NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
581499 |
2mue   |
25207 | cing | 4-filtered-FRED | STAR | entry | full |
data_FRED_restraints_with_modified_coordinates_PDB_code_2mue
# This FRED archive file contains, for PDB entry <2mue>:
#
# - 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_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID rr_2mue
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 2mue"
_Entry.Version_type original
_Entry.NMR_STAR_version 3.1.0.8
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details "Contains the remediated restraint lists and coordinates for PDB entry 2mue"
_Entry.PDB_coordinate_file_version 3.20
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2mue "Master copy" rr_2mue
stop_
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_2mue
_Assembly.ID 1
_Assembly.Name 2mue
_Assembly.Number_of_components 1
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 2347.8192
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 "Merozoite surface protein 1" 1 $Merozoite_surface_protein_1 A . no . . . . . . rr_2mue 1
stop_
save_
save_Merozoite_surface_protein_1
_Entity.Sf_category entity
_Entity.Sf_framecode Merozoite_surface_protein_1
_Entity.Entry_ID rr_2mue
_Entity.ID 1
_Entity.Name Merozoite_surface_protein_1
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A
_Entity.Polymer_seq_one_letter_code EVLYLKPLAGVYRSLKKQLE
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer no
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Number_of_monomers 20
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
_Entity.Formula_weight 2347.8192
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . GLU . rr_2mue 1
2 . VAL . rr_2mue 1
3 . LEU . rr_2mue 1
4 . TYR . rr_2mue 1
5 . LEU . rr_2mue 1
6 . LYS . rr_2mue 1
7 . PRO . rr_2mue 1
8 . LEU . rr_2mue 1
9 . ALA . rr_2mue 1
10 . GLY . rr_2mue 1
11 . VAL . rr_2mue 1
12 . TYR . rr_2mue 1
13 . ARG . rr_2mue 1
14 . SER . rr_2mue 1
15 . LEU . rr_2mue 1
16 . LYS . rr_2mue 1
17 . LYS . rr_2mue 1
18 . GLN . rr_2mue 1
19 . LEU . rr_2mue 1
20 . GLU . rr_2mue 1
stop_
loop_
_Entity_poly_seq.Hetero
_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
. GLU 1 1 rr_2mue 1
. VAL 2 2 rr_2mue 1
. LEU 3 3 rr_2mue 1
. TYR 4 4 rr_2mue 1
. LEU 5 5 rr_2mue 1
. LYS 6 6 rr_2mue 1
. PRO 7 7 rr_2mue 1
. LEU 8 8 rr_2mue 1
. ALA 9 9 rr_2mue 1
. GLY 10 10 rr_2mue 1
. VAL 11 11 rr_2mue 1
. TYR 12 12 rr_2mue 1
. ARG 13 13 rr_2mue 1
. SER 14 14 rr_2mue 1
. LEU 15 15 rr_2mue 1
. LYS 16 16 rr_2mue 1
. LYS 17 17 rr_2mue 1
. GLN 18 18 rr_2mue 1
. LEU 19 19 rr_2mue 1
. GLU 20 20 rr_2mue 1
stop_
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_2mue
_Conformer_stat_list.ID 1
_Conformer_stat_list.Conf_family_coord_set_ID 1
_Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures
_Conformer_stat_list.Conformer_submitted_total_num 1
save_
save_ensemble_of_conformers
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_of_conformers
_Conformer_family_coord_set.Entry_ID rr_2mue
_Conformer_family_coord_set.ID 1
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Software_ID
_Conformer_family_refinement.Software_label
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
1 . . . rr_2mue 1
stop_
loop_
_Conformer_family_software.Software_ID
_Conformer_family_software.Software_label
_Conformer_family_software.Method_ID
_Conformer_family_software.Method_label
_Conformer_family_software.Entry_ID
_Conformer_family_software.Conformer_family_coord_set_ID
. . . . rr_2mue 1
stop_
loop_
_Atom_site.Assembly_ID
_Atom_site.Model_ID
_Atom_site.Model_site_ID
_Atom_site.ID
_Atom_site.Assembly_atom_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.Cartn_x_esd
_Atom_site.Cartn_y_esd
_Atom_site.Cartn_z_esd
_Atom_site.Occupancy
_Atom_site.Occupancy_esd
_Atom_site.Uncertainty
_Atom_site.Ordered_flag
_Atom_site.Footnote_ID
_Atom_site.PDBX_label_asym_ID
_Atom_site.PDBX_label_seq_ID
_Atom_site.PDBX_label_comp_ID
_Atom_site.PDBX_label_atom_ID
_Atom_site.PDBX_formal_charge
_Atom_site.PDBX_label_entity_ID
_Atom_site.PDB_record_ID
_Atom_site.PDB_model_num
_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.Auth_entity_assembly_ID
_Atom_site.Auth_asym_ID
_Atom_site.Auth_chain_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_ID
_Atom_site.Auth_alt_ID
_Atom_site.Auth_atom_name
_Atom_site.Details
_Atom_site.Entry_ID
_Atom_site.Conformer_family_coord_set_ID
. 1 . 1 . 1 1 1 GLU C C -11.213 -0.363 -2.089 . . . 1.0 . . . . . . . . . . . . A . 1 GLU C . . . . . . . . . rr_2mue 1
. 1 . 2 . 1 1 1 GLU CA C -10.840 0.929 -2.888 . . . 1.0 . . . . . . . . . . . . A . 1 GLU CA . . . . . . . . . rr_2mue 1
. 1 . 3 . 1 1 1 GLU CB C -10.997 2.252 -2.053 . . . 1.0 . . . . . . . . . . . . A . 1 GLU CB . . . . . . . . . rr_2mue 1
. 1 . 4 . 1 1 1 GLU CD C -13.559 2.721 -2.071 . . . 1.0 . . . . . . . . . . . . A . 1 GLU CD . . . . . . . . . rr_2mue 1
. 1 . 5 . 1 1 1 GLU CG C -12.293 2.496 -1.237 . . . 1.0 . . . . . . . . . . . . A . 1 GLU CG . . . . . . . . . rr_2mue 1
. 1 . 6 . 1 1 1 GLU H1 H -12.013 2.004 -4.373 . . . 1.0 . . . . . . . . . . . . A . 1 GLU H1 . . . . . . . . . rr_2mue 1
. 1 . 7 . 1 1 1 GLU HA H -9.764 0.790 -3.120 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HA . . . . . . . . . rr_2mue 1
. 1 . 8 . 1 1 1 GLU HB2 H -10.164 2.261 -1.335 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HB2 . . . . . . . . . rr_2mue 1
. 1 . 9 . 1 1 1 GLU HB3 H -10.829 3.167 -2.669 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HB3 . . . . . . . . . rr_2mue 1
. 1 . 10 . 1 1 1 GLU HE2 H -14.396 4.115 -3.141 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HE2 . . . . . . . . . rr_2mue 1
. 1 . 11 . 1 1 1 GLU HG2 H -12.462 1.664 -0.529 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HG2 . . . . . . . . . rr_2mue 1
. 1 . 12 . 1 1 1 GLU HG3 H -12.143 3.380 -0.590 . . . 1.0 . . . . . . . . . . . . A . 1 GLU HG3 . . . . . . . . . rr_2mue 1
. 1 . 13 . 1 1 1 GLU N N -11.501 1.136 -4.201 . . . 1.0 . . . . . . . . . . . . A . 1 GLU N . . . . . . . . . rr_2mue 1
. 1 . 14 . 1 1 1 GLU O O -10.331 -0.937 -1.445 . . . 1.0 . . . . . . . . . . . . A . 1 GLU O . . . . . . . . . rr_2mue 1
. 1 . 15 . 1 1 1 GLU OE1 O -14.430 1.867 -2.225 . . . 1.0 . . . . . . . . . . . . A . 1 GLU OE1 . . . . . . . . . rr_2mue 1
. 1 . 16 . 1 1 1 GLU OE2 O -13.602 3.978 -2.620 . . . 1.0 . . . . . . . . . . . . A . 1 GLU OE2 . . . . . . . . . rr_2mue 1
. 1 . 17 . 1 1 2 VAL C C -12.701 -2.021 0.108 . . . 1.0 . . . . . . . . . . . . A . 2 VAL C . . . . . . . . . rr_2mue 1
