NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | item_count |
|
|
545884 |
2lny   |
18184 | cing | 4-filtered-FRED | STAR | entry | full | 31 |
data_FRED_restraints_with_modified_coordinates_PDB_code_2lny
# This FRED archive file contains, for PDB entry <2lny>:
#
# - 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_2lny
_Assembly.Sf_category assembly
_Assembly.Entry_ID 1
_Assembly.ID 1
_Assembly.Name 2lny
_Assembly.Number_of_components 1
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Paramagnetic .
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2120.68
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 $ShB_peptide A . 1 1
stop_
save_
save_ShB_peptide
_Entity.Sf_category entity
_Entity.Entry_ID 1
_Entity.ID 1
_Entity.Name "ShB peptide"
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_seq_one_letter_code MAAVAGLYGLGEDRQHRKKQ
_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 MET . 1 1
2 ALA . 1 1
3 ALA . 1 1
4 VAL . 1 1
5 ALA . 1 1
6 GLY . 1 1
7 LEU . 1 1
8 TYR . 1 1
9 GLY . 1 1
10 LEU . 1 1
11 GLY . 1 1
12 GLU . 1 1
13 ASP . 1 1
14 ARG . 1 1
15 GLN . 1 1
16 HIS . 1 1
17 ARG . 1 1
18 LYS . 1 1
19 LYS . 1 1
20 GLN . 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
ALA 2 2 1 1
ALA 3 3 1 1
VAL 4 4 1 1
ALA 5 5 1 1
GLY 6 6 1 1
LEU 7 7 1 1
TYR 8 8 1 1
GLY 9 9 1 1
LEU 10 10 1 1
GLY 11 11 1 1
GLU 12 12 1 1
ASP 13 13 1 1
ARG 14 14 1 1
GLN 15 15 1 1
HIS 16 16 1 1
ARG 17 17 1 1
LYS 18 18 1 1
LYS 19 19 1 1
GLN 20 20 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_3_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID 1
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type "general distance"
_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
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 ALA CA . 2 . CA 1 1
1 1 2 1 1 11 GLY CA . 11 . CA 1 1
2 1 1 1 1 4 VAL CA . 4 . CA 1 1
2 1 2 1 1 9 GLY CA . 9 . CA 1 1
3 1 1 1 1 3 ALA CA . 3 . CA 1 1
3 1 2 1 1 8 TYR CD1 . 8 . CD1 1 1
4 1 1 1 1 8 TYR CD1 . 8 . CD1 1 1
4 1 2 1 1 10 LEU CG . 10 . CG 1 1
5 1 1 1 1 8 TYR CE1 . 8 . CE1 1 1
5 1 2 1 1 10 LEU CG . 10 . CG 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 . . . . . 4.0 3.0 5.0 1 1
2 1 . . . . . 4.0 3.0 5.0 1 1
3 1 . . . . . 5.0 4.0 6.0 1 1
4 1 . . . . . 5.5 4.5 6.5 1 1
5 1 . . . . . 5.0 4.0 6.0 1 1
stop_
save_
save_CNS/XPLOR_distance_constraints_5_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 ALA O . 2 . O 1 2
1 1 2 1 1 4 VAL H . 4 . HN 1 2
