NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
374422 |
1ee7   |
4604 | cing | 4-filtered-FRED | STAR | entry | full | 147 |
data_FRED_restraints_with_modified_coordinates_PDB_code_1ee7
# This FRED archive file contains, for PDB entry <1ee7>:
#
# - Coordinates and sequence information from the PDB mmCIF file
# - NMR restraints from the PDB MR file
#
# In this file, the coordinates and NMR restraints share the same atom names,
# and in this way can differ from the data deposited at the wwPDB. To achieve
# this aim, the NMR restraints were parsed from their original format files, and
# the coordinates and NMR restraints information were subsequently harmonized.
#
# Due to the complexity of this harmonization process and the filtering process
# used in creating these files, the NMR restraints information in these files
# may differ significantly from that in the originally deposited file. Other
# modifications could have occurred to the NMR restraints information, or data
# could have been lost because of parsing or conversion errors. The PDB file
# remains the authoritative reference for the atomic coordinates and the
# originally deposited restraints files remain the primary reference for these
# data.
#
# This file is generated at the BioMagResBank (BMRB) in collaboration with the
# PDBe (formerly MSD) group at the European Bioinformatics Institute (EBI) and
# the CMBI/IMM group at the Radboud University of Nijmegen.
#
# Several software packages were used to produce this file:
#
# - Wattos (BMRB and CMBI/IMM).
# - FormatConverter and NMRStarExport (PDBe).
# - CCPN framework (http://www.ccpn.ac.uk/).
#
# More information about this process can be found in the references below.
# Please cite the original reference for this PDB entry.
#
# JF Doreleijers, A Nederveen, W Vranken, J Lin, AM Bonvin, R Kaptein, JL
# Markley, and EL Ulrich (2005). BioMagResBank databases DOCR and FRED
# containing converted and filtered sets of experimental NMR restraints and
# coordinates from over 500 protein PDB structures. J. Biomol. NMR 32, 1-12.
#
# WF Vranken, W Boucher, TJ Stevens, RH Fogh, A Pajon, M Llinas, EL Ulrich, JL
# Markley, J Ionides, ED Laue (2005). The CCPN data model for NMR spectroscopy:
# development of a software pipeline. Proteins 59, 687-696.
#
# JF Doreleijers, W Vranken, C Penkett, J Lin, CF Schulte, G Vuister, G Vriend,
# JL Markley, EL Ulrich. BioMagResBank database `NMR Restraints Grid` with
# curated sets of experimental NMR restraints for over 4,000 protein and nucleic
# acid PDB entries. (in preparation)
save_Conversion_project_for_entry_Name_1
_Study_list.Sf_category study_list
_Study_list.Entry_ID 1
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project for entry 1" NMR . 1 1
stop_
save_
save_originalConstraints_1
_Entry.Sf_category entry_information
_Entry.ID 1
_Entry.Title "Data for entry 1"
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Details .
save_
save_assembly_1ee7
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 1ee7
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 1671.68
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 . 1 $PEPTAIBOL A . 1 1
stop_
save_
save_PEPTAIBOL
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name PEPTAIBOL
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code XFXSXXLQGXXAAXPXXXQX
_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 ACE $ACE 1 1
2 PHE . 1 1
3 ABA $ABA 1 1
4 SER . 1 1
5 ABA $ABA 1 1
6 . $. 1 1
7 LEU . 1 1
8 GLN . 1 1
9 GLY . 1 1
10 ABA $ABA 1 1
11 ABA $ABA 1 1
12 ALA . 1 1
13 ALA . 1 1
14 ABA $ABA 1 1
15 PRO . 1 1
16 ABA $ABA 1 1
17 ABA $ABA 1 1
18 ABA $ABA 1 1
19 GLN . 1 1
20 TPL $TPL 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
ACE 1 1 1 1
PHE 2 2 1 1
ABA 3 3 1 1
SER 4 4 1 1
ABA 5 5 1 1
. 6 6 1 1
LEU 7 7 1 1
GLN 8 8 1 1
GLY 9 9 1 1
ABA 10 10 1 1
ABA 11 11 1 1
ALA 12 12 1 1
ALA 13 13 1 1
ABA 14 14 1 1
PRO 15 15 1 1
ABA 16 16 1 1
ABA 17 17 1 1
ABA 18 18 1 1
GLN 19 19 1 1
TPL 20 20 1 1
stop_
save_
save_ACE
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID ACE
_Chem_comp.Type non-polymer
save_
save_ABA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID ABA
_Chem_comp.Type non-polymer
save_
save_TPL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID TPL
_Chem_comp.Type non-polymer
save_
save_.
_Chem_comp.Sf_category chem_comp
