NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
310799 |
1s4a   |
6105 | cing | 3-converted-DOCR | STAR | entry | full |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1s4a
# This DOCR archive file contains, for PDB entry <1s4a>:
#
# - 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, minor 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_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID rr_1s4a
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1s4a"
_Entry.NMR_STAR_version 3.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype solution
_Entry.Details "Contains the remediated restraint lists and coordinates for PDB entry 1s4a"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1s4a
_Assembly.ID 1
_Assembly.Name 1s4a
_Assembly.Number_of_components 2
_Assembly.Organic_ligands 0
_Assembly.Metal_ions 0
_Assembly.Non_standard_bonds no
_Assembly.Paramagnetic no
_Assembly.Thiol_state "not present"
_Assembly.Molecular_mass 939.2866
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 "HCO D Nle L Nle 3 D MeNle L Nle D Nle L Nle OMe" 1 $HCO__D_Nle_L_Nle_3_D_MeNle_L_Nle_D_Nle_L_Nle_OMe A . no . . . . . . rr_1s4a 1
2 "HCO D Nle L Nle 3 D MeNle L Nle D Nle L Nle OMe" 1 $HCO__D_Nle_L_Nle_3_D_MeNle_L_Nle_D_Nle_L_Nle_OMe B . no . . . . . . rr_1s4a 1
stop_
save_
save_HCO__D_Nle_L_Nle_3_D_MeNle_L_Nle_D_Nle_L_Nle_OMe
_Entity.Sf_category entity
_Entity.Sf_framecode HCO__D_Nle_L_Nle_3_D_MeNle_L_Nle_D_Nle_L_Nle_OMe
_Entity.Entry_ID rr_1s4a
_Entity.ID 1
_Entity.Name HCO__D_Nle_L_Nle_3_D_MeNle_L_Nle_D_Nle_L_Nle_OMe
_Entity.Type polymer
_Entity.Polymer_type polypeptide(L)
_Entity.Polymer_strand_ID A,B
_Entity.Polymer_seq_one_letter_code XXXX
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer yes
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Number_of_monomers 4
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
_Entity.Formula_weight 469.6433
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 . NLE . rr_1s4a 1
2 . NLE . rr_1s4a 1
3 . NLE . rr_1s4a 1
4 . NLE . rr_1s4a 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
. NLE 1 1 rr_1s4a 1
. NLE 2 2 rr_1s4a 1
. NLE 3 3 rr_1s4a 1
. NLE 4 4 rr_1s4a 1
stop_
save_
save_chem_comp_NLE_1
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NLE_1
_Chem_comp.Entry_ID rr_1s4a
_Chem_comp.ID NLE
_Chem_comp.Name NORLEUCINE
_Chem_comp.Type "L-peptide NH3 amino terminus"
_Chem_comp.PDB_code NLE
_Chem_comp.Std_deriv_one_letter_code L
_Chem_comp.Std_deriv_three_letter_code Leu
_Chem_comp.Std_deriv_PDB_code LEU
_Chem_comp.Std_deriv_chem_comp_name LEUCINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C6 H12 N O"
_Chem_comp.Formula_weight 114.1669
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
L-norleucine name rr_1s4a NLE
stop_
save_
save_chem_comp_NLE_1_2
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NLE_1_2
_Chem_comp.Entry_ID rr_1s4a
_Chem_comp.ID NLE
_Chem_comp.Name NORLEUCINE
_Chem_comp.Type "L-peptide linking"
_Chem_comp.PDB_code NLE
_Chem_comp.Std_deriv_one_letter_code L
_Chem_comp.Std_deriv_three_letter_code Leu
_Chem_comp.Std_deriv_PDB_code LEU
_Chem_comp.Std_deriv_chem_comp_name LEUCINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C6 H11 N O"
_Chem_comp.Formula_weight 113.159
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
L-norleucine name rr_1s4a NLE
stop_
save_
save_chem_comp_NLE_1_2_3
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_NLE_1_2_3
_Chem_comp.Entry_ID rr_1s4a
_Chem_comp.ID NLE
_Chem_comp.Name NORLEUCINE
_Chem_comp.Type "L-peptide COOH carboxy terminus"
_Chem_comp.PDB_code NLE
_Chem_comp.Std_deriv_one_letter_code L
_Chem_comp.Std_deriv_three_letter_code Leu
_Chem_comp.Std_deriv_PDB_code LEU
_Chem_comp.Std_deriv_chem_comp_name LEUCINE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C6 H11 N O2"
_Chem_comp.Formula_weight 129.1584
loop_
_Chem_comp_common_name.Name
_Chem_comp_common_name.Type
_Chem_comp_common_name.Entry_ID
_Chem_comp_common_name.Comp_ID
L-norleucine name rr_1s4a NLE
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_1s4a
_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 5
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_1s4a
_Conformer_family_coord_set.ID 1
loop_
_Conformer_family_refinement.Refine_method
_Conformer_family_refinement.Refine_details
_Conformer_family_refinement.Entry_ID
_Conformer_family_refinement.Conformer_family_coord_set_ID
1 . rr_1s4a 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_1s4a 1
stop_
loop_
_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_atom_name
_Atom_site.PDB_ins_code
_Atom_site.PDB_model_num
_Atom_site.PDB_residue_name
_Atom_site.PDB_residue_no
_Atom_site.PDB_strand_id
_Atom_site.Auth_asym_ID
_Atom_site.Auth_chain_ID
_Atom_site.Auth_entity_assembly_ID
_Atom_site.Auth_seq_ID
_Atom_site.Auth_comp_ID
_Atom_site.Auth_atom_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 NLE C C 35.208 8.871 4.381 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG C . . rr_1s4a 1
1 . 2 . 1 1 1 NLE CA C 36.051 7.749 4.995 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CA . . rr_1s4a 1
1 . 3 . 1 1 1 NLE CB C 37.363 7.531 4.228 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CB . . rr_1s4a 1
1 . 4 . 1 1 1 NLE CD C 39.365 5.978 3.960 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CD . . rr_1s4a 1
1 . 5 . 1 1 1 NLE CE C 40.355 7.118 3.709 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CE . . rr_1s4a 1
1 . 6 . 1 1 1 NLE CG C 38.197 6.407 4.858 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CG . . rr_1s4a 1
1 . 7 . 1 1 1 NLE H1 H 36.277 7.874 8.364 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG H1 . . rr_1s4a 1
1 . 8 . 1 1 1 NLE HA H 35.460 6.833 4.942 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HA . . rr_1s4a 1
1 . 9 . 1 1 1 NLE HB2 H 37.123 7.261 3.199 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB2 . . rr_1s4a 1
1 . 10 . 1 1 1 NLE HB3 H 37.934 8.460 4.225 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB3 . . rr_1s4a 1
1 . 11 . 1 1 1 NLE HD2 H 39.893 5.160 4.451 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD2 . . rr_1s4a 1
1 . 12 . 1 1 1 NLE HD3 H 38.980 5.617 3.005 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD3 . . rr_1s4a 1
1 . 13 . 1 1 1 NLE HE1 H 40.694 7.534 4.659 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE1 . . rr_1s4a 1
1 . 14 . 1 1 1 NLE HE2 H 41.217 6.733 3.163 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE2 . . rr_1s4a 1
1 . 15 . 1 1 1 NLE HE3 H 39.889 7.902 3.113 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE3 . . rr_1s4a 1
1 . 16 . 1 1 1 NLE HG2 H 38.588 6.733 5.823 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG2 . . rr_1s4a 1
1 . 17 . 1 1 1 NLE HG3 H 37.556 5.539 5.020 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG3 . . rr_1s4a 1
1 . 18 . 1 1 1 NLE N N 36.339 8.087 6.380 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG N . . rr_1s4a 1
1 . 19 . 1 1 1 NLE O O 35.423 9.289 3.243 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG O . . rr_1s4a 1
1 . 20 . 1 1 2 NLE C C 32.581 11.103 5.747 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE C . . rr_1s4a 1
1 . 21 . 1 1 2 NLE CA C 33.193 10.254 4.640 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CA . . rr_1s4a 1
1 . 22 . 1 1 2 NLE CB C 32.141 9.439 3.869 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CB . . rr_1s4a 1
1 . 23 . 1 1 2 NLE CD C 30.551 7.452 3.923 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CD . . rr_1s4a 1
1 . 24 . 1 1 2 NLE CE C 29.328 8.192 3.373 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CE . . rr_1s4a 1
1 . 25 . 1 1 2 NLE CG C 31.483 8.356 4.739 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CG . . rr_1s4a 1
1 . 26 . 1 1 2 NLE H H 34.184 9.106 6.109 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE H . . rr_1s4a 1
1 . 27 . 1 1 2 NLE HA H 33.641 10.962 3.965 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HA . . rr_1s4a 1
1 . 28 . 1 1 2 NLE HB2 H 31.380 10.118 3.484 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB2 . . rr_1s4a 1
1 . 29 . 1 1 2 NLE HB3 H 32.625 8.960 3.017 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB3 . . rr_1s4a 1
1 . 30 . 1 1 2 NLE HD2 H 31.105 7.003 3.097 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD2 . . rr_1s4a 1
1 . 31 . 1 1 2 NLE HD3 H 30.195 6.653 4.572 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD3 . . rr_1s4a 1
1 . 32 . 1 1 2 NLE HE1 H 29.627 8.949 2.649 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE1 . . rr_1s4a 1
1 . 33 . 1 1 2 NLE HE2 H 28.672 7.478 2.875 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE2 . . rr_1s4a 1
1 . 34 . 1 1 2 NLE HE3 H 28.780 8.662 4.189 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE3 . . rr_1s4a 1
1 . 35 . 1 1 2 NLE HG2 H 32.255 7.724 5.182 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG2 . . rr_1s4a 1
1 . 36 . 1 1 2 NLE HG3 H 30.921 8.819 5.548 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG3 . . rr_1s4a 1
1 . 37 . 1 1 2 NLE N N 34.229 9.368 5.137 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE N . . rr_1s4a 1
1 . 38 . 1 1 2 NLE O O 32.871 10.909 6.925 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE O . . rr_1s4a 1
1 . 39 . 1 1 3 NLE C C 31.525 14.305 6.112 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE C . . rr_1s4a 1
1 . 40 . 1 1 3 NLE CA C 30.944 12.900 6.213 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CA . . rr_1s4a 1
1 . 41 . 1 1 3 NLE CB C 29.482 12.870 5.754 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CB . . rr_1s4a 1
1 . 42 . 1 1 3 NLE CD C 27.460 11.379 5.317 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CD . . rr_1s4a 1
1 . 43 . 1 1 3 NLE CE C 27.314 11.729 3.832 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CE . . rr_1s4a 1
1 . 44 . 1 1 3 NLE CG C 28.914 11.448 5.801 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CG . . rr_1s4a 1
1 . 45 . 1 1 3 NLE H H 31.590 12.170 4.344 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE H . . rr_1s4a 1
1 . 46 . 1 1 3 NLE HA H 30.990 12.560 7.250 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HA . . rr_1s4a 1
1 . 47 . 1 1 3 NLE HB2 H 28.900 13.508 6.418 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB2 . . rr_1s4a 1
1 . 48 . 1 1 3 NLE HB3 H 29.422 13.257 4.737 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB3 . . rr_1s4a 1
1 . 49 . 1 1 3 NLE HD2 H 27.100 10.360 5.462 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD2 . . rr_1s4a 1
1 . 50 . 1 1 3 NLE HD3 H 26.841 12.052 5.911 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD3 . . rr_1s4a 1
1 . 51 . 1 1 3 NLE HE1 H 26.294 11.516 3.513 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE1 . . rr_1s4a 1
1 . 52 . 1 1 3 NLE HE2 H 27.513 12.787 3.663 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE2 . . rr_1s4a 1
1 . 53 . 1 1 3 NLE HE3 H 28.004 11.130 3.236 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE3 . . rr_1s4a 1
1 . 54 . 1 1 3 NLE HG2 H 29.528 10.772 5.204 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG2 . . rr_1s4a 1
1 . 55 . 1 1 3 NLE HG3 H 28.947 11.121 6.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG3 . . rr_1s4a 1
1 . 56 . 1 1 3 NLE N N 31.722 12.038 5.344 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE N . . rr_1s4a 1
1 . 57 . 1 1 3 NLE O O 31.114 15.090 5.256 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE O . . rr_1s4a 1
1 . 58 . 1 1 4 NLE C C 34.470 15.679 6.077 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE C . . rr_1s4a 1
1 . 59 . 1 1 4 NLE CA C 33.201 15.894 6.907 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CA . . rr_1s4a 1
1 . 60 . 1 1 4 NLE CB C 33.527 16.425 8.309 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CB . . rr_1s4a 1