2 1 1 1 1 1 MET O . 1 . O 1 2
2 1 2 1 1 12 GLU N . 12 . N 1 2
3 1 1 1 1 3 ALA O . 3 . O 1 2
3 1 2 1 1 10 LEU N . 10 . N 1 2
4 1 1 1 1 3 ALA N . 3 . N 1 2
4 1 2 1 1 10 LEU O . 10 . O 1 2
5 1 1 1 1 5 ALA N . 5 . N 1 2
5 1 2 1 1 8 TYR O . 8 . O 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 . . . . . 2.5 2.0 3.0 1 2
2 1 . . . . . 3.0 2.0 4.0 1 2
3 1 . . . . . 3.0 2.0 4.0 1 2
4 1 . . . . . 3.0 2.0 4.0 1 2
5 1 . . . . . 3.0 2.0 4.0 1 2
stop_
save_
save_CNS/XPLOR_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 C 1 1 2 ALA N 1 1 2 ALA CA 1 1 2 ALA C -143.95 -103.95 . 1 . C . 2 . N . 2 . CA . 2 . C 1 1
2 . 1 1 2 ALA C 1 1 3 ALA N 1 1 3 ALA CA 1 1 3 ALA C -156.22 -116.22 . 2 . C . 3 . N . 3 . CA . 3 . C 1 1
3 . 1 1 3 ALA C 1 1 4 VAL N 1 1 4 VAL CA 1 1 4 VAL C -159.33 -119.33 . 3 . C . 4 . N . 4 . CA . 4 . C 1 1
4 . 1 1 4 VAL C 1 1 5 ALA N 1 1 5 ALA CA 1 1 5 ALA C -156.69 -116.689995 . 4 . C . 5 . N . 5 . CA . 5 . C 1 1
5 . 1 1 5 ALA C 1 1 6 GLY N 1 1 6 GLY CA 1 1 6 GLY C 20.0 100.0 . 5 . C . 6 . N . 6 . CA . 6 . C 1 1
6 . 1 1 6 GLY C 1 1 7 LEU N 1 1 7 LEU CA 1 1 7 LEU C -120.0 -40.0 . 6 . C . 7 . N . 7 . CA . 7 . C 1 1
7 . 1 1 7 LEU C 1 1 8 TYR N 1 1 8 TYR CA 1 1 8 TYR C -157.91 -117.91 . 7 . C . 8 . N . 8 . CA . 8 . C 1 1
8 . 1 1 8 TYR C 1 1 9 GLY N 1 1 9 GLY CA 1 1 9 GLY C -183.41998 -143.42 . 8 . C . 9 . N . 9 . CA . 9 . C 1 1
9 . 1 1 9 GLY C 1 1 10 LEU N 1 1 10 LEU CA 1 1 10 LEU C -167.75 -127.75 . 9 . C . 10 . N . 10 . CA . 10 . C 1 1
10 . 1 1 10 LEU C 1 1 11 GLY N 1 1 11 GLY CA 1 1 11 GLY C -156.59 -116.58999 . 10 . C . 11 . N . 11 . CA . 11 . C 1 1
11 . 1 1 11 GLY C 1 1 12 GLU N 1 1 12 GLU CA 1 1 12 GLU C -179.99998 -100.0 . 11 . C . 12 . N . 12 . CA . 12 . C 1 1
12 . 1 1 2 ALA N 1 1 2 ALA CA 1 1 2 ALA C 1 1 3 ALA N 127.65001 167.65 . 2 . N . 2 . CA . 2 . C . 3 . N 1 1
13 . 1 1 3 ALA N 1 1 3 ALA CA 1 1 3 ALA C 1 1 4 VAL N 133.29 173.29 . 3 . N . 3 . CA . 3 . C . 4 . N 1 1
14 . 1 1 4 VAL N 1 1 4 VAL CA 1 1 4 VAL C 1 1 5 ALA N 133.07 173.06999 . 4 . N . 4 . CA . 4 . C . 5 . N 1 1
15 . 1 1 5 ALA N 1 1 5 ALA CA 1 1 5 ALA C 1 1 6 GLY N 138.42 178.42 . 5 . N . 5 . CA . 5 . C . 6 . N 1 1
16 . 1 1 6 GLY N 1 1 6 GLY CA 1 1 6 GLY C 1 1 7 LEU N -160.0 -80.0 . 6 . N . 6 . CA . 6 . C . 7 . N 1 1
17 . 1 1 7 LEU N 1 1 7 LEU CA 1 1 7 LEU C 1 1 8 TYR N -40.0 40.0 . 7 . N . 7 . CA . 7 . C . 8 . N 1 1
18 . 1 1 9 GLY N 1 1 9 GLY CA 1 1 9 GLY C 1 1 10 LEU N 145.33 185.33 . 9 . N . 9 . CA . 9 . C . 10 . N 1 1
