NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype
369660 1bfw 4213 cing 3-converted-DOCR STAR entry full


data_DOCR_restraints_with_modified_coordinates_PDB_code_1bfw

# This DOCR archive file contains, for PDB entry <1bfw>:
# 
# - 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_1bfw
    _Entry.Title                        "wwPDB remediated NMR restraints for PDB entry 1bfw"
    _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 1bfw"

save_


save_assembly
    _Assembly.Sf_category           assembly
    _Assembly.Sf_framecode          assembly
    _Assembly.Entry_ID              rr_1bfw
    _Assembly.ID                    1
    _Assembly.Name                  1bfw
    _Assembly.Number_of_components  1
    _Assembly.Organic_ligands       0
    _Assembly.Metal_ions            0
    _Assembly.Non_standard_bonds    no
    _Assembly.Paramagnetic          no
    _Assembly.Thiol_state           "not present"
    _Assembly.Molecular_mass        1988.2081

    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 "VP1 PROTEIN" 1 $VP1_PROTEIN A . no . . . . . . rr_1bfw 1 
    stop_

save_


save_VP1_PROTEIN
    _Entity.Sf_category                      entity
    _Entity.Sf_framecode                     VP1_PROTEIN
    _Entity.Entry_ID                         rr_1bfw
    _Entity.ID                               1
    _Entity.Name                             VP1_PROTEIN
    _Entity.Type                             polymer
    _Entity.Polymer_type                     polypeptide(L)
    _Entity.Polymer_strand_ID                A
    _Entity.Polymer_seq_one_letter_code      XXXAXXPAXXGXXGXXGXGX
    _Entity.Ambiguous_conformational_states  no
    _Entity.Ambiguous_chem_comp_sites        no
    _Entity.Nstd_monomer                     yes
    _Entity.Nstd_chirality                   yes
    _Entity.Nstd_linkage                     yes
    _Entity.Number_of_monomers               20
    _Entity.Paramagnetic                     no
    _Entity.Thiol_state                      "not present"
    _Entity.Parent_entity_ID                 1
    _Entity.Formula_weight                   1988.2081

    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 . LML . rr_1bfw 1 
        2 . .   . rr_1bfw 1 
        3 . .   . rr_1bfw 1 
        4 . DAL . rr_1bfw 1 
        5 . .   . rr_1bfw 1 
        6 . .   . rr_1bfw 1 
        7 . DPR . rr_1bfw 1 
        8 . DAL . rr_1bfw 1 
        9 . .   . rr_1bfw 1 
       10 . .   . rr_1bfw 1 
       11 . GLY . rr_1bfw 1 
       12 . .   . rr_1bfw 1 
       13 . .   . rr_1bfw 1 
       14 . GLY . rr_1bfw 1 
       15 . .   . rr_1bfw 1 
       16 . .   . rr_1bfw 1 
       17 . GLY . rr_1bfw 1 
       18 . .   . rr_1bfw 1 
       19 . GLY . rr_1bfw 1 
       20 . NH2 . rr_1bfw 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

       . LML  1  1 rr_1bfw 1 
       . .    2  2 rr_1bfw 1 
       . .    3  3 rr_1bfw 1 
       . DAL  4  4 rr_1bfw 1 
       . .    5  5 rr_1bfw 1 
       . .    6  6 rr_1bfw 1 
       . DPR  7  7 rr_1bfw 1 
       . DAL  8  8 rr_1bfw 1 
       . .    9  9 rr_1bfw 1 
       . .   10 10 rr_1bfw 1 
       . GLY 11 11 rr_1bfw 1 
       . .   12 12 rr_1bfw 1 
       . .   13 13 rr_1bfw 1 
       . GLY 14 14 rr_1bfw 1 
       . .   15 15 rr_1bfw 1 
       . .   16 16 rr_1bfw 1 
       . GLY 17 17 rr_1bfw 1 
       . .   18 18 rr_1bfw 1 
       . GLY 19 19 rr_1bfw 1 
       . NH2 20 20 rr_1bfw 1 
    stop_

save_


save_chem_comp_LML
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_LML
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              LML
    _Chem_comp.Name            "ISOBUTYL MALONIC ACID"
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        LML
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C7 H12 O4"
    _Chem_comp.Formula_weight  160.1694

save_


save_chem_comp_DGN
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DGN
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              1
    _Chem_comp.Name            Dgn
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C5 H8 N2 O2"
    _Chem_comp.Formula_weight  128.1304

save_


save_chem_comp_DAR
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DAR
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              2
    _Chem_comp.Name            Dar
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C6 H12 N4 O"
    _Chem_comp.Formula_weight  156.187