1 . 61 . 1 1 4 NLE CD C 32.530 17.249 10.509 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CD . . rr_1s4a 1
1 . 62 . 1 1 4 NLE CE C 32.852 18.740 10.363 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CE . . rr_1s4a 1
1 . 63 . 1 1 4 NLE CG C 32.258 16.570 9.160 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CG . . rr_1s4a 1
1 . 64 . 1 1 4 NLE H H 32.826 13.927 7.638 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE H . . rr_1s4a 1
1 . 65 . 1 1 4 NLE HA H 32.567 16.647 6.446 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HA . . rr_1s4a 1
1 . 66 . 1 1 4 NLE HB2 H 34.238 15.771 8.813 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB2 . . rr_1s4a 1
1 . 67 . 1 1 4 NLE HB3 H 33.995 17.401 8.185 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB3 . . rr_1s4a 1
1 . 68 . 1 1 4 NLE HD2 H 31.634 17.155 11.124 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD2 . . rr_1s4a 1
1 . 69 . 1 1 4 NLE HD3 H 33.354 16.749 11.018 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD3 . . rr_1s4a 1
1 . 70 . 1 1 4 NLE HE1 H 32.061 19.241 9.804 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE1 . . rr_1s4a 1
1 . 71 . 1 1 4 NLE HE2 H 32.923 19.189 11.354 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE2 . . rr_1s4a 1
1 . 72 . 1 1 4 NLE HE3 H 33.803 18.884 9.851 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE3 . . rr_1s4a 1
1 . 73 . 1 1 4 NLE HG2 H 31.510 17.145 8.612 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG2 . . rr_1s4a 1
1 . 74 . 1 1 4 NLE HG3 H 31.852 15.576 9.356 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG3 . . rr_1s4a 1
1 . 75 . 1 1 4 NLE N N 32.500 14.618 6.962 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE N . . rr_1s4a 1
1 . 76 . 1 1 4 NLE O O 34.893 14.543 5.889 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE O . . rr_1s4a 1
1 . 77 . 2 1 1 NLE C C 33.821 19.788 4.591 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG C . . rr_1s4a 1
1 . 78 . 2 1 1 NLE CA C 34.340 21.197 4.262 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CA . . rr_1s4a 1
1 . 79 . 2 1 1 NLE CB C 34.869 21.950 5.495 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CB . . rr_1s4a 1
1 . 80 . 2 1 1 NLE CD C 34.311 23.134 7.643 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CD . . rr_1s4a 1
1 . 81 . 2 1 1 NLE CE C 33.189 23.556 8.593 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CE . . rr_1s4a 1
1 . 82 . 2 1 1 NLE CG C 33.738 22.379 6.440 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CG . . rr_1s4a 1
1 . 83 . 2 1 1 NLE H1 H 36.093 20.917 1.390 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG H1 . . rr_1s4a 1
1 . 84 . 2 1 1 NLE HA H 33.507 21.773 3.854 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HA . . rr_1s4a 1
1 . 85 . 2 1 1 NLE HB2 H 35.582 21.320 6.030 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB2 . . rr_1s4a 1
1 . 86 . 2 1 1 NLE HB3 H 35.384 22.852 5.161 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB3 . . rr_1s4a 1
1 . 87 . 2 1 1 NLE HD2 H 35.009 22.489 8.180 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD2 . . rr_1s4a 1
1 . 88 . 2 1 1 NLE HD3 H 34.842 24.023 7.300 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD3 . . rr_1s4a 1
1 . 89 . 2 1 1 NLE HE1 H 33.614 24.094 9.442 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE1 . . rr_1s4a 1
1 . 90 . 2 1 1 NLE HE2 H 32.486 24.209 8.074 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE2 . . rr_1s4a 1
1 . 91 . 2 1 1 NLE HE3 H 32.660 22.676 8.960 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE3 . . rr_1s4a 1
1 . 92 . 2 1 1 NLE HG2 H 33.046 23.030 5.904 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG2 . . rr_1s4a 1
1 . 93 . 2 1 1 NLE HG3 H 33.194 21.506 6.801 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG3 . . rr_1s4a 1
1 . 94 . 2 1 1 NLE N N 35.387 21.140 3.254 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG N . . rr_1s4a 1
1 . 95 . 2 1 1 NLE O O 33.893 19.325 5.730 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG O . . rr_1s4a 1
1 . 96 . 2 1 2 NLE C C 32.272 17.111 2.488 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE C . . rr_1s4a 1
1 . 97 . 2 1 2 NLE CA C 32.431 17.922 3.771 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CA . . rr_1s4a 1
1 . 98 . 2 1 2 NLE CB C 31.085 18.350 4.382 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CB . . rr_1s4a 1
1 . 99 . 2 1 2 NLE CD C 29.157 20.000 4.235 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CD . . rr_1s4a 1
1 . 100 . 2 1 2 NLE CE C 29.574 20.945 5.367 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CE . . rr_1s4a 1
1 . 101 . 2 1 2 NLE CG C 30.355 19.380 3.507 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CG . . rr_1s4a 1
1 . 102 . 2 1 2 NLE H H 33.398 19.459 2.658 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE H . . rr_1s4a 1
1 . 103 . 2 1 2 NLE HA H 32.924 17.250 4.455 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HA . . rr_1s4a 1
1 . 104 . 2 1 2 NLE HB2 H 30.437 17.486 4.525 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB2 . . rr_1s4a 1
1 . 105 . 2 1 2 NLE HB3 H 31.287 18.775 5.363 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB3 . . rr_1s4a 1
1 . 106 . 2 1 2 NLE HD2 H 28.589 20.584 3.511 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD2 . . rr_1s4a 1
1 . 107 . 2 1 2 NLE HD3 H 28.511 19.213 4.628 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD3 . . rr_1s4a 1
1 . 108 . 2 1 2 NLE HE1 H 30.032 20.395 6.188 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE1 . . rr_1s4a 1
1 . 109 . 2 1 2 NLE HE2 H 30.277 21.689 4.993 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE2 . . rr_1s4a 1
1 . 110 . 2 1 2 NLE HE3 H 28.690 21.456 5.749 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE3 . . rr_1s4a 1
1 . 111 . 2 1 2 NLE HG2 H 31.027 20.177 3.182 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG2 . . rr_1s4a 1
1 . 112 . 2 1 2 NLE HG3 H 29.989 18.871 2.617 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG3 . . rr_1s4a 1
1 . 113 . 2 1 2 NLE N N 33.262 19.103 3.595 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE N . . rr_1s4a 1
1 . 114 . 2 1 2 NLE O O 32.747 17.511 1.427 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE O . . rr_1s4a 1
1 . 115 . 2 1 3 NLE C C 32.120 13.729 1.909 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE C . . rr_1s4a 1
1 . 116 . 2 1 3 NLE CA C 31.349 14.999 1.553 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CA . . rr_1s4a 1
1 . 117 . 2 1 3 NLE CB C 29.842 14.728 1.441 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CB . . rr_1s4a 1
1 . 118 . 2 1 3 NLE CD C 27.565 15.761 0.948 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CD . . rr_1s4a 1
1 . 119 . 2 1 3 NLE CE C 27.143 14.706 -0.079 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CE . . rr_1s4a 1
1 . 120 . 2 1 3 NLE CG C 29.082 15.979 0.981 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CG . . rr_1s4a 1
1 . 121 . 2 1 3 NLE H H 31.256 15.720 3.536 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE H . . rr_1s4a 1
1 . 122 . 2 1 3 NLE HA H 31.702 15.373 0.591 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HA . . rr_1s4a 1
1 . 123 . 2 1 3 NLE HB2 H 29.698 13.928 0.715 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB2 . . rr_1s4a 1
1 . 124 . 2 1 3 NLE HB3 H 29.455 14.400 2.407 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB3 . . rr_1s4a 1
1 . 125 . 2 1 3 NLE HD2 H 27.214 15.463 1.938 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD2 . . rr_1s4a 1
1 . 126 . 2 1 3 NLE HD3 H 27.090 16.707 0.684 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD3 . . rr_1s4a 1
1 . 127 . 2 1 3 NLE HE1 H 27.488 13.717 0.222 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE1 . . rr_1s4a 1
1 . 128 . 2 1 3 NLE HE2 H 26.054 14.685 -0.145 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE2 . . rr_1s4a 1
1 . 129 . 2 1 3 NLE HE3 H 27.552 14.953 -1.059 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE3 . . rr_1s4a 1
1 . 130 . 2 1 3 NLE HG2 H 29.282 16.793 1.678 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG2 . . rr_1s4a 1
1 . 131 . 2 1 3 NLE HG3 H 29.430 16.276 -0.009 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG3 . . rr_1s4a 1
1 . 132 . 2 1 3 NLE N N 31.602 15.963 2.612 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE N . . rr_1s4a 1
1 . 133 . 2 1 3 NLE O O 31.621 12.870 2.638 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE O . . rr_1s4a 1
1 . 134 . 2 1 4 NLE C C 35.183 13.037 2.863 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE C . . rr_1s4a 1
1 . 135 . 2 1 4 NLE CA C 34.266 12.544 1.736 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CA . . rr_1s4a 1
1 . 136 . 2 1 4 NLE CB C 35.080 12.133 0.501 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CB . . rr_1s4a 1
1 . 137 . 2 1 4 NLE CD C 34.992 11.185 -1.829 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CD . . rr_1s4a 1
1 . 138 . 2 1 4 NLE CE C 34.092 10.881 -3.029 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CE . . rr_1s4a 1
1 . 139 . 2 1 4 NLE CG C 34.168 11.769 -0.678 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CG . . rr_1s4a 1
1 . 140 . 2 1 4 NLE H H 33.720 14.369 0.830 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE H . . rr_1s4a 1
1 . 141 . 2 1 4 NLE HA H 33.700 11.665 2.030 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HA . . rr_1s4a 1
1 . 142 . 2 1 4 NLE HB2 H 35.754 12.938 0.208 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB2 . . rr_1s4a 1
1 . 143 . 2 1 4 NLE HB3 H 35.683 11.263 0.766 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB3 . . rr_1s4a 1
1 . 144 . 2 1 4 NLE HD2 H 35.758 11.898 -2.132 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD2 . . rr_1s4a 1
1 . 145 . 2 1 4 NLE HD3 H 35.476 10.263 -1.502 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD3 . . rr_1s4a 1
1 . 146 . 2 1 4 NLE HE1 H 33.617 11.798 -3.380 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE1 . . rr_1s4a 1
1 . 147 . 2 1 4 NLE HE2 H 34.693 10.461 -3.837 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE2 . . rr_1s4a 1
1 . 148 . 2 1 4 NLE HE3 H 33.324 10.162 -2.746 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE3 . . rr_1s4a 1
1 . 149 . 2 1 4 NLE HG2 H 33.433 11.032 -0.354 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG2 . . rr_1s4a 1
1 . 150 . 2 1 4 NLE HG3 H 33.648 12.662 -1.027 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG3 . . rr_1s4a 1
1 . 151 . 2 1 4 NLE N N 33.351 13.627 1.416 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE N . . rr_1s4a 1
1 . 152 . 2 1 4 NLE O O 35.297 14.241 3.074 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE O . . rr_1s4a 1
2 . 153 . 1 1 1 NLE C C 37.018 9.598 4.312 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG C . . rr_1s4a 1
2 . 154 . 1 1 1 NLE CA C 38.029 8.840 5.177 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CA . . rr_1s4a 1
2 . 155 . 1 1 1 NLE CB C 39.455 9.401 5.053 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CB . . rr_1s4a 1
2 . 156 . 1 1 1 NLE CD C 40.647 7.225 5.658 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CD . . rr_1s4a 1
2 . 157 . 1 1 1 NLE CE C 41.762 6.625 6.519 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CE . . rr_1s4a 1
2 . 158 . 1 1 1 NLE CG C 40.473 8.715 5.976 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CG . . rr_1s4a 1
2 . 159 . 1 1 1 NLE H1 H 36.751 8.255 8.240 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG H1 . . rr_1s4a 1
2 . 160 . 1 1 1 NLE HA H 38.023 7.805 4.834 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HA . . rr_1s4a 1
2 . 161 . 1 1 1 NLE HB2 H 39.787 9.300 4.019 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB2 . . rr_1s4a 1
2 . 162 . 1 1 1 NLE HB3 H 39.442 10.462 5.303 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB3 . . rr_1s4a 1