19 . 1 1 10 LEU N 1 1 10 LEU CA 1 1 10 LEU C 1 1 11 GLY N 140.22 180.22 . 10 . N . 10 . CA . 10 . C . 11 . N 1 1
20 . 1 1 11 GLY N 1 1 11 GLY CA 1 1 11 GLY C 1 1 12 GLU N 95.29 135.29 . 11 . N . 11 . CA . 11 . C . 12 . N 1 1
21 . 1 1 11 GLY N 1 1 11 GLY CA 1 1 11 GLY C 1 1 12 GLU N 95.0 174.99998 . 11 . N . 11 . CA . 11 . C . 12 . N 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 33.650 20.230 46.550 1.00 . A A . 1 MET C 1 1
1 2 1 1 1 MET CA C 32.810 19.260 47.390 1.00 . A A . 1 MET CA 1 1
1 3 1 1 1 MET CB C 32.790 19.600 48.880 1.00 . A A . 1 MET CB 1 1
1 4 1 1 1 MET CE C 29.760 21.440 49.640 1.00 . A A . 1 MET CE 1 1
1 5 1 1 1 MET CG C 32.540 21.090 49.160 1.00 . A A . 1 MET CG 1 1
1 6 1 1 1 MET H1 H 32.630 17.180 47.610 1.00 . A A . 1 MET H1 1 1
1 7 1 1 1 MET H2 H 33.230 17.810 46.150 1.00 . A A . 1 MET H2 1 1
1 8 1 1 1 MET H3 H 34.140 17.690 47.430 1.00 . A A . 1 MET H3 1 1
1 9 1 1 1 MET N N 33.190 17.860 47.150 1.00 . A A . 1 MET N 1 1
1 10 1 1 1 MET O O 34.830 20.330 46.880 1.00 . A A . 1 MET O 1 1
1 11 1 1 1 MET SD S 31.010 21.780 48.430 1.00 . A A . 1 MET SD 1 1
1 12 1 1 2 ALA C C 32.850 22.940 44.370 1.00 . A A . 2 ALA C 1 1
1 13 1 1 2 ALA CA C 33.760 21.770 44.740 1.00 . A A . 2 ALA CA 1 1
1 14 1 1 2 ALA CB C 34.240 21.040 43.480 1.00 . A A . 2 ALA CB 1 1
1 15 1 1 2 ALA H H 32.020 20.890 45.360 1.00 . A A . 2 ALA H 1 1
1 16 1 1 2 ALA N N 33.000 20.780 45.530 1.00 . A A . 2 ALA N 1 1
1 17 1 1 2 ALA O O 32.710 23.400 43.240 1.00 . A A . 2 ALA O 1 1
1 18 1 1 3 ALA C C 32.510 26.060 45.220 1.00 . A A . 3 ALA C 1 1
1 19 1 1 3 ALA CA C 31.560 24.860 45.240 1.00 . A A . 3 ALA CA 1 1
1 20 1 1 3 ALA CB C 30.590 25.080 46.400 1.00 . A A . 3 ALA CB 1 1
1 21 1 1 3 ALA H H 32.450 23.400 46.370 1.00 . A A . 3 ALA H 1 1
1 22 1 1 3 ALA N N 32.350 23.620 45.400 1.00 . A A . 3 ALA N 1 1
1 23 1 1 3 ALA O O 32.800 26.850 46.110 1.00 . A A . 3 ALA O 1 1
1 24 1 1 4 VAL C C 33.650 28.180 42.750 1.00 . A A . 4 VAL C 1 1
1 25 1 1 4 VAL CA C 34.210 27.160 43.760 1.00 . A A . 4 VAL CA 1 1
1 26 1 1 4 VAL CB C 35.540 26.500 43.400 1.00 . A A . 4 VAL CB 1 1
1 27 1 1 4 VAL CG1 C 36.120 25.800 44.630 1.00 . A A . 4 VAL CG1 1 1
1 28 1 1 4 VAL CG2 C 35.230 25.480 42.310 1.00 . A A . 4 VAL CG2 1 1
1 29 1 1 4 VAL H H 33.010 25.530 43.320 1.00 . A A . 4 VAL H 1 1
1 30 1 1 4 VAL N N 33.170 26.170 44.080 1.00 . A A . 4 VAL N 1 1
1 31 1 1 4 VAL O O 33.900 28.190 41.550 1.00 . A A . 4 VAL O 1 1