. 1 . 18 . 1 1 2 VAL CA C -13.003 -2.025 -1.441 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CA . . . . . . . . . rr_2mue 1
. 1 . 19 . 1 1 2 VAL CB C -12.602 -3.318 -2.223 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CB . . . . . . . . . rr_2mue 1
. 1 . 20 . 1 1 2 VAL CG1 C -13.407 -4.541 -1.742 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CG1 . . . . . . . . . rr_2mue 1
. 1 . 21 . 1 1 2 VAL CG2 C -12.742 -3.273 -3.769 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CG2 . . . . . . . . . rr_2mue 1
. 1 . 22 . 1 1 2 VAL H H -13.061 -0.418 -2.872 . . . 1.0 . . . . . . . . . . . . A . 2 VAL H . . . . . . . . . rr_2mue 1
. 1 . 23 . 1 1 2 VAL HA H -14.085 -2.025 -1.586 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HA . . . . . . . . . rr_2mue 1
. 1 . 24 . 1 1 2 VAL HB H -11.546 -3.473 -1.993 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HB . . . . . . . . . rr_2mue 1
. 1 . 25 . 1 1 2 VAL HG11 H -14.487 -4.406 -1.948 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG11 . . . . . . . . . rr_2mue 1
. 1 . 26 . 1 1 2 VAL HG12 H -13.079 -5.466 -2.246 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG12 . . . . . . . . . rr_2mue 1
. 1 . 27 . 1 1 2 VAL HG13 H -13.299 -4.701 -0.656 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG13 . . . . . . . . . rr_2mue 1
. 1 . 28 . 1 1 2 VAL HG21 H -13.778 -3.048 -4.085 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG21 . . . . . . . . . rr_2mue 1
. 1 . 29 . 1 1 2 VAL HG22 H -12.451 -4.230 -4.243 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG22 . . . . . . . . . rr_2mue 1
. 1 . 30 . 1 1 2 VAL HG23 H -12.092 -2.502 -4.217 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG23 . . . . . . . . . rr_2mue 1
. 1 . 31 . 1 1 2 VAL N N -12.497 -0.796 -2.110 . . . 1.0 . . . . . . . . . . . . A . 2 VAL N . . . . . . . . . rr_2mue 1
. 1 . 32 . 1 1 2 VAL O O -11.959 -2.892 0.572 . . . 1.0 . . . . . . . . . . . . A . 2 VAL O . . . . . . . . . rr_2mue 1
. 1 . 33 . 1 1 3 LEU C C -11.586 -0.483 2.762 . . . 1.0 . . . . . . . . . . . . A . 3 LEU C . . . . . . . . . rr_2mue 1
. 1 . 34 . 1 1 3 LEU CA C -13.026 -0.927 2.367 . . . 1.0 . . . . . . . . . . . . A . 3 LEU CA . . . . . . . . . rr_2mue 1
. 1 . 35 . 1 1 3 LEU CB C -13.662 -2.119 3.156 . . . 1.0 . . . . . . . . . . . . A . 3 LEU CB . . . . . . . . . rr_2mue 1
. 1 . 36 . 1 1 3 LEU CD1 C -15.410 -2.926 4.828 . . . 1.0 . . . . . . . . . . . . A . 3 LEU CD1 . . . . . . . . . rr_2mue 1
. 1 . 37 . 1 1 3 LEU CD2 C -13.946 -0.971 5.460 . . . 1.0 . . . . . . . . . . . . A . 3 LEU CD2 . . . . . . . . . rr_2mue 1
. 1 . 38 . 1 1 3 LEU CG C -14.633 -1.707 4.293 . . . 1.0 . . . . . . . . . . . . A . 3 LEU CG . . . . . . . . . rr_2mue 1
. 1 . 39 . 1 1 3 LEU H H -14.052 -0.530 0.561 . . . 1.0 . . . . . . . . . . . . A . 3 LEU H . . . . . . . . . rr_2mue 1
. 1 . 40 . 1 1 3 LEU HA H -13.626 -0.039 2.612 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HA . . . . . . . . . rr_2mue 1
. 1 . 41 . 1 1 3 LEU HB2 H -14.254 -2.731 2.442 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HB2 . . . . . . . . . rr_2mue 1
. 1 . 42 . 1 1 3 LEU HB3 H -12.879 -2.804 3.537 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HB3 . . . . . . . . . rr_2mue 1
. 1 . 43 . 1 1 3 LEU HD11 H -14.739 -3.678 5.285 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD11 . . . . . . . . . rr_2mue 1
. 1 . 44 . 1 1 3 LEU HD12 H -15.974 -3.436 4.025 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD12 . . . . . . . . . rr_2mue 1
. 1 . 45 . 1 1 3 LEU HD13 H -16.150 -2.635 5.597 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD13 . . . . . . . . . rr_2mue 1
. 1 . 46 . 1 1 3 LEU HD21 H -13.218 -1.615 5.986 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD21 . . . . . . . . . rr_2mue 1
. 1 . 47 . 1 1 3 LEU HD22 H -14.680 -0.627 6.213 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD22 . . . . . . . . . rr_2mue 1
. 1 . 48 . 1 1 3 LEU HD23 H -13.402 -0.072 5.116 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HD23 . . . . . . . . . rr_2mue 1
. 1 . 49 . 1 1 3 LEU HG H -15.370 -1.017 3.838 . . . 1.0 . . . . . . . . . . . . A . 3 LEU HG . . . . . . . . . rr_2mue 1
. 1 . 50 . 1 1 3 LEU N N -13.237 -1.046 0.899 . . . 1.0 . . . . . . . . . . . . A . 3 LEU N . . . . . . . . . rr_2mue 1
. 1 . 51 . 1 1 3 LEU O O -11.398 0.656 3.199 . . . 1.0 . . . . . . . . . . . . A . 3 LEU O . . . . . . . . . rr_2mue 1
. 1 . 52 . 1 1 4 TYR C C -8.147 -1.865 2.040 . . . 1.0 . . . . . . . . . . . . A . 4 TYR C . . . . . . . . . rr_2mue 1
. 1 . 53 . 1 1 4 TYR CA C -9.169 -1.070 2.917 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CA . . . . . . . . . rr_2mue 1
. 1 . 54 . 1 1 4 TYR CB C -8.870 -1.143 4.467 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CB . . . . . . . . . rr_2mue 1
. 1 . 55 . 1 1 4 TYR CD1 C -8.002 -3.478 5.110 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CD1 . . . . . . . . . rr_2mue 1
. 1 . 56 . 1 1 4 TYR CD2 C -10.219 -2.833 5.806 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CD2 . . . . . . . . . rr_2mue 1
. 1 . 57 . 1 1 4 TYR CE1 C -8.171 -4.718 5.721 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CE1 . . . . . . . . . rr_2mue 1
. 1 . 58 . 1 1 4 TYR CE2 C -10.391 -4.073 6.416 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CE2 . . . . . . . . . rr_2mue 1
. 1 . 59 . 1 1 4 TYR CG C -9.027 -2.526 5.141 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CG . . . . . . . . . rr_2mue 1
. 1 . 60 . 1 1 4 TYR CZ C -9.366 -5.016 6.373 . . . 1.0 . . . . . . . . . . . . A . 4 TYR CZ . . . . . . . . . rr_2mue 1
. 1 . 61 . 1 1 4 TYR H H -10.847 -2.199 2.085 . . . 1.0 . . . . . . . . . . . . A . 4 TYR H . . . . . . . . . rr_2mue 1
. 1 . 62 . 1 1 4 TYR HA H -8.993 -0.053 2.514 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HA . . . . . . . . . rr_2mue 1
. 1 . 63 . 1 1 4 TYR HB2 H -7.841 -0.775 4.637 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HB2 . . . . . . . . . rr_2mue 1
. 1 . 64 . 1 1 4 TYR HB3 H -9.491 -0.420 5.049 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HB3 . . . . . . . . . rr_2mue 1
. 1 . 65 . 1 1 4 TYR HD1 H -7.069 -3.261 4.611 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HD1 . . . . . . . . . rr_2mue 1
. 1 . 66 . 1 1 4 TYR HD2 H -11.008 -2.099 5.853 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HD2 . . . . . . . . . rr_2mue 1
. 1 . 67 . 1 1 4 TYR HE1 H -7.372 -5.446 5.689 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HE1 . . . . . . . . . rr_2mue 1