2 . 163 . 1 1 1 NLE HD2 H 39.724 6.685 5.867 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD2 . . rr_1s4a 1
2 . 164 . 1 1 1 NLE HD3 H 40.904 7.102 4.605 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD3 . . rr_1s4a 1
2 . 165 . 1 1 1 NLE HE1 H 41.513 6.733 7.575 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE1 . . rr_1s4a 1
2 . 166 . 1 1 1 NLE HE2 H 41.870 5.566 6.285 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE2 . . rr_1s4a 1
2 . 167 . 1 1 1 NLE HE3 H 42.706 7.132 6.315 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE3 . . rr_1s4a 1
2 . 168 . 1 1 1 NLE HG2 H 41.433 9.214 5.843 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG2 . . rr_1s4a 1
2 . 169 . 1 1 1 NLE HG3 H 40.170 8.833 7.017 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG3 . . rr_1s4a 1
2 . 170 . 1 1 1 NLE N N 37.569 8.933 6.552 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG N . . rr_1s4a 1
2 . 171 . 1 1 1 NLE O O 37.376 10.375 3.426 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG O . . rr_1s4a 1
2 . 172 . 1 1 2 NLE C C 33.469 10.373 4.615 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE C . . rr_1s4a 1
2 . 173 . 1 1 2 NLE CA C 34.624 9.832 3.765 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CA . . rr_1s4a 1
2 . 174 . 1 1 2 NLE CB C 34.186 8.704 2.822 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CB . . rr_1s4a 1
2 . 175 . 1 1 2 NLE CD C 33.184 6.375 2.638 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CD . . rr_1s4a 1
2 . 176 . 1 1 2 NLE CE C 34.273 5.798 1.728 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CE . . rr_1s4a 1
2 . 177 . 1 1 2 NLE CG C 33.720 7.456 3.585 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CG . . rr_1s4a 1
2 . 178 . 1 1 2 NLE H H 35.500 8.822 5.398 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE H . . rr_1s4a 1
2 . 179 . 1 1 2 NLE HA H 34.996 10.629 3.141 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HA . . rr_1s4a 1
2 . 180 . 1 1 2 NLE HB2 H 33.381 9.062 2.180 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB2 . . rr_1s4a 1
2 . 181 . 1 1 2 NLE HB3 H 35.036 8.445 2.191 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB3 . . rr_1s4a 1
2 . 182 . 1 1 2 NLE HD2 H 32.771 5.565 3.240 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD2 . . rr_1s4a 1
2 . 183 . 1 1 2 NLE HD3 H 32.383 6.788 2.024 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD3 . . rr_1s4a 1
2 . 184 . 1 1 2 NLE HE1 H 35.109 5.438 2.327 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE1 . . rr_1s4a 1
2 . 185 . 1 1 2 NLE HE2 H 33.859 4.966 1.158 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE2 . . rr_1s4a 1
2 . 186 . 1 1 2 NLE HE3 H 34.627 6.552 1.026 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE3 . . rr_1s4a 1
2 . 187 . 1 1 2 NLE HG2 H 34.535 7.050 4.186 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG2 . . rr_1s4a 1
2 . 188 . 1 1 2 NLE HG3 H 32.912 7.738 4.257 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG3 . . rr_1s4a 1
2 . 189 . 1 1 2 NLE N N 35.730 9.368 4.581 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE N . . rr_1s4a 1
2 . 190 . 1 1 2 NLE O O 33.418 10.135 5.823 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE O . . rr_1s4a 1
2 . 191 . 1 1 3 NLE C C 31.290 13.076 4.630 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE C . . rr_1s4a 1
2 . 192 . 1 1 3 NLE CA C 31.288 11.546 4.572 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CA . . rr_1s4a 1
2 . 193 . 1 1 3 NLE CB C 30.114 11.028 3.724 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CB . . rr_1s4a 1
2 . 194 . 1 1 3 NLE CD C 29.029 9.090 2.560 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CD . . rr_1s4a 1
2 . 195 . 1 1 3 NLE CE C 29.206 7.645 2.087 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CE . . rr_1s4a 1
2 . 196 . 1 1 3 NLE CG C 30.182 9.517 3.472 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CG . . rr_1s4a 1
2 . 197 . 1 1 3 NLE H H 32.636 11.307 2.990 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE H . . rr_1s4a 1
2 . 198 . 1 1 3 NLE HA H 31.172 11.159 5.586 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HA . . rr_1s4a 1
2 . 199 . 1 1 3 NLE HB2 H 29.182 11.268 4.236 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB2 . . rr_1s4a 1
2 . 200 . 1 1 3 NLE HB3 H 30.117 11.531 2.756 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB3 . . rr_1s4a 1
2 . 201 . 1 1 3 NLE HD2 H 28.091 9.192 3.105 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD2 . . rr_1s4a 1
2 . 202 . 1 1 3 NLE HD3 H 28.996 9.735 1.680 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD3 . . rr_1s4a 1
2 . 203 . 1 1 3 NLE HE1 H 29.318 6.973 2.937 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE1 . . rr_1s4a 1
2 . 204 . 1 1 3 NLE HE2 H 28.333 7.344 1.507 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE2 . . rr_1s4a 1
2 . 205 . 1 1 3 NLE HE3 H 30.091 7.571 1.455 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE3 . . rr_1s4a 1
2 . 206 . 1 1 3 NLE HG2 H 31.122 9.251 2.989 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG2 . . rr_1s4a 1
2 . 207 . 1 1 3 NLE HG3 H 30.111 8.996 4.424 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG3 . . rr_1s4a 1
2 . 208 . 1 1 3 NLE N N 32.531 11.079 3.974 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE N . . rr_1s4a 1
2 . 209 . 1 1 3 NLE O O 30.571 13.737 3.877 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE O . . rr_1s4a 1
2 . 210 . 1 1 4 NLE C C 33.466 15.643 6.187 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE C . . rr_1s4a 1
2 . 211 . 1 1 4 NLE CA C 32.149 15.113 5.629 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CA . . rr_1s4a 1
2 . 212 . 1 1 4 NLE CB C 30.942 15.650 6.418 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CB . . rr_1s4a 1
2 . 213 . 1 1 4 NLE CD C 29.586 15.536 8.572 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CD . . rr_1s4a 1
2 . 214 . 1 1 4 NLE CE C 29.740 17.009 8.964 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CE . . rr_1s4a 1
2 . 215 . 1 1 4 NLE CG C 30.800 15.001 7.803 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CG . . rr_1s4a 1
2 . 216 . 1 1 4 NLE H H 32.671 13.090 6.141 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE H . . rr_1s4a 1
2 . 217 . 1 1 4 NLE HA H 32.110 15.486 4.612 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HA . . rr_1s4a 1
2 . 218 . 1 1 4 NLE HB2 H 31.066 16.726 6.533 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB2 . . rr_1s4a 1
2 . 219 . 1 1 4 NLE HB3 H 30.030 15.468 5.850 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB3 . . rr_1s4a 1
2 . 220 . 1 1 4 NLE HD2 H 28.684 15.410 7.972 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD2 . . rr_1s4a 1
2 . 221 . 1 1 4 NLE HD3 H 29.476 14.949 9.486 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD3 . . rr_1s4a 1
2 . 222 . 1 1 4 NLE HE1 H 30.675 17.156 9.504 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE1 . . rr_1s4a 1
2 . 223 . 1 1 4 NLE HE2 H 29.727 17.647 8.081 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE2 . . rr_1s4a 1
2 . 224 . 1 1 4 NLE HE3 H 28.910 17.297 9.610 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE3 . . rr_1s4a 1
2 . 225 . 1 1 4 NLE HG2 H 30.668 13.926 7.681 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG2 . . rr_1s4a 1
2 . 226 . 1 1 4 NLE HG3 H 31.702 15.173 8.393 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG3 . . rr_1s4a 1
2 . 227 . 1 1 4 NLE N N 32.095 13.660 5.518 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE N . . rr_1s4a 1
2 . 228 . 1 1 4 NLE O O 34.023 15.099 7.131 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE O . . rr_1s4a 1
2 . 229 . 2 1 1 NLE C C 32.102 19.684 4.619 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG C . . rr_1s4a 1
2 . 230 . 2 1 1 NLE CA C 32.758 21.067 4.604 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CA . . rr_1s4a 1
2 . 231 . 2 1 1 NLE CB C 33.134 21.561 6.009 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CB . . rr_1s4a 1
2 . 232 . 2 1 1 NLE CD C 34.010 23.476 7.386 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CD . . rr_1s4a 1
2 . 233 . 2 1 1 NLE CE C 34.598 24.889 7.347 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CE . . rr_1s4a 1
2 . 234 . 2 1 1 NLE CG C 33.714 22.980 5.967 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CG . . rr_1s4a 1
2 . 235 . 2 1 1 NLE H1 H 35.020 21.463 2.127 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG H1 . . rr_1s4a 1
2 . 236 . 2 1 1 NLE HA H 32.020 21.761 4.198 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HA . . rr_1s4a 1
2 . 237 . 2 1 1 NLE HB2 H 32.239 21.563 6.634 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB2 . . rr_1s4a 1
2 . 238 . 2 1 1 NLE HB3 H 33.868 20.888 6.450 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB3 . . rr_1s4a 1
2 . 239 . 2 1 1 NLE HD2 H 33.089 23.489 7.969 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD2 . . rr_1s4a 1
2 . 240 . 2 1 1 NLE HD3 H 34.725 22.805 7.865 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD3 . . rr_1s4a 1
2 . 241 . 2 1 1 NLE HE1 H 35.528 24.890 6.778 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE1 . . rr_1s4a 1
2 . 242 . 2 1 1 NLE HE2 H 33.889 25.574 6.879 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE2 . . rr_1s4a 1
2 . 243 . 2 1 1 NLE HE3 H 34.801 25.226 8.363 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE3 . . rr_1s4a 1
2 . 244 . 2 1 1 NLE HG2 H 34.640 22.984 5.391 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG2 . . rr_1s4a 1
2 . 245 . 2 1 1 NLE HG3 H 32.997 23.650 5.490 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG3 . . rr_1s4a 1
2 . 246 . 2 1 1 NLE N N 33.949 21.032 3.768 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG N . . rr_1s4a 1
2 . 247 . 2 1 1 NLE O O 31.783 19.149 5.678 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG O . . rr_1s4a 1
2 . 248 . 2 1 2 NLE C C 31.714 17.026 2.107 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE C . . rr_1s4a 1
2 . 249 . 2 1 2 NLE CA C 31.135 17.872 3.248 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CA . . rr_1s4a 1
2 . 250 . 2 1 2 NLE CB C 29.655 18.210 3.015 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CB . . rr_1s4a 1
2 . 251 . 2 1 2 NLE CD C 27.962 19.515 1.638 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CD . . rr_1s4a 1
2 . 252 . 2 1 2 NLE CE C 27.022 18.337 1.364 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CE . . rr_1s4a 1
2 . 253 . 2 1 2 NLE CG C 29.430 19.094 1.780 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CG . . rr_1s4a 1
2 . 254 . 2 1 2 NLE H H 32.264 19.545 2.605 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE H . . rr_1s4a 1
2 . 255 . 2 1 2 NLE HA H 31.169 17.296 4.165 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HA . . rr_1s4a 1
2 . 256 . 2 1 2 NLE HB2 H 29.104 17.277 2.906 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB2 . . rr_1s4a 1
2 . 257 . 2 1 2 NLE HB3 H 29.275 18.730 3.895 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB3 . . rr_1s4a 1
2 . 258 . 2 1 2 NLE HD2 H 27.640 20.036 2.540 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD2 . . rr_1s4a 1
2 . 259 . 2 1 2 NLE HD3 H 27.885 20.202 0.797 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD3 . . rr_1s4a 1
2 . 260 . 2 1 2 NLE HE1 H 26.016 18.718 1.187 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE1 . . rr_1s4a 1
2 . 261 . 2 1 2 NLE HE2 H 27.353 17.796 0.478 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE2 . . rr_1s4a 1
2 . 262 . 2 1 2 NLE HE3 H 26.989 17.660 2.217 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE3 . . rr_1s4a 1
2 . 263 . 2 1 2 NLE HG2 H 30.032 20.001 1.866 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG2 . . rr_1s4a 1