_Chem_comp.Entry_ID 1
_Chem_comp.ID .
_Chem_comp.Type non-polymer
save_
save_DYANA/DIANA_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID .
_Distance_constraint_list.Block_ID .
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . 1 1
2 1 . . . 1 1
3 1 . . . 1 1
4 1 . . . 1 1
5 1 . . . 1 1
6 1 . . . 1 1
7 1 . . . 1 1
8 1 . . . 1 1
9 1 . . . 1 1
10 1 . . . 1 1
11 1 . . . 1 1
12 1 . . . 1 1
13 1 . . . 1 1
14 1 . . . 1 1
15 1 . . . 1 1
16 1 . . . 1 1
17 1 . . . 1 1
18 1 . . . 1 1
19 1 . . . 1 1
20 1 . . . 1 1
21 1 . . . 1 1
22 1 . . . 1 1
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
120 1 . . . 1 1
121 1 . . . 1 1
122 1 . . . 1 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 1 1 1 2 PHE H . 2 PHE HN 1 1
1 1 2 1 1 2 PHE HB2 . 2 PHE HB2 1 1
2 1 1 1 1 2 PHE H . 2 PHE HN 1 1
2 1 2 1 1 3 ABA H . 3 AIB HN 1 1
3 1 1 1 1 2 PHE H . 2 PHE HN 1 1
3 1 2 1 1 4 SER H . 4 SER HN 1 1
4 1 1 1 1 2 PHE H . 2 PHE HN 1 1
4 1 2 1 1 5 ABA H . 5 AIB HN 1 1
5 1 1 1 1 2 PHE HA . 2 PHE HA 1 1
5 1 2 1 1 2 PHE HB2 . 2 PHE HB2 1 1
6 1 1 1 1 2 PHE HA . 2 PHE HA 1 1
6 1 2 1 1 3 ABA H . 3 AIB HN 1 1
7 1 1 1 1 2 PHE HA . 2 PHE HA 1 1
7 1 2 1 1 4 SER H . 4 SER HN 1 1
8 1 1 1 1 2 PHE HA . 2 PHE HA 1 1
8 1 2 1 1 5 ABA H . 5 AIB HN 1 1
9 1 1 1 1 2 PHE HB2 . 2 PHE HB2 1 1
9 1 2 1 1 3 ABA H . 3 AIB HN 1 1
10 1 1 1 1 2 PHE HB2 . 2 PHE HB2 1 1
10 1 2 1 1 5 ABA H . 5 AIB HN 1 1
11 1 1 1 1 2 PHE QD . 2 PHE QD 1 1
11 1 2 1 1 3 ABA H . 3 AIB HN 1 1
12 1 1 1 1 2 PHE QD . 2 PHE QD 1 1
12 1 2 1 1 4 SER H . 4 SER HN 1 1
13 1 1 1 1 2 PHE QD . 2 PHE QD 1 1
13 1 2 1 1 5 ABA H . 5 AIB HN 1 1
14 1 1 1 1 3 ABA H . 3 AIB HN 1 1
14 1 2 1 1 4 SER H . 4 SER HN 1 1
15 1 1 1 1 3 ABA H . 3 AIB HN 1 1
15 1 2 1 1 4 SER HA . 4 SER HA 1 1
16 1 1 1 1 3 ABA H . 3 AIB HN 1 1
16 1 2 1 1 4 SER QB . 4 SER QB 1 1
17 1 1 1 1 3 ABA H . 3 AIB HN 1 1
17 1 2 1 1 5 ABA H . 5 AIB HN 1 1
18 1 1 1 1 4 SER H . 4 SER HN 1 1
18 1 2 1 1 4 SER HA . 4 SER HA 1 1
19 1 1 1 1 4 SER H . 4 SER HN 1 1
19 1 2 1 1 4 SER QB . 4 SER QB 1 1
20 1 1 1 1 4 SER H . 4 SER HN 1 1
20 1 2 1 1 5 ABA H . 5 AIB HN 1 1
21 1 1 1 1 4 SER H . 4 SER HN 1 1
21 1 2 1 1 7 LEU H . 7 LEU HN 1 1
22 1 1 1 1 4 SER H . 4 SER HN 1 1
22 1 2 1 1 7 LEU HB3 . 7 LEU HB2 1 1
23 1 1 1 1 4 SER HA . 4 SER HA 1 1
23 1 2 1 1 5 ABA H . 5 AIB HN 1 1
24 1 1 1 1 4 SER HA . 4 SER HA 1 1
24 1 2 1 1 7 LEU H . 7 LEU HN 1 1
25 1 1 1 1 4 SER HA . 4 SER HA 1 1
25 1 2 1 1 7 LEU HB3 . 7 LEU HB2 1 1
26 1 1 1 1 4 SER HA . 4 SER HA 1 1
26 1 2 1 1 7 LEU MD1 . 7 LEU QD1 1 1
27 1 1 1 1 4 SER HA . 4 SER HA 1 1
27 1 2 1 1 7 LEU MD2 . 7 LEU QD2 1 1
28 1 1 1 1 4 SER QB . 4 SER QB 1 1
28 1 2 1 1 5 ABA H . 5 AIB HN 1 1
29 1 1 1 1 4 SER QB . 4 SER QB 1 1
29 1 2 1 1 7 LEU MD2 . 7 LEU QD2 1 1
30 1 1 1 1 4 SER QB . 4 SER QB 1 1
30 1 2 1 1 8 GLN HE21 . 8 GLN HE21 1 1
31 1 1 1 1 4 SER QB . 4 SER QB 1 1
31 1 2 1 1 8 GLN HE22 . 8 GLN HE22 1 1
32 1 1 1 1 4 SER QB . 4 SER QB 1 1
32 1 2 1 1 8 GLN QG . 8 GLN QG 1 1
33 1 1 1 1 7 LEU H . 7 LEU HN 1 1
33 1 2 1 1 7 LEU HA . 7 LEU HA 1 1
34 1 1 1 1 7 LEU H . 7 LEU HN 1 1
34 1 2 1 1 7 LEU HB3 . 7 LEU HB2 1 1
35 1 1 1 1 7 LEU H . 7 LEU HN 1 1
35 1 2 1 1 8 GLN H . 8 GLN HN 1 1
36 1 1 1 1 7 LEU H . 7 LEU HN 1 1
36 1 2 1 1 8 GLN HB2 . 8 GLN HB2 1 1
37 1 1 1 1 7 LEU H . 7 LEU HN 1 1
37 1 2 1 1 8 GLN HG3 . 8 GLN HG2 1 1
38 1 1 1 1 7 LEU H . 7 LEU HN 1 1
38 1 2 1 1 9 GLY H . 9 GLY HN 1 1
39 1 1 1 1 7 LEU HA . 7 LEU HA 1 1
39 1 2 1 1 7 LEU MD1 . 7 LEU QD1 1 1
40 1 1 1 1 7 LEU HA . 7 LEU HA 1 1
40 1 2 1 1 7 LEU HG . 7 LEU HG 1 1
41 1 1 1 1 7 LEU HA . 7 LEU HA 1 1
41 1 2 1 1 9 GLY H . 9 GLY HN 1 1
42 1 1 1 1 7 LEU HA . 7 LEU HA 1 1
42 1 2 1 1 10 ABA H . 10 AIB HN 1 1
43 1 1 1 1 7 LEU HA . 7 LEU HA 1 1
43 1 2 1 1 11 ABA H . 11 AIB HN 1 1
44 1 1 1 1 7 LEU HB3 . 7 LEU HB2 1 1
44 1 2 1 1 8 GLN H . 8 GLN HN 1 1
45 1 1 1 1 7 LEU HB3 . 7 LEU HB2 1 1
45 1 2 1 1 8 GLN HA . 8 GLN HA 1 1
46 1 1 1 1 7 LEU HB3 . 7 LEU HB2 1 1
46 1 2 1 1 8 GLN QG . 8 GLN QG 1 1
47 1 1 1 1 7 LEU HB3 . 7 LEU HB2 1 1
47 1 2 1 1 9 GLY H . 9 GLY HN 1 1
48 1 1 1 1 7 LEU MD1 . 7 LEU QD1 1 1
48 1 2 1 1 8 GLN H . 8 GLN HN 1 1
49 1 1 1 1 7 LEU MD1 . 7 LEU QD1 1 1
49 1 2 1 1 10 ABA H . 10 AIB HN 1 1
50 1 1 1 1 7 LEU MD1 . 7 LEU QD1 1 1
50 1 2 1 1 11 ABA H . 11 AIB HN 1 1
51 1 1 1 1 7 LEU MD2 . 7 LEU QD2 1 1
51 1 2 1 1 8 GLN H . 8 GLN HN 1 1
52 1 1 1 1 7 LEU HG . 7 LEU HG 1 1