. 1 . 68 . 1 1 4 TYR HE2 H -11.317 -4.297 6.925 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HE2 . . . . . . . . . rr_2mue 1
. 1 . 69 . 1 1 4 TYR HH H -10.405 -6.273 7.375 . . . 1.0 . . . . . . . . . . . . A . 4 TYR HH . . . . . . . . . rr_2mue 1
. 1 . 70 . 1 1 4 TYR N N -10.592 -1.374 2.629 . . . 1.0 . . . . . . . . . . . . A . 4 TYR N . . . . . . . . . rr_2mue 1
. 1 . 71 . 1 1 4 TYR O O -6.984 -1.988 2.440 . . . 1.0 . . . . . . . . . . . . A . 4 TYR O . . . . . . . . . rr_2mue 1
. 1 . 72 . 1 1 4 TYR OH O -9.532 -6.238 6.976 . . . 1.0 . . . . . . . . . . . . A . 4 TYR OH . . . . . . . . . rr_2mue 1
. 1 . 73 . 1 1 5 LEU C C -6.495 -2.067 -0.618 . . . 1.0 . . . . . . . . . . . . A . 5 LEU C . . . . . . . . . rr_2mue 1
. 1 . 74 . 1 1 5 LEU CA C -7.577 -3.050 -0.089 . . . 1.0 . . . . . . . . . . . . A . 5 LEU CA . . . . . . . . . rr_2mue 1
. 1 . 75 . 1 1 5 LEU CB C -8.256 -3.904 -1.196 . . . 1.0 . . . . . . . . . . . . A . 5 LEU CB . . . . . . . . . rr_2mue 1
. 1 . 76 . 1 1 5 LEU CD1 C -9.688 -5.906 -1.869 . . . 1.0 . . . . . . . . . . . . A . 5 LEU CD1 . . . . . . . . . rr_2mue 1
. 1 . 77 . 1 1 5 LEU CD2 C -7.988 -6.241 -0.065 . . . 1.0 . . . . . . . . . . . . A . 5 LEU CD2 . . . . . . . . . rr_2mue 1
. 1 . 78 . 1 1 5 LEU CG C -8.945 -5.210 -0.709 . . . 1.0 . . . . . . . . . . . . A . 5 LEU CG . . . . . . . . . rr_2mue 1
. 1 . 79 . 1 1 5 LEU H H -9.500 -2.149 0.582 . . . 1.0 . . . . . . . . . . . . A . 5 LEU H . . . . . . . . . rr_2mue 1
. 1 . 80 . 1 1 5 LEU HA H -7.066 -3.769 0.550 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HA . . . . . . . . . rr_2mue 1
. 1 . 81 . 1 1 5 LEU HB2 H -8.983 -3.274 -1.743 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HB2 . . . . . . . . . rr_2mue 1
. 1 . 82 . 1 1 5 LEU HB3 H -7.499 -4.181 -1.956 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HB3 . . . . . . . . . rr_2mue 1
. 1 . 83 . 1 1 5 LEU HD11 H -8.989 -6.292 -2.635 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD11 . . . . . . . . . rr_2mue 1
. 1 . 84 . 1 1 5 LEU HD12 H -10.385 -5.229 -2.391 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD12 . . . . . . . . . rr_2mue 1
. 1 . 85 . 1 1 5 LEU HD13 H -10.289 -6.764 -1.513 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD13 . . . . . . . . . rr_2mue 1
. 1 . 86 . 1 1 5 LEU HD21 H -7.533 -5.864 0.868 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD21 . . . . . . . . . rr_2mue 1
. 1 . 87 . 1 1 5 LEU HD22 H -8.516 -7.173 0.213 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD22 . . . . . . . . . rr_2mue 1
. 1 . 88 . 1 1 5 LEU HD23 H -7.162 -6.523 -0.745 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HD23 . . . . . . . . . rr_2mue 1
. 1 . 89 . 1 1 5 LEU HG H -9.674 -4.910 0.063 . . . 1.0 . . . . . . . . . . . . A . 5 LEU HG . . . . . . . . . rr_2mue 1
. 1 . 90 . 1 1 5 LEU N N -8.518 -2.329 0.818 . . . 1.0 . . . . . . . . . . . . A . 5 LEU N . . . . . . . . . rr_2mue 1
. 1 . 91 . 1 1 5 LEU O O -5.320 -2.227 -0.275 . . . 1.0 . . . . . . . . . . . . A . 5 LEU O . . . . . . . . . rr_2mue 1
. 1 . 92 . 1 1 6 LYS C C -5.372 0.871 -0.758 . . . 1.0 . . . . . . . . . . . . A . 6 LYS C . . . . . . . . . rr_2mue 1
. 1 . 93 . 1 1 6 LYS CA C -5.970 -0.004 -1.922 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CA . . . . . . . . . rr_2mue 1
. 1 . 94 . 1 1 6 LYS CB C -6.606 0.835 -3.061 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CB . . . . . . . . . rr_2mue 1
. 1 . 95 . 1 1 6 LYS CD C -7.458 0.950 -5.476 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CD . . . . . . . . . rr_2mue 1
. 1 . 96 . 1 1 6 LYS CE C -7.634 0.210 -6.815 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CE . . . . . . . . . rr_2mue 1
. 1 . 97 . 1 1 6 LYS CG C -6.839 0.064 -4.380 . . . 1.0 . . . . . . . . . . . . A . 6 LYS CG . . . . . . . . . rr_2mue 1
. 1 . 98 . 1 1 6 LYS H H -7.832 -1.194 -1.794 . . . 1.0 . . . . . . . . . . . . A . 6 LYS H . . . . . . . . . rr_2mue 1
. 1 . 99 . 1 1 6 LYS HA H -5.115 -0.548 -2.362 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HA . . . . . . . . . rr_2mue 1
. 1 . 100 . 1 1 6 LYS HB2 H -7.560 1.280 -2.727 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB2 . . . . . . . . . rr_2mue 1
. 1 . 101 . 1 1 6 LYS HB3 H -5.946 1.697 -3.280 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HB3 . . . . . . . . . rr_2mue 1
. 1 . 102 . 1 1 6 LYS HD2 H -8.436 1.327 -5.121 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD2 . . . . . . . . . rr_2mue 1
. 1 . 103 . 1 1 6 LYS HD3 H -6.823 1.843 -5.624 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HD3 . . . . . . . . . rr_2mue 1
. 1 . 104 . 1 1 6 LYS HE2 H -6.655 -0.131 -7.198 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE2 . . . . . . . . . rr_2mue 1
. 1 . 105 . 1 1 6 LYS HE3 H -8.247 -0.700 -6.679 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HE3 . . . . . . . . . rr_2mue 1
. 1 . 106 . 1 1 6 LYS HG2 H -5.878 -0.353 -4.736 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG2 . . . . . . . . . rr_2mue 1
. 1 . 107 . 1 1 6 LYS HG3 H -7.498 -0.805 -4.196 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HG3 . . . . . . . . . rr_2mue 1
. 1 . 108 . 1 1 6 LYS HZ1 H -7.681 1.888 -8.016 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ1 . . . . . . . . . rr_2mue 1
. 1 . 109 . 1 1 6 LYS HZ2 H -8.348 0.571 -8.718 . . . 1.0 . . . . . . . . . . . . A . 6 LYS HZ2 . . . . . . . . . rr_2mue 1
. 1 . 110 . 1 1 6 LYS N N -6.897 -1.046 -1.403 . . . 1.0 . . . . . . . . . . . . A . 6 LYS N . . . . . . . . . rr_2mue 1
. 1 . 111 . 1 1 6 LYS NZ N -8.272 1.072 -7.825 . . . 1.0 . . . . . . . . . . . . A . 6 LYS NZ . . . . . . . . . rr_2mue 1
. 1 . 112 . 1 1 6 LYS O O -4.142 1.000 -0.777 . . . 1.0 . . . . . . . . . . . . A . 6 LYS O . . . . . . . . . rr_2mue 1
. 1 . 113 . 1 1 7 PRO C C -4.290 1.575 2.081 . . . 1.0 . . . . . . . . . . . . A . 7 PRO C . . . . . . . . . rr_2mue 1
. 1 . 114 . 1 1 7 PRO CA C -5.519 2.224 1.383 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CA . . . . . . . . . rr_2mue 1
. 1 . 115 . 1 1 7 PRO CB C -6.701 2.479 2.321 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CB . . . . . . . . . rr_2mue 1
. 1 . 116 . 1 1 7 PRO CD C -7.572 1.639 0.219 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CD . . . . . . . . . rr_2mue 1
. 1 . 117 . 1 1 7 PRO CG C -7.861 2.629 1.350 . . . 1.0 . . . . . . . . . . . . A . 7 PRO CG . . . . . . . . . rr_2mue 1