1 32 1 1 5 ALA C C 32.650 31.430 43.110 1.00 . A A . 5 ALA C 1 1
1 33 1 1 5 ALA CA C 32.070 30.070 42.700 1.00 . A A . 5 ALA CA 1 1
1 34 1 1 5 ALA CB C 30.620 29.970 43.180 1.00 . A A . 5 ALA CB 1 1
1 35 1 1 5 ALA H H 32.680 29.020 44.370 1.00 . A A . 5 ALA H 1 1
1 36 1 1 5 ALA N N 32.870 29.050 43.390 1.00 . A A . 5 ALA N 1 1
1 37 1 1 5 ALA O O 31.880 32.330 43.430 1.00 . A A . 5 ALA O 1 1
1 38 1 1 6 GLY C C 34.430 33.590 44.860 1.00 . A A . 6 GLY C 1 1
1 39 1 1 6 GLY CA C 34.690 32.900 43.520 1.00 . A A . 6 GLY CA 1 1
1 40 1 1 6 GLY H H 34.520 30.860 43.010 1.00 . A A . 6 GLY H 1 1
1 41 1 1 6 GLY N N 33.950 31.660 43.210 1.00 . A A . 6 GLY N 1 1
1 42 1 1 6 GLY O O 35.120 33.310 45.840 1.00 . A A . 6 GLY O 1 1
1 43 1 1 7 LEU C C 32.570 33.850 47.300 1.00 . A A . 7 LEU C 1 1
1 44 1 1 7 LEU CA C 32.930 34.860 46.210 1.00 . A A . 7 LEU CA 1 1
1 45 1 1 7 LEU CB C 31.700 35.770 46.120 1.00 . A A . 7 LEU CB 1 1
1 46 1 1 7 LEU CD1 C 30.650 37.810 45.200 1.00 . A A . 7 LEU CD1 1 1
1 47 1 1 7 LEU CD2 C 32.870 37.900 46.430 1.00 . A A . 7 LEU CD2 1 1
1 48 1 1 7 LEU CG C 31.990 37.120 45.450 1.00 . A A . 7 LEU CG 1 1
1 49 1 1 7 LEU H H 32.520 34.130 44.260 1.00 . A A . 7 LEU H 1 1
1 50 1 1 7 LEU N N 33.260 34.210 44.940 1.00 . A A . 7 LEU N 1 1
1 51 1 1 7 LEU O O 32.500 34.240 48.460 1.00 . A A . 7 LEU O 1 1
1 52 1 1 8 TYR C C 32.850 30.390 47.030 1.00 . A A . 8 TYR C 1 1
1 53 1 1 8 TYR CA C 32.010 31.470 47.710 1.00 . A A . 8 TYR CA 1 1
1 54 1 1 8 TYR CB C 30.550 31.030 47.770 1.00 . A A . 8 TYR CB 1 1
1 55 1 1 8 TYR CD1 C 30.460 28.540 48.350 1.00 . A A . 8 TYR CD1 1 1
1 56 1 1 8 TYR CD2 C 29.690 30.280 49.920 1.00 . A A . 8 TYR CD2 1 1
1 57 1 1 8 TYR CE1 C 30.170 27.580 49.310 1.00 . A A . 8 TYR CE1 1 1
1 58 1 1 8 TYR CE2 C 29.350 29.230 50.770 1.00 . A A . 8 TYR CE2 1 1
1 59 1 1 8 TYR CG C 30.290 29.870 48.740 1.00 . A A . 8 TYR CG 1 1
1 60 1 1 8 TYR CZ C 29.560 27.880 50.520 1.00 . A A . 8 TYR CZ 1 1
1 61 1 1 8 TYR H H 31.700 32.610 45.960 1.00 . A A . 8 TYR H 1 1
1 62 1 1 8 TYR HD1 H 30.740 28.210 47.350 1.00 . A A . 8 TYR HD1 1 1
1 63 1 1 8 TYR HD2 H 29.650 31.330 50.200 1.00 . A A . 8 TYR HD2 1 1
1 64 1 1 8 TYR HE1 H 30.220 26.560 48.920 1.00 . A A . 8 TYR HE1 1 1
1 65 1 1 8 TYR HE2 H 28.740 29.470 51.640 1.00 . A A . 8 TYR HE2 1 1
1 66 1 1 8 TYR HH H 29.340 27.230 52.330 1.00 . A A . 8 TYR HH 1 1
1 67 1 1 8 TYR N N 32.100 32.680 46.870 1.00 . A A . 8 TYR N 1 1