52 1 2 1 1 8 GLN H . 8 GLN HN 1 1
53 1 1 1 1 7 LEU HG . 7 LEU HG 1 1
53 1 2 1 1 10 ABA H . 10 AIB HN 1 1
54 1 1 1 1 8 GLN H . 8 GLN HN 1 1
54 1 2 1 1 8 GLN HB2 . 8 GLN HB2 1 1
55 1 1 1 1 8 GLN H . 8 GLN HN 1 1
55 1 2 1 1 8 GLN QG . 8 GLN QG 1 1
56 1 1 1 1 8 GLN H . 8 GLN HN 1 1
56 1 2 1 1 8 GLN HG3 . 8 GLN HG2 1 1
57 1 1 1 1 8 GLN H . 8 GLN HN 1 1
57 1 2 1 1 9 GLY H . 9 GLY HN 1 1
58 1 1 1 1 8 GLN H . 8 GLN HN 1 1
58 1 2 1 1 10 ABA H . 10 AIB HN 1 1
59 1 1 1 1 8 GLN HA . 8 GLN HA 1 1
59 1 2 1 1 9 GLY H . 9 GLY HN 1 1
60 1 1 1 1 8 GLN HA . 8 GLN HA 1 1
60 1 2 1 1 9 GLY HA3 . 9 GLY HA2 1 1
61 1 1 1 1 8 GLN HA . 8 GLN HA 1 1
61 1 2 1 1 10 ABA H . 10 AIB HN 1 1
62 1 1 1 1 8 GLN HA . 8 GLN HA 1 1
62 1 2 1 1 11 ABA H . 11 AIB HN 1 1
63 1 1 1 1 8 GLN HB2 . 8 GLN HB2 1 1
63 1 2 1 1 9 GLY H . 9 GLY HN 1 1
64 1 1 1 1 8 GLN QG . 8 GLN QG 1 1
64 1 2 1 1 9 GLY H . 9 GLY HN 1 1
65 1 1 1 1 8 GLN HG3 . 8 GLN HG2 1 1
65 1 2 1 1 9 GLY H . 9 GLY HN 1 1
66 1 1 1 1 9 GLY H . 9 GLY HN 1 1
66 1 2 1 1 9 GLY HA2 . 9 GLY HA1 1 1
67 1 1 1 1 9 GLY H . 9 GLY HN 1 1
67 1 2 1 1 9 GLY HA3 . 9 GLY HA2 1 1
68 1 1 1 1 9 GLY H . 9 GLY HN 1 1
68 1 2 1 1 10 ABA H . 10 AIB HN 1 1
69 1 1 1 1 9 GLY HA2 . 9 GLY HA1 1 1
69 1 2 1 1 10 ABA H . 10 AIB HN 1 1
70 1 1 1 1 9 GLY HA2 . 9 GLY HA1 1 1
70 1 2 1 1 12 ALA H . 12 ALA HN 1 1
71 1 1 1 1 9 GLY HA3 . 9 GLY HA2 1 1
71 1 2 1 1 10 ABA H . 10 AIB HN 1 1
72 1 1 1 1 9 GLY HA3 . 9 GLY HA2 1 1
72 1 2 1 1 11 ABA H . 11 AIB HN 1 1
73 1 1 1 1 9 GLY HA3 . 9 GLY HA2 1 1
73 1 2 1 1 12 ALA H . 12 ALA HN 1 1
74 1 1 1 1 9 GLY HA3 . 9 GLY HA2 1 1
74 1 2 1 1 12 ALA MB . 12 ALA QB 1 1
75 1 1 1 1 9 GLY HA3 . 9 GLY HA2 1 1
75 1 2 1 1 13 ALA H . 13 ALA HN 1 1
76 1 1 1 1 10 ABA H . 10 AIB HN 1 1
76 1 2 1 1 11 ABA H . 11 AIB HN 1 1
77 1 1 1 1 10 ABA H . 10 AIB HN 1 1
77 1 2 1 1 12 ALA H . 12 ALA HN 1 1
78 1 1 1 1 11 ABA H . 11 AIB HN 1 1
78 1 2 1 1 12 ALA H . 12 ALA HN 1 1
79 1 1 1 1 12 ALA H . 12 ALA HN 1 1
79 1 2 1 1 12 ALA HA . 12 ALA HA 1 1
80 1 1 1 1 12 ALA H . 12 ALA HN 1 1
80 1 2 1 1 12 ALA MB . 12 ALA QB 1 1
81 1 1 1 1 12 ALA H . 12 ALA HN 1 1
81 1 2 1 1 13 ALA H . 13 ALA HN 1 1
82 1 1 1 1 12 ALA H . 12 ALA HN 1 1
82 1 2 1 1 13 ALA HA . 13 ALA HA 1 1
83 1 1 1 1 12 ALA H . 12 ALA HN 1 1
83 1 2 1 1 14 ABA H . 14 AIB HN 1 1
84 1 1 1 1 12 ALA H . 12 ALA HN 1 1
84 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
85 1 1 1 1 12 ALA HA . 12 ALA HA 1 1
85 1 2 1 1 13 ALA H . 13 ALA HN 1 1
86 1 1 1 1 12 ALA HA . 12 ALA HA 1 1
86 1 2 1 1 13 ALA HA . 13 ALA HA 1 1
87 1 1 1 1 12 ALA HA . 12 ALA HA 1 1
87 1 2 1 1 14 ABA H . 14 AIB HN 1 1
88 1 1 1 1 12 ALA HA . 12 ALA HA 1 1
88 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
89 1 1 1 1 13 ALA H . 13 ALA HN 1 1
89 1 2 1 1 13 ALA MB . 13 ALA QB 1 1
90 1 1 1 1 13 ALA H . 13 ALA HN 1 1
90 1 2 1 1 14 ABA H . 14 AIB HN 1 1
91 1 1 1 1 13 ALA H . 13 ALA HN 1 1
91 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
92 1 1 1 1 13 ALA HA . 13 ALA HA 1 1
92 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
93 1 1 1 1 13 ALA HA . 13 ALA HA 1 1
93 1 2 1 1 15 PRO HG3 . 15 PRO HG2 1 1
94 1 1 1 1 13 ALA HA . 13 ALA HA 1 1
94 1 2 1 1 16 ABA H . 16 AIB HN 1 1
95 1 1 1 1 13 ALA HA . 13 ALA HA 1 1
95 1 2 1 1 17 ABA H . 17 AIB HN 1 1
96 1 1 1 1 13 ALA MB . 13 ALA QB 1 1
96 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
97 1 1 1 1 14 ABA H . 14 AIB HN 1 1
97 1 2 1 1 15 PRO HD3 . 15 PRO HD2 1 1
98 1 1 1 1 14 ABA H . 14 AIB HN 1 1
98 1 2 1 1 15 PRO HG3 . 15 PRO HG2 1 1
99 1 1 1 1 14 ABA H . 14 AIB HN 1 1
99 1 2 1 1 16 ABA H . 16 AIB HN 1 1
100 1 1 1 1 14 ABA H . 14 AIB HN 1 1
100 1 2 1 1 17 ABA H . 17 AIB HN 1 1
101 1 1 1 1 15 PRO HA . 15 PRO HA 1 1
101 1 2 1 1 17 ABA H . 17 AIB HN 1 1
102 1 1 1 1 15 PRO HA . 15 PRO HA 1 1
102 1 2 1 1 18 ABA H . 18 AIB HN 1 1
103 1 1 1 1 15 PRO HB2 . 15 PRO HB2 1 1
103 1 2 1 1 16 ABA H . 16 AIB HN 1 1
104 1 1 1 1 15 PRO HB2 . 15 PRO HB2 1 1
104 1 2 1 1 17 ABA H . 17 AIB HN 1 1
105 1 1 1 1 15 PRO HB2 . 15 PRO HB2 1 1
105 1 2 1 1 18 ABA H . 18 AIB HN 1 1
106 1 1 1 1 15 PRO HD3 . 15 PRO HD2 1 1
106 1 2 1 1 16 ABA H . 16 AIB HN 1 1
107 1 1 1 1 15 PRO HD3 . 15 PRO HD2 1 1
107 1 2 1 1 17 ABA H . 17 AIB HN 1 1
108 1 1 1 1 15 PRO HG3 . 15 PRO HG2 1 1
108 1 2 1 1 16 ABA H . 16 AIB HN 1 1
109 1 1 1 1 15 PRO HG3 . 15 PRO HG2 1 1
109 1 2 1 1 17 ABA H . 17 AIB HN 1 1
110 1 1 1 1 17 ABA H . 17 AIB HN 1 1