. 1 . 118 . 1 1 7 PRO HA H -5.247 3.214 0.990 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HA . . . . . . . . . rr_2mue 1
. 1 . 119 . 1 1 7 PRO HB2 H -6.885 1.620 2.999 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB2 . . . . . . . . . rr_2mue 1
. 1 . 120 . 1 1 7 PRO HB3 H -6.561 3.378 2.952 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HB3 . . . . . . . . . rr_2mue 1
. 1 . 121 . 1 1 7 PRO HD2 H -8.096 0.681 0.388 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD2 . . . . . . . . . rr_2mue 1
. 1 . 122 . 1 1 7 PRO HD3 H -7.916 2.080 -0.733 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HD3 . . . . . . . . . rr_2mue 1
. 1 . 123 . 1 1 7 PRO HG2 H -8.796 2.417 1.859 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG2 . . . . . . . . . rr_2mue 1
. 1 . 124 . 1 1 7 PRO HG3 H -7.949 3.664 0.965 . . . 1.0 . . . . . . . . . . . . A . 7 PRO HG3 . . . . . . . . . rr_2mue 1
. 1 . 125 . 1 1 7 PRO N N -6.110 1.448 0.258 . . . 1.0 . . . . . . . . . . . . A . 7 PRO N . . . . . . . . . rr_2mue 1
. 1 . 126 . 1 1 7 PRO O O -3.239 2.216 2.137 . . . 1.0 . . . . . . . . . . . . A . 7 PRO O . . . . . . . . . rr_2mue 1
. 1 . 127 . 1 1 8 LEU C C -2.116 -0.767 2.163 . . . 1.0 . . . . . . . . . . . . A . 8 LEU C . . . . . . . . . rr_2mue 1
. 1 . 128 . 1 1 8 LEU CA C -3.241 -0.396 3.182 . . . 1.0 . . . . . . . . . . . . A . 8 LEU CA . . . . . . . . . rr_2mue 1
. 1 . 129 . 1 1 8 LEU CB C -3.636 -1.641 4.027 . . . 1.0 . . . . . . . . . . . . A . 8 LEU CB . . . . . . . . . rr_2mue 1
. 1 . 130 . 1 1 8 LEU CD1 C -4.637 -2.770 6.067 . . . 1.0 . . . . . . . . . . . . A . 8 LEU CD1 . . . . . . . . . rr_2mue 1
. 1 . 131 . 1 1 8 LEU CD2 C -4.045 -0.336 6.249 . . . 1.0 . . . . . . . . . . . . A . 8 LEU CD2 . . . . . . . . . rr_2mue 1
. 1 . 132 . 1 1 8 LEU CG C -4.527 -1.443 5.287 . . . 1.0 . . . . . . . . . . . . A . 8 LEU CG . . . . . . . . . rr_2mue 1
. 1 . 133 . 1 1 8 LEU H H -5.299 -0.142 2.371 . . . 1.0 . . . . . . . . . . . . A . 8 LEU H . . . . . . . . . rr_2mue 1
. 1 . 134 . 1 1 8 LEU HA H -2.783 0.318 3.883 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HA . . . . . . . . . rr_2mue 1
. 1 . 135 . 1 1 8 LEU HB2 H -4.113 -2.388 3.363 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HB2 . . . . . . . . . rr_2mue 1
. 1 . 136 . 1 1 8 LEU HB3 H -2.697 -2.130 4.360 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HB3 . . . . . . . . . rr_2mue 1
. 1 . 137 . 1 1 8 LEU HD11 H -4.963 -3.604 5.419 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD11 . . . . . . . . . rr_2mue 1
. 1 . 138 . 1 1 8 LEU HD12 H -3.672 -3.073 6.514 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD12 . . . . . . . . . rr_2mue 1
. 1 . 139 . 1 1 8 LEU HD13 H -5.372 -2.701 6.891 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD13 . . . . . . . . . rr_2mue 1
. 1 . 140 . 1 1 8 LEU HD21 H -4.699 -0.252 7.138 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD21 . . . . . . . . . rr_2mue 1
. 1 . 141 . 1 1 8 LEU HD22 H -3.016 -0.518 6.612 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD22 . . . . . . . . . rr_2mue 1
. 1 . 142 . 1 1 8 LEU HD23 H -4.053 0.658 5.766 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HD23 . . . . . . . . . rr_2mue 1
. 1 . 143 . 1 1 8 LEU HG H -5.543 -1.170 4.949 . . . 1.0 . . . . . . . . . . . . A . 8 LEU HG . . . . . . . . . rr_2mue 1
. 1 . 144 . 1 1 8 LEU N N -4.395 0.310 2.552 . . . 1.0 . . . . . . . . . . . . A . 8 LEU N . . . . . . . . . rr_2mue 1
. 1 . 145 . 1 1 8 LEU O O -0.942 -0.643 2.516 . . . 1.0 . . . . . . . . . . . . A . 8 LEU O . . . . . . . . . rr_2mue 1
. 1 . 146 . 1 1 9 ALA C C -0.602 -0.355 -0.697 . . . 1.0 . . . . . . . . . . . . A . 9 ALA C . . . . . . . . . rr_2mue 1
. 1 . 147 . 1 1 9 ALA CA C -1.455 -1.532 -0.123 . . . 1.0 . . . . . . . . . . . . A . 9 ALA CA . . . . . . . . . rr_2mue 1
. 1 . 148 . 1 1 9 ALA CB C -2.164 -2.290 -1.261 . . . 1.0 . . . . . . . . . . . . A . 9 ALA CB . . . . . . . . . rr_2mue 1
. 1 . 149 . 1 1 9 ALA H H -3.451 -1.214 0.726 . . . 1.0 . . . . . . . . . . . . A . 9 ALA H . . . . . . . . . rr_2mue 1
. 1 . 150 . 1 1 9 ALA HA H -0.758 -2.244 0.343 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HA . . . . . . . . . rr_2mue 1
. 1 . 151 . 1 1 9 ALA HB1 H -2.693 -3.188 -0.891 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB1 . . . . . . . . . rr_2mue 1
. 1 . 152 . 1 1 9 ALA HB2 H -1.442 -2.647 -2.020 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB2 . . . . . . . . . rr_2mue 1
. 1 . 153 . 1 1 9 ALA HB3 H -2.905 -1.659 -1.786 . . . 1.0 . . . . . . . . . . . . A . 9 ALA HB3 . . . . . . . . . rr_2mue 1
. 1 . 154 . 1 1 9 ALA N N -2.450 -1.201 0.926 . . . 1.0 . . . . . . . . . . . . A . 9 ALA N . . . . . . . . . rr_2mue 1
. 1 . 155 . 1 1 9 ALA O O 0.495 -0.622 -1.195 . . . 1.0 . . . . . . . . . . . . A . 9 ALA O . . . . . . . . . rr_2mue 1
. 1 . 156 . 1 1 10 GLY C C 0.594 2.650 -0.039 . . . 1.0 . . . . . . . . . . . . A . 10 GLY C . . . . . . . . . rr_2mue 1
. 1 . 157 . 1 1 10 GLY CA C -0.313 2.082 -1.144 . . . 1.0 . . . . . . . . . . . . A . 10 GLY CA . . . . . . . . . rr_2mue 1
. 1 . 158 . 1 1 10 GLY H H -1.771 1.072 0.090 . . . 1.0 . . . . . . . . . . . . A . 10 GLY H . . . . . . . . . rr_2mue 1
. 1 . 159 . 1 1 10 GLY HA2 H 0.301 1.814 -2.023 . . . 1.0 . . . . . . . . . . . . A . 10 GLY HA2 . . . . . . . . . rr_2mue 1
. 1 . 160 . 1 1 10 GLY HA3 H -1.018 2.865 -1.466 . . . 1.0 . . . . . . . . . . . . A . 10 GLY HA3 . . . . . . . . . rr_2mue 1
. 1 . 161 . 1 1 10 GLY N N -1.086 0.906 -0.664 . . . 1.0 . . . . . . . . . . . . A . 10 GLY N . . . . . . . . . rr_2mue 1
. 1 . 162 . 1 1 10 GLY O O 1.784 2.882 -0.258 . . . 1.0 . . . . . . . . . . . . A . 10 GLY O . . . . . . . . . rr_2mue 1
. 1 . 163 . 1 1 11 VAL C C 1.888 2.457 2.737 . . . 1.0 . . . . . . . . . . . . A . 11 VAL C . . . . . . . . . rr_2mue 1
. 1 . 164 . 1 1 11 VAL CA C 0.650 3.354 2.383 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CA . . . . . . . . . rr_2mue 1
. 1 . 165 . 1 1 11 VAL CB C -0.420 3.426 3.538 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CB . . . . . . . . . rr_2mue 1
. 1 . 166 . 1 1 11 VAL CG1 C 0.175 3.732 4.916 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG1 . . . . . . . . . rr_2mue 1
. 1 . 167 . 1 1 11 VAL CG2 C -1.502 4.491 3.259 . . . 1.0 . . . . . . . . . . . . A . 11 VAL CG2 . . . . . . . . . rr_2mue 1
. 1 . 168 . 1 1 11 VAL H H -1.031 2.736 1.067 . . . 1.0 . . . . . . . . . . . . A . 11 VAL H . . . . . . . . . rr_2mue 1
. 1 . 169 . 1 1 11 VAL HA H 1.015 4.377 2.179 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HA . . . . . . . . . rr_2mue 1