1 68 1 1 8 TYR O O 32.440 29.770 46.050 1.00 . A A . 8 TYR O 1 1
1 69 1 1 8 TYR OH O 29.240 26.890 51.400 1.00 . A A . 8 TYR OH 1 1
1 70 1 1 9 GLY C C 35.400 28.200 48.130 1.00 . A A . 9 GLY C 1 1
1 71 1 1 9 GLY CA C 35.150 29.360 47.180 1.00 . A A . 9 GLY CA 1 1
1 72 1 1 9 GLY H H 34.450 31.050 48.090 1.00 . A A . 9 GLY H 1 1
1 73 1 1 9 GLY N N 34.090 30.330 47.500 1.00 . A A . 9 GLY N 1 1
1 74 1 1 9 GLY O O 36.220 28.400 49.030 1.00 . A A . 9 GLY O 1 1
1 75 1 1 10 LEU C C 34.730 24.710 48.330 1.00 . A A . 10 LEU C 1 1
1 76 1 1 10 LEU CA C 34.520 26.080 49.000 1.00 . A A . 10 LEU CA 1 1
1 77 1 1 10 LEU CB C 33.240 26.050 49.830 1.00 . A A . 10 LEU CB 1 1
1 78 1 1 10 LEU CD1 C 32.280 25.760 52.160 1.00 . A A . 10 LEU CD1 1 1
1 79 1 1 10 LEU CD2 C 34.130 24.250 51.380 1.00 . A A . 10 LEU CD2 1 1
1 80 1 1 10 LEU CG C 33.530 25.660 51.280 1.00 . A A . 10 LEU CG 1 1
1 81 1 1 10 LEU H H 33.750 27.240 47.420 1.00 . A A . 10 LEU H 1 1
1 82 1 1 10 LEU N N 34.480 27.240 48.110 1.00 . A A . 10 LEU N 1 1
1 83 1 1 10 LEU O O 33.840 24.030 47.830 1.00 . A A . 10 LEU O 1 1
1 84 1 1 11 GLY C C 37.090 22.130 48.770 1.00 . A A . 11 GLY C 1 1
1 85 1 1 11 GLY CA C 36.470 23.070 47.740 1.00 . A A . 11 GLY CA 1 1
1 86 1 1 11 GLY H H 36.700 24.920 48.740 1.00 . A A . 11 GLY H 1 1
1 87 1 1 11 GLY N N 36.000 24.320 48.360 1.00 . A A . 11 GLY N 1 1
1 88 1 1 11 GLY O O 37.960 22.530 49.540 1.00 . A A . 11 GLY O 1 1
1 89 1 1 12 GLU C C 36.780 18.370 49.370 1.00 . A A . 12 GLU C 1 1
1 90 1 1 12 GLU CA C 37.110 19.840 49.660 1.00 . A A . 12 GLU CA 1 1
1 91 1 1 12 GLU CB C 36.580 20.070 51.070 1.00 . A A . 12 GLU CB 1 1
1 92 1 1 12 GLU CD C 36.510 19.700 53.530 1.00 . A A . 12 GLU CD 1 1
1 93 1 1 12 GLU CG C 37.310 19.440 52.260 1.00 . A A . 12 GLU CG 1 1
1 94 1 1 12 GLU H H 35.960 20.590 48.060 1.00 . A A . 12 GLU H 1 1
1 95 1 1 12 GLU N N 36.630 20.880 48.740 1.00 . A A . 12 GLU N 1 1
1 96 1 1 12 GLU O O 35.660 17.950 49.070 1.00 . A A . 12 GLU O 1 1
1 97 1 1 12 GLU OE1 O 35.900 20.780 53.700 1.00 . A A . 12 GLU OE1 1 1
1 98 1 1 12 GLU OE2 O 36.320 18.740 54.310 1.00 . A A . 12 GLU OE2 1 1
1 99 1 1 13 ASP C C 37.400 15.470 50.320 1.00 . A A . 13 ASP C 1 1
1 100 1 1 13 ASP CA C 37.790 16.170 49.010 1.00 . A A . 13 ASP CA 1 1
1 101 1 1 13 ASP CB C 39.190 15.690 48.630 1.00 . A A . 13 ASP CB 1 1
1 102 1 1 13 ASP CG C 39.100 14.160 48.620 1.00 . A A . 13 ASP CG 1 1
1 103 1 1 13 ASP H H 38.730 18.060 49.430 1.00 . A A . 13 ASP H 1 1