110 1 2 1 1 18 ABA H . 18 AIB HN 1 1
111 1 1 1 1 17 ABA H . 17 AIB HN 1 1
111 1 2 1 1 19 GLN QG . 19 GLN QG 1 1
112 1 1 1 1 18 ABA H . 18 AIB HN 1 1
112 1 2 1 1 19 GLN H . 19 GLN HN 1 1
113 1 1 1 1 18 ABA H . 18 AIB HN 1 1
113 1 2 1 1 19 GLN HA . 19 GLN HA 1 1
114 1 1 1 1 18 ABA H . 18 AIB HN 1 1
114 1 2 1 1 19 GLN QB . 19 GLN QB 1 1
115 1 1 1 1 18 ABA H . 18 AIB HN 1 1
115 1 2 1 1 19 GLN HB3 . 19 GLN HB2 1 1
116 1 1 1 1 18 ABA H . 18 AIB HN 1 1
116 1 2 1 1 19 GLN QG . 19 GLN QG 1 1
117 1 1 1 1 19 GLN H . 19 GLN HN 1 1
117 1 2 1 1 19 GLN QB . 19 GLN QB 1 1
118 1 1 1 1 19 GLN H . 19 GLN HN 1 1
118 1 2 1 1 19 GLN HB3 . 19 GLN HB2 1 1
119 1 1 1 1 19 GLN HB3 . 19 GLN HB2 1 1
119 1 2 1 1 20 TPL HD1 . 20 TRO HD1 1 1
120 1 1 1 1 19 GLN QG . 19 GLN QG 1 1
120 1 2 1 1 20 TPL HD1 . 20 TRO HD1 1 1
121 1 1 1 1 20 TPL HA . 20 TRO HA 1 1
121 1 2 1 1 20 TPL HD1 . 20 TRO HD1 1 1
122 1 1 1 1 20 TPL HA . 20 TRO HA 1 1
122 1 2 1 1 20 TPL HE3 . 20 TRO HE3 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 1
2 1 . . . . . . . 2.7 1 1
3 1 . . . . . . . 5.0 1 1
4 1 . . . . . . . 6.4 1 1
5 1 . . . . . . . 2.6 1 1
6 1 . . . . . . . 3.5 1 1
7 1 . . . . . . . 4.5 1 1
8 1 . . . . . . . 3.7 1 1
9 1 . . . . . . . 3.7 1 1
10 1 . . . . . . . 6.4 1 1
11 1 . . . . . . . 7.4 1 1
12 1 . . . . . . . 7.4 1 1
13 1 . . . . . . . 8.4 1 1
14 1 . . . . . . . 3.0 1 1
15 1 . . . . . . . 6.4 1 1
16 1 . . . . . . . 7.4 1 1
17 1 . . . . . . . 4.8 1 1
18 1 . . . . . . . 2.8 1 1
19 1 . . . . . . . 3.5 1 1
20 1 . . . . . . . 2.8 1 1
21 1 . . . . . . . 5.0 1 1
22 1 . . . . . . . 5.9 1 1
23 1 . . . . . . . 3.3 1 1
24 1 . . . . . . . 4.0 1 1
25 1 . . . . . . . 3.3 1 1
26 1 . . . . . . . 7.4 1 1
27 1 . . . . . . . 6.0 1 1
28 1 . . . . . . . 4.2 1 1
29 1 . . . . . . . 8.4 1 1
30 1 . . . . . . . 7.4 1 1
31 1 . . . . . . . 7.4 1 1
32 1 . . . . . . . 8.28 1 1
33 1 . . . . . . . 2.9 1 1
34 1 . . . . . . . 3.2 1 1
35 1 . . . . . . . 2.8 1 1
36 1 . . . . . . . 5.9 1 1
37 1 . . . . . . . 6.4 1 1
38 1 . . . . . . . 4.2 1 1
39 1 . . . . . . . 4.3 1 1
40 1 . . . . . . . 4.1 1 1
41 1 . . . . . . . 4.3 1 1
42 1 . . . . . . . 3.6 1 1
43 1 . . . . . . . 4.4 1 1
44 1 . . . . . . . 3.3 1 1
45 1 . . . . . . . 5.2 1 1
46 1 . . . . . . . 7.28 1 1
47 1 . . . . . . . 6.4 1 1
48 1 . . . . . . . 7.4 1 1
49 1 . . . . . . . 7.4 1 1
50 1 . . . . . . . 7.4 1 1
51 1 . . . . . . . 7.4 1 1
52 1 . . . . . . . 5.0 1 1
53 1 . . . . . . . 6.4 1 1
54 1 . . . . . . . 2.7 1 1
55 1 . . . . . . . 4.42 1 1
56 1 . . . . . . . 4.7 1 1
57 1 . . . . . . . 2.6 1 1
58 1 . . . . . . . 5.1 1 1
59 1 . . . . . . . 3.6 1 1
60 1 . . . . . . . 6.2 1 1
61 1 . . . . . . . 5.0 1 1
62 1 . . . . . . . 4.2 1 1
63 1 . . . . . . . 3.4 1 1
64 1 . . . . . . . 5.68 1 1
65 1 . . . . . . . 6.4 1 1
66 1 . . . . . . . 2.9 1 1
67 1 . . . . . . . 2.5 1 1
68 1 . . . . . . . 2.8 1 1
69 1 . . . . . . . 3.5 1 1
70 1 . . . . . . . 3.7 1 1
71 1 . . . . . . . 3.0 1 1
72 1 . . . . . . . 4.9 1 1
73 1 . . . . . . . 5.5 1 1
74 1 . . . . . . . 6.0 1 1
75 1 . . . . . . . 5.0 1 1
76 1 . . . . . . . 3.0 1 1
77 1 . . . . . . . 4.8 1 1
78 1 . . . . . . . 3.2 1 1
79 1 . . . . . . . 2.9 1 1
80 1 . . . . . . . 3.0 1 1
81 1 . . . . . . . 2.8 1 1
82 1 . . . . . . . 5.9 1 1
83 1 . . . . . . . 5.0 1 1
84 1 . . . . . . . 6.4 1 1
85 1 . . . . . . . 3.5 1 1
86 1 . . . . . . . 5.9 1 1
87 1 . . . . . . . 4.4 1 1
88 1 . . . . . . . 6.4 1 1
89 1 . . . . . . . 3.0 1 1
90 1 . . . . . . . 2.8 1 1
91 1 . . . . . . . 5.0 1 1
92 1 . . . . . . . 6.4 1 1
93 1 . . . . . . . 6.4 1 1
94 1 . . . . . . . 5.0 1 1
95 1 . . . . . . . 6.4 1 1
96 1 . . . . . . . 7.4 1 1
97 1 . . . . . . . 4.4 1 1
98 1 . . . . . . . 6.4 1 1
99 1 . . . . . . . 5.0 1 1
100 1 . . . . . . . 5.1 1 1
101 1 . . . . . . . 4.1 1 1
102 1 . . . . . . . 6.2 1 1
103 1 . . . . . . . 3.4 1 1
104 1 . . . . . . . 5.7 1 1
105 1 . . . . . . . 6.4 1 1
106 1 . . . . . . . 4.4 1 1
107 1 . . . . . . . 5.0 1 1
108 1 . . . . . . . 5.0 1 1
109 1 . . . . . . . 6.4 1 1
110 1 . . . . . . . 3.0 1 1
111 1 . . . . . . . 6.0 1 1
112 1 . . . . . . . 3.2 1 1
113 1 . . . . . . . 6.3 1 1
114 1 . . . . . . . 6.14 1 1
115 1 . . . . . . . 6.4 1 1
116 1 . . . . . . . 7.4 1 1
117 1 . . . . . . . 3.21 1 1
118 1 . . . . . . . 3.7 1 1
119 1 . . . . . . . 6.4 1 1
120 1 . . . . . . . 7.4 1 1
121 1 . . . . . . . 5.0 1 1
122 1 . . . . . . . 5.0 1 1
stop_
save_
