
13 1 1 1 1 16 THR HA 1 16 THR HA 1 1
13 1 2 1 1 17 SER H 1 17 SER HN 1 1
14 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
14 1 2 1 1 14 GLU H 1 14 GLU- HN 1 1
15 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
15 1 2 1 1 13 ASN HA 1 13 ASN HA 1 1
16 1 1 1 1 14 GLU H 1 14 GLU- HN 1 1
16 1 2 1 1 14 GLU HA 1 14 GLU- HA 1 1
17 1 1 1 1 16 THR H 1 16 THR HN 1 1
17 1 2 1 1 16 THR HA 1 16 THR HA 1 1
18 1 1 1 1 10 MET H 1 10 MET HN 1 1
18 1 2 1 1 10 MET HA 1 10 MET HA 1 1
19 1 1 1 1 4 LEU H 1 4 LEU HN 1 1
19 1 2 1 1 4 LEU HA 1 4 LEU HA 1 1
20 1 1 1 1 4 LEU H 1 4 LEU HN 1 1
20 1 2 1 1 7 LYS HA 1 7 LYS+ HA 1 1
21 1 1 1 1 9 LYS HA 1 9 LYS+ HA 1 1
21 1 2 1 1 10 MET H 1 10 MET HN 1 1
22 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
22 1 2 1 1 5 PHE H 1 5 PHE HN 1 1
23 1 1 1 1 7 LYS H 1 7 LYS+ HN 1 1
23 1 2 1 1 7 LYS HA 1 7 LYS+ HA 1 1
24 1 1 1 1 9 LYS HA 1 9 LYS+ HA 1 1
24 1 2 1 1 11 VAL H 1 11 VAL HN 1 1
25 1 1 1 1 8 GLU HA 1 8 GLU- HA 1 1
25 1 2 1 1 11 VAL H 1 11 VAL HN 1 1
26 1 1 1 1 1 GLY HA2 1 1 GLY HAR 1 1
26 1 2 1 1 2 TYR H 1 2 TYR HN 1 1
27 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
27 1 2 1 1 6 GLN HA 1 6 GLN HA 1 1
28 1 1 1 1 9 LYS H 1 9 LYS+ HN 1 1
28 1 2 1 1 9 LYS HA 1 9 LYS+ HA 1 1
29 1 1 1 1 12 LEU H 1 12 LEU HN 1 1
29 1 2 1 1 12 LEU HA 1 12 LEU HA 1 1
30 1 1 1 1 20 ALA H 1 20 ALA HN 1 1
30 1 2 1 1 20 ALA HA 1 20 ALA HA 1 1
31 1 1 1 1 8 GLU HA 1 8 GLU- HA 1 1
31 1 2 1 1 9 LYS H 1 9 LYS+ HN 1 1
32 1 1 1 1 15 GLY QA 1 15 GLY HA* 1 1
32 1 2 1 1 16 THR H 1 16 THR HN 1 1
33 1 1 1 1 18 GLY QA 1 18 GLY HA* 1 1
33 1 2 1 1 19 THR H 1 19 THR HN 1 1
34 1 1 1 1 17 SER H 1 17 SER HN 1 1
34 1 2 1 1 17 SER QB 1 17 SER HB* 1 1
35 1 1 1 1 2 TYR H 1 2 TYR HN 1 1
35 1 2 1 1 2 TYR HA 1 2 TYR HA 1 1
36 1 1 1 1 2 TYR HA 1 2 TYR HA 1 1
36 1 2 1 1 5 PHE H 1 5 PHE HN 1 1
37 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
37 1 2 1 1 7 LYS H 1 7 LYS+ HN 1 1
38 1 1 1 1 11 VAL HA 1 11 VAL HA 1 1
38 1 2 1 1 12 LEU H 1 12 LEU HN 1 1
39 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
39 1 2 1 1 7 LYS H 1 7 LYS+ HN 1 1
40 1 1 1 1 3 SER QB 1 3 SER HB* 1 1
40 1 2 1 1 4 LEU H 1 4 LEU HN 1 1
41 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
41 1 2 1 1 8 GLU H 1 8 GLU- HN 1 1
42 1 1 1 1 12 LEU HA 1 12 LEU HA 1 1
42 1 2 1 1 15 GLY H 1 15 GLY HN 1 1
43 1 1 1 1 5 PHE HA 1 5 PHE HA 1 1
43 1 2 1 1 8 GLU H 1 8 GLU- HN 1 1
44 1 1 1 1 2 TYR HB3 1 2 TYR HBS 1 1
44 1 2 1 1 3 SER H 1 3 SER HN 1 1
45 1 1 1 1 2 TYR HB2 1 2 TYR HBR 1 1
45 1 2 1 1 3 SER H 1 3 SER HN 1 1
46 1 1 1 1 5 PHE H 1 5 PHE HN 1 1
46 1 2 1 1 5 PHE HB3 1 5 PHE HBS 1 1
47 1 1 1 1 5 PHE H 1 5 PHE HN 1 1
47 1 2 1 1 5 PHE HB2 1 5 PHE HBR 1 1
48 1 1 1 1 5 PHE HB2 1 5 PHE HBR 1 1
48 1 2 1 1 6 GLN H 1 6 GLN HN 1 1
49 1 1 1 1 2 TYR H 1 2 TYR HN 1 1
49 1 2 1 1 2 TYR HB2 1 2 TYR HBR 1 1
50 1 1 1 1 2 TYR H 1 2 TYR HN 1 1
50 1 2 1 1 2 TYR HB3 1 2 TYR HBS 1 1
51 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
51 1 2 1 1 13 ASN HB3 1 13 ASN HBR 1 1
52 1 1 1 1 13 ASN HB3 1 13 ASN HBR 1 1
52 1 2 1 1 14 GLU H 1 14 GLU- HN 1 1
53 1 1 1 1 13 ASN H 1 13 ASN HN 1 1
53 1 2 1 1 13 ASN HB2 1 13 ASN HBS 1 1
54 1 1 1 1 14 GLU H 1 14 GLU- HN 1 1
54 1 2 1 1 14 GLU QB 1 14 GLU HB* 1 1
55 1 1 1 1 8 GLU H 1 8 GLU- HN 1 1
55 1 2 1 1 8 GLU HG2 1 8 GLU- HGS 1 1
56 1 1 1 1 8 GLU H 1 8 GLU- HN 1 1
56 1 2 1 1 8 GLU HG3 1 8 GLU- HGR 1 1
57 1 1 1 1 14 GLU H 1 14 GLU- HN 1 1
57 1 2 1 1 14 GLU HG3 1 14 GLU- HGR 1 1
58 1 1 1 1 14 GLU H 1 14 GLU- HN 1 1
58 1 2 1 1 14 GLU HG2 1 14 GLU- HGS 1 1
59 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
59 1 2 1 1 6 GLN QG 1 6 GLN HG* 1 1
60 1 1 1 1 11 VAL H 1 11 VAL HN 1 1
60 1 2 1 1 11 VAL HB 1 11 VAL HB 1 1
61 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
61 1 2 1 1 6 GLN HB3 1 6 GLN HBR 1 1
62 1 1 1 1 9 LYS H 1 9 LYS+ HN 1 1
62 1 2 1 1 10 MET QB 1 10 MET HB* 1 1
63 1 1 1 1 6 GLN HB3 1 6 GLN HBR 1 1
63 1 2 1 1 7 LYS H 1 7 LYS+ HN 1 1
64 1 1 1 1 10 MET H 1 10 MET HN 1 1
64 1 2 1 1 10 MET QB 1 10 MET HB* 1 1
65 1 1 1 1 8 GLU H 1 8 GLU- HN 1 1
65 1 2 1 1 8 GLU HB3 1 8 GLU- HBS 1 1
66 1 1 1 1 7 LYS HB3 1 7 LYS+ HBS 1 1
66 1 2 1 1 8 GLU H 1 8 GLU- HN 1 1
67 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
67 1 2 1 1 6 GLN HB2 1 6 GLN HBS 1 1
68 1 1 1 1 9 LYS H 1 9 LYS+ HN 1 1
68 1 2 1 1 9 LYS HB2 1 9 LYS+ HBR 1 1
69 1 1 1 1 7 LYS H 1 7 LYS+ HN 1 1
69 1 2 1 1 7 LYS HB2 1 7 LYS+ HBR 1 1
70 1 1 1 1 7 LYS H 1 7 LYS+ HN 1 1