1 104 1 1 13 ASP N N 37.860 17.620 49.210 1.00 . A A . 13 ASP N 1 1
1 105 1 1 13 ASP O O 37.940 15.750 51.390 1.00 . A A . 13 ASP O 1 1
1 106 1 1 13 ASP OD1 O 38.770 13.650 47.530 1.00 . A A . 13 ASP OD1 1 1
1 107 1 1 13 ASP OD2 O 39.550 13.490 49.580 1.00 . A A . 13 ASP OD2 1 1
1 108 1 1 14 ARG C C 35.820 12.500 50.780 1.00 . A A . 14 ARG C 1 1
1 109 1 1 14 ARG CA C 35.750 13.950 51.270 1.00 . A A . 14 ARG CA 1 1
1 110 1 1 14 ARG CB C 34.300 14.380 51.500 1.00 . A A . 14 ARG CB 1 1
1 111 1 1 14 ARG CD C 32.370 14.430 53.230 1.00 . A A . 14 ARG CD 1 1
1 112 1 1 14 ARG CG C 33.850 14.130 52.940 1.00 . A A . 14 ARG CG 1 1
1 113 1 1 14 ARG CZ C 30.950 16.400 53.640 1.00 . A A . 14 ARG CZ 1 1
1 114 1 1 14 ARG H H 35.790 14.760 49.310 1.00 . A A . 14 ARG H 1 1
1 115 1 1 14 ARG HE H 32.970 16.350 53.890 1.00 . A A . 14 ARG HE 1 1
1 116 1 1 14 ARG HH11 H 29.700 14.820 53.150 1.00 . A A . 14 ARG HH11 1 1
1 117 1 1 14 ARG HH12 H 28.990 16.360 53.580 1.00 . A A . 14 ARG HH12 1 1
1 118 1 1 14 ARG HH21 H 31.720 18.180 54.300 1.00 . A A . 14 ARG HH21 1 1
1 119 1 1 14 ARG HH22 H 30.000 18.050 54.340 1.00 . A A . 14 ARG HH22 1 1
1 120 1 1 14 ARG N N 36.240 14.840 50.200 1.00 . A A . 14 ARG N 1 1
1 121 1 1 14 ARG NE N 32.170 15.840 53.580 1.00 . A A . 14 ARG NE 1 1
1 122 1 1 14 ARG NH1 N 29.790 15.790 53.380 1.00 . A A . 14 ARG NH1 1 1
1 123 1 1 14 ARG NH2 N 30.890 17.660 54.090 1.00 . A A . 14 ARG NH2 1 1
1 124 1 1 14 ARG O O 34.820 11.790 50.700 1.00 . A A . 14 ARG O 1 1
1 125 1 1 15 GLN C C 36.990 9.600 51.330 1.00 . A A . 15 GLN C 1 1
1 126 1 1 15 GLN CA C 37.150 10.490 50.100 1.00 . A A . 15 GLN CA 1 1
1 127 1 1 15 GLN CB C 38.470 10.330 49.340 1.00 . A A . 15 GLN CB 1 1
1 128 1 1 15 GLN CD C 40.970 9.940 49.270 1.00 . A A . 15 GLN CD 1 1
1 129 1 1 15 GLN CG C 39.720 10.030 50.160 1.00 . A A . 15 GLN CG 1 1
1 130 1 1 15 GLN H H 37.830 12.390 50.340 1.00 . A A . 15 GLN H 1 1
1 131 1 1 15 GLN HE21 H 40.850 7.910 48.780 1.00 . A A . 15 GLN HE21 1 1
1 132 1 1 15 GLN HE22 H 42.300 8.650 48.440 1.00 . A A . 15 GLN HE22 1 1
1 133 1 1 15 GLN N N 36.960 11.910 50.430 1.00 . A A . 15 GLN N 1 1
1 134 1 1 15 GLN NE2 N 41.390 8.760 48.840 1.00 . A A . 15 GLN NE2 1 1
1 135 1 1 15 GLN O O 37.370 9.990 52.430 1.00 . A A . 15 GLN O 1 1
1 136 1 1 15 GLN OE1 O 41.740 10.870 49.050 1.00 . A A . 15 GLN OE1 1 1
1 137 1 1 16 HIS C C 37.630 6.730 52.630 1.00 . A A . 16 HIS C 1 1
1 138 1 1 16 HIS CA C 36.340 7.400 52.170 1.00 . A A . 16 HIS CA 1 1