save_DYANA/DIANA_dihedral_3
_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 PHI 1 1 1 ACE C 1 1 2 PHE N 1 1 2 PHE CA 1 1 2 PHE C -205.0 -44.999996 . . . . . . . . . . . . . . . . 1 1
2 PHI 1 1 1 ACE C 1 1 2 PHE N 1 1 2 PHE CA 1 1 2 PHE C -75.0 195.0 . . . . . . . . . . . . . . . . 1 1
3 PSI 1 1 2 PHE N 1 1 2 PHE CA 1 1 2 PHE C 1 1 3 ABA N -335.0 -5.0 . . . . . . . . . . . . . . . . 1 1
4 PSI 1 1 2 PHE N 1 1 2 PHE CA 1 1 2 PHE C 1 1 3 ABA N -75.0 85.0 . . . . . . . . . . . . . . . . 1 1
5 PHI 1 1 3 ABA C 1 1 4 SER N 1 1 4 SER CA 1 1 4 SER C -85.0 -65.0 . . . . . . . . . . . . . . . . 1 1
6 PSI 1 1 4 SER N 1 1 4 SER CA 1 1 4 SER C 1 1 5 ABA N -15.0 5.0 . . . . . . . . . . . . . . . . 1 1
7 CHI1 1 1 7 LEU N 1 1 7 LEU CA 1 1 7 LEU CB 1 1 7 LEU CG -135.0 -105.0 . . . . . . . . . . . . . . . . 1 1
8 CHI2 1 1 7 LEU CA 1 1 7 LEU CB 1 1 7 LEU CG 1 1 7 LEU CD1 -335.0 -25.0 . . . . . . . . . . . . . . . . 1 1
9 CHI2 1 1 7 LEU CA 1 1 7 LEU CB 1 1 7 LEU CG 1 1 7 LEU CD1 -65.0 85.0 . . . . . . . . . . . . . . . . 1 1
10 PSI 1 1 7 LEU N 1 1 7 LEU CA 1 1 7 LEU C 1 1 8 GLN N -55.0 -35.0 . . . . . . . . . . . . . . . . 1 1
11 PHI 1 1 7 LEU C 1 1 8 GLN N 1 1 8 GLN CA 1 1 8 GLN C -75.0 -55.0 . . . . . . . . . . . . . . . . 1 1
12 CHI1 1 1 8 GLN N 1 1 8 GLN CA 1 1 8 GLN CB 1 1 8 GLN CG -105.0 -95.0 . . . . . . . . . . . . . . . . 1 1
13 CHI2 1 1 8 GLN CA 1 1 8 GLN CB 1 1 8 GLN CG 1 1 8 GLN CD -165.0 -55.0 . . . . . . . . . . . . . . . . 1 1
14 PSI 1 1 8 GLN N 1 1 8 GLN CA 1 1 8 GLN C 1 1 9 GLY N -35.0 -25.0 . . . . . . . . . . . . . . . . 1 1
15 PHI 1 1 8 GLN C 1 1 9 GLY N 1 1 9 GLY CA 1 1 9 GLY C -95.0 -75.0 . . . . . . . . . . . . . . . . 1 1
16 PSI 1 1 9 GLY N 1 1 9 GLY CA 1 1 9 GLY C 1 1 10 ABA N -55.0 -25.0 . . . . . . . . . . . . . . . . 1 1
17 PHI 1 1 11 ABA C 1 1 12 ALA N 1 1 12 ALA CA 1 1 12 ALA C -85.0 -75.0 . . . . . . . . . . . . . . . . 1 1
18 PSI 1 1 12 ALA N 1 1 12 ALA CA 1 1 12 ALA C 1 1 13 ALA N -15.0 5.0 . . . . . . . . . . . . . . . . 1 1
19 PHI 1 1 12 ALA C 1 1 13 ALA N 1 1 13 ALA CA 1 1 13 ALA C -115.00001 -95.0 . . . . . . . . . . . . . . . . 1 1
20 PSI 1 1 13 ALA N 1 1 13 ALA CA 1 1 13 ALA C 1 1 14 ABA N -35.0 5.0 . . . . . . . . . . . . . . . . 1 1
21 PSI 1 1 15 PRO N 1 1 15 PRO CA 1 1 15 PRO C 1 1 16 ABA N -85.0 -25.0 . . . . . . . . . . . . . . . . 1 1
22 PHI 1 1 18 ABA C 1 1 19 GLN N 1 1 19 GLN CA 1 1 19 GLN C -285.0 -44.999996 . . . . . . . . . . . . . . . . 1 1
23 PHI 1 1 18 ABA C 1 1 19 GLN N 1 1 19 GLN CA 1 1 19 GLN C -205.0 95.0 . . . . . . . . . . . . . . . . 1 1
24 PHI 1 1 18 ABA C 1 1 19 GLN N 1 1 19 GLN CA 1 1 19 GLN C -75.0 205.0 . . . . . . . . . . . . . . . . 1 1
25 PSI 1 1 19 GLN N 1 1 19 GLN CA 1 1 19 GLN C 1 1 20 TPL N -75.0 75.0 . . . . . . . . . . . . . . . . 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 ACE C C -13.218 -2.653 0.197 1.00 . A A . 1 ACE C 1 1
1 2 1 1 1 ACE CH3 C -14.634 -2.277 0.471 1.00 . A A . 1 ACE CH3 1 1
1 3 1 1 1 ACE H1 H -15.093 -3.029 1.111 1.00 . A A . 1 ACE H1 1 1
1 4 1 1 1 ACE H2 H -14.662 -1.308 0.970 1.00 . A A . 1 ACE H2 1 1
1 5 1 1 1 ACE H3 H -15.182 -2.216 -0.470 1.00 . A A . 1 ACE H3 1 1
1 6 1 1 1 ACE O O -12.296 -1.935 0.580 1.00 . A A . 1 ACE O 1 1
1 7 1 1 2 PHE C C -10.944 -3.230 -1.592 1.00 . A A . 2 PHE C 1 1
1 8 1 1 2 PHE CA C -11.733 -4.278 -0.805 1.00 . A A . 2 PHE CA 1 1
1 9 1 1 2 PHE CB C -11.924 -5.519 -1.679 1.00 . A A . 2 PHE CB 1 1
1 10 1 1 2 PHE CD1 C -10.206 -7.204 -0.987 1.00 . A A . 2 PHE CD1 1 1
1 11 1 1 2 PHE CD2 C -9.931 -6.131 -3.066 1.00 . A A . 2 PHE CD2 1 1
1 12 1 1 2 PHE CE1 C -9.014 -7.942 -1.210 1.00 . A A . 2 PHE CE1 1 1
1 13 1 1 2 PHE CE2 C -8.739 -6.870 -3.289 1.00 . A A . 2 PHE CE2 1 1
1 14 1 1 2 PHE CG C -10.640 -6.314 -1.920 1.00 . A A . 2 PHE CG 1 1
1 15 1 1 2 PHE CZ C -8.305 -7.760 -2.357 1.00 . A A . 2 PHE CZ 1 1
1 16 1 1 2 PHE H H -13.814 -4.366 -0.776 1.00 . A A . 2 PHE H 1 1
1 17 1 1 2 PHE HA H -11.219 -4.489 0.133 1.00 . A A . 2 PHE HA 1 1
1 18 1 1 2 PHE HB2 H -12.661 -6.171 -1.211 1.00 . A A . 2 PHE HB2 1 1
1 19 1 1 2 PHE HB3 H -12.335 -5.213 -2.642 1.00 . A A . 2 PHE HB3 1 1
1 20 1 1 2 PHE HD1 H -10.774 -7.351 -0.068 1.00 . A A . 2 PHE HD1 1 1
1 21 1 1 2 PHE HD2 H -10.278 -5.418 -3.814 1.00 . A A . 2 PHE HD2 1 1
1 22 1 1 2 PHE HE1 H -8.667 -8.656 -0.463 1.00 . A A . 2 PHE HE1 1 1
1 23 1 1 2 PHE HE2 H -8.171 -6.723 -4.208 1.00 . A A . 2 PHE HE2 1 1