70 1 2 1 1 7 LYS HB3 1 7 LYS+ HBS 1 1
71 1 1 1 1 12 LEU H 1 12 LEU HN 1 1
71 1 2 1 1 12 LEU HB2 1 12 LEU HBR 1 1
72 1 1 1 1 12 LEU HB2 1 12 LEU HBR 1 1
72 1 2 1 1 13 ASN H 1 13 ASN HN 1 1
73 1 1 1 1 9 LYS H 1 9 LYS+ HN 1 1
73 1 2 1 1 9 LYS HB3 1 9 LYS+ HBS 1 1
74 1 1 1 1 9 LYS HB3 1 9 LYS+ HBS 1 1
74 1 2 1 1 10 MET H 1 10 MET HN 1 1
75 1 1 1 1 12 LEU H 1 12 LEU HN 1 1
75 1 2 1 1 12 LEU HB3 1 12 LEU HBS 1 1
76 1 1 1 1 12 LEU HB3 1 12 LEU HBS 1 1
76 1 2 1 1 13 ASN H 1 13 ASN HN 1 1
77 1 1 1 1 4 LEU H 1 4 LEU HN 1 1
77 1 2 1 1 4 LEU HB3 1 4 LEU HBS 1 1
78 1 1 1 1 4 LEU H 1 4 LEU HN 1 1
78 1 2 1 1 4 LEU HB2 1 4 LEU HBR 1 1
79 1 1 1 1 4 LEU HB2 1 4 LEU HBR 1 1
79 1 2 1 1 5 PHE H 1 5 PHE HN 1 1
80 1 1 1 1 4 LEU HB3 1 4 LEU HBS 1 1
80 1 2 1 1 5 PHE H 1 5 PHE HN 1 1
81 1 1 1 1 7 LYS H 1 7 LYS+ HN 1 1
81 1 2 1 1 7 LYS QG 1 7 LYS HG* 1 1
82 1 1 1 1 16 THR H 1 16 THR HN 1 1
82 1 2 1 1 16 THR HG1 1 16 THR HG* 1 1
82 1 2 1 1 16 THR MG 1 16 THR HG* 1 1
83 1 1 1 1 11 VAL MG1 1 11 VAL HGR* 1 1
83 1 2 1 1 12 LEU H 1 12 LEU HN 1 1
84 1 1 1 1 2 TYR HB2 1 2 TYR HBR 1 1
84 1 2 1 1 2 TYR QD 1 2 TYR HD* 1 1
85 1 1 1 1 2 TYR HB3 1 2 TYR HBS 1 1
85 1 2 1 1 2 TYR QD 1 2 TYR HD* 1 1
86 1 1 1 1 5 PHE HB3 1 5 PHE HBS 1 1
86 1 2 1 1 5 PHE QD 1 5 PHE HD* 1 1
87 1 1 1 1 5 PHE HB2 1 5 PHE HBR 1 1
87 1 2 1 1 5 PHE QD 1 5 PHE HD* 1 1
88 1 1 1 1 5 PHE H 1 5 PHE HN 1 1
88 1 2 1 1 6 GLN H 1 6 GLN HN 1 1
89 1 1 1 1 9 LYS H 1 9 LYS+ HN 1 1
89 1 2 1 1 10 MET H 1 10 MET HN 1 1
90 1 1 1 1 10 MET H 1 10 MET HN 1 1
90 1 2 1 1 11 VAL H 1 11 VAL HN 1 1
91 1 1 1 1 6 GLN H 1 6 GLN HN 1 1
91 1 2 1 1 7 LYS H 1 7 LYS+ HN 1 1
92 1 1 1 1 3 SER H 1 3 SER HN 1 1
92 1 2 1 1 4 LEU H 1 4 LEU HN 1 1
93 1 1 1 1 7 LYS H 1 7 LYS+ HN 1 1
93 1 2 1 1 8 GLU H 1 8 GLU- HN 1 1
94 1 1 1 1 15 GLY H 1 15 GLY HN 1 1
94 1 2 1 1 16 THR H 1 16 THR HN 1 1
95 1 1 1 1 16 THR H 1 16 THR HN 1 1
95 1 2 1 1 17 SER H 1 17 SER HN 1 1
96 1 1 1 1 18 GLY H 1 18 GLY HN 1 1
96 1 2 1 1 19 THR H 1 19 THR HN 1 1
97 1 1 1 1 2 TYR H 1 2 TYR HN 1 1
97 1 2 1 1 3 SER H 1 3 SER HN 1 1
98 1 1 1 1 14 GLU H 1 14 GLU- HN 1 1
98 1 2 1 1 15 GLY H 1 15 GLY HN 1 1
99 1 1 1 1 17 SER H 1 17 SER HN 1 1
99 1 2 1 1 18 GLY H 1 18 GLY HN 1 1
100 1 1 1 1 5 PHE HA 1 5 PHE HA 1 1
100 1 2 1 1 5 PHE HB3 1 5 PHE HBS 1 1
101 1 1 1 1 5 PHE HA 1 5 PHE HA 1 1
101 1 2 1 1 5 PHE HB2 1 5 PHE HBR 1 1
102 1 1 1 1 2 TYR HA 1 2 TYR HA 1 1
102 1 2 1 1 5 PHE HB2 1 5 PHE HBR 1 1
103 1 1 1 1 2 TYR HA 1 2 TYR HA 1 1
103 1 2 1 1 2 TYR HB3 1 2 TYR HBS 1 1
104 1 1 1 1 2 TYR HA 1 2 TYR HA 1 1
104 1 2 1 1 2 TYR HB2 1 2 TYR HBR 1 1
105 1 1 1 1 13 ASN HA 1 13 ASN HA 1 1
105 1 2 1 1 13 ASN HB3 1 13 ASN HBR 1 1
106 1 1 1 1 10 MET HA 1 10 MET HA 1 1
106 1 2 1 1 13 ASN HB3 1 13 ASN HBR 1 1
107 1 1 1 1 5 PHE HA 1 5 PHE HA 1 1
107 1 2 1 1 8 GLU HB2 1 8 GLU- HBR 1 1
108 1 1 1 1 8 GLU HA 1 8 GLU- HA 1 1
108 1 2 1 1 8 GLU HB2 1 8 GLU- HBR 1 1
109 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
109 1 2 1 1 6 GLN HB3 1 6 GLN HBR 1 1
110 1 1 1 1 6 GLN HA 1 6 GLN HA 1 1
110 1 2 1 1 6 GLN HB2 1 6 GLN HBS 1 1
111 1 1 1 1 11 VAL HA 1 11 VAL HA 1 1
111 1 2 1 1 11 VAL HB 1 11 VAL HB 1 1
112 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
112 1 2 1 1 7 LYS HB3 1 7 LYS+ HBS 1 1
113 1 1 1 1 7 LYS HA 1 7 LYS+ HA 1 1
113 1 2 1 1 7 LYS HB3 1 7 LYS+ HBS 1 1
114 1 1 1 1 9 LYS HA 1 9 LYS+ HA 1 1
114 1 2 1 1 9 LYS HB3 1 9 LYS+ HBS 1 1
115 1 1 1 1 12 LEU HA 1 12 LEU HA 1 1
115 1 2 1 1 12 LEU HB2 1 12 LEU HBR 1 1
116 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
116 1 2 1 1 4 LEU HB2 1 4 LEU HBR 1 1
117 1 1 1 1 4 LEU HA 1 4 LEU HA 1 1
117 1 2 1 1 4 LEU HB3 1 4 LEU HBS 1 1
118 1 1 1 1 12 LEU HA 1 12 LEU HA 1 1
118 1 2 1 1 12 LEU HB3 1 12 LEU HBS 1 1
119 1 1 1 1 8 GLU HA 1 8 GLU- HA 1 1
119 1 2 1 1 12 LEU H 1 12 LEU 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 . . . . . 2.7 1.8 2.7 1 1
2 1 . . . . . 3.5 2.7 3.5 1 1
3 1 . . . . . 2.7 1.8 2.7 1 1
4 1 . . . . . 2.7 1.8 2.7 1 1
5 1 . . . . . 2.7 1.8 2.7 1 1
6 1 . . . . . 2.7 1.8 2.7 1 1
7 1 . . . . . 3.5 2.7 4.5 1 1
8 1 . . . . . 3.5 2.7 3.5 1 1
9 1 . . . . . 2.7 1.8 2.7 1 1
10 1 . . . . . 3.5 2.7 3.5 1 1
11 1 . . . . . 5.0 3.5 5.0 1 1
12 1 . . . . . 3.5 2.7 3.5 1 1
13 1 . . . . . 3.5 2.7 3.5 1 1
14 1 . . . . . 3.5 2.7 3.5 1 1
15 1 . . . . . 2.7 1.8 2.7 1 1
16 1 . . . . . 2.7 1.8 2.7 1 1
17 1 . . . . . 3.5 2.7 3.5 1 1
18 1 . . . . . 2.7 1.8 2.7 1 1
19 1 . . . . . 3.5 2.7 3.5 1 1