. 1 . 170 . 1 1 11 VAL HB H -0.915 2.440 3.687 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HB . . . . . . . . . rr_2mue 1
. 1 . 171 . 1 1 11 VAL HG11 H 0.746 4.675 4.898 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG11 . . . . . . . . . rr_2mue 1
. 1 . 172 . 1 1 11 VAL HG12 H 0.853 2.916 5.225 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG12 . . . . . . . . . rr_2mue 1
. 1 . 173 . 1 1 11 VAL HG13 H -0.620 3.796 5.679 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG13 . . . . . . . . . rr_2mue 1
. 1 . 174 . 1 1 11 VAL HG21 H -1.975 4.342 2.273 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG21 . . . . . . . . . rr_2mue 1
. 1 . 175 . 1 1 11 VAL HG22 H -2.309 4.446 4.012 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG22 . . . . . . . . . rr_2mue 1
. 1 . 176 . 1 1 11 VAL HG23 H -1.077 5.510 3.260 . . . 1.0 . . . . . . . . . . . . A . 11 VAL HG23 . . . . . . . . . rr_2mue 1
. 1 . 177 . 1 1 11 VAL N N -0.017 2.868 1.141 . . . 1.0 . . . . . . . . . . . . A . 11 VAL N . . . . . . . . . rr_2mue 1
. 1 . 178 . 1 1 11 VAL O O 2.999 2.965 2.895 . . . 1.0 . . . . . . . . . . . . A . 11 VAL O . . . . . . . . . rr_2mue 1
. 1 . 179 . 1 1 12 TYR C C 3.819 0.030 2.002 . . . 1.0 . . . . . . . . . . . . A . 12 TYR C . . . . . . . . . rr_2mue 1
. 1 . 180 . 1 1 12 TYR CA C 2.705 0.118 3.100 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CA . . . . . . . . . rr_2mue 1
. 1 . 181 . 1 1 12 TYR CB C 2.036 -1.256 3.390 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CB . . . . . . . . . rr_2mue 1
. 1 . 182 . 1 1 12 TYR CD1 C 3.319 -2.297 5.332 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CD1 . . . . . . . . . rr_2mue 1
. 1 . 183 . 1 1 12 TYR CD2 C 3.555 -3.287 3.141 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CD2 . . . . . . . . . rr_2mue 1
. 1 . 184 . 1 1 12 TYR CE1 C 4.229 -3.219 5.845 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CE1 . . . . . . . . . rr_2mue 1
. 1 . 185 . 1 1 12 TYR CE2 C 4.463 -4.208 3.655 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CE2 . . . . . . . . . rr_2mue 1
. 1 . 186 . 1 1 12 TYR CG C 2.981 -2.321 3.974 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CG . . . . . . . . . rr_2mue 1
. 1 . 187 . 1 1 12 TYR CZ C 4.802 -4.174 5.007 . . . 1.0 . . . . . . . . . . . . A . 12 TYR CZ . . . . . . . . . rr_2mue 1
. 1 . 188 . 1 1 12 TYR H H 0.700 0.909 2.533 . . . 1.0 . . . . . . . . . . . . A . 12 TYR H . . . . . . . . . rr_2mue 1
. 1 . 189 . 1 1 12 TYR HA H 3.176 0.439 4.040 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HA . . . . . . . . . rr_2mue 1
. 1 . 190 . 1 1 12 TYR HB2 H 1.196 -1.121 4.100 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HB2 . . . . . . . . . rr_2mue 1
. 1 . 191 . 1 1 12 TYR HB3 H 1.551 -1.638 2.469 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HB3 . . . . . . . . . rr_2mue 1
. 1 . 192 . 1 1 12 TYR HD1 H 2.891 -1.554 5.990 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HD1 . . . . . . . . . rr_2mue 1
. 1 . 193 . 1 1 12 TYR HD2 H 3.310 -3.316 2.088 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HD2 . . . . . . . . . rr_2mue 1
. 1 . 194 . 1 1 12 TYR HE1 H 4.491 -3.178 6.892 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HE1 . . . . . . . . . rr_2mue 1
. 1 . 195 . 1 1 12 TYR HE2 H 4.906 -4.941 2.999 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HE2 . . . . . . . . . rr_2mue 1
. 1 . 196 . 1 1 12 TYR HH H 5.825 -4.909 6.448 . . . 1.0 . . . . . . . . . . . . A . 12 TYR HH . . . . . . . . . rr_2mue 1
. 1 . 197 . 1 1 12 TYR N N 1.656 1.133 2.825 . . . 1.0 . . . . . . . . . . . . A . 12 TYR N . . . . . . . . . rr_2mue 1
. 1 . 198 . 1 1 12 TYR O O 4.996 -0.079 2.354 . . . 1.0 . . . . . . . . . . . . A . 12 TYR O . . . . . . . . . rr_2mue 1
. 1 . 199 . 1 1 12 TYR OH O 5.706 -5.075 5.510 . . . 1.0 . . . . . . . . . . . . A . 12 TYR OH . . . . . . . . . rr_2mue 1
. 1 . 200 . 1 1 13 ARG C C 5.400 1.233 -0.426 . . . 1.0 . . . . . . . . . . . . A . 13 ARG C . . . . . . . . . rr_2mue 1
. 1 . 201 . 1 1 13 ARG CA C 4.386 0.053 -0.445 . . . 1.0 . . . . . . . . . . . . A . 13 ARG CA . . . . . . . . . rr_2mue 1
. 1 . 202 . 1 1 13 ARG CB C 3.514 -0.057 -1.725 . . . 1.0 . . . . . . . . . . . . A . 13 ARG CB . . . . . . . . . rr_2mue 1
. 1 . 203 . 1 1 13 ARG CD C 3.450 -0.846 -4.195 . . . 1.0 . . . . . . . . . . . . A . 13 ARG CD . . . . . . . . . rr_2mue 1
. 1 . 204 . 1 1 13 ARG CG C 4.310 -0.335 -3.016 . . . 1.0 . . . . . . . . . . . . A . 13 ARG CG . . . . . . . . . rr_2mue 1
. 1 . 205 . 1 1 13 ARG CZ C 4.858 -2.595 -5.323 . . . 1.0 . . . . . . . . . . . . A . 13 ARG CZ . . . . . . . . . rr_2mue 1
. 1 . 206 . 1 1 13 ARG H H 2.435 0.098 0.547 . . . 1.0 . . . . . . . . . . . . A . 13 ARG H . . . . . . . . . rr_2mue 1
. 1 . 207 . 1 1 13 ARG HA H 4.956 -0.882 -0.361 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HA . . . . . . . . . rr_2mue 1
. 1 . 208 . 1 1 13 ARG HB2 H 2.799 -0.889 -1.577 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HB2 . . . . . . . . . rr_2mue 1
. 1 . 209 . 1 1 13 ARG HB3 H 2.875 0.841 -1.847 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HB3 . . . . . . . . . rr_2mue 1
. 1 . 210 . 1 1 13 ARG HD2 H 2.736 -1.619 -3.853 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HD2 . . . . . . . . . rr_2mue 1
. 1 . 211 . 1 1 13 ARG HD3 H 2.820 -0.021 -4.576 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HD3 . . . . . . . . . rr_2mue 1
. 1 . 212 . 1 1 13 ARG HG2 H 4.873 0.566 -3.324 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HG2 . . . . . . . . . rr_2mue 1
. 1 . 213 . 1 1 13 ARG HG3 H 5.073 -1.095 -2.776 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HG3 . . . . . . . . . rr_2mue 1
. 1 . 214 . 1 1 13 ARG HH11 H 4.302 -3.125 -3.465 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HH11 . . . . . . . . . rr_2mue 1
. 1 . 215 . 1 1 13 ARG HH12 H 5.332 -4.324 -4.394 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HH12 . . . . . . . . . rr_2mue 1
. 1 . 216 . 1 1 13 ARG HH21 H 5.570 -2.271 -7.166 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HH21 . . . . . . . . . rr_2mue 1
. 1 . 217 . 1 1 13 ARG HH22 H 5.987 -3.872 -6.373 . . . 1.0 . . . . . . . . . . . . A . 13 ARG HH22 . . . . . . . . . rr_2mue 1
. 1 . 218 . 1 1 13 ARG N N 3.446 0.079 0.703 . . . 1.0 . . . . . . . . . . . . A . 13 ARG N . . . . . . . . . rr_2mue 1
. 1 . 219 . 1 1 13 ARG NE N 4.263 -1.383 -5.317 . . . 1.0 . . . . . . . . . . . . A . 13 ARG NE . . . . . . . . . rr_2mue 1