save_


save_chem_comp_DAL
    _Chem_comp.Sf_category                  chem_comp
    _Chem_comp.Sf_framecode                 chem_comp_DAL
    _Chem_comp.Entry_ID                     rr_1bfw
    _Chem_comp.ID                           DAL
    _Chem_comp.Name                         D-alanine
    _Chem_comp.Type                         "L-peptide linking"
    _Chem_comp.PDB_code                     DAL
    _Chem_comp.Std_deriv_one_letter_code    A
    _Chem_comp.Std_deriv_three_letter_code  Ala
    _Chem_comp.Std_deriv_PDB_code           ALA
    _Chem_comp.Std_deriv_chem_comp_name     ALANINE
    _Chem_comp.Formal_charge                0
    _Chem_comp.Paramagnetic                 no
    _Chem_comp.Aromatic                     no
    _Chem_comp.Formula                      "C3 H5 N O"
    _Chem_comp.Formula_weight               71.0786

    loop_
       _Chem_comp_common_name.Name
       _Chem_comp_common_name.Type
       _Chem_comp_common_name.Entry_ID
       _Chem_comp_common_name.Comp_ID

       D-alanine name rr_1bfw DAL 
    stop_

save_


save_chem_comp_DVA
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DVA
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              3
    _Chem_comp.Name            Dva
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C5 H9 N O"
    _Chem_comp.Formula_weight  99.1322

save_


save_chem_comp_DPR
    _Chem_comp.Sf_category                  chem_comp
    _Chem_comp.Sf_framecode                 chem_comp_DPR
    _Chem_comp.Entry_ID                     rr_1bfw
    _Chem_comp.ID                           DPR
    _Chem_comp.Name                         D-proline
    _Chem_comp.Type                         "L-peptide linking"
    _Chem_comp.PDB_code                     DPR
    _Chem_comp.Std_deriv_one_letter_code    P
    _Chem_comp.Std_deriv_three_letter_code  Pro
    _Chem_comp.Std_deriv_PDB_code           PRO
    _Chem_comp.Std_deriv_chem_comp_name     PROLINE
    _Chem_comp.Formal_charge                0
    _Chem_comp.Paramagnetic                 no
    _Chem_comp.Aromatic                     no
    _Chem_comp.Formula                      "C5 H7 N O"
    _Chem_comp.Formula_weight               97.1164

    loop_
       _Chem_comp_common_name.Name
       _Chem_comp_common_name.Type
       _Chem_comp_common_name.Entry_ID
       _Chem_comp_common_name.Comp_ID

       L-proline name rr_1bfw DPR 
    stop_

save_


save_chem_comp_DLE
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DLE
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              4
    _Chem_comp.Name            Dle
    _Chem_comp.Type            "L-peptide linking"
    _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

save_


save_chem_comp_DSN
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DSN
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              5
    _Chem_comp.Name            Dsn
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C3 H5 N O2"
    _Chem_comp.Formula_weight  87.078

save_


save_chem_comp_DPN
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DPN
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              6
    _Chem_comp.Name            Dpn
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C9 H9 N O"
    _Chem_comp.Formula_weight  147.1762

save_


save_chem_comp_DAS
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_DAS
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              7
    _Chem_comp.Name            Das
    _Chem_comp.Type            "L-peptide linking"
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "C4 H5 N O3"
    _Chem_comp.Formula_weight  115.0884

save_


save_chem_comp_NH2
    _Chem_comp.Sf_category     chem_comp
    _Chem_comp.Sf_framecode    chem_comp_NH2
    _Chem_comp.Entry_ID        rr_1bfw
    _Chem_comp.ID              NH2
    _Chem_comp.Name            "AMINO GROUP"
    _Chem_comp.Type            non-polymer
    _Chem_comp.PDB_code        NH2
    _Chem_comp.Formal_charge   0
    _Chem_comp.Paramagnetic    no
    _Chem_comp.Aromatic        no
    _Chem_comp.Formula         "H2 N"
    _Chem_comp.Formula_weight  16.0225

save_


save_conformer_statistics
    _Conformer_stat_list.Sf_category                    conformer_statistics
    _Conformer_stat_list.Sf_framecode                   conformer_statistics
    _Conformer_stat_list.Entry_ID                       rr_1bfw
    _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  10

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_1bfw
    _Conformer_family_coord_set.ID            1

    loop_
       _Conformer_family_refinement.Refine_method
       _Conformer_family_refinement.Refine_details
       _Conformer_family_refinement.Software_ID
       _Conformer_family_refinement.Software_label
       _Conformer_family_refinement.Entry_ID
       _Conformer_family_refinement.Conformer_family_coord_set_ID