20 1 . . . . . 3.5 2.7 3.5 1 1
21 1 . . . . . 3.5 2.7 3.5 1 1
22 1 . . . . . 3.5 2.7 3.5 1 1
23 1 . . . . . 3.5 2.7 3.5 1 1
24 1 . . . . . 3.5 2.7 3.5 1 1
25 1 . . . . . 3.5 2.7 3.5 1 1
26 1 . . . . . 2.7 1.8 2.7 1 1
27 1 . . . . . 3.5 2.7 3.5 1 1
28 1 . . . . . 2.7 1.8 2.7 1 1
29 1 . . . . . 2.7 1.8 2.7 1 1
30 1 . . . . . 3.5 2.7 3.5 1 1
31 1 . . . . . 5.0 3.5 5.0 1 1
32 1 . . . . . 3.5 2.7 4.5 1 1
33 1 . . . . . 3.5 2.7 4.5 1 1
34 1 . . . . . 3.5 2.7 4.5 1 1
35 1 . . . . . 2.7 1.8 2.7 1 1
36 1 . . . . . 5.0 3.5 5.0 1 1
37 1 . . . . . 3.5 2.7 3.5 1 1
38 1 . . . . . 3.5 2.7 3.5 1 1
39 1 . . . . . 3.5 2.7 3.5 1 1
40 1 . . . . . 3.5 2.7 4.5 1 1
41 1 . . . . . 5.0 3.5 5.0 1 1
42 1 . . . . . 5.0 3.5 5.0 1 1
43 1 . . . . . 5.0 3.5 5.0 1 1
44 1 . . . . . 5.0 3.5 5.0 1 1
45 1 . . . . . 5.0 3.5 5.0 1 1
46 1 . . . . . 3.5 2.7 3.5 1 1
47 1 . . . . . 3.5 2.7 3.5 1 1
48 1 . . . . . 3.5 2.7 3.5 1 1
49 1 . . . . . 3.5 2.7 3.5 1 1
50 1 . . . . . 2.7 1.8 2.7 1 1
51 1 . . . . . 2.7 1.8 2.7 1 1
52 1 . . . . . 3.5 2.7 3.5 1 1
53 1 . . . . . 3.5 2.7 3.5 1 1
54 1 . . . . . 2.7 1.8 3.7 1 1
55 1 . . . . . 3.5 2.7 3.5 1 1
56 1 . . . . . 3.5 2.7 3.5 1 1
57 1 . . . . . 5.0 3.5 5.0 1 1
58 1 . . . . . 3.5 2.7 3.5 1 1
59 1 . . . . . 3.5 2.7 4.5 1 1
60 1 . . . . . 2.7 1.8 2.7 1 1
61 1 . . . . . 2.7 1.8 2.7 1 1
62 1 . . . . . 3.5 2.7 4.5 1 1
63 1 . . . . . 3.5 2.7 3.5 1 1
64 1 . . . . . 2.7 1.8 3.7 1 1
65 1 . . . . . 2.7 1.8 2.7 1 1
66 1 . . . . . 3.5 2.7 3.5 1 1
67 1 . . . . . 2.7 1.8 2.7 1 1
68 1 . . . . . 2.7 1.8 2.7 1 1
69 1 . . . . . 3.5 2.7 3.5 1 1
70 1 . . . . . 2.7 1.8 2.7 1 1
71 1 . . . . . 2.7 1.8 2.7 1 1
72 1 . . . . . 3.5 2.7 3.5 1 1
73 1 . . . . . 2.7 1.8 2.7 1 1
74 1 . . . . . 2.7 1.8 2.7 1 1
75 1 . . . . . 3.5 2.7 3.5 1 1
76 1 . . . . . 3.5 2.7 3.5 1 1
77 1 . . . . . 2.7 1.8 2.7 1 1
78 1 . . . . . 3.5 2.7 3.5 1 1
79 1 . . . . . 3.5 2.7 3.5 1 1
80 1 . . . . . 3.5 2.7 3.5 1 1
81 1 . . . . . 3.5 2.7 4.5 1 1
82 1 . . . . . 3.5 2.7 3.5 1 1
83 1 . . . . . 3.5 2.7 4.5 1 1
84 1 . . . . . 2.7 1.8 4.7 1 1
85 1 . . . . . 2.7 1.8 4.7 1 1
86 1 . . . . . 2.7 1.8 4.7 1 1
87 1 . . . . . 2.7 1.8 4.7 1 1
88 1 . . . . . 2.7 1.8 2.7 1 1
89 1 . . . . . 3.5 2.7 3.5 1 1
90 1 . . . . . 2.7 1.8 2.7 1 1
91 1 . . . . . 3.5 2.7 3.5 1 1
92 1 . . . . . 2.7 1.8 2.7 1 1
93 1 . . . . . 2.7 1.8 2.7 1 1
94 1 . . . . . 3.5 2.7 3.5 1 1
95 1 . . . . . 3.5 2.7 3.5 1 1
96 1 . . . . . 2.7 1.8 2.7 1 1
97 1 . . . . . 3.5 2.7 3.5 1 1
98 1 . . . . . 2.7 1.8 2.7 1 1
99 1 . . . . . 3.5 2.7 3.5 1 1
100 1 . . . . . 3.5 2.7 3.5 1 1
101 1 . . . . . 3.5 2.7 3.5 1 1
102 1 . . . . . 5.0 3.5 5.0 1 1
103 1 . . . . . 3.5 2.7 3.5 1 1
104 1 . . . . . 3.5 2.7 3.5 1 1
105 1 . . . . . 3.5 2.7 3.5 1 1
106 1 . . . . . 5.0 3.5 5.0 1 1
107 1 . . . . . 5.0 3.5 5.0 1 1
108 1 . . . . . 3.5 2.7 3.5 1 1
109 1 . . . . . 3.5 2.7 3.5 1 1
110 1 . . . . . 3.5 2.7 3.5 1 1
111 1 . . . . . 3.5 2.7 3.5 1 1
112 1 . . . . . 3.5 2.7 3.5 1 1
113 1 . . . . . 2.7 1.8 2.7 1 1
114 1 . . . . . 2.7 1.8 2.7 1 1
115 1 . . . . . 3.5 2.7 3.5 1 1
116 1 . . . . . 3.5 2.7 3.5 1 1
117 1 . . . . . 2.7 1.8 2.7 1 1
118 1 . . . . . 3.5 2.7 3.5 1 1
119 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
3 1 . . . 1 2
4 1 . . . 1 2
5 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 2 TYR O 1 2 TYR O 1 2
1 1 2 1 1 6 GLN H 1 6 GLN HN 1 2
2 1 1 1 1 6 GLN O 1 6 GLN O 1 2
2 1 2 1 1 10 MET H 1 10 MET HN 1 2
3 1 1 1 1 9 LYS O 1 9 LYS+ O 1 2
3 1 2 1 1 13 ASN H 1 13 ASN HN 1 2
4 1 1 1 1 10 MET O 1 10 MET O 1 2
4 1 2 1 1 14 GLU H 1 14 GLU- HN 1 2
5 1 1 1 1 11 VAL O 1 11 VAL O 1 2
5 1 2 1 1 15 GLY H 1 15 GLY 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
3 1 . . . . . . 1.8 2.5 1 2
4 1 . . . . . . 1.8 2.5 1 2
5 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 GLY CA 1 1 1 GLY C 1 1 2 TYR N 1 1 2 TYR CA 178.0 179.99998 1 1 GLY CA 1 1 GLY C 1 2 TYR N 1 2 TYR CA 1 1
2 . 1 1 2 TYR CA 1 1 2 TYR C 1 1 3 SER N 1 1 3 SER CA 178.0 179.99998 1 2 TYR CA 1 2 TYR C 1 3 SER N 1 3 SER CA 1 1
3 . 1 1 3 SER CA 1 1 3 SER C 1 1 4 LEU N 1 1 4 LEU CA 178.0 179.99998 1 3 SER CA 1 3 SER C 1 4 LEU N 1 4 LEU CA 1 1
4 . 1 1 4 LEU CA 1 1 4 LEU C 1 1 5 PHE N 1 1 5 PHE CA 178.0 179.99998 1 4 LEU CA 1 4 LEU C 1 5 PHE N 1 5 PHE CA 1 1
5 . 1 1 5 PHE CA 1 1 5 PHE C 1 1 6 GLN N 1 1 6 GLN CA 178.0 179.99998 1 5 PHE CA 1 5 PHE C 1 6 GLN N 1 6 GLN CA 1 1
6 . 1 1 6 GLN CA 1 1 6 GLN C 1 1 7 LYS N 1 1 7 LYS CA 178.0 179.99998 1 6 GLN CA 1 6 GLN C 1 7 LYS+ N 1 7 LYS+ CA 1 1