2 . 264 . 2 1 2 NLE HG3 H 29.741 18.564 0.881 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG3 . . rr_1s4a 1
2 . 265 . 2 1 2 NLE N N 31.894 19.102 3.435 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE N . . rr_1s4a 1
2 . 266 . 2 1 2 NLE O O 32.526 17.517 1.324 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE O . . rr_1s4a 1
2 . 267 . 2 1 3 NLE C C 32.534 13.785 1.333 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE C . . rr_1s4a 1
2 . 268 . 2 1 3 NLE CA C 31.576 14.884 0.878 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CA . . rr_1s4a 1
2 . 269 . 2 1 3 NLE CB C 30.266 14.292 0.343 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CB . . rr_1s4a 1
2 . 270 . 2 1 3 NLE CD C 27.962 14.834 -0.593 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CD . . rr_1s4a 1
2 . 271 . 2 1 3 NLE CE C 28.033 13.754 -1.678 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CE . . rr_1s4a 1
2 . 272 . 2 1 3 NLE CG C 29.342 15.382 -0.210 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CG . . rr_1s4a 1
2 . 273 . 2 1 3 NLE H H 30.698 15.366 2.731 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE H . . rr_1s4a 1
2 . 274 . 2 1 3 NLE HA H 32.049 15.432 0.062 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HA . . rr_1s4a 1
2 . 275 . 2 1 3 NLE HB2 H 30.520 13.600 -0.459 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB2 . . rr_1s4a 1
2 . 276 . 2 1 3 NLE HB3 H 29.757 13.746 1.139 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB3 . . rr_1s4a 1
2 . 277 . 2 1 3 NLE HD2 H 27.474 14.422 0.292 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD2 . . rr_1s4a 1
2 . 278 . 2 1 3 NLE HD3 H 27.355 15.659 -0.968 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD3 . . rr_1s4a 1
2 . 279 . 2 1 3 NLE HE1 H 28.590 14.123 -2.539 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE1 . . rr_1s4a 1
2 . 280 . 2 1 3 NLE HE2 H 28.514 12.856 -1.292 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE2 . . rr_1s4a 1
2 . 281 . 2 1 3 NLE HE3 H 27.022 13.496 -1.994 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE3 . . rr_1s4a 1
2 . 282 . 2 1 3 NLE HG2 H 29.199 16.158 0.541 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG2 . . rr_1s4a 1
2 . 283 . 2 1 3 NLE HG3 H 29.814 15.828 -1.084 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG3 . . rr_1s4a 1
2 . 284 . 2 1 3 NLE N N 31.281 15.766 2.001 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE N . . rr_1s4a 1
2 . 285 . 2 1 3 NLE O O 32.136 12.640 1.550 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE O . . rr_1s4a 1
2 . 286 . 2 1 4 NLE C C 35.376 13.771 3.304 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE C . . rr_1s4a 1
2 . 287 . 2 1 4 NLE CA C 34.831 13.229 1.982 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CA . . rr_1s4a 1
2 . 288 . 2 1 4 NLE CB C 35.933 13.007 0.933 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CB . . rr_1s4a 1
2 . 289 . 2 1 4 NLE CD C 34.870 10.993 -0.219 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CD . . rr_1s4a 1
2 . 290 . 2 1 4 NLE CE C 34.511 10.398 -1.582 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CE . . rr_1s4a 1
2 . 291 . 2 1 4 NLE CG C 35.405 12.421 -0.385 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CG . . rr_1s4a 1
2 . 292 . 2 1 4 NLE H H 34.104 15.093 1.299 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE H . . rr_1s4a 1
2 . 293 . 2 1 4 NLE HA H 34.370 12.280 2.192 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HA . . rr_1s4a 1
2 . 294 . 2 1 4 NLE HB2 H 36.427 13.953 0.716 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB2 . . rr_1s4a 1
2 . 295 . 2 1 4 NLE HB3 H 36.684 12.325 1.334 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB3 . . rr_1s4a 1
2 . 296 . 2 1 4 NLE HD2 H 35.630 10.368 0.253 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD2 . . rr_1s4a 1
2 . 297 . 2 1 4 NLE HD3 H 33.973 10.994 0.399 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD3 . . rr_1s4a 1
2 . 298 . 2 1 4 NLE HE1 H 33.746 11.008 -2.063 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE1 . . rr_1s4a 1
2 . 299 . 2 1 4 NLE HE2 H 35.396 10.359 -2.218 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE2 . . rr_1s4a 1
2 . 300 . 2 1 4 NLE HE3 H 34.126 9.387 -1.447 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE3 . . rr_1s4a 1
2 . 301 . 2 1 4 NLE HG2 H 34.621 13.059 -0.792 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG2 . . rr_1s4a 1
2 . 302 . 2 1 4 NLE HG3 H 36.233 12.400 -1.095 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG3 . . rr_1s4a 1
2 . 303 . 2 1 4 NLE N N 33.808 14.137 1.490 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE N . . rr_1s4a 1
2 . 304 . 2 1 4 NLE O O 34.974 14.845 3.741 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE O . . rr_1s4a 1
3 . 305 . 1 1 1 NLE C C 36.438 9.335 4.427 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG C . . rr_1s4a 1
3 . 306 . 1 1 1 NLE CA C 37.373 8.410 5.214 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CA . . rr_1s4a 1
3 . 307 . 1 1 1 NLE CB C 38.844 8.613 4.814 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CB . . rr_1s4a 1
3 . 308 . 1 1 1 NLE CD C 39.609 6.279 5.511 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CD . . rr_1s4a 1
3 . 309 . 1 1 1 NLE CE C 40.696 5.508 6.264 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CE . . rr_1s4a 1
3 . 310 . 1 1 1 NLE CG C 39.836 7.790 5.650 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CG . . rr_1s4a 1
3 . 311 . 1 1 1 NLE H1 H 36.622 8.290 8.505 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG H1 . . rr_1s4a 1
3 . 312 . 1 1 1 NLE HA H 37.079 7.388 4.975 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HA . . rr_1s4a 1
3 . 313 . 1 1 1 NLE HB2 H 38.965 8.349 3.762 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB2 . . rr_1s4a 1
3 . 314 . 1 1 1 NLE HB3 H 39.098 9.668 4.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB3 . . rr_1s4a 1
3 . 315 . 1 1 1 NLE HD2 H 38.641 6.004 5.929 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD2 . . rr_1s4a 1
3 . 316 . 1 1 1 NLE HD3 H 39.637 5.999 4.458 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD3 . . rr_1s4a 1
3 . 317 . 1 1 1 NLE HE1 H 40.673 5.772 7.322 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE1 . . rr_1s4a 1
3 . 318 . 1 1 1 NLE HE2 H 40.518 4.437 6.161 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE2 . . rr_1s4a 1
3 . 319 . 1 1 1 NLE HE3 H 41.677 5.746 5.853 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE3 . . rr_1s4a 1
3 . 320 . 1 1 1 NLE HG2 H 40.842 8.025 5.302 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG2 . . rr_1s4a 1
3 . 321 . 1 1 1 NLE HG3 H 39.766 8.075 6.700 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG3 . . rr_1s4a 1
3 . 322 . 1 1 1 NLE N N 37.208 8.673 6.635 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG N . . rr_1s4a 1
3 . 323 . 1 1 1 NLE O O 36.781 9.828 3.352 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG O . . rr_1s4a 1
3 . 324 . 1 1 2 NLE C C 33.124 10.838 5.204 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE C . . rr_1s4a 1
3 . 325 . 1 1 2 NLE CA C 34.149 10.229 4.253 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CA . . rr_1s4a 1
3 . 326 . 1 1 2 NLE CB C 33.504 9.238 3.268 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CB . . rr_1s4a 1
3 . 327 . 1 1 2 NLE CD C 32.403 6.964 2.962 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CD . . rr_1s4a 1
3 . 328 . 1 1 2 NLE CE C 31.114 7.453 2.295 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CE . . rr_1s4a 1
3 . 329 . 1 1 2 NLE CG C 32.976 7.974 3.965 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CG . . rr_1s4a 1
3 . 330 . 1 1 2 NLE H H 35.069 9.283 5.907 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE H . . rr_1s4a 1
3 . 331 . 1 1 2 NLE HA H 34.545 11.062 3.693 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HA . . rr_1s4a 1
3 . 332 . 1 1 2 NLE HB2 H 32.690 9.741 2.748 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB2 . . rr_1s4a 1
3 . 333 . 1 1 2 NLE HB3 H 34.248 8.947 2.525 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB3 . . rr_1s4a 1
3 . 334 . 1 1 2 NLE HD2 H 33.148 6.742 2.197 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD2 . . rr_1s4a 1
3 . 335 . 1 1 2 NLE HD3 H 32.175 6.042 3.497 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD3 . . rr_1s4a 1
3 . 336 . 1 1 2 NLE HE1 H 31.304 8.328 1.675 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE1 . . rr_1s4a 1
3 . 337 . 1 1 2 NLE HE2 H 30.718 6.660 1.659 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE2 . . rr_1s4a 1
3 . 338 . 1 1 2 NLE HE3 H 30.371 7.696 3.054 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE3 . . rr_1s4a 1
3 . 339 . 1 1 2 NLE HG2 H 33.794 7.484 4.495 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG2 . . rr_1s4a 1
3 . 340 . 1 1 2 NLE HG3 H 32.208 8.236 4.693 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG3 . . rr_1s4a 1
3 . 341 . 1 1 2 NLE N N 35.240 9.581 4.961 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE N . . rr_1s4a 1
3 . 342 . 1 1 2 NLE O O 33.170 10.609 6.412 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE O . . rr_1s4a 1
3 . 343 . 1 1 3 NLE C C 31.345 13.748 5.328 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE C . . rr_1s4a 1
3 . 344 . 1 1 3 NLE CA C 31.083 12.244 5.314 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CA . . rr_1s4a 1
3 . 345 . 1 1 3 NLE CB C 29.783 11.919 4.570 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CB . . rr_1s4a 1
3 . 346 . 1 1 3 NLE CD C 28.331 10.053 3.636 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CD . . rr_1s4a 1
3 . 347 . 1 1 3 NLE CE C 27.021 10.756 4.003 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CE . . rr_1s4a 1
3 . 348 . 1 1 3 NLE CG C 29.480 10.417 4.585 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CG . . rr_1s4a 1
3 . 349 . 1 1 3 NLE H H 32.271 11.768 3.633 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE H . . rr_1s4a 1
3 . 350 . 1 1 3 NLE HA H 30.990 11.883 6.339 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HA . . rr_1s4a 1
3 . 351 . 1 1 3 NLE HB2 H 28.973 12.450 5.068 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB2 . . rr_1s4a 1
3 . 352 . 1 1 3 NLE HB3 H 29.856 12.262 3.538 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB3 . . rr_1s4a 1
3 . 353 . 1 1 3 NLE HD2 H 28.606 10.315 2.613 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD2 . . rr_1s4a 1
3 . 354 . 1 1 3 NLE HD3 H 28.171 8.975 3.684 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD3 . . rr_1s4a 1
3 . 355 . 1 1 3 NLE HE1 H 26.219 10.372 3.372 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE1 . . rr_1s4a 1
3 . 356 . 1 1 3 NLE HE2 H 26.772 10.566 5.047 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE2 . . rr_1s4a 1
3 . 357 . 1 1 3 NLE HE3 H 27.105 11.831 3.839 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE3 . . rr_1s4a 1
3 . 358 . 1 1 3 NLE HG2 H 30.363 9.857 4.276 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG2 . . rr_1s4a 1
3 . 359 . 1 1 3 NLE HG3 H 29.223 10.128 5.602 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG3 . . rr_1s4a 1
3 . 360 . 1 1 3 NLE N N 32.197 11.606 4.634 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE N . . rr_1s4a 1
3 . 361 . 1 1 3 NLE O O 30.952 14.461 4.405 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE O . . rr_1s4a 1
3 . 362 . 1 1 4 NLE C C 33.868 15.715 5.945 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE C . . rr_1s4a 1
3 . 363 . 1 1 4 NLE CA C 32.433 15.622 6.472 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CA . . rr_1s4a 1
3 . 364 . 1 1 4 NLE CB C 32.349 16.112 7.926 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CB . . rr_1s4a 1