. 1 . 220 . 1 1 13 ARG NH1 N 4.806 -3.450 -4.301 . . . 1.0 . . . . . . . . . . . . A . 13 ARG NH1 . . . . . . . . . rr_2mue 1
. 1 . 221 . 1 1 13 ARG NH2 N 5.541 -2.949 -6.396 . . . 1.0 . . . . . . . . . . . . A . 13 ARG NH2 . . . . . . . . . rr_2mue 1
. 1 . 222 . 1 1 13 ARG O O 6.586 1.038 -0.103 . . . 1.0 . . . . . . . . . . . . A . 13 ARG O . . . . . . . . . rr_2mue 1
. 1 . 223 . 1 1 14 SER C C 6.673 3.783 0.533 . . . 1.0 . . . . . . . . . . . . A . 14 SER C . . . . . . . . . rr_2mue 1
. 1 . 224 . 1 1 14 SER CA C 5.706 3.724 -0.676 . . . 1.0 . . . . . . . . . . . . A . 14 SER CA . . . . . . . . . rr_2mue 1
. 1 . 225 . 1 1 14 SER CB C 4.820 4.982 -0.840 . . . 1.0 . . . . . . . . . . . . A . 14 SER CB . . . . . . . . . rr_2mue 1
. 1 . 226 . 1 1 14 SER H H 3.897 2.454 -0.926 . . . 1.0 . . . . . . . . . . . . A . 14 SER H . . . . . . . . . rr_2mue 1
. 1 . 227 . 1 1 14 SER HA H 6.344 3.656 -1.566 . . . 1.0 . . . . . . . . . . . . A . 14 SER HA . . . . . . . . . rr_2mue 1
. 1 . 228 . 1 1 14 SER HB2 H 4.096 4.962 -0.023 . . . 1.0 . . . . . . . . . . . . A . 14 SER HB2 . . . . . . . . . rr_2mue 1
. 1 . 229 . 1 1 14 SER HB3 H 5.357 5.962 -0.761 . . . 1.0 . . . . . . . . . . . . A . 14 SER HB3 . . . . . . . . . rr_2mue 1
. 1 . 230 . 1 1 14 SER HG H 3.623 4.136 -2.087 . . . 1.0 . . . . . . . . . . . . A . 14 SER HG . . . . . . . . . rr_2mue 1
. 1 . 231 . 1 1 14 SER N N 4.896 2.463 -0.695 . . . 1.0 . . . . . . . . . . . . A . 14 SER N . . . . . . . . . rr_2mue 1
. 1 . 232 . 1 1 14 SER O O 7.869 3.867 0.248 . . . 1.0 . . . . . . . . . . . . A . 14 SER O . . . . . . . . . rr_2mue 1
. 1 . 233 . 1 1 14 SER OG O 4.122 4.957 -2.081 . . . 1.0 . . . . . . . . . . . . A . 14 SER OG . . . . . . . . . rr_2mue 1
. 1 . 234 . 1 1 15 LEU C C 8.153 2.527 2.962 . . . 1.0 . . . . . . . . . . . . A . 15 LEU C . . . . . . . . . rr_2mue 1
. 1 . 235 . 1 1 15 LEU CA C 6.973 3.554 3.050 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CA . . . . . . . . . rr_2mue 1
. 1 . 236 . 1 1 15 LEU CB C 6.092 3.322 4.312 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CB . . . . . . . . . rr_2mue 1
. 1 . 237 . 1 1 15 LEU CD1 C 4.188 4.033 5.848 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD1 . . . . . . . . . rr_2mue 1
. 1 . 238 . 1 1 15 LEU CD2 C 5.960 5.727 5.255 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CD2 . . . . . . . . . rr_2mue 1
. 1 . 239 . 1 1 15 LEU CG C 5.173 4.496 4.756 . . . 1.0 . . . . . . . . . . . . A . 15 LEU CG . . . . . . . . . rr_2mue 1
. 1 . 240 . 1 1 15 LEU H H 5.130 3.688 1.790 . . . 1.0 . . . . . . . . . . . . A . 15 LEU H . . . . . . . . . rr_2mue 1
. 1 . 241 . 1 1 15 LEU HA H 7.453 4.535 3.149 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HA . . . . . . . . . rr_2mue 1
. 1 . 242 . 1 1 15 LEU HB2 H 5.482 2.412 4.148 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HB2 . . . . . . . . . rr_2mue 1
. 1 . 243 . 1 1 15 LEU HB3 H 6.744 3.061 5.169 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HB3 . . . . . . . . . rr_2mue 1
. 1 . 244 . 1 1 15 LEU HD11 H 3.576 3.175 5.512 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD11 . . . . . . . . . rr_2mue 1
. 1 . 245 . 1 1 15 LEU HD12 H 4.708 3.718 6.772 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD12 . . . . . . . . . rr_2mue 1
. 1 . 246 . 1 1 15 LEU HD13 H 3.480 4.835 6.127 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD13 . . . . . . . . . rr_2mue 1
. 1 . 247 . 1 1 15 LEU HD21 H 5.284 6.547 5.563 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD21 . . . . . . . . . rr_2mue 1
. 1 . 248 . 1 1 15 LEU HD22 H 6.600 5.486 6.125 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD22 . . . . . . . . . rr_2mue 1
. 1 . 249 . 1 1 15 LEU HD23 H 6.616 6.142 4.469 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HD23 . . . . . . . . . rr_2mue 1
. 1 . 250 . 1 1 15 LEU HG H 4.570 4.817 3.886 . . . 1.0 . . . . . . . . . . . . A . 15 LEU HG . . . . . . . . . rr_2mue 1
. 1 . 251 . 1 1 15 LEU N N 6.157 3.595 1.786 . . . 1.0 . . . . . . . . . . . . A . 15 LEU N . . . . . . . . . rr_2mue 1
. 1 . 252 . 1 1 15 LEU O O 9.294 2.921 3.223 . . . 1.0 . . . . . . . . . . . . A . 15 LEU O . . . . . . . . . rr_2mue 1
. 1 . 253 . 1 1 16 LYS C C 9.808 0.445 1.083 . . . 1.0 . . . . . . . . . . . . A . 16 LYS C . . . . . . . . . rr_2mue 1
. 1 . 254 . 1 1 16 LYS CA C 8.968 0.203 2.418 . . . 1.0 . . . . . . . . . . . . A . 16 LYS CA . . . . . . . . . rr_2mue 1
. 1 . 255 . 1 1 16 LYS CB C 8.361 -1.227 2.576 . . . 1.0 . . . . . . . . . . . . A . 16 LYS CB . . . . . . . . . rr_2mue 1
. 1 . 256 . 1 1 16 LYS CD C 10.327 -2.531 3.770 . . . 1.0 . . . . . . . . . . . . A . 16 LYS CD . . . . . . . . . rr_2mue 1
. 1 . 257 . 1 1 16 LYS CE C 11.678 -1.833 3.520 . . . 1.0 . . . . . . . . . . . . A . 16 LYS CE . . . . . . . . . rr_2mue 1
. 1 . 258 . 1 1 16 LYS CG C 9.319 -2.448 2.599 . . . 1.0 . . . . . . . . . . . . A . 16 LYS CG . . . . . . . . . rr_2mue 1
. 1 . 259 . 1 1 16 LYS H H 6.915 1.008 2.531 . . . 1.0 . . . . . . . . . . . . A . 16 LYS H . . . . . . . . . rr_2mue 1
. 1 . 260 . 1 1 16 LYS HA H 9.657 0.281 3.238 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HA . . . . . . . . . rr_2mue 1
. 1 . 261 . 1 1 16 LYS HB2 H 7.804 -1.304 3.532 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HB2 . . . . . . . . . rr_2mue 1
. 1 . 262 . 1 1 16 LYS HB3 H 7.603 -1.385 1.786 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HB3 . . . . . . . . . rr_2mue 1
. 1 . 263 . 1 1 16 LYS HD2 H 9.857 -2.152 4.698 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HD2 . . . . . . . . . rr_2mue 1
. 1 . 264 . 1 1 16 LYS HD3 H 10.523 -3.603 3.967 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HD3 . . . . . . . . . rr_2mue 1
. 1 . 265 . 1 1 16 LYS HE2 H 12.155 -2.236 2.606 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HE2 . . . . . . . . . rr_2mue 1
. 1 . 266 . 1 1 16 LYS HE3 H 11.542 -0.752 3.343 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HE3 . . . . . . . . . rr_2mue 1
. 1 . 267 . 1 1 16 LYS HG2 H 8.679 -3.346 2.663 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HG2 . . . . . . . . . rr_2mue 1
. 1 . 268 . 1 1 16 LYS HG3 H 9.847 -2.557 1.636 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HG3 . . . . . . . . . rr_2mue 1
. 1 . 269 . 1 1 16 LYS HZ1 H 13.478 -1.517 4.480 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HZ1 . . . . . . . . . rr_2mue 1
. 1 . 270 . 1 1 16 LYS HZ2 H 12.202 -1.581 5.500 . . . 1.0 . . . . . . . . . . . . A . 16 LYS HZ2 . . . . . . . . . rr_2mue 1