7 . 1 1 7 LYS CA 1 1 7 LYS C 1 1 8 GLU N 1 1 8 GLU CA 178.0 179.99998 1 7 LYS+ CA 1 7 LYS+ C 1 8 GLU- N 1 8 GLU- CA 1 1
8 . 1 1 8 GLU CA 1 1 8 GLU C 1 1 9 LYS N 1 1 9 LYS CA 178.0 179.99998 1 8 GLU- CA 1 8 GLU- C 1 9 LYS+ N 1 9 LYS+ CA 1 1
9 . 1 1 9 LYS CA 1 1 9 LYS C 1 1 10 MET N 1 1 10 MET CA 178.0 179.99998 1 9 LYS+ CA 1 9 LYS+ C 1 10 MET N 1 10 MET CA 1 1
10 . 1 1 10 MET CA 1 1 10 MET C 1 1 11 VAL N 1 1 11 VAL CA 178.0 179.99998 1 10 MET CA 1 10 MET C 1 11 VAL N 1 11 VAL CA 1 1
11 . 1 1 11 VAL CA 1 1 11 VAL C 1 1 12 LEU N 1 1 12 LEU CA 178.0 179.99998 1 11 VAL CA 1 11 VAL C 1 12 LEU N 1 12 LEU CA 1 1
12 . 1 1 12 LEU CA 1 1 12 LEU C 1 1 13 ASN N 1 1 13 ASN CA 178.0 179.99998 1 12 LEU CA 1 12 LEU 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 GLU N 1 1 14 GLU CA 178.0 179.99998 1 13 ASN CA 1 13 ASN C 1 14 GLU- N 1 14 GLU- CA 1 1
14 . 1 1 14 GLU CA 1 1 14 GLU C 1 1 15 GLY N 1 1 15 GLY CA 178.0 179.99998 1 14 GLU- CA 1 14 GLU- C 1 15 GLY N 1 15 GLY CA 1 1
15 . 1 1 15 GLY CA 1 1 15 GLY C 1 1 16 THR N 1 1 16 THR CA 178.0 179.99998 1 15 GLY CA 1 15 GLY C 1 16 THR N 1 16 THR CA 1 1
16 . 1 1 16 THR CA 1 1 16 THR C 1 1 17 SER N 1 1 17 SER CA 178.0 179.99998 1 16 THR CA 1 16 THR C 1 17 SER N 1 17 SER CA 1 1
17 . 1 1 17 SER CA 1 1 17 SER C 1 1 18 GLY N 1 1 18 GLY CA 178.0 179.99998 1 17 SER CA 1 17 SER C 1 18 GLY N 1 18 GLY CA 1 1
18 . 1 1 18 GLY CA 1 1 18 GLY C 1 1 19 THR N 1 1 19 THR CA 178.0 179.99998 1 18 GLY CA 1 18 GLY C 1 19 THR N 1 19 THR CA 1 1
19 . 1 1 19 THR CA 1 1 19 THR C 1 1 20 ALA N 1 1 20 ALA CA 178.0 179.99998 1 19 THR CA 1 19 THR C 1 20 ALA N 1 20 ALA 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 GLY C C 12.183 -4.034 0.114 1.00 . A A . 1 GLY C 1 1
1 2 1 1 1 GLY CA C 13.723 -4.024 0.015 1.00 . A A . 1 GLY CA 1 1
1 3 1 1 1 GLY H1 H 14.436 -3.275 -1.932 1.00 . A A . 1 GLY H1 1 1
1 4 1 1 1 GLY HA2 H 14.187 -4.815 0.639 1.00 . A A . 1 GLY HA2 1 1
1 5 1 1 1 GLY HA3 H 14.087 -3.076 0.452 1.00 . A A . 1 GLY HA3 1 1
1 6 1 1 1 GLY N N 14.220 -4.110 -1.377 1.00 . A A . 1 GLY N 1 1
1 7 1 1 1 GLY O O 11.499 -3.308 -0.616 1.00 . A A . 1 GLY O 1 1
1 8 1 1 2 TYR C C 9.556 -3.663 1.906 1.00 . A A . 2 TYR C 1 1
1 9 1 1 2 TYR CA C 10.186 -4.959 1.287 1.00 . A A . 2 TYR CA 1 1
1 10 1 1 2 TYR CB C 9.836 -6.278 2.064 1.00 . A A . 2 TYR CB 1 1
1 11 1 1 2 TYR CD1 C 7.801 -7.410 1.024 1.00 . A A . 2 TYR CD1 1 1
1 12 1 1 2 TYR CD2 C 7.496 -6.202 3.093 1.00 . A A . 2 TYR CD2 1 1
1 13 1 1 2 TYR CE1 C 6.451 -7.751 1.024 1.00 . A A . 2 TYR CE1 1 1
1 14 1 1 2 TYR CE2 C 6.144 -6.537 3.087 1.00 . A A . 2 TYR CE2 1 1
1 15 1 1 2 TYR CG C 8.336 -6.636 2.060 1.00 . A A . 2 TYR CG 1 1
1 16 1 1 2 TYR CZ C 5.622 -7.315 2.056 1.00 . A A . 2 TYR CZ 1 1
1 17 1 1 2 TYR H H 12.313 -5.399 1.581 1.00 . A A . 2 TYR H 1 1
1 18 1 1 2 TYR HA H 9.764 -5.059 0.274 1.00 . A A . 2 TYR HA 1 1
1 19 1 1 2 TYR HB2 H 10.383 -7.163 1.665 1.00 . A A . 2 TYR HB2 1 1
1 20 1 1 2 TYR HB3 H 10.205 -6.221 3.105 1.00 . A A . 2 TYR HB3 1 1
1 21 1 1 2 TYR HD1 H 8.431 -7.755 0.215 1.00 . A A . 2 TYR HD1 1 1
1 22 1 1 2 TYR HD2 H 7.887 -5.601 3.902 1.00 . A A . 2 TYR HD2 1 1
1 23 1 1 2 TYR HE1 H 6.048 -8.350 0.220 1.00 . A A . 2 TYR HE1 1 1
1 24 1 1 2 TYR HE2 H 5.502 -6.194 3.886 1.00 . A A . 2 TYR HE2 1 1
1 25 1 1 2 TYR HH H 4.102 -8.172 1.270 1.00 . A A . 2 TYR HH 1 1
1 26 1 1 2 TYR N N 11.648 -4.843 1.050 1.00 . A A . 2 TYR N 1 1
1 27 1 1 2 TYR O O 8.563 -3.187 1.353 1.00 . A A . 2 TYR O 1 1
1 28 1 1 2 TYR OH O 4.291 -7.645 2.050 1.00 . A A . 2 TYR OH 1 1
1 29 1 1 3 SER C C 10.420 -0.629 2.878 1.00 . A A . 3 SER C 1 1
1 30 1 1 3 SER CA C 9.644 -1.799 3.563 1.00 . A A . 3 SER CA 1 1
1 31 1 1 3 SER CB C 9.783 -1.850 5.101 1.00 . A A . 3 SER CB 1 1
1 32 1 1 3 SER H H 11.126 -2.941 2.745 1.00 . A A . 3 SER H 1 1
1 33 1 1 3 SER HA H 8.576 -1.710 3.331 1.00 . A A . 3 SER HA 1 1
1 34 1 1 3 SER HB2 H 9.294 -2.752 5.516 1.00 . A A . 3 SER HB2 1 1
1 35 1 1 3 SER HB3 H 10.845 -1.909 5.412 1.00 . A A . 3 SER HB3 1 1
1 36 1 1 3 SER HG H 9.656 0.056 5.332 1.00 . A A . 3 SER HG 1 1
1 37 1 1 3 SER N N 10.145 -3.062 2.972 1.00 . A A . 3 SER N 1 1
1 38 1 1 3 SER O O 11.245 0.073 3.470 1.00 . A A . 3 SER O 1 1
1 39 1 1 3 SER OG O 9.185 -0.700 5.690 1.00 . A A . 3 SER OG 1 1
1 40 1 1 4 LEU C C 9.796 0.560 -0.631 1.00 . A A . 4 LEU C 1 1
1 41 1 1 4 LEU CA C 10.691 0.490 0.636 1.00 . A A . 4 LEU CA 1 1