3 . 365 . 1 1 4 NLE CD C 30.914 16.394 9.971 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CD . . rr_1s4a 1
3 . 366 . 1 1 4 NLE CE C 29.570 16.060 10.621 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CE . . rr_1s4a 1
3 . 367 . 1 1 4 NLE CG C 30.982 15.815 8.554 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CG . . rr_1s4a 1
3 . 368 . 1 1 4 NLE H H 32.354 13.594 7.091 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE H . . rr_1s4a 1
3 . 369 . 1 1 4 NLE HA H 31.757 16.252 5.900 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HA . . rr_1s4a 1
3 . 370 . 1 1 4 NLE HB2 H 33.132 15.651 8.526 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB2 . . rr_1s4a 1
3 . 371 . 1 1 4 NLE HB3 H 32.515 17.191 7.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB3 . . rr_1s4a 1
3 . 372 . 1 1 4 NLE HD2 H 31.717 15.971 10.577 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD2 . . rr_1s4a 1
3 . 373 . 1 1 4 NLE HD3 H 31.034 17.477 9.930 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD3 . . rr_1s4a 1
3 . 374 . 1 1 4 NLE HE1 H 29.537 16.483 11.626 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE1 . . rr_1s4a 1
3 . 375 . 1 1 4 NLE HE2 H 28.756 16.483 10.031 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE2 . . rr_1s4a 1
3 . 376 . 1 1 4 NLE HE3 H 29.445 14.979 10.687 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE3 . . rr_1s4a 1
3 . 377 . 1 1 4 NLE HG2 H 30.196 16.259 7.941 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG2 . . rr_1s4a 1
3 . 378 . 1 1 4 NLE HG3 H 30.826 14.737 8.609 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG3 . . rr_1s4a 1
3 . 379 . 1 1 4 NLE N N 32.031 14.227 6.362 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE N . . rr_1s4a 1
3 . 380 . 1 1 4 NLE O O 34.566 14.706 5.911 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE O . . rr_1s4a 1
3 . 381 . 2 1 1 NLE C C 32.774 19.581 4.255 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG C . . rr_1s4a 1
3 . 382 . 2 1 1 NLE CA C 33.274 21.017 4.063 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CA . . rr_1s4a 1
3 . 383 . 2 1 1 NLE CB C 33.946 21.564 5.331 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CB . . rr_1s4a 1
3 . 384 . 2 1 1 NLE CD C 34.973 23.620 6.427 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CD . . rr_1s4a 1
3 . 385 . 2 1 1 NLE CE C 36.170 22.870 7.019 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CE . . rr_1s4a 1
3 . 386 . 2 1 1 NLE CG C 34.475 22.989 5.120 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CG . . rr_1s4a 1
3 . 387 . 2 1 1 NLE H1 H 34.861 21.482 1.119 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG H1 . . rr_1s4a 1
3 . 388 . 2 1 1 NLE HA H 32.405 21.637 3.836 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HA . . rr_1s4a 1
3 . 389 . 2 1 1 NLE HB2 H 33.213 21.572 6.139 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB2 . . rr_1s4a 1
3 . 390 . 2 1 1 NLE HB3 H 34.767 20.904 5.610 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB3 . . rr_1s4a 1
3 . 391 . 2 1 1 NLE HD2 H 35.278 24.646 6.217 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD2 . . rr_1s4a 1
3 . 392 . 2 1 1 NLE HD3 H 34.162 23.643 7.157 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD3 . . rr_1s4a 1
3 . 393 . 2 1 1 NLE HE1 H 35.872 21.879 7.359 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE1 . . rr_1s4a 1
3 . 394 . 2 1 1 NLE HE2 H 36.959 22.776 6.272 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE2 . . rr_1s4a 1
3 . 395 . 2 1 1 NLE HE3 H 36.556 23.427 7.873 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE3 . . rr_1s4a 1
3 . 396 . 2 1 1 NLE HG2 H 35.291 22.980 4.397 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG2 . . rr_1s4a 1
3 . 397 . 2 1 1 NLE HG3 H 33.669 23.608 4.724 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG3 . . rr_1s4a 1
3 . 398 . 2 1 1 NLE N N 34.218 21.039 2.956 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG N . . rr_1s4a 1
3 . 399 . 2 1 1 NLE O O 32.519 19.139 5.376 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG O . . rr_1s4a 1
3 . 400 . 2 1 2 NLE C C 32.348 16.709 1.923 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE C . . rr_1s4a 1
3 . 401 . 2 1 2 NLE CA C 31.951 17.552 3.131 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CA . . rr_1s4a 1
3 . 402 . 2 1 2 NLE CB C 30.430 17.772 3.200 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CB . . rr_1s4a 1
3 . 403 . 2 1 2 NLE CD C 28.416 18.946 2.176 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CD . . rr_1s4a 1
3 . 404 . 2 1 2 NLE CE C 27.526 17.704 2.074 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CE . . rr_1s4a 1
3 . 405 . 2 1 2 NLE CG C 29.909 18.624 2.031 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CG . . rr_1s4a 1
3 . 406 . 2 1 2 NLE H H 32.992 19.184 2.286 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE H . . rr_1s4a 1
3 . 407 . 2 1 2 NLE HA H 32.256 16.979 3.994 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HA . . rr_1s4a 1
3 . 408 . 2 1 2 NLE HB2 H 29.935 16.801 3.198 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB2 . . rr_1s4a 1
3 . 409 . 2 1 2 NLE HB3 H 30.187 18.271 4.139 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB3 . . rr_1s4a 1
3 . 410 . 2 1 2 NLE HD2 H 28.239 19.445 3.129 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD2 . . rr_1s4a 1
3 . 411 . 2 1 2 NLE HD3 H 28.135 19.626 1.373 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD3 . . rr_1s4a 1
3 . 412 . 2 1 2 NLE HE1 H 26.480 18.013 2.094 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE1 . . rr_1s4a 1
3 . 413 . 2 1 2 NLE HE2 H 27.720 17.182 1.138 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE2 . . rr_1s4a 1
3 . 414 . 2 1 2 NLE HE3 H 27.703 17.030 2.912 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE3 . . rr_1s4a 1
3 . 415 . 2 1 2 NLE HG2 H 30.453 19.570 1.996 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG2 . . rr_1s4a 1
3 . 416 . 2 1 2 NLE HG3 H 30.075 18.105 1.088 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG3 . . rr_1s4a 1
3 . 417 . 2 1 2 NLE N N 32.630 18.836 3.158 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE N . . rr_1s4a 1
3 . 418 . 2 1 2 NLE O O 33.003 17.190 0.999 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE O . . rr_1s4a 1
3 . 419 . 2 1 3 NLE C C 33.100 13.430 1.394 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE C . . rr_1s4a 1
3 . 420 . 2 1 3 NLE CA C 32.096 14.463 0.895 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CA . . rr_1s4a 1
3 . 421 . 2 1 3 NLE CB C 30.738 13.819 0.591 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CB . . rr_1s4a 1
3 . 422 . 2 1 3 NLE CD C 28.322 14.290 -0.056 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CD . . rr_1s4a 1
3 . 423 . 2 1 3 NLE CE C 28.232 13.105 -1.020 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CE . . rr_1s4a 1
3 . 424 . 2 1 3 NLE CG C 29.745 14.854 0.055 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CG . . rr_1s4a 1
3 . 425 . 2 1 3 NLE H H 31.426 15.137 2.777 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE H . . rr_1s4a 1
3 . 426 . 2 1 3 NLE HA H 32.475 14.924 -0.019 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HA . . rr_1s4a 1
3 . 427 . 2 1 3 NLE HB2 H 30.887 13.034 -0.151 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB2 . . rr_1s4a 1
3 . 428 . 2 1 3 NLE HB3 H 30.334 13.373 1.500 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB3 . . rr_1s4a 1
3 . 429 . 2 1 3 NLE HD2 H 27.975 13.979 0.931 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD2 . . rr_1s4a 1
3 . 430 . 2 1 3 NLE HD3 H 27.664 15.081 -0.418 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD3 . . rr_1s4a 1
3 . 431 . 2 1 3 NLE HE1 H 28.774 12.246 -0.624 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE1 . . rr_1s4a 1
3 . 432 . 2 1 3 NLE HE2 H 27.185 12.824 -1.146 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE2 . . rr_1s4a 1
3 . 433 . 2 1 3 NLE HE3 H 28.643 13.378 -1.992 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE3 . . rr_1s4a 1
3 . 434 . 2 1 3 NLE HG2 H 29.715 15.719 0.720 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG2 . . rr_1s4a 1
3 . 435 . 2 1 3 NLE HG3 H 30.088 15.185 -0.922 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG3 . . rr_1s4a 1
3 . 436 . 2 1 3 NLE N N 31.922 15.448 1.947 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE N . . rr_1s4a 1
3 . 437 . 2 1 3 NLE O O 32.715 12.414 1.974 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE O . . rr_1s4a 1
3 . 438 . 2 1 4 NLE C C 35.921 13.441 3.030 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE C . . rr_1s4a 1
3 . 439 . 2 1 4 NLE CA C 35.456 12.845 1.698 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CA . . rr_1s4a 1
3 . 440 . 2 1 4 NLE CB C 36.619 12.744 0.700 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CB . . rr_1s4a 1
3 . 441 . 2 1 4 NLE CD C 37.291 12.185 -1.691 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CD . . rr_1s4a 1
3 . 442 . 2 1 4 NLE CE C 38.371 11.163 -1.324 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CE . . rr_1s4a 1
3 . 443 . 2 1 4 NLE CG C 36.149 12.232 -0.668 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CG . . rr_1s4a 1
3 . 444 . 2 1 4 NLE H H 34.657 14.570 0.731 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE H . . rr_1s4a 1
3 . 445 . 2 1 4 NLE HA H 35.092 11.830 1.829 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HA . . rr_1s4a 1
3 . 446 . 2 1 4 NLE HB2 H 37.108 13.709 0.584 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB2 . . rr_1s4a 1
3 . 447 . 2 1 4 NLE HB3 H 37.345 12.045 1.115 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB3 . . rr_1s4a 1
3 . 448 . 2 1 4 NLE HD2 H 36.871 11.907 -2.659 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD2 . . rr_1s4a 1
3 . 449 . 2 1 4 NLE HD3 H 37.743 13.174 -1.781 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD3 . . rr_1s4a 1
3 . 450 . 2 1 4 NLE HE1 H 39.086 11.088 -2.144 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE1 . . rr_1s4a 1
3 . 451 . 2 1 4 NLE HE2 H 38.905 11.473 -0.427 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE2 . . rr_1s4a 1
3 . 452 . 2 1 4 NLE HE3 H 37.919 10.184 -1.159 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE3 . . rr_1s4a 1
3 . 453 . 2 1 4 NLE HG2 H 35.714 11.238 -0.558 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG2 . . rr_1s4a 1
3 . 454 . 2 1 4 NLE HG3 H 35.383 12.903 -1.059 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG3 . . rr_1s4a 1
3 . 455 . 2 1 4 NLE N N 34.387 13.701 1.195 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE N . . rr_1s4a 1
3 . 456 . 2 1 4 NLE O O 35.692 14.621 3.277 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE O . . rr_1s4a 1
4 . 457 . 1 1 1 NLE C C 35.524 8.873 3.910 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG C . . rr_1s4a 1
4 . 458 . 1 1 1 NLE CA C 36.294 7.653 4.446 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CA . . rr_1s4a 1
4 . 459 . 1 1 1 NLE CB C 37.488 7.293 3.548 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CB . . rr_1s4a 1
4 . 460 . 1 1 1 NLE CD C 39.318 5.637 3.058 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CD . . rr_1s4a 1
4 . 461 . 1 1 1 NLE CE C 40.016 4.359 3.528 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CE . . rr_1s4a 1
4 . 462 . 1 1 1 NLE CG C 38.186 6.011 4.019 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CG . . rr_1s4a 1
4 . 463 . 1 1 1 NLE H1 H 36.531 7.998 7.802 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG H1 . . rr_1s4a 1
4 . 464 . 1 1 1 NLE HA H 35.602 6.808 4.433 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HA . . rr_1s4a 1
4 . 465 . 1 1 1 NLE HB2 H 37.124 7.140 2.530 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB2 . . rr_1s4a 1