1 24 1 1 2 PHE HZ H -7.390 -8.326 -2.528 1.00 . A A . 2 PHE HZ 1 1
1 25 1 1 2 PHE N N -13.059 -3.787 -0.469 1.00 . A A . 2 PHE N 1 1
1 26 1 1 2 PHE O O -9.740 -3.078 -1.396 1.00 . A A . 2 PHE O 1 1
1 27 1 1 3 ABA C C -10.429 -0.362 -2.305 1.00 . A A . 3 AIB C 1 1
1 28 1 1 3 ABA CA C -11.025 -1.412 -3.245 1.00 . A A . 3 AIB CA 1 1
1 29 1 1 3 ABA H H -12.617 -2.682 -2.598 1.00 . A A . 3 AIB H 1 1
1 30 1 1 3 ABA N N -11.637 -2.505 -2.489 1.00 . A A . 3 AIB N 1 1
1 31 1 1 3 ABA O O -9.281 0.048 -2.474 1.00 . A A . 3 AIB O 1 1
1 32 1 1 4 SER C C -9.967 0.331 0.744 1.00 . A A . 4 SER C 1 1
1 33 1 1 4 SER CA C -10.790 1.014 -0.349 1.00 . A A . 4 SER CA 1 1
1 34 1 1 4 SER CB C -11.982 1.751 0.266 1.00 . A A . 4 SER CB 1 1
1 35 1 1 4 SER H H -12.162 -0.306 -1.196 1.00 . A A . 4 SER H 1 1
1 36 1 1 4 SER HA H -10.175 1.721 -0.906 1.00 . A A . 4 SER HA 1 1
1 37 1 1 4 SER HB2 H -12.617 1.037 0.791 1.00 . A A . 4 SER HB2 1 1
1 38 1 1 4 SER HB3 H -11.623 2.464 1.007 1.00 . A A . 4 SER HB3 1 1
1 39 1 1 4 SER HG H -12.478 3.396 -0.759 1.00 . A A . 4 SER HG 1 1
1 40 1 1 4 SER N N -11.230 0.033 -1.326 1.00 . A A . 4 SER N 1 1
1 41 1 1 4 SER O O -9.326 1.000 1.553 1.00 . A A . 4 SER O 1 1
1 42 1 1 4 SER OG O -12.752 2.436 -0.718 1.00 . A A . 4 SER OG 1 1
1 43 1 1 5 ABA C C -7.716 -1.840 1.249 1.00 . A A . 5 AIB C 1 1
1 44 1 1 5 ABA CA C -9.178 -1.793 1.697 1.00 . A A . 5 AIB CA 1 1
1 45 1 1 5 ABA H H -10.533 -1.496 0.073 1.00 . A A . 5 AIB H 1 1
1 46 1 1 5 ABA N N -9.989 -1.014 0.762 1.00 . A A . 5 AIB N 1 1
1 47 1 1 5 ABA O O -6.809 -1.637 2.055 1.00 . A A . 5 AIB O 1 1
1 48 1 1 6 . C C -5.606 -0.735 -0.657 1.00 . A A . 6 DIV C 1 1
1 49 1 1 6 . CA C -6.176 -2.152 -0.696 1.00 . A A . 6 DIV CA 1 1
1 50 1 1 6 . CB1 C -5.190 -3.044 0.124 1.00 . A A . 6 DIV CB1 1 1
1 51 1 1 6 . CB2 C -6.303 -2.543 -2.202 1.00 . A A . 6 DIV CB2 1 1
1 52 1 1 6 . CG1 C -5.561 -4.547 0.208 1.00 . A A . 6 DIV CG1 1 1
1 53 1 1 6 . H H -8.298 -2.254 -0.661 1.00 . A A . 6 DIV H 1 1
1 54 1 1 6 . HB11 H -5.135 -2.691 1.154 1.00 . A A . 6 DIV HB11 1 1
1 55 1 1 6 . HB12 H -4.209 -2.978 -0.346 1.00 . A A . 6 DIV HB12 1 1
1 56 1 1 6 . HB21 H -6.282 -3.621 -2.359 1.00 . A A . 6 DIV HB21 1 1
1 57 1 1 6 . HB22 H -5.510 -2.137 -2.829 1.00 . A A . 6 DIV HB22 1 1
1 58 1 1 6 . HB23 H -7.255 -2.167 -2.578 1.00 . A A . 6 DIV HB23 1 1
1 59 1 1 6 . HG11 H -4.781 -5.166 -0.237 1.00 . A A . 6 DIV HG11 1 1
1 60 1 1 6 . HG12 H -5.658 -4.836 1.255 1.00 . A A . 6 DIV HG12 1 1
1 61 1 1 6 . HG13 H -6.512 -4.748 -0.284 1.00 . A A . 6 DIV HG13 1 1
1 62 1 1 6 . N N -7.509 -2.098 -0.064 1.00 . A A . 6 DIV N 1 1
1 63 1 1 6 . O O -4.438 -0.618 -0.319 1.00 . A A . 6 DIV O 1 1
1 64 1 1 7 LEU C C -5.144 1.885 0.330 1.00 . A A . 7 LEU C 1 1
1 65 1 1 7 LEU CA C -5.919 1.643 -0.967 1.00 . A A . 7 LEU CA 1 1
1 66 1 1 7 LEU CB C -7.071 2.625 -1.188 1.00 . A A . 7 LEU CB 1 1
1 67 1 1 7 LEU CD1 C -6.445 2.802 -3.624 1.00 . A A . 7 LEU CD1 1 1
1 68 1 1 7 LEU CD2 C -8.242 4.308 -2.656 1.00 . A A . 7 LEU CD2 1 1
1 69 1 1 7 LEU CG C -6.933 3.562 -2.389 1.00 . A A . 7 LEU CG 1 1
1 70 1 1 7 LEU H H -7.361 0.170 -1.263 1.00 . A A . 7 LEU H 1 1
1 71 1 1 7 LEU HA H -5.232 1.758 -1.806 1.00 . A A . 7 LEU HA 1 1
1 72 1 1 7 LEU HB2 H -7.992 2.054 -1.301 1.00 . A A . 7 LEU HB2 1 1
1 73 1 1 7 LEU HB3 H -7.181 3.233 -0.289 1.00 . A A . 7 LEU HB3 1 1
1 74 1 1 7 LEU HD11 H -7.119 2.993 -4.459 1.00 . A A . 7 LEU HD11 1 1
1 75 1 1 7 LEU HD12 H -5.441 3.137 -3.884 1.00 . A A . 7 LEU HD12 1 1
1 76 1 1 7 LEU HD13 H -6.427 1.734 -3.409 1.00 . A A . 7 LEU HD13 1 1
1 77 1 1 7 LEU HD21 H -8.835 4.340 -1.742 1.00 . A A . 7 LEU HD21 1 1
1 78 1 1 7 LEU HD22 H -8.021 5.325 -2.982 1.00 . A A . 7 LEU HD22 1 1
1 79 1 1 7 LEU HD23 H -8.803 3.791 -3.435 1.00 . A A . 7 LEU HD23 1 1
1 80 1 1 7 LEU HG H -6.178 4.312 -2.153 1.00 . A A . 7 LEU HG 1 1
1 81 1 1 7 LEU N N -6.406 0.275 -0.987 1.00 . A A . 7 LEU N 1 1
1 82 1 1 7 LEU O O -4.102 2.539 0.322 1.00 . A A . 7 LEU O 1 1
1 83 1 1 8 GLN C C -3.707 0.771 2.740 1.00 . A A . 8 GLN C 1 1
1 84 1 1 8 GLN CA C -5.055 1.494 2.715 1.00 . A A . 8 GLN CA 1 1
1 85 1 1 8 GLN CB C -5.972 0.982 3.827 1.00 . A A . 8 GLN CB 1 1
1 86 1 1 8 GLN CD C -7.097 1.858 5.908 1.00 . A A . 8 GLN CD 1 1
1 87 1 1 8 GLN CG C -6.790 2.125 4.433 1.00 . A A . 8 GLN CG 1 1
1 88 1 1 8 GLN H H -6.531 0.815 1.411 1.00 . A A . 8 GLN H 1 1