1 42 1 1 4 LEU CB C 12.186 0.092 0.451 1.00 . A A . 4 LEU CB 1 1
1 43 1 1 4 LEU CD1 C 13.197 2.247 -0.512 1.00 . A A . 4 LEU CD1 1 1
1 44 1 1 4 LEU CD2 C 14.373 0.030 -0.855 1.00 . A A . 4 LEU CD2 1 1
1 45 1 1 4 LEU CG C 13.010 0.729 -0.703 1.00 . A A . 4 LEU CG 1 1
1 46 1 1 4 LEU H H 9.402 -1.168 1.306 1.00 . A A . 4 LEU H 1 1
1 47 1 1 4 LEU HA H 10.610 1.475 1.071 1.00 . A A . 4 LEU HA 1 1
1 48 1 1 4 LEU HB2 H 12.742 0.219 1.382 1.00 . A A . 4 LEU HB2 1 1
1 49 1 1 4 LEU HB3 H 12.193 -0.994 0.432 1.00 . A A . 4 LEU HB3 1 1
1 50 1 1 4 LEU HD11 H 12.226 2.774 -0.466 1.00 . A A . 4 LEU HD11 1 1
1 51 1 1 4 LEU HD12 H 13.744 2.485 0.420 1.00 . A A . 4 LEU HD12 1 1
1 52 1 1 4 LEU HD13 H 13.762 2.698 -1.350 1.00 . A A . 4 LEU HD13 1 1
1 53 1 1 4 LEU HD21 H 14.989 0.111 0.060 1.00 . A A . 4 LEU HD21 1 1
1 54 1 1 4 LEU HD22 H 14.962 0.457 -1.688 1.00 . A A . 4 LEU HD22 1 1
1 55 1 1 4 LEU HD23 H 14.253 -1.048 -1.073 1.00 . A A . 4 LEU HD23 1 1
1 56 1 1 4 LEU HG H 12.473 0.577 -1.656 1.00 . A A . 4 LEU HG 1 1
1 57 1 1 4 LEU N N 10.079 -0.463 1.586 1.00 . A A . 4 LEU N 1 1
1 58 1 1 4 LEU O O 8.991 1.489 -0.756 1.00 . A A . 4 LEU O 1 1
1 59 1 1 5 PHE C C 7.607 -0.864 -2.385 1.00 . A A . 5 PHE C 1 1
1 60 1 1 5 PHE CA C 9.080 -0.535 -2.769 1.00 . A A . 5 PHE CA 1 1
1 61 1 1 5 PHE CB C 9.698 -1.576 -3.761 1.00 . A A . 5 PHE CB 1 1
1 62 1 1 5 PHE CD1 C 11.245 -0.239 -5.294 1.00 . A A . 5 PHE CD1 1 1
1 63 1 1 5 PHE CD2 C 12.236 -1.855 -3.797 1.00 . A A . 5 PHE CD2 1 1
1 64 1 1 5 PHE CE1 C 12.513 0.111 -5.752 1.00 . A A . 5 PHE CE1 1 1
1 65 1 1 5 PHE CE2 C 13.502 -1.502 -4.254 1.00 . A A . 5 PHE CE2 1 1
1 66 1 1 5 PHE CG C 11.097 -1.222 -4.308 1.00 . A A . 5 PHE CG 1 1
1 67 1 1 5 PHE CZ C 13.640 -0.519 -5.231 1.00 . A A . 5 PHE CZ 1 1
1 68 1 1 5 PHE H H 10.658 -1.078 -1.420 1.00 . A A . 5 PHE H 1 1
1 69 1 1 5 PHE HA H 9.110 0.469 -3.229 1.00 . A A . 5 PHE HA 1 1
1 70 1 1 5 PHE HB2 H 9.702 -2.595 -3.322 1.00 . A A . 5 PHE HB2 1 1
1 71 1 1 5 PHE HB3 H 9.021 -1.717 -4.616 1.00 . A A . 5 PHE HB3 1 1
1 72 1 1 5 PHE HD1 H 10.379 0.266 -5.699 1.00 . A A . 5 PHE HD1 1 1
1 73 1 1 5 PHE HD2 H 12.146 -2.617 -3.036 1.00 . A A . 5 PHE HD2 1 1
1 74 1 1 5 PHE HE1 H 12.622 0.875 -6.508 1.00 . A A . 5 PHE HE1 1 1
1 75 1 1 5 PHE HE2 H 14.378 -1.988 -3.850 1.00 . A A . 5 PHE HE2 1 1
1 76 1 1 5 PHE HZ H 14.623 -0.244 -5.584 1.00 . A A . 5 PHE HZ 1 1
1 77 1 1 5 PHE N N 9.916 -0.411 -1.556 1.00 . A A . 5 PHE N 1 1
1 78 1 1 5 PHE O O 6.690 -0.191 -2.865 1.00 . A A . 5 PHE O 1 1
1 79 1 1 6 GLN C C 5.675 -1.229 0.265 1.00 . A A . 6 GLN C 1 1
1 80 1 1 6 GLN CA C 6.082 -2.172 -0.912 1.00 . A A . 6 GLN CA 1 1
1 81 1 1 6 GLN CB C 6.175 -3.629 -0.393 1.00 . A A . 6 GLN CB 1 1
1 82 1 1 6 GLN CD C 3.639 -4.222 -0.234 1.00 . A A . 6 GLN CD 1 1
1 83 1 1 6 GLN CG C 5.025 -4.576 -0.809 1.00 . A A . 6 GLN CG 1 1
1 84 1 1 6 GLN H H 8.208 -2.374 -1.105 1.00 . A A . 6 GLN H 1 1
1 85 1 1 6 GLN HA H 5.312 -2.102 -1.705 1.00 . A A . 6 GLN HA 1 1
1 86 1 1 6 GLN HB2 H 7.147 -4.061 -0.670 1.00 . A A . 6 GLN HB2 1 1
1 87 1 1 6 GLN HB3 H 6.290 -3.629 0.697 1.00 . A A . 6 GLN HB3 1 1
1 88 1 1 6 GLN HE21 H 4.073 -5.159 1.486 1.00 . A A . 6 GLN HE21 1 1
1 89 1 1 6 GLN HE22 H 2.417 -4.380 1.350 1.00 . A A . 6 GLN HE22 1 1
1 90 1 1 6 GLN HG2 H 4.959 -4.604 -1.913 1.00 . A A . 6 GLN HG2 1 1
1 91 1 1 6 GLN HG3 H 5.289 -5.611 -0.526 1.00 . A A . 6 GLN HG3 1 1
1 92 1 1 6 GLN N N 7.399 -1.864 -1.500 1.00 . A A . 6 GLN N 1 1
1 93 1 1 6 GLN NE2 N 3.347 -4.627 0.993 1.00 . A A . 6 GLN NE2 1 1
1 94 1 1 6 GLN O O 4.496 -1.255 0.625 1.00 . A A . 6 GLN O 1 1
1 95 1 1 6 GLN OE1 O 2.819 -3.580 -0.889 1.00 . A A . 6 GLN OE1 1 1
1 96 1 1 7 LYS C C 5.105 1.512 1.536 1.00 . A A . 7 LYS C 1 1
1 97 1 1 7 LYS CA C 6.245 0.527 1.962 1.00 . A A . 7 LYS CA 1 1
1 98 1 1 7 LYS CB C 7.461 1.255 2.556 1.00 . A A . 7 LYS CB 1 1
1 99 1 1 7 LYS CD C 8.532 2.855 4.249 1.00 . A A . 7 LYS CD 1 1
1 100 1 1 7 LYS CE C 8.294 3.891 5.362 1.00 . A A . 7 LYS CE 1 1
1 101 1 1 7 LYS CG C 7.220 2.302 3.660 1.00 . A A . 7 LYS CG 1 1
1 102 1 1 7 LYS H H 7.522 -0.415 0.441 1.00 . A A . 7 LYS H 1 1
1 103 1 1 7 LYS HA H 5.996 -0.124 2.789 1.00 . A A . 7 LYS HA 1 1
1 104 1 1 7 LYS HB2 H 8.102 0.488 3.008 1.00 . A A . 7 LYS HB2 1 1
1 105 1 1 7 LYS HB3 H 8.025 1.693 1.736 1.00 . A A . 7 LYS HB3 1 1
1 106 1 1 7 LYS HD2 H 9.139 2.016 4.645 1.00 . A A . 7 LYS HD2 1 1
1 107 1 1 7 LYS HD3 H 9.136 3.307 3.439 1.00 . A A . 7 LYS HD3 1 1