4 . 466 . 1 1 1 NLE HB3 H 38.200 8.120 3.542 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB3 . . rr_1s4a 1
4 . 467 . 1 1 1 NLE HD2 H 38.912 5.475 2.058 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD2 . . rr_1s4a 1
4 . 468 . 1 1 1 NLE HD3 H 40.047 6.448 3.018 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD3 . . rr_1s4a 1
4 . 469 . 1 1 1 NLE HE1 H 40.817 4.105 2.832 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE1 . . rr_1s4a 1
4 . 470 . 1 1 1 NLE HE2 H 40.442 4.509 4.520 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE2 . . rr_1s4a 1
4 . 471 . 1 1 1 NLE HE3 H 39.302 3.535 3.563 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE3 . . rr_1s4a 1
4 . 472 . 1 1 1 NLE HG2 H 38.603 6.155 5.016 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG2 . . rr_1s4a 1
4 . 473 . 1 1 1 NLE HG3 H 37.460 5.197 4.053 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG3 . . rr_1s4a 1
4 . 474 . 1 1 1 NLE N N 36.759 7.856 5.811 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG N . . rr_1s4a 1
4 . 475 . 1 1 1 NLE O O 35.879 9.447 2.880 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG O . . rr_1s4a 1
4 . 476 . 1 1 2 NLE C C 32.575 10.781 5.183 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE C . . rr_1s4a 1
4 . 477 . 1 1 2 NLE CA C 33.430 10.170 4.076 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CA . . rr_1s4a 1
4 . 478 . 1 1 2 NLE CB C 32.589 9.460 2.999 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CB . . rr_1s4a 1
4 . 479 . 1 1 2 NLE CD C 31.194 7.404 2.425 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CD . . rr_1s4a 1
4 . 480 . 1 1 2 NLE CE C 29.997 8.158 1.837 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CE . . rr_1s4a 1
4 . 481 . 1 1 2 NLE CG C 31.899 8.196 3.534 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CG . . rr_1s4a 1
4 . 482 . 1 1 2 NLE H H 34.307 8.867 5.506 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE H . . rr_1s4a 1
4 . 483 . 1 1 2 NLE HA H 33.927 11.013 3.628 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HA . . rr_1s4a 1
4 . 484 . 1 1 2 NLE HB2 H 31.839 10.151 2.616 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB2 . . rr_1s4a 1
4 . 485 . 1 1 2 NLE HB3 H 33.241 9.181 2.171 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB3 . . rr_1s4a 1
4 . 486 . 1 1 2 NLE HD2 H 31.904 7.169 1.631 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD2 . . rr_1s4a 1
4 . 487 . 1 1 2 NLE HD3 H 30.831 6.468 2.851 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD3 . . rr_1s4a 1
4 . 488 . 1 1 2 NLE HE1 H 29.485 7.514 1.121 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE1 . . rr_1s4a 1
4 . 489 . 1 1 2 NLE HE2 H 29.300 8.426 2.631 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE2 . . rr_1s4a 1
4 . 490 . 1 1 2 NLE HE3 H 30.325 9.059 1.319 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE3 . . rr_1s4a 1
4 . 491 . 1 1 2 NLE HG2 H 32.637 7.539 3.995 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG2 . . rr_1s4a 1
4 . 492 . 1 1 2 NLE HG3 H 31.167 8.470 4.290 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG3 . . rr_1s4a 1
4 . 493 . 1 1 2 NLE N N 34.443 9.260 4.584 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE N . . rr_1s4a 1
4 . 494 . 1 1 2 NLE O O 32.676 10.400 6.348 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE O . . rr_1s4a 1
4 . 495 . 1 1 3 NLE C C 31.312 13.936 5.653 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE C . . rr_1s4a 1
4 . 496 . 1 1 3 NLE CA C 30.826 12.487 5.640 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CA . . rr_1s4a 1
4 . 497 . 1 1 3 NLE CB C 29.409 12.384 5.064 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CB . . rr_1s4a 1
4 . 498 . 1 1 3 NLE CD C 27.538 10.782 4.403 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CD . . rr_1s4a 1
4 . 499 . 1 1 3 NLE CE C 27.459 11.272 2.954 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CE . . rr_1s4a 1
4 . 500 . 1 1 3 NLE CG C 28.937 10.926 5.010 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CG . . rr_1s4a 1
4 . 501 . 1 1 3 NLE H H 31.720 11.984 3.804 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE H . . rr_1s4a 1
4 . 502 . 1 1 3 NLE HA H 30.820 12.092 6.656 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HA . . rr_1s4a 1
4 . 503 . 1 1 3 NLE HB2 H 28.728 12.958 5.693 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB2 . . rr_1s4a 1
4 . 504 . 1 1 3 NLE HB3 H 29.409 12.807 4.059 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB3 . . rr_1s4a 1
4 . 505 . 1 1 3 NLE HD2 H 27.285 9.722 4.417 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD2 . . rr_1s4a 1
4 . 506 . 1 1 3 NLE HD3 H 26.811 11.324 5.011 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD3 . . rr_1s4a 1
4 . 507 . 1 1 3 NLE HE1 H 28.257 10.822 2.361 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE1 . . rr_1s4a 1
4 . 508 . 1 1 3 NLE HE2 H 26.497 10.982 2.529 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE2 . . rr_1s4a 1
4 . 509 . 1 1 3 NLE HE3 H 27.541 12.357 2.908 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE3 . . rr_1s4a 1
4 . 510 . 1 1 3 NLE HG2 H 29.634 10.326 4.423 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG2 . . rr_1s4a 1
4 . 511 . 1 1 3 NLE HG3 H 28.912 10.536 6.028 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG3 . . rr_1s4a 1
4 . 512 . 1 1 3 NLE N N 31.733 11.738 4.789 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE N . . rr_1s4a 1
4 . 513 . 1 1 3 NLE O O 30.945 14.728 4.783 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE O . . rr_1s4a 1
4 . 514 . 1 1 4 NLE C C 34.163 15.488 6.048 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE C . . rr_1s4a 1
4 . 515 . 1 1 4 NLE CA C 32.781 15.591 6.703 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CA . . rr_1s4a 1
4 . 516 . 1 1 4 NLE CB C 32.872 16.067 8.159 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CB . . rr_1s4a 1
4 . 517 . 1 1 4 NLE CD C 31.497 16.906 10.133 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CD . . rr_1s4a 1
4 . 518 . 1 1 4 NLE CE C 32.218 16.099 11.216 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CE . . rr_1s4a 1
4 . 519 . 1 1 4 NLE CG C 31.474 16.179 8.783 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CG . . rr_1s4a 1
4 . 520 . 1 1 4 NLE H H 32.451 13.592 7.310 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE H . . rr_1s4a 1
4 . 521 . 1 1 4 NLE HA H 32.166 16.324 6.188 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HA . . rr_1s4a 1
4 . 522 . 1 1 4 NLE HB2 H 33.493 15.386 8.738 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB2 . . rr_1s4a 1
4 . 523 . 1 1 4 NLE HB3 H 33.341 17.052 8.166 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB3 . . rr_1s4a 1
4 . 524 . 1 1 4 NLE HD2 H 31.979 17.878 10.020 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD2 . . rr_1s4a 1
4 . 525 . 1 1 4 NLE HD3 H 30.467 17.067 10.456 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD3 . . rr_1s4a 1
4 . 526 . 1 1 4 NLE HE1 H 32.159 16.635 12.163 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE1 . . rr_1s4a 1
4 . 527 . 1 1 4 NLE HE2 H 31.738 15.128 11.329 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE2 . . rr_1s4a 1
4 . 528 . 1 1 4 NLE HE3 H 33.268 15.961 10.957 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE3 . . rr_1s4a 1
4 . 529 . 1 1 4 NLE HG2 H 30.834 16.750 8.109 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG2 . . rr_1s4a 1
4 . 530 . 1 1 4 NLE HG3 H 31.042 15.185 8.911 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG3 . . rr_1s4a 1
4 . 531 . 1 1 4 NLE N N 32.159 14.279 6.621 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE N . . rr_1s4a 1
4 . 532 . 1 1 4 NLE O O 34.687 14.392 5.886 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE O . . rr_1s4a 1
4 . 533 . 2 1 1 NLE C C 33.498 19.668 4.728 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG C . . rr_1s4a 1
4 . 534 . 2 1 1 NLE CA C 34.034 21.099 4.555 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CA . . rr_1s4a 1
4 . 535 . 2 1 1 NLE CB C 34.488 21.694 5.899 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CB . . rr_1s4a 1
4 . 536 . 2 1 1 NLE CD C 33.983 24.126 5.323 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CD . . rr_1s4a 1
4 . 537 . 2 1 1 NLE CE C 34.547 25.548 5.342 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CE . . rr_1s4a 1
4 . 538 . 2 1 1 NLE CG C 35.040 23.125 5.803 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CG . . rr_1s4a 1
4 . 539 . 2 1 1 NLE H1 H 35.976 21.095 1.783 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG H1 . . rr_1s4a 1
4 . 540 . 2 1 1 NLE HA H 33.205 21.695 4.170 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HA . . rr_1s4a 1
4 . 541 . 2 1 1 NLE HB2 H 33.642 21.691 6.590 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB2 . . rr_1s4a 1
4 . 542 . 2 1 1 NLE HB3 H 35.267 21.054 6.318 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB3 . . rr_1s4a 1
4 . 543 . 2 1 1 NLE HD2 H 33.682 23.888 4.304 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD2 . . rr_1s4a 1
4 . 544 . 2 1 1 NLE HD3 H 33.109 24.079 5.975 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD3 . . rr_1s4a 1
4 . 545 . 2 1 1 NLE HE1 H 33.784 26.246 4.997 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE1 . . rr_1s4a 1
4 . 546 . 2 1 1 NLE HE2 H 34.844 25.819 6.356 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE2 . . rr_1s4a 1
4 . 547 . 2 1 1 NLE HE3 H 35.413 25.613 4.682 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE3 . . rr_1s4a 1
4 . 548 . 2 1 1 NLE HG2 H 35.371 23.422 6.800 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG2 . . rr_1s4a 1
4 . 549 . 2 1 1 NLE HG3 H 35.901 23.155 5.137 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG3 . . rr_1s4a 1
4 . 550 . 2 1 1 NLE N N 35.138 21.151 3.606 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG N . . rr_1s4a 1
4 . 551 . 2 1 1 NLE O O 33.436 19.142 5.840 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG O . . rr_1s4a 1
4 . 552 . 2 1 2 NLE C C 32.333 17.062 2.319 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE C . . rr_1s4a 1
4 . 553 . 2 1 2 NLE CA C 32.281 17.816 3.645 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CA . . rr_1s4a 1
4 . 554 . 2 1 2 NLE CB C 30.844 18.146 4.090 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CB . . rr_1s4a 1
4 . 555 . 2 1 2 NLE CD C 28.820 19.649 3.719 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CD . . rr_1s4a 1
4 . 556 . 2 1 2 NLE CE C 27.786 18.525 3.825 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CE . . rr_1s4a 1
4 . 557 . 2 1 2 NLE CG C 30.161 19.158 3.159 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CG . . rr_1s4a 1
4 . 558 . 2 1 2 NLE H H 33.308 19.444 2.741 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE H . . rr_1s4a 1
4 . 559 . 2 1 2 NLE HA H 32.716 17.132 4.353 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HA . . rr_1s4a 1
4 . 560 . 2 1 2 NLE HB2 H 30.257 17.228 4.123 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB2 . . rr_1s4a 1
4 . 561 . 2 1 2 NLE HB3 H 30.875 18.559 5.099 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB3 . . rr_1s4a 1
4 . 562 . 2 1 2 NLE HD2 H 28.973 20.099 4.701 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD2 . . rr_1s4a 1
4 . 563 . 2 1 2 NLE HD3 H 28.429 20.414 3.047 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD3 . . rr_1s4a 1
4 . 564 . 2 1 2 NLE HE1 H 27.672 18.029 2.860 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE1 . . rr_1s4a 1
4 . 565 . 2 1 2 NLE HE2 H 28.088 17.795 4.575 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE2 . . rr_1s4a 1
4 . 566 . 2 1 2 NLE HE3 H 26.825 18.948 4.120 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE3 . . rr_1s4a 1
4 . 567 . 2 1 2 NLE HG2 H 30.805 20.027 3.012 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG2 . . rr_1s4a 1