1 89 1 1 8 GLN HA H -4.903 2.566 2.842 1.00 . A A . 8 GLN HA 1 1
1 90 1 1 8 GLN HB2 H -6.643 0.221 3.429 1.00 . A A . 8 GLN HB2 1 1
1 91 1 1 8 GLN HB3 H -5.376 0.506 4.605 1.00 . A A . 8 GLN HB3 1 1
1 92 1 1 8 GLN HE21 H -8.888 2.766 5.651 1.00 . A A . 8 GLN HE21 1 1
1 93 1 1 8 GLN HE22 H -8.578 2.177 7.250 1.00 . A A . 8 GLN HE22 1 1
1 94 1 1 8 GLN HG2 H -6.241 3.061 4.335 1.00 . A A . 8 GLN HG2 1 1
1 95 1 1 8 GLN HG3 H -7.722 2.242 3.879 1.00 . A A . 8 GLN HG3 1 1
1 96 1 1 8 GLN N N -5.683 1.345 1.413 1.00 . A A . 8 GLN N 1 1
1 97 1 1 8 GLN NE2 N -8.286 2.304 6.302 1.00 . A A . 8 GLN NE2 1 1
1 98 1 1 8 GLN O O -2.764 1.231 3.382 1.00 . A A . 8 GLN O 1 1
1 99 1 1 8 GLN OE1 O -6.305 1.286 6.639 1.00 . A A . 8 GLN OE1 1 1
1 100 1 1 9 GLY C C -1.453 -0.540 0.964 1.00 . A A . 9 GLY C 1 1
1 101 1 1 9 GLY CA C -2.441 -1.139 1.966 1.00 . A A . 9 GLY CA 1 1
1 102 1 1 9 GLY H H -4.430 -0.716 1.514 1.00 . A A . 9 GLY H 1 1
1 103 1 1 9 GLY HA2 H -1.980 -1.188 2.953 1.00 . A A . 9 GLY HA2 1 1
1 104 1 1 9 GLY HA3 H -2.683 -2.162 1.677 1.00 . A A . 9 GLY HA3 1 1
1 105 1 1 9 GLY N N -3.658 -0.348 2.033 1.00 . A A . 9 GLY N 1 1
1 106 1 1 9 GLY O O -0.253 -0.482 1.229 1.00 . A A . 9 GLY O 1 1
1 107 1 1 10 ABA C C -0.410 1.777 -0.597 1.00 . A A . 10 AIB C 1 1
1 108 1 1 10 ABA CA C -1.150 0.582 -1.202 1.00 . A A . 10 AIB CA 1 1
1 109 1 1 10 ABA H H -2.956 -0.171 -0.345 1.00 . A A . 10 AIB H 1 1
1 110 1 1 10 ABA N N -1.969 -0.093 -0.195 1.00 . A A . 10 AIB N 1 1
1 111 1 1 10 ABA O O 0.805 1.902 -0.749 1.00 . A A . 10 AIB O 1 1
1 112 1 1 11 ABA C C 0.399 3.290 1.915 1.00 . A A . 11 AIB C 1 1
1 113 1 1 11 ABA CA C -0.557 3.777 0.824 1.00 . A A . 11 AIB CA 1 1
1 114 1 1 11 ABA H H -2.137 2.487 0.190 1.00 . A A . 11 AIB H 1 1
1 115 1 1 11 ABA N N -1.152 2.650 0.106 1.00 . A A . 11 AIB N 1 1
1 116 1 1 11 ABA O O 1.370 3.970 2.244 1.00 . A A . 11 AIB O 1 1
1 117 1 1 12 ALA C C 2.083 0.752 2.817 1.00 . A A . 12 ALA C 1 1
1 118 1 1 12 ALA CA C 0.928 1.514 3.470 1.00 . A A . 12 ALA CA 1 1
1 119 1 1 12 ALA CB C 0.067 0.617 4.362 1.00 . A A . 12 ALA CB 1 1
1 120 1 1 12 ALA H H -0.693 1.562 2.162 1.00 . A A . 12 ALA H 1 1
1 121 1 1 12 ALA HA H 1.335 2.324 4.076 1.00 . A A . 12 ALA HA 1 1
1 122 1 1 12 ALA HB1 H 0.442 0.654 5.385 1.00 . A A . 12 ALA HB1 1 1
1 123 1 1 12 ALA HB2 H -0.965 0.966 4.340 1.00 . A A . 12 ALA HB2 1 1
1 124 1 1 12 ALA HB3 H 0.112 -0.409 3.996 1.00 . A A . 12 ALA HB3 1 1
1 125 1 1 12 ALA N N 0.099 2.109 2.436 1.00 . A A . 12 ALA N 1 1
1 126 1 1 12 ALA O O 3.037 0.368 3.490 1.00 . A A . 12 ALA O 1 1
1 127 1 1 13 ALA C C 3.839 0.856 -0.001 1.00 . A A . 13 ALA C 1 1
1 128 1 1 13 ALA CA C 2.978 -0.154 0.761 1.00 . A A . 13 ALA CA 1 1
1 129 1 1 13 ALA CB C 2.313 -1.171 -0.169 1.00 . A A . 13 ALA CB 1 1
1 130 1 1 13 ALA H H 1.177 0.871 0.972 1.00 . A A . 13 ALA H 1 1
1 131 1 1 13 ALA HA H 3.605 -0.688 1.475 1.00 . A A . 13 ALA HA 1 1
1 132 1 1 13 ALA HB1 H 2.086 -0.697 -1.124 1.00 . A A . 13 ALA HB1 1 1
1 133 1 1 13 ALA HB2 H 2.989 -2.011 -0.332 1.00 . A A . 13 ALA HB2 1 1
1 134 1 1 13 ALA HB3 H 1.391 -1.531 0.287 1.00 . A A . 13 ALA HB3 1 1
1 135 1 1 13 ALA N N 1.957 0.556 1.513 1.00 . A A . 13 ALA N 1 1
1 136 1 1 13 ALA O O 4.915 0.515 -0.490 1.00 . A A . 13 ALA O 1 1
1 137 1 1 14 ABA C C 5.573 3.174 -0.256 1.00 . A A . 14 AIB C 1 1
1 138 1 1 14 ABA CA C 4.115 3.190 -0.720 1.00 . A A . 14 AIB CA 1 1
1 139 1 1 14 ABA H H 2.470 2.315 0.326 1.00 . A A . 14 AIB H 1 1
1 140 1 1 14 ABA N N 3.354 2.107 -0.096 1.00 . A A . 14 AIB N 1 1
1 141 1 1 14 ABA O O 6.489 3.245 -1.075 1.00 . A A . 14 AIB O 1 1
1 142 1 1 15 PRO C C 7.734 1.655 1.435 1.00 . A A . 15 PRO C 1 1
1 143 1 1 15 PRO CA C 7.079 3.018 1.668 1.00 . A A . 15 PRO CA 1 1
1 144 1 1 15 PRO CB C 6.876 3.336 3.141 1.00 . A A . 15 PRO CB 1 1
1 145 1 1 15 PRO CD C 4.686 2.976 2.086 1.00 . A A . 15 PRO CD 1 1
1 146 1 1 15 PRO CG C 5.403 3.089 3.422 1.00 . A A . 15 PRO CG 1 1
1 147 1 1 15 PRO HA H 7.674 3.687 1.223 1.00 . A A . 15 PRO HA 1 1
1 148 1 1 15 PRO HB2 H 7.505 2.703 3.767 1.00 . A A . 15 PRO HB2 1 1
1 149 1 1 15 PRO HB3 H 7.148 4.369 3.358 1.00 . A A . 15 PRO HB3 1 1
1 150 1 1 15 PRO HD2 H 4.143 2.034 2.006 1.00 . A A . 15 PRO HD2 1 1
1 151 1 1 15 PRO HD3 H 3.957 3.776 1.959 1.00 . A A . 15 PRO HD3 1 1
1 152 1 1 15 PRO HG2 H 5.273 2.176 4.003 1.00 . A A . 15 PRO HG2 1 1