1 108 1 1 7 LYS HE2 H 7.702 4.742 4.977 1.00 . A A . 7 LYS HE2 1 1
1 109 1 1 7 LYS HE3 H 7.703 3.446 6.184 1.00 . A A . 7 LYS HE3 1 1
1 110 1 1 7 LYS HG2 H 6.618 3.131 3.245 1.00 . A A . 7 LYS HG2 1 1
1 111 1 1 7 LYS HG3 H 6.610 1.840 4.458 1.00 . A A . 7 LYS HG3 1 1
1 112 1 1 7 LYS HZ2 H 10.098 4.877 5.171 1.00 . A A . 7 LYS HZ2 1 1
1 113 1 1 7 LYS HZ3 H 9.384 5.109 6.623 1.00 . A A . 7 LYS HZ3 1 1
1 114 1 1 7 LYS N N 6.595 -0.431 0.879 1.00 . A A . 7 LYS N 1 1
1 115 1 1 7 LYS NZ N 9.567 4.398 5.906 1.00 . A A . 7 LYS NZ 1 1
1 116 1 1 7 LYS O O 4.086 1.626 2.220 1.00 . A A . 7 LYS O 1 1
1 117 1 1 8 GLU C C 3.149 2.406 -0.980 1.00 . A A . 8 GLU C 1 1
1 118 1 1 8 GLU CA C 4.358 3.084 -0.266 1.00 . A A . 8 GLU CA 1 1
1 119 1 1 8 GLU CB C 5.308 3.832 -1.248 1.00 . A A . 8 GLU CB 1 1
1 120 1 1 8 GLU CD C 4.608 6.302 -1.293 1.00 . A A . 8 GLU CD 1 1
1 121 1 1 8 GLU CG C 5.643 5.271 -0.833 1.00 . A A . 8 GLU CG 1 1
1 122 1 1 8 GLU H H 6.173 2.042 -0.158 1.00 . A A . 8 GLU H 1 1
1 123 1 1 8 GLU HA H 3.934 3.768 0.495 1.00 . A A . 8 GLU HA 1 1
1 124 1 1 8 GLU HB2 H 6.289 3.334 -1.420 1.00 . A A . 8 GLU HB2 1 1
1 125 1 1 8 GLU HB3 H 4.919 3.763 -2.262 1.00 . A A . 8 GLU HB3 1 1
1 126 1 1 8 GLU HE2 H 2.926 7.078 -0.694 1.00 . A A . 8 GLU HE2 1 1
1 127 1 1 8 GLU HG2 H 5.787 5.342 0.265 1.00 . A A . 8 GLU HG2 1 1
1 128 1 1 8 GLU HG3 H 6.630 5.494 -1.272 1.00 . A A . 8 GLU HG3 1 1
1 129 1 1 8 GLU N N 5.308 2.178 0.384 1.00 . A A . 8 GLU N 1 1
1 130 1 1 8 GLU O O 2.075 3.013 -1.012 1.00 . A A . 8 GLU O 1 1
1 131 1 1 8 GLU OE1 O 4.703 6.933 -2.345 1.00 . A A . 8 GLU OE1 1 1
1 132 1 1 8 GLU OE2 O 3.574 6.434 -0.401 1.00 . A A . 8 GLU OE2 1 1
1 133 1 1 9 LYS C C 1.097 -0.048 -1.185 1.00 . A A . 9 LYS C 1 1
1 134 1 1 9 LYS CA C 2.192 0.428 -2.179 1.00 . A A . 9 LYS CA 1 1
1 135 1 1 9 LYS CB C 2.754 -0.686 -3.078 1.00 . A A . 9 LYS CB 1 1
1 136 1 1 9 LYS CD C 1.105 -0.586 -5.090 1.00 . A A . 9 LYS CD 1 1
1 137 1 1 9 LYS CE C 0.143 -1.391 -5.982 1.00 . A A . 9 LYS CE 1 1
1 138 1 1 9 LYS CG C 1.759 -1.447 -3.988 1.00 . A A . 9 LYS CG 1 1
1 139 1 1 9 LYS H H 4.219 0.760 -1.450 1.00 . A A . 9 LYS H 1 1
1 140 1 1 9 LYS HA H 1.723 1.139 -2.826 1.00 . A A . 9 LYS HA 1 1
1 141 1 1 9 LYS HB2 H 3.581 -0.304 -3.708 1.00 . A A . 9 LYS HB2 1 1
1 142 1 1 9 LYS HB3 H 3.205 -1.387 -2.378 1.00 . A A . 9 LYS HB3 1 1
1 143 1 1 9 LYS HD2 H 0.556 0.255 -4.624 1.00 . A A . 9 LYS HD2 1 1
1 144 1 1 9 LYS HD3 H 1.897 -0.124 -5.711 1.00 . A A . 9 LYS HD3 1 1
1 145 1 1 9 LYS HE2 H 0.678 -2.224 -6.475 1.00 . A A . 9 LYS HE2 1 1
1 146 1 1 9 LYS HE3 H -0.655 -1.852 -5.371 1.00 . A A . 9 LYS HE3 1 1
1 147 1 1 9 LYS HG2 H 2.298 -2.290 -4.459 1.00 . A A . 9 LYS HG2 1 1
1 148 1 1 9 LYS HG3 H 0.975 -1.919 -3.366 1.00 . A A . 9 LYS HG3 1 1
1 149 1 1 9 LYS HZ2 H -1.088 -1.103 -7.614 1.00 . A A . 9 LYS HZ2 1 1
1 150 1 1 9 LYS HZ3 H 0.247 -0.159 -7.635 1.00 . A A . 9 LYS HZ3 1 1
1 151 1 1 9 LYS N N 3.305 1.192 -1.559 1.00 . A A . 9 LYS N 1 1
1 152 1 1 9 LYS NZ N -0.475 -0.539 -7.014 1.00 . A A . 9 LYS NZ 1 1
1 153 1 1 9 LYS O O -0.093 0.008 -1.506 1.00 . A A . 9 LYS O 1 1
1 154 1 1 10 MET C C -0.289 0.450 1.549 1.00 . A A . 10 MET C 1 1
1 155 1 1 10 MET CA C 0.642 -0.760 1.169 1.00 . A A . 10 MET CA 1 1
1 156 1 1 10 MET CB C 1.607 -1.157 2.321 1.00 . A A . 10 MET CB 1 1
1 157 1 1 10 MET CE C -0.692 -3.546 4.862 1.00 . A A . 10 MET CE 1 1
1 158 1 1 10 MET CG C 0.940 -1.689 3.600 1.00 . A A . 10 MET CG 1 1
1 159 1 1 10 MET H H 2.526 -0.518 0.139 1.00 . A A . 10 MET H 1 1
1 160 1 1 10 MET HA H 0.045 -1.640 0.898 1.00 . A A . 10 MET HA 1 1
1 161 1 1 10 MET HB2 H 2.316 -1.934 1.969 1.00 . A A . 10 MET HB2 1 1
1 162 1 1 10 MET HB3 H 2.255 -0.294 2.581 1.00 . A A . 10 MET HB3 1 1
1 163 1 1 10 MET HE1 H 0.118 -3.712 5.596 1.00 . A A . 10 MET HE1 1 1
1 164 1 1 10 MET HE2 H -1.313 -4.459 4.826 1.00 . A A . 10 MET HE2 1 1
1 165 1 1 10 MET HE3 H -1.325 -2.716 5.226 1.00 . A A . 10 MET HE3 1 1
1 166 1 1 10 MET HG2 H 1.709 -1.930 4.357 1.00 . A A . 10 MET HG2 1 1
1 167 1 1 10 MET HG3 H 0.284 -0.923 4.053 1.00 . A A . 10 MET HG3 1 1
1 168 1 1 10 MET N N 1.519 -0.485 0.015 1.00 . A A . 10 MET N 1 1
1 169 1 1 10 MET O O -1.419 0.220 1.984 1.00 . A A . 10 MET O 1 1
1 170 1 1 10 MET SD S -0.018 -3.175 3.231 1.00 . A A . 10 MET SD 1 1
1 171 1 1 11 VAL C C -1.757 3.130 0.568 1.00 . A A . 11 VAL C 1 1
1 172 1 1 11 VAL CA C -0.591 2.951 1.597 1.00 . A A . 11 VAL CA 1 1