. 1 . 271 . 1 1 16 LYS N N 7.899 1.239 2.608 . . . 1.0 . . . . . . . . . . . . A . 16 LYS N . . . . . . . . . rr_2mue 1
. 1 . 272 . 1 1 16 LYS NZ N 12.597 -2.013 4.658 . . . 1.0 . . . . . . . . . . . . A . 16 LYS NZ . . . . . . . . . rr_2mue 1
. 1 . 273 . 1 1 16 LYS O O 10.610 -0.396 0.672 . . . 1.0 . . . . . . . . . . . . A . 16 LYS O . . . . . . . . . rr_2mue 1
. 1 . 274 . 1 1 17 LYS C C 9.750 1.217 -1.910 . . . 1.0 . . . . . . . . . . . . A . 17 LYS C . . . . . . . . . rr_2mue 1
. 1 . 275 . 1 1 17 LYS CA C 10.293 2.121 -0.807 . . . 1.0 . . . . . . . . . . . . A . 17 LYS CA . . . . . . . . . rr_2mue 1
. 1 . 276 . 1 1 17 LYS CB C 11.817 2.322 -0.702 . . . 1.0 . . . . . . . . . . . . A . 17 LYS CB . . . . . . . . . rr_2mue 1
. 1 . 277 . 1 1 17 LYS CD C 11.655 4.531 0.741 . . . 1.0 . . . . . . . . . . . . A . 17 LYS CD . . . . . . . . . rr_2mue 1
. 1 . 278 . 1 1 17 LYS CE C 11.861 5.568 -0.381 . . . 1.0 . . . . . . . . . . . . A . 17 LYS CE . . . . . . . . . rr_2mue 1
. 1 . 279 . 1 1 17 LYS CG C 12.341 3.169 0.488 . . . 1.0 . . . . . . . . . . . . A . 17 LYS CG . . . . . . . . . rr_2mue 1
. 1 . 280 . 1 1 17 LYS H H 8.799 2.124 0.775 . . . 1.0 . . . . . . . . . . . . A . 17 LYS H . . . . . . . . . rr_2mue 1
. 1 . 281 . 1 1 17 LYS HA H 9.890 3.117 -1.010 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HA . . . . . . . . . rr_2mue 1
. 1 . 282 . 1 1 17 LYS HB2 H 12.288 1.330 -0.656 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HB2 . . . . . . . . . rr_2mue 1
. 1 . 283 . 1 1 17 LYS HB3 H 12.138 2.787 -1.649 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HB3 . . . . . . . . . rr_2mue 1
. 1 . 284 . 1 1 17 LYS HD2 H 10.573 4.360 0.918 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HD2 . . . . . . . . . rr_2mue 1
. 1 . 285 . 1 1 17 LYS HD3 H 12.044 4.941 1.692 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HD3 . . . . . . . . . rr_2mue 1
. 1 . 286 . 1 1 17 LYS HE2 H 12.940 5.750 -0.544 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HE2 . . . . . . . . . rr_2mue 1
. 1 . 287 . 1 1 17 LYS HE3 H 11.462 5.190 -1.339 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HE3 . . . . . . . . . rr_2mue 1
. 1 . 288 . 1 1 17 LYS HG2 H 12.230 2.565 1.407 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HG2 . . . . . . . . . rr_2mue 1
. 1 . 289 . 1 1 17 LYS HG3 H 13.431 3.316 0.376 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HG3 . . . . . . . . . rr_2mue 1
. 1 . 290 . 1 1 17 LYS HZ1 H 11.608 7.248 0.791 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HZ1 . . . . . . . . . rr_2mue 1
. 1 . 291 . 1 1 17 LYS HZ2 H 11.379 7.530 -0.802 . . . 1.0 . . . . . . . . . . . . A . 17 LYS HZ2 . . . . . . . . . rr_2mue 1
. 1 . 292 . 1 1 17 LYS N N 9.647 1.639 0.445 . . . 1.0 . . . . . . . . . . . . A . 17 LYS N . . . . . . . . . rr_2mue 1
. 1 . 293 . 1 1 17 LYS NZ N 11.200 6.846 -0.060 . . . 1.0 . . . . . . . . . . . . A . 17 LYS NZ . . . . . . . . . rr_2mue 1
. 1 . 294 . 1 1 17 LYS O O 10.464 0.336 -2.382 . . . 1.0 . . . . . . . . . . . . A . 17 LYS O . . . . . . . . . rr_2mue 1
. 1 . 295 . 1 1 18 GLN C C 7.806 -0.938 -3.033 . . . 1.0 . . . . . . . . . . . . A . 18 GLN C . . . . . . . . . rr_2mue 1
. 1 . 296 . 1 1 18 GLN CA C 7.740 0.631 -3.308 . . . 1.0 . . . . . . . . . . . . A . 18 GLN CA . . . . . . . . . rr_2mue 1
. 1 . 297 . 1 1 18 GLN CB C 7.965 1.188 -4.748 . . . 1.0 . . . . . . . . . . . . A . 18 GLN CB . . . . . . . . . rr_2mue 1
. 1 . 298 . 1 1 18 GLN CD C 10.273 0.159 -5.403 . . . 1.0 . . . . . . . . . . . . A . 18 GLN CD . . . . . . . . . rr_2mue 1
. 1 . 299 . 1 1 18 GLN CG C 8.812 0.423 -5.781 . . . 1.0 . . . . . . . . . . . . A . 18 GLN CG . . . . . . . . . rr_2mue 1
. 1 . 300 . 1 1 18 GLN H H 8.051 2.287 -1.831 . . . 1.0 . . . . . . . . . . . . A . 18 GLN H . . . . . . . . . rr_2mue 1
. 1 . 301 . 1 1 18 GLN HA H 6.690 0.843 -3.106 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HA . . . . . . . . . rr_2mue 1
. 1 . 302 . 1 1 18 GLN HB2 H 6.965 1.296 -5.209 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HB2 . . . . . . . . . rr_2mue 1
. 1 . 303 . 1 1 18 GLN HB3 H 8.330 2.234 -4.705 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HB3 . . . . . . . . . rr_2mue 1
. 1 . 304 . 1 1 18 GLN HE21 H 9.773 -1.643 -4.732 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HE21 . . . . . . . . . rr_2mue 1
. 1 . 305 . 1 1 18 GLN HE22 H 11.370 -0.972 -4.266 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HE22 . . . . . . . . . rr_2mue 1
. 1 . 306 . 1 1 18 GLN HG2 H 8.293 -0.514 -6.044 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HG2 . . . . . . . . . rr_2mue 1
. 1 . 307 . 1 1 18 GLN HG3 H 8.807 1.027 -6.702 . . . 1.0 . . . . . . . . . . . . A . 18 GLN HG3 . . . . . . . . . rr_2mue 1
. 1 . 308 . 1 1 18 GLN N N 8.465 1.445 -2.276 . . . 1.0 . . . . . . . . . . . . A . 18 GLN N . . . . . . . . . rr_2mue 1
. 1 . 309 . 1 1 18 GLN NE2 N 10.577 -1.030 -4.907 . . . 1.0 . . . . . . . . . . . . A . 18 GLN NE2 . . . . . . . . . rr_2mue 1
. 1 . 310 . 1 1 18 GLN O O 7.679 -1.767 -3.936 . . . 1.0 . . . . . . . . . . . . A . 18 GLN O . . . . . . . . . rr_2mue 1
. 1 . 311 . 1 1 18 GLN OE1 O 11.131 1.036 -5.505 . . . 1.0 . . . . . . . . . . . . A . 18 GLN OE1 . . . . . . . . . rr_2mue 1
. 1 . 312 . 1 1 19 LEU C C 9.193 -3.462 -1.843 . . . 1.0 . . . . . . . . . . . . A . 19 LEU C . . . . . . . . . rr_2mue 1
. 1 . 313 . 1 1 19 LEU CA C 8.057 -2.658 -1.154 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CA . . . . . . . . . rr_2mue 1
. 1 . 314 . 1 1 19 LEU CB C 6.651 -3.236 -0.876 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CB . . . . . . . . . rr_2mue 1
. 1 . 315 . 1 1 19 LEU CD1 C 7.273 -5.120 0.761 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CD1 . . . . . . . . . rr_2mue 1
. 1 . 316 . 1 1 19 LEU CD2 C 5.015 -5.101 -0.384 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CD2 . . . . . . . . . rr_2mue 1
. 1 . 317 . 1 1 19 LEU CG C 6.505 -4.738 -0.520 . . . 1.0 . . . . . . . . . . . . A . 19 LEU CG . . . . . . . . . rr_2mue 1
. 1 . 318 . 1 1 19 LEU H H 7.957 -0.524 -1.085 . . . 1.0 . . . . . . . . . . . . A . 19 LEU H . . . . . . . . . rr_2mue 1
. 1 . 319 . 1 1 19 LEU HA H 8.436 -2.492 -0.129 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HA . . . . . . . . . rr_2mue 1
. 1 . 320 . 1 1 19 LEU HB2 H 6.253 -2.643 -0.021 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HB2 . . . . . . . . . rr_2mue 1