1 153 1 1 15 PRO HG3 H 4.985 3.904 4.012 1.00 . A A . 15 PRO HG3 1 1
1 154 1 1 15 PRO N N 5.748 3.062 1.087 1.00 . A A . 15 PRO N 1 1
1 155 1 1 15 PRO O O 8.809 1.572 0.844 1.00 . A A . 15 PRO O 1 1
1 156 1 1 16 ABA C C 8.233 -0.904 0.316 1.00 . A A . 16 AIB C 1 1
1 157 1 1 16 ABA CA C 7.542 -0.784 1.676 1.00 . A A . 16 AIB CA 1 1
1 158 1 1 16 ABA H H 6.201 0.723 2.379 1.00 . A A . 16 AIB H 1 1
1 159 1 1 16 ABA N N 7.073 0.583 1.907 1.00 . A A . 16 AIB N 1 1
1 160 1 1 16 ABA O O 9.292 -1.521 0.206 1.00 . A A . 16 AIB O 1 1
1 161 1 1 17 ABA C C 9.382 0.774 -2.093 1.00 . A A . 17 AIB C 1 1
1 162 1 1 17 ABA CA C 8.237 -0.240 -2.051 1.00 . A A . 17 AIB CA 1 1
1 163 1 1 17 ABA H H 6.770 0.192 -0.559 1.00 . A A . 17 AIB H 1 1
1 164 1 1 17 ABA N N 7.631 -0.293 -0.720 1.00 . A A . 17 AIB N 1 1
1 165 1 1 17 ABA O O 10.484 0.453 -2.535 1.00 . A A . 17 AIB O 1 1
1 166 1 1 18 ABA C C 11.416 2.469 -0.857 1.00 . A A . 18 AIB C 1 1
1 167 1 1 18 ABA CA C 10.146 3.032 -1.497 1.00 . A A . 18 AIB CA 1 1
1 168 1 1 18 ABA H H 8.195 2.194 -1.268 1.00 . A A . 18 AIB H 1 1
1 169 1 1 18 ABA N N 9.115 2.001 -1.613 1.00 . A A . 18 AIB N 1 1
1 170 1 1 18 ABA O O 12.501 3.026 -1.026 1.00 . A A . 18 AIB O 1 1
1 171 1 1 19 GLN C C 13.212 -0.040 -0.524 1.00 . A A . 19 GLN C 1 1
1 172 1 1 19 GLN CA C 12.364 0.710 0.505 1.00 . A A . 19 GLN CA 1 1
1 173 1 1 19 GLN CB C 11.882 -0.232 1.610 1.00 . A A . 19 GLN CB 1 1
1 174 1 1 19 GLN CD C 12.061 1.427 3.501 1.00 . A A . 19 GLN CD 1 1
1 175 1 1 19 GLN CG C 11.118 0.535 2.691 1.00 . A A . 19 GLN CG 1 1
1 176 1 1 19 GLN H H 10.358 0.919 -0.014 1.00 . A A . 19 GLN H 1 1
1 177 1 1 19 GLN HA H 12.949 1.514 0.952 1.00 . A A . 19 GLN HA 1 1
1 178 1 1 19 GLN HB2 H 11.240 -1.002 1.182 1.00 . A A . 19 GLN HB2 1 1
1 179 1 1 19 GLN HB3 H 12.736 -0.742 2.057 1.00 . A A . 19 GLN HB3 1 1
1 180 1 1 19 GLN HE21 H 11.297 3.033 2.535 1.00 . A A . 19 GLN HE21 1 1
1 181 1 1 19 GLN HE22 H 12.528 3.386 3.701 1.00 . A A . 19 GLN HE22 1 1
1 182 1 1 19 GLN HG2 H 10.342 1.146 2.228 1.00 . A A . 19 GLN HG2 1 1
1 183 1 1 19 GLN HG3 H 10.616 -0.168 3.355 1.00 . A A . 19 GLN HG3 1 1
1 184 1 1 19 GLN N N 11.243 1.365 -0.147 1.00 . A A . 19 GLN N 1 1
1 185 1 1 19 GLN NE2 N 11.953 2.723 3.222 1.00 . A A . 19 GLN NE2 1 1
1 186 1 1 19 GLN O O 14.435 0.091 -0.540 1.00 . A A . 19 GLN O 1 1
1 187 1 1 19 GLN OE1 O 12.835 0.968 4.325 1.00 . A A . 19 GLN OE1 1 1
1 188 1 1 20 TPL C C 13.705 -0.830 -3.639 1.00 . A A . 20 TPL C 1 1
1 189 1 1 20 TPL CA C 13.336 -1.651 -2.375 1.00 . A A . 20 TPL CA 1 1
1 190 1 1 20 TPL CB1 C 12.479 -2.881 -2.783 1.00 . A A . 20 TPL CB1 1 1
1 191 1 1 20 TPL CD1 C 10.348 -3.743 -1.648 1.00 . A A . 20 TPL CD1 1 1
1 192 1 1 20 TPL CD2 C 12.059 -3.276 -0.188 1.00 . A A . 20 TPL CD2 1 1
1 193 1 1 20 TPL CE2 C 10.933 -3.723 0.474 1.00 . A A . 20 TPL CE2 1 1
1 194 1 1 20 TPL CE3 C 13.234 -2.927 0.474 1.00 . A A . 20 TPL CE3 1 1
1 195 1 1 20 TPL CG C 11.616 -3.300 -1.628 1.00 . A A . 20 TPL CG 1 1
1 196 1 1 20 TPL CH2 C 12.082 -3.498 2.552 1.00 . A A . 20 TPL CH2 1 1
1 197 1 1 20 TPL CZ2 C 10.910 -3.846 1.863 1.00 . A A . 20 TPL CZ2 1 1
1 198 1 1 20 TPL CZ3 C 13.222 -3.043 1.870 1.00 . A A . 20 TPL CZ3 1 1
1 199 1 1 20 TPL H H 11.588 -0.964 -1.408 1.00 . A A . 20 TPL H 1 1
1 200 1 1 20 TPL HA H 14.295 -1.970 -1.933 1.00 . A A . 20 TPL HA 1 1
1 201 1 1 20 TPL HB1 H 13.106 -3.749 -3.033 1.00 . A A . 20 TPL HB1 1 1
1 202 1 1 20 TPL HB2 H 11.870 -2.633 -3.667 1.00 . A A . 20 TPL HB2 1 1
1 203 1 1 20 TPL HC1 H 12.885 -0.130 -3.871 1.00 . A A . 20 TPL HC1 1 1
1 204 1 1 20 TPL HC2 H 13.847 -1.511 -4.496 1.00 . A A . 20 TPL HC2 1 1
1 205 1 1 20 TPL HD1 H 9.746 -3.872 -2.547 1.00 . A A . 20 TPL HD1 1 1
1 206 1 1 20 TPL HE1 H 9.021 -4.329 -0.168 1.00 . A A . 20 TPL HE1 1 1
1 207 1 1 20 TPL HE3 H 14.109 -2.585 -0.067 1.00 . A A . 20 TPL HE3 1 1
1 208 1 1 20 TPL HH2 H 12.106 -3.581 3.633 1.00 . A A . 20 TPL HH2 1 1
1 209 1 1 20 TPL HXT H 15.167 -0.100 -2.463 1.00 . A A . 20 TPL HXT 1 1
1 210 1 1 20 TPL HZ2 H 10.026 -4.196 2.384 1.00 . A A . 20 TPL HZ2 1 1
1 211 1 1 20 TPL HZ3 H 14.112 -2.779 2.432 1.00 . A A . 20 TPL HZ3 1 1
1 212 1 1 20 TPL N N 12.581 -0.848 -1.410 1.00 . A A . 20 TPL N 1 1
1 213 1 1 20 TPL NE1 N 9.960 -3.986 -0.421 1.00 . A A . 20 TPL NE1 1 1
1 214 1 1 20 TPL OXT O 14.912 -0.092 -3.380 1.00 . A A . 20 TPL OXT 1 1
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