4 . 568 . 2 1 2 NLE HG3 H 29.986 18.698 2.191 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG3 . . rr_1s4a 1
4 . 569 . 2 1 2 NLE N N 33.078 19.032 3.635 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE N . . rr_1s4a 1
4 . 570 . 2 1 2 NLE O O 32.911 17.538 1.343 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE O . . rr_1s4a 1
4 . 571 . 2 1 3 NLE C C 32.464 13.733 1.536 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE C . . rr_1s4a 1
4 . 572 . 2 1 3 NLE CA C 31.635 14.965 1.180 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CA . . rr_1s4a 1
4 . 573 . 2 1 3 NLE CB C 30.167 14.593 0.929 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CB . . rr_1s4a 1
4 . 574 . 2 1 3 NLE CD C 27.851 15.502 0.377 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CD . . rr_1s4a 1
4 . 575 . 2 1 3 NLE CE C 27.545 14.457 -0.699 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CE . . rr_1s4a 1
4 . 576 . 2 1 3 NLE CG C 29.348 15.813 0.487 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CG . . rr_1s4a 1
4 . 577 . 2 1 3 NLE H H 31.288 15.561 3.173 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE H . . rr_1s4a 1
4 . 578 . 2 1 3 NLE HA H 32.037 15.421 0.274 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HA . . rr_1s4a 1
4 . 579 . 2 1 3 NLE HB2 H 30.137 13.833 0.147 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB2 . . rr_1s4a 1
4 . 580 . 2 1 3 NLE HB3 H 29.735 14.177 1.840 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB3 . . rr_1s4a 1
4 . 581 . 2 1 3 NLE HD2 H 27.477 15.150 1.340 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD2 . . rr_1s4a 1
4 . 582 . 2 1 3 NLE HD3 H 27.328 16.425 0.121 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD3 . . rr_1s4a 1
4 . 583 . 2 1 3 NLE HE1 H 27.974 14.766 -1.653 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE1 . . rr_1s4a 1
4 . 584 . 2 1 3 NLE HE2 H 27.947 13.485 -0.416 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE2 . . rr_1s4a 1
4 . 585 . 2 1 3 NLE HE3 H 26.464 14.363 -0.811 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE3 . . rr_1s4a 1
4 . 586 . 2 1 3 NLE HG2 H 29.467 16.608 1.224 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG2 . . rr_1s4a 1
4 . 587 . 2 1 3 NLE HG3 H 29.718 16.170 -0.475 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG3 . . rr_1s4a 1
4 . 588 . 2 1 3 NLE N N 31.721 15.876 2.309 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE N . . rr_1s4a 1
4 . 589 . 2 1 3 NLE O O 31.964 12.802 2.169 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE O . . rr_1s4a 1
4 . 590 . 2 1 4 NLE C C 35.429 13.151 2.771 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE C . . rr_1s4a 1
4 . 591 . 2 1 4 NLE CA C 34.682 12.690 1.514 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CA . . rr_1s4a 1
4 . 592 . 2 1 4 NLE CB C 35.651 12.401 0.360 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CB . . rr_1s4a 1
4 . 593 . 2 1 4 NLE CD C 35.895 11.568 -1.998 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CD . . rr_1s4a 1
4 . 594 . 2 1 4 NLE CE C 35.157 11.163 -3.276 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CE . . rr_1s4a 1
4 . 595 . 2 1 4 NLE CG C 34.900 11.981 -0.909 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CG . . rr_1s4a 1
4 . 596 . 2 1 4 NLE H H 34.116 14.536 0.650 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE H . . rr_1s4a 1
4 . 597 . 2 1 4 NLE HA H 34.147 11.762 1.695 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HA . . rr_1s4a 1
4 . 598 . 2 1 4 NLE HB2 H 36.267 13.275 0.151 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB2 . . rr_1s4a 1
4 . 599 . 2 1 4 NLE HB3 H 36.310 11.586 0.664 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB3 . . rr_1s4a 1
4 . 600 . 2 1 4 NLE HD2 H 36.563 12.402 -2.217 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD2 . . rr_1s4a 1
4 . 601 . 2 1 4 NLE HD3 H 36.490 10.723 -1.649 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD3 . . rr_1s4a 1
4 . 602 . 2 1 4 NLE HE1 H 35.882 10.878 -4.040 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE1 . . rr_1s4a 1
4 . 603 . 2 1 4 NLE HE2 H 34.502 10.314 -3.074 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE2 . . rr_1s4a 1
4 . 604 . 2 1 4 NLE HE3 H 34.560 11.996 -3.647 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE3 . . rr_1s4a 1
4 . 605 . 2 1 4 NLE HG2 H 34.247 11.137 -0.681 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG2 . . rr_1s4a 1
4 . 606 . 2 1 4 NLE HG3 H 34.294 12.812 -1.271 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG3 . . rr_1s4a 1
4 . 607 . 2 1 4 NLE N N 33.740 13.739 1.158 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE N . . rr_1s4a 1
4 . 608 . 2 1 4 NLE O O 35.416 14.335 3.094 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE O . . rr_1s4a 1
5 . 609 . 1 1 1 NLE C C 35.504 8.915 4.002 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG C . . rr_1s4a 1
5 . 610 . 1 1 1 NLE CA C 36.268 7.694 4.544 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CA . . rr_1s4a 1
5 . 611 . 1 1 1 NLE CB C 37.450 7.313 3.640 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CB . . rr_1s4a 1
5 . 612 . 1 1 1 NLE CD C 39.259 5.633 3.151 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CD . . rr_1s4a 1
5 . 613 . 1 1 1 NLE CE C 39.939 4.344 3.616 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CE . . rr_1s4a 1
5 . 614 . 1 1 1 NLE CG C 38.131 6.021 4.112 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG CG . . rr_1s4a 1
5 . 615 . 1 1 1 NLE H1 H 36.544 8.034 7.899 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG H1 . . rr_1s4a 1
5 . 616 . 1 1 1 NLE HA H 35.568 6.858 4.545 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HA . . rr_1s4a 1
5 . 617 . 1 1 1 NLE HB2 H 37.078 7.159 2.626 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB2 . . rr_1s4a 1
5 . 618 . 1 1 1 NLE HB3 H 38.175 8.129 3.624 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HB3 . . rr_1s4a 1
5 . 619 . 1 1 1 NLE HD2 H 38.851 5.480 2.150 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD2 . . rr_1s4a 1
5 . 620 . 1 1 1 NLE HD3 H 39.999 6.434 3.113 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HD3 . . rr_1s4a 1
5 . 621 . 1 1 1 NLE HE1 H 39.213 3.530 3.645 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE1 . . rr_1s4a 1
5 . 622 . 1 1 1 NLE HE2 H 40.737 4.083 2.921 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE2 . . rr_1s4a 1
5 . 623 . 1 1 1 NLE HE3 H 40.364 4.483 4.610 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HE3 . . rr_1s4a 1
5 . 624 . 1 1 1 NLE HG2 H 38.549 6.158 5.110 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG2 . . rr_1s4a 1
5 . 625 . 1 1 1 NLE HG3 H 37.394 5.217 4.144 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG HG3 . . rr_1s4a 1
5 . 626 . 1 1 1 NLE N N 36.748 7.902 5.904 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG N . . rr_1s4a 1
5 . 627 . 1 1 1 NLE O O 35.843 9.460 2.951 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 1 DNG O . . rr_1s4a 1
5 . 628 . 1 1 2 NLE C C 32.581 10.850 5.300 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE C . . rr_1s4a 1
5 . 629 . 1 1 2 NLE CA C 33.424 10.236 4.186 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CA . . rr_1s4a 1
5 . 630 . 1 1 2 NLE CB C 32.571 9.510 3.129 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CB . . rr_1s4a 1
5 . 631 . 1 1 2 NLE CD C 31.199 7.429 2.593 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CD . . rr_1s4a 1
5 . 632 . 1 1 2 NLE CE C 30.006 8.164 1.974 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CE . . rr_1s4a 1
5 . 633 . 1 1 2 NLE CG C 31.890 8.251 3.687 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE CG . . rr_1s4a 1
5 . 634 . 1 1 2 NLE H H 34.329 8.967 5.628 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE H . . rr_1s4a 1
5 . 635 . 1 1 2 NLE HA H 33.909 11.076 3.717 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HA . . rr_1s4a 1
5 . 636 . 1 1 2 NLE HB2 H 31.815 10.194 2.747 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB2 . . rr_1s4a 1
5 . 637 . 1 1 2 NLE HB3 H 33.213 9.222 2.296 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HB3 . . rr_1s4a 1
5 . 638 . 1 1 2 NLE HD2 H 31.918 7.177 1.812 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD2 . . rr_1s4a 1
5 . 639 . 1 1 2 NLE HD3 H 30.836 6.502 3.039 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HD3 . . rr_1s4a 1
5 . 640 . 1 1 2 NLE HE1 H 29.301 8.452 2.755 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE1 . . rr_1s4a 1
5 . 641 . 1 1 2 NLE HE2 H 30.337 9.053 1.437 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE2 . . rr_1s4a 1
5 . 642 . 1 1 2 NLE HE3 H 29.502 7.501 1.271 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HE3 . . rr_1s4a 1
5 . 643 . 1 1 2 NLE HG2 H 32.629 7.611 4.171 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG2 . . rr_1s4a 1
5 . 644 . 1 1 2 NLE HG3 H 31.150 8.538 4.430 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE HG3 . . rr_1s4a 1
5 . 645 . 1 1 2 NLE N N 34.446 9.333 4.692 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE N . . rr_1s4a 1
5 . 646 . 1 1 2 NLE O O 32.699 10.476 6.467 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 2 NLE O . . rr_1s4a 1
5 . 647 . 1 1 3 NLE C C 31.311 13.998 5.779 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE C . . rr_1s4a 1
5 . 648 . 1 1 3 NLE CA C 30.827 12.549 5.770 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CA . . rr_1s4a 1
5 . 649 . 1 1 3 NLE CB C 29.405 12.442 5.206 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CB . . rr_1s4a 1
5 . 650 . 1 1 3 NLE CD C 27.535 10.835 4.554 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CD . . rr_1s4a 1
5 . 651 . 1 1 3 NLE CE C 27.457 11.309 3.099 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CE . . rr_1s4a 1
5 . 652 . 1 1 3 NLE CG C 28.936 10.984 5.157 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE CG . . rr_1s4a 1
5 . 653 . 1 1 3 NLE H H 31.706 12.043 3.926 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE H . . rr_1s4a 1
5 . 654 . 1 1 3 NLE HA H 30.830 12.154 6.786 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HA . . rr_1s4a 1
5 . 655 . 1 1 3 NLE HB2 H 28.731 13.015 5.842 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB2 . . rr_1s4a 1
5 . 656 . 1 1 3 NLE HB3 H 29.396 12.866 4.202 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HB3 . . rr_1s4a 1
5 . 657 . 1 1 3 NLE HD2 H 27.280 9.776 4.579 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD2 . . rr_1s4a 1
5 . 658 . 1 1 3 NLE HD3 H 26.811 11.385 5.156 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HD3 . . rr_1s4a 1
5 . 659 . 1 1 3 NLE HE1 H 26.494 11.017 2.679 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE1 . . rr_1s4a 1
5 . 660 . 1 1 3 NLE HE2 H 27.540 12.394 3.041 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE2 . . rr_1s4a 1
5 . 661 . 1 1 3 NLE HE3 H 28.253 10.852 2.511 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HE3 . . rr_1s4a 1
5 . 662 . 1 1 3 NLE HG2 H 29.633 10.382 4.573 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG2 . . rr_1s4a 1
5 . 663 . 1 1 3 NLE HG3 H 28.912 10.598 6.177 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE HG3 . . rr_1s4a 1
5 . 664 . 1 1 3 NLE N N 31.729 11.801 4.913 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE N . . rr_1s4a 1
5 . 665 . 1 1 3 NLE O O 30.949 14.785 4.903 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 3 DNE O . . rr_1s4a 1
5 . 666 . 1 1 4 NLE C C 34.133 15.531 6.079 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE C . . rr_1s4a 1
5 . 667 . 1 1 4 NLE CA C 32.792 15.652 6.811 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CA . . rr_1s4a 1
5 . 668 . 1 1 4 NLE CB C 32.990 16.102 8.267 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CB . . rr_1s4a 1