1 139 1 1 16 HIS CB C 35.310 6.370 51.700 1.00 . A A . 16 HIS CB 1 1
1 140 1 1 16 HIS CD2 C 33.630 7.940 50.590 1.00 . A A . 16 HIS CD2 1 1
1 141 1 1 16 HIS CE1 C 31.830 7.410 51.750 1.00 . A A . 16 HIS CE1 1 1
1 142 1 1 16 HIS CG C 33.960 7.060 51.540 1.00 . A A . 16 HIS CG 1 1
1 143 1 1 16 HIS H H 36.960 7.830 50.250 1.00 . A A . 16 HIS H 1 1
1 144 1 1 16 HIS HD1 H 32.720 5.840 52.720 1.00 . A A . 16 HIS HD1 1 1
1 145 1 1 16 HIS HD2 H 34.220 8.450 49.830 1.00 . A A . 16 HIS HD2 1 1
1 146 1 1 16 HIS HE1 H 30.840 7.520 52.210 1.00 . A A . 16 HIS HE1 1 1
1 147 1 1 16 HIS HE2 H 31.820 8.760 50.170 1.00 . A A . 16 HIS HE2 1 1
1 148 1 1 16 HIS N N 36.680 8.330 51.080 1.00 . A A . 16 HIS N 1 1
1 149 1 1 16 HIS ND1 N 32.850 6.670 52.170 1.00 . A A . 16 HIS ND1 1 1
1 150 1 1 16 HIS NE2 N 32.330 8.160 50.780 1.00 . A A . 16 HIS NE2 1 1
1 151 1 1 16 HIS O O 37.780 5.510 52.620 1.00 . A A . 16 HIS O 1 1
1 152 1 1 17 ARG C C 39.710 5.930 54.750 1.00 . A A . 17 ARG C 1 1
1 153 1 1 17 ARG CA C 39.720 7.170 53.850 1.00 . A A . 17 ARG CA 1 1
1 154 1 1 17 ARG CB C 40.470 8.280 54.580 1.00 . A A . 17 ARG CB 1 1
1 155 1 1 17 ARG CD C 42.400 9.320 53.390 1.00 . A A . 17 ARG CD 1 1
1 156 1 1 17 ARG CG C 40.900 9.430 53.660 1.00 . A A . 17 ARG CG 1 1
1 157 1 1 17 ARG CZ C 44.100 10.790 52.300 1.00 . A A . 17 ARG CZ 1 1
1 158 1 1 17 ARG H H 38.190 8.520 53.490 1.00 . A A . 17 ARG H 1 1
1 159 1 1 17 ARG HE H 42.250 11.350 53.000 1.00 . A A . 17 ARG HE 1 1
1 160 1 1 17 ARG HH11 H 44.930 8.990 52.850 1.00 . A A . 17 ARG HH11 1 1
1 161 1 1 17 ARG HH12 H 45.910 9.870 51.860 1.00 . A A . 17 ARG HH12 1 1
1 162 1 1 17 ARG HH21 H 43.630 12.580 51.350 1.00 . A A . 17 ARG HH21 1 1
1 163 1 1 17 ARG HH22 H 45.250 12.350 51.700 1.00 . A A . 17 ARG HH22 1 1
1 164 1 1 17 ARG N N 38.430 7.580 53.270 1.00 . A A . 17 ARG N 1 1
1 165 1 1 17 ARG NE N 42.890 10.600 52.850 1.00 . A A . 17 ARG NE 1 1
1 166 1 1 17 ARG NH1 N 45.060 9.870 52.380 1.00 . A A . 17 ARG NH1 1 1
1 167 1 1 17 ARG NH2 N 44.330 11.960 51.700 1.00 . A A . 17 ARG NH2 1 1
1 168 1 1 17 ARG O O 39.120 5.940 55.830 1.00 . A A . 17 ARG O 1 1
1 169 1 1 18 LYS C C 39.390 2.880 55.350 1.00 . A A . 18 LYS C 1 1
1 170 1 1 18 LYS CA C 40.630 3.610 54.840 1.00 . A A . 18 LYS CA 1 1
1 171 1 1 18 LYS CB C 41.690 3.770 55.930 1.00 . A A . 18 LYS CB 1 1
1 172 1 1 18 LYS CD C 44.110 4.550 56.270 1.00 . A A . 18 LYS CD 1 1
1 173 1 1 18 LYS CE C 44.750 3.220 56.680 1.00 . A A . 18 LYS CE 1 1