1 173 1 1 11 VAL CB C 0.325 4.225 1.722 1.00 . A A . 11 VAL CB 1 1
1 174 1 1 11 VAL CG1 C -0.461 5.492 2.141 1.00 . A A . 11 VAL CG1 1 1
1 175 1 1 11 VAL CG2 C 1.510 4.076 2.708 1.00 . A A . 11 VAL CG2 1 1
1 176 1 1 11 VAL H H 1.016 1.742 0.746 1.00 . A A . 11 VAL H 1 1
1 177 1 1 11 VAL HA H -1.030 2.786 2.578 1.00 . A A . 11 VAL HA 1 1
1 178 1 1 11 VAL HB H 0.761 4.432 0.727 1.00 . A A . 11 VAL HB 1 1
1 179 1 1 11 VAL HG11 H 0.190 6.384 2.201 1.00 . A A . 11 VAL HG11 1 1
1 180 1 1 11 VAL HG12 H -1.258 5.741 1.416 1.00 . A A . 11 VAL HG12 1 1
1 181 1 1 11 VAL HG13 H -0.947 5.369 3.128 1.00 . A A . 11 VAL HG13 1 1
1 182 1 1 11 VAL HG21 H 2.146 4.980 2.729 1.00 . A A . 11 VAL HG21 1 1
1 183 1 1 11 VAL HG22 H 1.171 3.881 3.743 1.00 . A A . 11 VAL HG22 1 1
1 184 1 1 11 VAL HG23 H 2.175 3.243 2.422 1.00 . A A . 11 VAL HG23 1 1
1 185 1 1 11 VAL N N 0.184 1.709 1.347 1.00 . A A . 11 VAL N 1 1
1 186 1 1 11 VAL O O -2.906 3.318 0.977 1.00 . A A . 11 VAL O 1 1
1 187 1 1 12 LEU C C -3.610 2.133 -1.794 1.00 . A A . 12 LEU C 1 1
1 188 1 1 12 LEU CA C -2.450 3.175 -1.843 1.00 . A A . 12 LEU CA 1 1
1 189 1 1 12 LEU CB C -1.726 3.149 -3.228 1.00 . A A . 12 LEU CB 1 1
1 190 1 1 12 LEU CD1 C -2.429 5.419 -4.246 1.00 . A A . 12 LEU CD1 1 1
1 191 1 1 12 LEU CD2 C -1.873 3.473 -5.755 1.00 . A A . 12 LEU CD2 1 1
1 192 1 1 12 LEU CG C -2.459 3.883 -4.388 1.00 . A A . 12 LEU CG 1 1
1 193 1 1 12 LEU H H -0.450 3.040 -0.933 1.00 . A A . 12 LEU H 1 1
1 194 1 1 12 LEU HA H -2.889 4.176 -1.704 1.00 . A A . 12 LEU HA 1 1
1 195 1 1 12 LEU HB2 H -0.703 3.545 -3.122 1.00 . A A . 12 LEU HB2 1 1
1 196 1 1 12 LEU HB3 H -1.535 2.106 -3.542 1.00 . A A . 12 LEU HB3 1 1
1 197 1 1 12 LEU HD11 H -1.397 5.815 -4.235 1.00 . A A . 12 LEU HD11 1 1
1 198 1 1 12 LEU HD12 H -2.919 5.759 -3.316 1.00 . A A . 12 LEU HD12 1 1
1 199 1 1 12 LEU HD13 H -2.962 5.916 -5.078 1.00 . A A . 12 LEU HD13 1 1
1 200 1 1 12 LEU HD21 H -1.940 2.381 -5.914 1.00 . A A . 12 LEU HD21 1 1
1 201 1 1 12 LEU HD22 H -2.418 3.948 -6.592 1.00 . A A . 12 LEU HD22 1 1
1 202 1 1 12 LEU HD23 H -0.808 3.754 -5.854 1.00 . A A . 12 LEU HD23 1 1
1 203 1 1 12 LEU HG H -3.519 3.564 -4.387 1.00 . A A . 12 LEU HG 1 1
1 204 1 1 12 LEU N N -1.452 3.069 -0.746 1.00 . A A . 12 LEU N 1 1
1 205 1 1 12 LEU O O -4.774 2.523 -1.900 1.00 . A A . 12 LEU O 1 1
1 206 1 1 13 ASN C C -5.224 -0.211 -0.311 1.00 . A A . 13 ASN C 1 1
1 207 1 1 13 ASN CA C -4.268 -0.267 -1.545 1.00 . A A . 13 ASN CA 1 1
1 208 1 1 13 ASN CB C -3.575 -1.650 -1.720 1.00 . A A . 13 ASN CB 1 1
1 209 1 1 13 ASN CG C -4.531 -2.830 -1.994 1.00 . A A . 13 ASN CG 1 1
1 210 1 1 13 ASN H H -2.278 0.686 -1.499 1.00 . A A . 13 ASN H 1 1
1 211 1 1 13 ASN HA H -4.874 -0.124 -2.439 1.00 . A A . 13 ASN HA 1 1
1 212 1 1 13 ASN HB2 H -2.880 -1.631 -2.583 1.00 . A A . 13 ASN HB2 1 1
1 213 1 1 13 ASN HB3 H -2.933 -1.860 -0.845 1.00 . A A . 13 ASN HB3 1 1
1 214 1 1 13 ASN HD21 H -4.340 -3.471 -0.103 1.00 . A A . 13 ASN HD21 1 1
1 215 1 1 13 ASN HD22 H -5.426 -4.447 -1.214 1.00 . A A . 13 ASN HD22 1 1
1 216 1 1 13 ASN N N -3.279 0.837 -1.614 1.00 . A A . 13 ASN N 1 1
1 217 1 1 13 ASN ND2 N -4.793 -3.668 -1.002 1.00 . A A . 13 ASN ND2 1 1
1 218 1 1 13 ASN O O -6.433 -0.380 -0.486 1.00 . A A . 13 ASN O 1 1
1 219 1 1 13 ASN OD1 O -5.036 -2.998 -3.104 1.00 . A A . 13 ASN OD1 1 1
1 220 1 1 14 GLU C C -6.536 1.338 2.174 1.00 . A A . 14 GLU C 1 1
1 221 1 1 14 GLU CA C -5.523 0.143 2.145 1.00 . A A . 14 GLU CA 1 1
1 222 1 1 14 GLU CB C -4.598 0.106 3.430 1.00 . A A . 14 GLU CB 1 1
1 223 1 1 14 GLU CD C -2.981 1.258 5.071 1.00 . A A . 14 GLU CD 1 1
1 224 1 1 14 GLU CG C -3.857 1.411 3.824 1.00 . A A . 14 GLU CG 1 1
1 225 1 1 14 GLU H H -3.699 0.169 0.920 1.00 . A A . 14 GLU H 1 1
1 226 1 1 14 GLU HA H -6.152 -0.769 2.091 1.00 . A A . 14 GLU HA 1 1
1 227 1 1 14 GLU HB2 H -5.184 -0.192 4.323 1.00 . A A . 14 GLU HB2 1 1
1 228 1 1 14 GLU HB3 H -3.829 -0.694 3.360 1.00 . A A . 14 GLU HB3 1 1
1 229 1 1 14 GLU HE2 H -1.554 0.828 3.819 1.00 . A A . 14 GLU HE2 1 1
1 230 1 1 14 GLU HG2 H -3.242 1.784 2.990 1.00 . A A . 14 GLU HG2 1 1
1 231 1 1 14 GLU HG3 H -4.590 2.215 4.020 1.00 . A A . 14 GLU HG3 1 1
1 232 1 1 14 GLU N N -4.702 0.021 0.912 1.00 . A A . 14 GLU N 1 1
1 233 1 1 14 GLU O O -7.624 1.187 2.739 1.00 . A A . 14 GLU O 1 1
1 234 1 1 14 GLU OE1 O -3.401 1.427 6.216 1.00 . A A . 14 GLU OE1 1 1
1 235 1 1 14 GLU OE2 O -1.689 0.916 4.766 1.00 . A A . 14 GLU OE2 1 1