5 . 669 . 1 1 4 NLE CD C 30.575 16.873 8.546 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CD . . rr_1s4a 1
5 . 670 . 1 1 4 NLE CE C 29.383 16.881 9.504 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CE . . rr_1s4a 1
5 . 671 . 1 1 4 NLE CG C 31.713 16.017 9.116 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE CG . . rr_1s4a 1
5 . 672 . 1 1 4 NLE H H 32.434 13.666 7.447 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE H . . rr_1s4a 1
5 . 673 . 1 1 4 NLE HA H 32.161 16.398 6.338 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HA . . rr_1s4a 1
5 . 674 . 1 1 4 NLE HB2 H 33.761 15.494 8.739 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB2 . . rr_1s4a 1
5 . 675 . 1 1 4 NLE HB3 H 33.341 17.135 8.263 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HB3 . . rr_1s4a 1
5 . 676 . 1 1 4 NLE HD2 H 30.924 17.896 8.399 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD2 . . rr_1s4a 1
5 . 677 . 1 1 4 NLE HD3 H 30.244 16.467 7.589 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HD3 . . rr_1s4a 1
5 . 678 . 1 1 4 NLE HE1 H 29.019 15.864 9.655 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE1 . . rr_1s4a 1
5 . 679 . 1 1 4 NLE HE2 H 29.678 17.306 10.464 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE2 . . rr_1s4a 1
5 . 680 . 1 1 4 NLE HE3 H 28.581 17.486 9.080 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HE3 . . rr_1s4a 1
5 . 681 . 1 1 4 NLE HG2 H 31.386 14.979 9.195 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG2 . . rr_1s4a 1
5 . 682 . 1 1 4 NLE HG3 H 31.954 16.375 10.118 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE HG3 . . rr_1s4a 1
5 . 683 . 1 1 4 NLE N N 32.153 14.346 6.747 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE N . . rr_1s4a 1
5 . 684 . 1 1 4 NLE O O 34.611 14.424 5.857 . . . 1.0 . . . . . . . . . . . . . . . . . A . . 4 NLE O . . rr_1s4a 1
5 . 685 . 2 1 1 NLE C C 33.441 19.686 4.844 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG C . . rr_1s4a 1
5 . 686 . 2 1 1 NLE CA C 33.961 21.123 4.677 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CA . . rr_1s4a 1
5 . 687 . 2 1 1 NLE CB C 34.382 21.732 6.025 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CB . . rr_1s4a 1
5 . 688 . 2 1 1 NLE CD C 33.929 24.145 5.325 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CD . . rr_1s4a 1
5 . 689 . 2 1 1 NLE CE C 34.469 25.574 5.401 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CE . . rr_1s4a 1
5 . 690 . 2 1 1 NLE CG C 34.940 23.160 5.923 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG CG . . rr_1s4a 1
5 . 691 . 2 1 1 NLE H1 H 35.940 21.148 1.938 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG H1 . . rr_1s4a 1
5 . 692 . 2 1 1 NLE HA H 33.133 21.707 4.276 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HA . . rr_1s4a 1
5 . 693 . 2 1 1 NLE HB2 H 33.517 21.741 6.690 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB2 . . rr_1s4a 1
5 . 694 . 2 1 1 NLE HB3 H 35.148 21.097 6.475 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HB3 . . rr_1s4a 1
5 . 695 . 2 1 1 NLE HD2 H 33.744 23.900 4.279 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD2 . . rr_1s4a 1
5 . 696 . 2 1 1 NLE HD3 H 32.990 24.090 5.878 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HD3 . . rr_1s4a 1
5 . 697 . 2 1 1 NLE HE1 H 34.639 25.855 6.441 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE1 . . rr_1s4a 1
5 . 698 . 2 1 1 NLE HE2 H 35.408 25.647 4.851 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE2 . . rr_1s4a 1
5 . 699 . 2 1 1 NLE HE3 H 33.745 26.261 4.962 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HE3 . . rr_1s4a 1
5 . 700 . 2 1 1 NLE HG2 H 35.194 23.490 6.932 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG2 . . rr_1s4a 1
5 . 701 . 2 1 1 NLE HG3 H 35.852 23.169 5.325 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG HG3 . . rr_1s4a 1
5 . 702 . 2 1 1 NLE N N 35.079 21.183 3.747 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG N . . rr_1s4a 1
5 . 703 . 2 1 1 NLE O O 33.387 19.154 5.954 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 1 DNG O . . rr_1s4a 1
5 . 704 . 2 1 2 NLE C C 32.284 17.093 2.420 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE C . . rr_1s4a 1
5 . 705 . 2 1 2 NLE CA C 32.230 17.836 3.751 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CA . . rr_1s4a 1
5 . 706 . 2 1 2 NLE CB C 30.795 18.157 4.205 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CB . . rr_1s4a 1
5 . 707 . 2 1 2 NLE CD C 28.783 19.684 3.882 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CD . . rr_1s4a 1
5 . 708 . 2 1 2 NLE CE C 27.746 18.570 4.058 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CE . . rr_1s4a 1
5 . 709 . 2 1 2 NLE CG C 30.097 19.168 3.283 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE CG . . rr_1s4a 1
5 . 710 . 2 1 2 NLE H H 33.260 19.472 2.857 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE H . . rr_1s4a 1
5 . 711 . 2 1 2 NLE HA H 32.665 17.147 4.455 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HA . . rr_1s4a 1
5 . 712 . 2 1 2 NLE HB2 H 30.212 17.237 4.238 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB2 . . rr_1s4a 1
5 . 713 . 2 1 2 NLE HB3 H 30.830 18.567 5.215 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HB3 . . rr_1s4a 1
5 . 714 . 2 1 2 NLE HD2 H 28.977 20.156 4.846 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD2 . . rr_1s4a 1
5 . 715 . 2 1 2 NLE HD3 H 28.370 20.435 3.206 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HD3 . . rr_1s4a 1
5 . 716 . 2 1 2 NLE HE1 H 26.801 19.008 4.381 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE1 . . rr_1s4a 1
5 . 717 . 2 1 2 NLE HE2 H 27.591 18.051 3.111 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE2 . . rr_1s4a 1
5 . 718 . 2 1 2 NLE HE3 H 28.074 17.857 4.814 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HE3 . . rr_1s4a 1
5 . 719 . 2 1 2 NLE HG2 H 30.749 20.024 3.101 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG2 . . rr_1s4a 1
5 . 720 . 2 1 2 NLE HG3 H 29.881 18.694 2.329 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE HG3 . . rr_1s4a 1
5 . 721 . 2 1 2 NLE N N 33.026 19.053 3.748 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE N . . rr_1s4a 1
5 . 722 . 2 1 2 NLE O O 32.847 17.586 1.444 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 2 NLE O . . rr_1s4a 1
5 . 723 . 2 1 3 NLE C C 32.444 13.753 1.622 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE C . . rr_1s4a 1
5 . 724 . 2 1 3 NLE CA C 31.624 14.992 1.268 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CA . . rr_1s4a 1
5 . 725 . 2 1 3 NLE CB C 30.160 14.635 0.977 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CB . . rr_1s4a 1
5 . 726 . 2 1 3 NLE CD C 27.877 15.564 0.323 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CD . . rr_1s4a 1
5 . 727 . 2 1 3 NLE CE C 27.632 14.581 -0.825 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CE . . rr_1s4a 1
5 . 728 . 2 1 3 NLE CG C 29.366 15.870 0.531 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE CG . . rr_1s4a 1
5 . 729 . 2 1 3 NLE H H 31.268 15.568 3.267 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE H . . rr_1s4a 1
5 . 730 . 2 1 3 NLE HA H 32.043 15.456 0.374 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HA . . rr_1s4a 1
5 . 731 . 2 1 3 NLE HB2 H 30.147 13.887 0.184 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB2 . . rr_1s4a 1
5 . 732 . 2 1 3 NLE HB3 H 29.701 14.208 1.871 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HB3 . . rr_1s4a 1
5 . 733 . 2 1 3 NLE HD2 H 27.453 15.160 1.244 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD2 . . rr_1s4a 1
5 . 734 . 2 1 3 NLE HD3 H 27.366 16.499 0.090 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HD3 . . rr_1s4a 1
5 . 735 . 2 1 3 NLE HE1 H 26.559 14.496 -1.001 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE1 . . rr_1s4a 1
5 . 736 . 2 1 3 NLE HE2 H 28.112 14.941 -1.735 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE2 . . rr_1s4a 1
5 . 737 . 2 1 3 NLE HE3 H 28.020 13.594 -0.574 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HE3 . . rr_1s4a 1
5 . 738 . 2 1 3 NLE HG2 H 29.439 16.636 1.301 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG2 . . rr_1s4a 1
5 . 739 . 2 1 3 NLE HG3 H 29.790 16.265 -0.393 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE HG3 . . rr_1s4a 1
5 . 740 . 2 1 3 NLE N N 31.693 15.896 2.404 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE N . . rr_1s4a 1
5 . 741 . 2 1 3 NLE O O 31.948 12.839 2.282 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 3 DNE O . . rr_1s4a 1
5 . 742 . 2 1 4 NLE C C 35.416 13.153 2.791 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE C . . rr_1s4a 1
5 . 743 . 2 1 4 NLE CA C 34.656 12.686 1.545 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CA . . rr_1s4a 1
5 . 744 . 2 1 4 NLE CB C 35.620 12.423 0.378 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CB . . rr_1s4a 1
5 . 745 . 2 1 4 NLE CD C 35.866 11.819 -2.050 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CD . . rr_1s4a 1
5 . 746 . 2 1 4 NLE CE C 35.128 11.580 -3.368 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CE . . rr_1s4a 1
5 . 747 . 2 1 4 NLE CG C 34.872 12.148 -0.932 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE CG . . rr_1s4a 1
5 . 748 . 2 1 4 NLE H H 34.078 14.522 0.681 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE H . . rr_1s4a 1
5 . 749 . 2 1 4 NLE HA H 34.125 11.754 1.728 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HA . . rr_1s4a 1
5 . 750 . 2 1 4 NLE HB2 H 36.285 13.275 0.242 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB2 . . rr_1s4a 1
5 . 751 . 2 1 4 NLE HB3 H 36.230 11.554 0.629 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HB3 . . rr_1s4a 1
5 . 752 . 2 1 4 NLE HD2 H 36.561 12.651 -2.177 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD2 . . rr_1s4a 1
5 . 753 . 2 1 4 NLE HD3 H 36.430 10.923 -1.787 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HD3 . . rr_1s4a 1
5 . 754 . 2 1 4 NLE HE1 H 34.434 10.746 -3.260 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE1 . . rr_1s4a 1
5 . 755 . 2 1 4 NLE HE2 H 34.575 12.475 -3.654 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE2 . . rr_1s4a 1
5 . 756 . 2 1 4 NLE HE3 H 35.849 11.343 -4.151 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HE3 . . rr_1s4a 1
5 . 757 . 2 1 4 NLE HG2 H 34.190 11.308 -0.791 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG2 . . rr_1s4a 1
5 . 758 . 2 1 4 NLE HG3 H 34.297 13.028 -1.223 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE HG3 . . rr_1s4a 1
5 . 759 . 2 1 4 NLE N N 33.708 13.736 1.208 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE N . . rr_1s4a 1
5 . 760 . 2 1 4 NLE O O 35.406 14.339 3.104 . . . 1.0 . . . . . . . . . . . . . . . . . B . . 4 NLE O . . rr_1s4a 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_1s4a
_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 1s4a.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1s4a 1
1 1s4a.mr . . unknown 2 distance NOE simple 0 rr_1s4a 1
1 1s4a.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1s4a 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_1s4a
_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 DE NOVO PROTEIN 15-JAN-04 1S4A *TITLE NMR STRUCTURE OF A D,L ALTERNATING DECAMER OF NORLEUCINE: *TITLE 2 DOUBLE ANTIPARALLEL BETA-HELIX *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: HCO-(D-NLE-L-NLE)3-D-MENLE-L-NLE-D-NLE-L-NLE-OME; *COMPND 3 CHAIN: A, B; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMIMCALLY SYNTHESIZED. *KEYWDS D,L-ALTERNATING, NORLEUCINE, BETA-HELIX, GRAMICIDIN *EXPDTA NMR, 5 STRUCTURES *AUTHOR E.NAVARRO, E.FENUDE, B.CELDA *REVDAT 1 24-FEB-04 1S4A 0 "
save_
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