. 1 . 321 . 1 1 19 LEU HB3 H 5.991 -2.985 -1.719 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HB3 . . . . . . . . . rr_2mue 1
. 1 . 322 . 1 1 19 LEU HD11 H 6.921 -4.544 1.637 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD11 . . . . . . . . . rr_2mue 1
. 1 . 323 . 1 1 19 LEU HD12 H 8.356 -4.926 0.658 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD12 . . . . . . . . . rr_2mue 1
. 1 . 324 . 1 1 19 LEU HD13 H 7.164 -6.193 1.002 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD13 . . . . . . . . . rr_2mue 1
. 1 . 325 . 1 1 19 LEU HD21 H 4.457 -4.870 -1.311 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD21 . . . . . . . . . rr_2mue 1
. 1 . 326 . 1 1 19 LEU HD22 H 4.872 -6.178 -0.183 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD22 . . . . . . . . . rr_2mue 1
. 1 . 327 . 1 1 19 LEU HD23 H 4.526 -4.542 0.435 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HD23 . . . . . . . . . rr_2mue 1
. 1 . 328 . 1 1 19 LEU HG H 6.908 -5.341 -1.354 . . . 1.0 . . . . . . . . . . . . A . 19 LEU HG . . . . . . . . . rr_2mue 1
. 1 . 329 . 1 1 19 LEU N N 7.946 -1.305 -1.730 . . . 1.0 . . . . . . . . . . . . A . 19 LEU N . . . . . . . . . rr_2mue 1
. 1 . 330 . 1 1 19 LEU O O 8.958 -4.425 -2.578 . . . 1.0 . . . . . . . . . . . . A . 19 LEU O . . . . . . . . . rr_2mue 1
. 1 . 331 . 1 1 20 GLU C C 11.810 -5.152 -1.710 . . . 1.0 . . . . . . . . . . . . A . 20 GLU C . . . . . . . . . rr_2mue 1
. 1 . 332 . 1 1 20 GLU CA C 11.689 -3.639 -2.078 . . . 1.0 . . . . . . . . . . . . A . 20 GLU CA . . . . . . . . . rr_2mue 1
. 1 . 333 . 1 1 20 GLU CB C 12.967 -2.925 -1.541 . . . 1.0 . . . . . . . . . . . . A . 20 GLU CB . . . . . . . . . rr_2mue 1
. 1 . 334 . 1 1 20 GLU CD C 14.430 -0.840 -1.258 . . . 1.0 . . . . . . . . . . . . A . 20 GLU CD . . . . . . . . . rr_2mue 1
. 1 . 335 . 1 1 20 GLU CG C 13.123 -1.412 -1.813 . . . 1.0 . . . . . . . . . . . . A . 20 GLU CG . . . . . . . . . rr_2mue 1
. 1 . 336 . 1 1 20 GLU H H 10.396 -2.012 -1.234 . . . 1.0 . . . . . . . . . . . . A . 20 GLU H . . . . . . . . . rr_2mue 1
. 1 . 337 . 1 1 20 GLU HA H 11.670 -3.537 -3.182 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HA . . . . . . . . . rr_2mue 1
. 1 . 338 . 1 1 20 GLU HB2 H 13.041 -3.086 -0.447 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HB2 . . . . . . . . . rr_2mue 1
. 1 . 339 . 1 1 20 GLU HB3 H 13.855 -3.435 -1.963 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HB3 . . . . . . . . . rr_2mue 1
. 1 . 340 . 1 1 20 GLU HE2 H 15.186 -1.354 -2.977 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HE2 . . . . . . . . . rr_2mue 1
. 1 . 341 . 1 1 20 GLU HG2 H 13.052 -1.178 -2.892 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HG2 . . . . . . . . . rr_2mue 1
. 1 . 342 . 1 1 20 GLU HG3 H 12.289 -0.879 -1.330 . . . 1.0 . . . . . . . . . . . . A . 20 GLU HG3 . . . . . . . . . rr_2mue 1
. 1 . 343 . 1 1 20 GLU N N 10.438 -3.001 -1.562 . . . 1.0 . . . . . . . . . . . . A . 20 GLU N . . . . . . . . . rr_2mue 1
. 1 . 344 . 1 1 20 GLU O O 11.692 -5.555 -0.551 . . . 1.0 . . . . . . . . . . . . A . 20 GLU O . . . . . . . . . rr_2mue 1
. 1 . 345 . 1 1 20 GLU OE1 O 14.531 -0.347 -0.135 . . . 1.0 . . . . . . . . . . . . A . 20 GLU OE1 . . . . . . . . . rr_2mue 1
. 1 . 346 . 1 1 20 GLU OE2 O 15.463 -0.941 -2.155 . . . 1.0 . . . . . . . . . . . . A . 20 GLU OE2 . . . . . . . . . rr_2mue 1
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_framecode global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID rr_2mue
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2mue.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 2 stereochemistry prochirality "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 3 stereochemistry chirality "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 4 distance "hydrogen bond" simple 0 rr_2mue 1
1 2mue.mr . . unknown 5 distance NOE simple 0 rr_2mue 1
1 2mue.mr . . "MR format" 6 comment "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 7 "dihedral angle" "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_2mue 1
stop_
save_
save_constraint_statistics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Sf_framecode constraint_statistics
_Constraint_stat_list.Entry_ID rr_2mue
_Constraint_stat_list.ID 1
loop_
_Constraint_file.ID
_Constraint_file.Constraint_filename
_Constraint_file.Software_ID
_Constraint_file.Software_label
_Constraint_file.Software_name
_Constraint_file.Block_ID
_Constraint_file.Constraint_type
_Constraint_file.Constraint_subtype
_Constraint_file.Constraint_subsubtype
_Constraint_file.Constraint_number
_Constraint_file.Entry_ID
_Constraint_file.Constraint_stat_list_ID
1 2mue.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 2 stereochemistry prochirality "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 3 stereochemistry chirality "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 4 distance "hydrogen bond" simple 0 rr_2mue 1
1 2mue.mr . . unknown 5 distance NOE simple 0 rr_2mue 1
1 2mue.mr . . "MR format" 6 comment "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . unknown 7 "dihedral angle" "Not applicable" "Not applicable" 0 rr_2mue 1
1 2mue.mr . . "MR format" 8 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_2mue 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_framecode MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_2mue
_Org_constr_file_comment.ID 1
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 1
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "*HEADER CELL INVASION 08-SEP-14 2MUE *TITLE STRUCTURE IMMUNOGENICITY AND PROTECTIVITY RELATIONSHIP FOR THE 1585 *TITLE 2 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MEROZOITE SURFACE PROTEIN 1; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: 1585 MALARIAL PEPTIDE (UNP RESIDUES 1282-1301); *COMPND 5 SYNONYM: MEROZOITE SURFACE ANTIGENS, PMMSA, P195; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1 *KEYWDS MALARIA, IMMUNOGENICITY, CELL INVASION *EXPDTA SOLUTION NMR *NUMMDL 1 *AUTHOR F.ESPEJO, M.CUBILLOS, L.SALAZAR, F.GUZMAN, M.URQUIZA, M.OCAMPO, *AUTHOR 2 Y.SILVA, R.RODRIGUEZ, E.LIOY, M.PATARROYO *REVDAT 1 08-OCT-14 2MUE 0"
save_
save_MR_file_comment_6
_Org_constr_file_comment.Sf_framecode MR_file_comment_6
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_2mue
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 6
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment
;#mixing_times
3.000000E+02 !
;
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 12:27:40 PM GMT (wattos1)