1 236 1 1 15 GLY C C -7.949 3.776 0.299 1.00 . A A . 15 GLY C 1 1
1 237 1 1 15 GLY CA C -7.046 3.690 1.545 1.00 . A A . 15 GLY CA 1 1
1 238 1 1 15 GLY H H -5.253 2.456 1.130 1.00 . A A . 15 GLY H 1 1
1 239 1 1 15 GLY HA2 H -7.677 3.744 2.453 1.00 . A A . 15 GLY HA2 1 1
1 240 1 1 15 GLY HA3 H -6.398 4.585 1.619 1.00 . A A . 15 GLY HA3 1 1
1 241 1 1 15 GLY N N -6.180 2.493 1.575 1.00 . A A . 15 GLY N 1 1
1 242 1 1 15 GLY O O -9.054 3.227 0.299 1.00 . A A . 15 GLY O 1 1
1 243 1 1 16 THR C C -8.512 3.474 -2.923 1.00 . A A . 16 THR C 1 1
1 244 1 1 16 THR CA C -8.231 4.709 -2.006 1.00 . A A . 16 THR CA 1 1
1 245 1 1 16 THR CB C -7.606 5.924 -2.766 1.00 . A A . 16 THR CB 1 1
1 246 1 1 16 THR CG2 C -6.195 5.730 -3.361 1.00 . A A . 16 THR CG2 1 1
1 247 1 1 16 THR H H -6.530 4.868 -0.600 1.00 . A A . 16 THR H 1 1
1 248 1 1 16 THR HA H -9.230 5.054 -1.684 1.00 . A A . 16 THR HA 1 1
1 249 1 1 16 THR HB H -7.548 6.777 -2.063 1.00 . A A . 16 THR HB 1 1
1 250 1 1 16 THR HG1 H -8.515 5.582 -4.428 1.00 . A A . 16 THR HG1 1 1
1 251 1 1 16 THR HG21 H -6.180 4.961 -4.154 1.00 . A A . 16 THR HG21 1 1
1 252 1 1 16 THR HG22 H -5.820 6.667 -3.813 1.00 . A A . 16 THR HG22 1 1
1 253 1 1 16 THR HG23 H -5.462 5.427 -2.592 1.00 . A A . 16 THR HG23 1 1
1 254 1 1 16 THR N N -7.464 4.469 -0.747 1.00 . A A . 16 THR N 1 1
1 255 1 1 16 THR O O -9.646 3.325 -3.389 1.00 . A A . 16 THR O 1 1
1 256 1 1 16 THR OG1 O -8.476 6.324 -3.821 1.00 . A A . 16 THR OG1 1 1
1 257 1 1 17 SER C C -7.965 0.124 -3.286 1.00 . A A . 17 SER C 1 1
1 258 1 1 17 SER CA C -7.642 1.433 -4.074 1.00 . A A . 17 SER CA 1 1
1 259 1 1 17 SER CB C -6.358 1.320 -4.936 1.00 . A A . 17 SER CB 1 1
1 260 1 1 17 SER H H -6.635 2.864 -2.702 1.00 . A A . 17 SER H 1 1
1 261 1 1 17 SER HA H -8.470 1.594 -4.793 1.00 . A A . 17 SER HA 1 1
1 262 1 1 17 SER HB2 H -5.463 1.157 -4.305 1.00 . A A . 17 SER HB2 1 1
1 263 1 1 17 SER HB3 H -6.421 0.440 -5.602 1.00 . A A . 17 SER HB3 1 1
1 264 1 1 17 SER HG H -6.060 3.211 -5.130 1.00 . A A . 17 SER HG 1 1
1 265 1 1 17 SER N N -7.505 2.621 -3.183 1.00 . A A . 17 SER N 1 1
1 266 1 1 17 SER O O -7.199 -0.846 -3.297 1.00 . A A . 17 SER O 1 1
1 267 1 1 17 SER OG O -6.156 2.477 -5.742 1.00 . A A . 17 SER OG 1 1
1 268 1 1 18 GLY C C -10.939 -0.758 -1.161 1.00 . A A . 18 GLY C 1 1
1 269 1 1 18 GLY CA C -9.593 -1.060 -1.838 1.00 . A A . 18 GLY CA 1 1
1 270 1 1 18 GLY H H -9.623 1.003 -2.585 1.00 . A A . 18 GLY H 1 1
1 271 1 1 18 GLY HA2 H -9.696 -1.946 -2.493 1.00 . A A . 18 GLY HA2 1 1
1 272 1 1 18 GLY HA3 H -8.833 -1.334 -1.080 1.00 . A A . 18 GLY HA3 1 1
1 273 1 1 18 GLY N N -9.141 0.099 -2.635 1.00 . A A . 18 GLY N 1 1
1 274 1 1 18 GLY O O -11.971 -1.271 -1.600 1.00 . A A . 18 GLY O 1 1
1 275 1 1 19 THR C C -12.918 -0.629 1.321 1.00 . A A . 19 THR C 1 1
1 276 1 1 19 THR CA C -12.091 0.535 0.683 1.00 . A A . 19 THR CA 1 1
1 277 1 1 19 THR CB C -12.989 1.575 -0.068 1.00 . A A . 19 THR CB 1 1
1 278 1 1 19 THR CG2 C -12.264 2.868 -0.486 1.00 . A A . 19 THR CG2 1 1
1 279 1 1 19 THR H H -9.968 0.463 0.075 1.00 . A A . 19 THR H 1 1
1 280 1 1 19 THR HA H -11.657 1.111 1.525 1.00 . A A . 19 THR HA 1 1
1 281 1 1 19 THR HB H -13.802 1.878 0.619 1.00 . A A . 19 THR HB 1 1
1 282 1 1 19 THR HG1 H -14.103 0.255 -0.916 1.00 . A A . 19 THR HG1 1 1
1 283 1 1 19 THR HG21 H -11.447 2.670 -1.205 1.00 . A A . 19 THR HG21 1 1
1 284 1 1 19 THR HG22 H -12.959 3.578 -0.970 1.00 . A A . 19 THR HG22 1 1
1 285 1 1 19 THR HG23 H -11.824 3.386 0.385 1.00 . A A . 19 THR HG23 1 1
1 286 1 1 19 THR N N -10.898 0.064 -0.090 1.00 . A A . 19 THR N 1 1
1 287 1 1 19 THR O O -13.811 -1.192 0.677 1.00 . A A . 19 THR O 1 1
1 288 1 1 19 THR OG1 O -13.600 1.012 -1.225 1.00 . A A . 19 THR OG1 1 1
1 289 1 1 20 ALA C C -14.436 -1.479 4.208 1.00 . A A . 20 ALA C 1 1
1 290 1 1 20 ALA CA C -13.303 -2.061 3.325 1.00 . A A . 20 ALA CA 1 1
1 291 1 1 20 ALA CB C -12.270 -2.832 4.170 1.00 . A A . 20 ALA CB 1 1
1 292 1 1 20 ALA H H -11.851 -0.428 3.011 1.00 . A A . 20 ALA H 1 1
1 293 1 1 20 ALA HA H -13.719 -2.800 2.609 1.00 . A A . 20 ALA HA 1 1
1 294 1 1 20 ALA HB1 H -11.479 -3.280 3.541 1.00 . A A . 20 ALA HB1 1 1
1 295 1 1 20 ALA HB2 H -12.743 -3.665 4.723 1.00 . A A . 20 ALA HB2 1 1
1 296 1 1 20 ALA HB3 H -11.769 -2.188 4.918 1.00 . A A . 20 ALA HB3 1 1
1 297 1 1 20 ALA N N -12.608 -0.975 2.586 1.00 . A A . 20 ALA N 1 1
1 298 1 1 20 ALA O O -14.205 -0.741 5.169 1.00 . A A . 20 ALA O 1 1
stop_
save_