1 174 1 1 18 LYS CG C 42.980 4.260 55.270 1.00 . A A . 18 LYS CG 1 1
1 175 1 1 18 LYS H H 40.570 4.910 53.220 1.00 . A A . 18 LYS H 1 1
1 176 1 1 18 LYS HZ1 H 46.210 2.620 57.880 1.00 . A A . 18 LYS HZ1 1 1
1 177 1 1 18 LYS HZ2 H 46.730 3.590 56.630 1.00 . A A . 18 LYS HZ2 1 1
1 178 1 1 18 LYS HZ3 H 46.040 4.210 57.980 1.00 . A A . 18 LYS HZ3 1 1
1 179 1 1 18 LYS N N 40.290 4.880 54.180 1.00 . A A . 18 LYS N 1 1
1 180 1 1 18 LYS NZ N 46.040 3.440 57.340 1.00 . A A . 18 LYS NZ 1 1
1 181 1 1 18 LYS O O 39.220 2.360 56.450 1.00 . A A . 18 LYS O 1 1
1 182 1 1 19 LYS C C 36.400 2.680 55.600 1.00 . A A . 19 LYS C 1 1
1 183 1 1 19 LYS CA C 37.250 1.950 54.550 1.00 . A A . 19 LYS CA 1 1
1 184 1 1 19 LYS CB C 37.300 0.430 54.690 1.00 . A A . 19 LYS CB 1 1
1 185 1 1 19 LYS CD C 37.810 -1.746 53.600 1.00 . A A . 19 LYS CD 1 1
1 186 1 1 19 LYS CE C 37.440 -2.626 52.410 1.00 . A A . 19 LYS CE 1 1
1 187 1 1 19 LYS CG C 37.350 -0.306 53.350 1.00 . A A . 19 LYS CG 1 1
1 188 1 1 19 LYS H H 38.920 2.390 53.400 1.00 . A A . 19 LYS H 1 1
1 189 1 1 19 LYS HZ1 H 37.310 -4.686 52.120 1.00 . A A . 19 LYS HZ1 1 1
1 190 1 1 19 LYS HZ2 H 38.160 -4.156 53.390 1.00 . A A . 19 LYS HZ2 1 1
1 191 1 1 19 LYS HZ3 H 36.590 -4.126 53.540 1.00 . A A . 19 LYS HZ3 1 1
1 192 1 1 19 LYS N N 38.610 2.460 54.350 1.00 . A A . 19 LYS N 1 1
1 193 1 1 19 LYS NZ N 37.320 -4.016 52.870 1.00 . A A . 19 LYS NZ 1 1
1 194 1 1 19 LYS O O 36.320 2.290 56.760 1.00 . A A . 19 LYS O 1 1
1 195 1 1 20 GLN C C 33.420 4.220 54.740 1.00 . A A . 20 GLN C 1 1
1 196 1 1 20 GLN CA C 34.580 4.450 55.700 1.00 . A A . 20 GLN CA 1 1
1 197 1 1 20 GLN CB C 35.050 5.900 55.590 1.00 . A A . 20 GLN CB 1 1
1 198 1 1 20 GLN CD C 34.470 8.360 55.990 1.00 . A A . 20 GLN CD 1 1
1 199 1 1 20 GLN CG C 34.240 6.910 56.410 1.00 . A A . 20 GLN CG 1 1
1 200 1 1 20 GLN H H 35.900 3.960 54.160 1.00 . A A . 20 GLN H 1 1
1 201 1 1 20 GLN HE21 H 35.690 8.610 57.630 1.00 . A A . 20 GLN HE21 1 1
1 202 1 1 20 GLN HE22 H 35.610 9.940 56.610 1.00 . A A . 20 GLN HE22 1 1
1 203 1 1 20 GLN N N 35.670 3.670 55.090 1.00 . A A . 20 GLN N 1 1
1 204 1 1 20 GLN NE2 N 35.320 9.000 56.780 1.00 . A A . 20 GLN NE2 1 1
1 205 1 1 20 GLN O O 33.700 4.290 53.520 1.00 . A A . 20 GLN O 1 1
1 206 1 1 20 GLN OXT O 32.360 3.740 55.190 1.00 . A A . 20 GLN OXT 1 1
1 207 1 1 20 GLN OE1 O 34.240 8.750 54.850 1.00 . A A . 20 GLN OE1 1 1
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