       1 . . . rr_1bfw 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_1bfw 1 
    stop_

    loop_
       _Atom_site.Assembly_ID
       _Atom_site.Model_ID
       _Atom_site.Model_site_ID
       _Atom_site.ID
       _Atom_site.Assembly_atom_ID
       _Atom_site.Label_entity_assembly_ID
       _Atom_site.Label_entity_ID
       _Atom_site.Label_comp_index_ID
       _Atom_site.Label_comp_ID
       _Atom_site.Label_atom_ID
       _Atom_site.Type_symbol
       _Atom_site.Cartn_x
       _Atom_site.Cartn_y
       _Atom_site.Cartn_z
       _Atom_site.Cartn_x_esd
       _Atom_site.Cartn_y_esd
       _Atom_site.Cartn_z_esd
       _Atom_site.Occupancy
       _Atom_site.Occupancy_esd
       _Atom_site.Uncertainty
       _Atom_site.Ordered_flag
       _Atom_site.Footnote_ID
       _Atom_site.PDBX_label_asym_ID
       _Atom_site.PDBX_label_seq_ID
       _Atom_site.PDBX_label_comp_ID
       _Atom_site.PDBX_label_atom_ID
       _Atom_site.PDBX_formal_charge
       _Atom_site.PDBX_label_entity_ID
       _Atom_site.PDB_record_ID
       _Atom_site.PDB_model_num
       _Atom_site.PDB_strand_ID
       _Atom_site.PDB_ins_code
       _Atom_site.PDB_residue_no
       _Atom_site.PDB_residue_name
       _Atom_site.PDB_atom_name
       _Atom_site.Auth_entity_assembly_ID
       _Atom_site.Auth_asym_ID
       _Atom_site.Auth_chain_ID
       _Atom_site.Auth_seq_ID
       _Atom_site.Auth_comp_ID
       _Atom_site.Auth_atom_ID
       _Atom_site.Auth_alt_ID
       _Atom_site.Auth_atom_name
       _Atom_site.Details
       _Atom_site.Entry_ID
       _Atom_site.Conformer_family_coord_set_ID

       .  1 .   1 . 1 1 1 LML C    C -3.410 -2.779 -2.714 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  1 .   2 . 1 1 1 LML CA   C -3.280 -3.311 -1.285 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  1 .   3 . 1 1 1 LML CB   C -2.639 -4.699 -1.321 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  1 .   4 . 1 1 1 LML CG   C -2.265 -5.167  0.087 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  1 .   5 . 1 1 1 LML HA   H -4.252 -3.356 -0.794 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  1 .   6 . 1 1 1 LML HB2  H -3.329 -5.411 -1.774 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  1 .   7 . 1 1 1 LML O    O -4.490 -2.363 -3.130 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  1 .   8 . 1 1 2 .   C    C -2.783 -2.197  0.803 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  1 .   9 . 1 1 2 .   CA   C -1.870 -1.203  1.524 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  1 .  10 . 1 1 2 .   CB   C -0.397 -1.545  1.294 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  1 .  11 . 1 1 2 .   CD   C  0.034  0.147  3.114 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  1 .  12 . 1 1 2 .   CG   C  0.511 -0.409  1.771 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  1 .  13 . 1 1 2 .   H2   H -2.152  0.296  0.105 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  1 .  14 . 1 1 2 .   HA   H -2.077 -1.219  2.594 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  1 .  15 . 1 1 2 .   HB2  H -0.145 -2.463  1.825 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  1 .  16 . 1 1 2 .   HB3  H -0.224 -1.732  0.234 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  1 .  17 . 1 1 2 .   HE21 H  0.668  1.978  2.528 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  1 .  18 . 1 1 2 .   HE22 H -0.041  1.910  4.107 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  1 .  19 . 1 1 2 .   HG2  H  1.534 -0.771  1.866 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  1 .  20 . 1 1 2 .   HG3  H  0.523  0.388  1.027 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  1 .  21 . 1 1 2 .   N    N -2.163  0.154  1.095 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  1 .  22 . 1 1 2 .   NE2  N  0.237  1.453  3.262 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  1 .  23 . 1 1 2 .   O    O -3.702 -2.750  1.404 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  1 .  24 . 1 1 2 .   OE1  O -0.484 -0.563  3.960 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  1 .  25 . 1 1 3 .   C    C -2.421  1.108  1.977 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  1 .  26 . 1 1 3 .   CA   C -2.711  2.484  1.374 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  1 .  27 . 1 1 3 .   CB   C -1.468  3.192  0.831 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  1 .  28 . 1 1 3 .   CG   C -1.596  4.701  0.615 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  1 .  29 . 1 1 3 .   HA   H -3.400  2.357  0.539 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  1 .  30 . 1 1 3 .   HB2  H -0.642  3.012  1.519 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  1 .  31 . 1 1 3 .   O    O -2.437  0.944  3.196 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  2 .  32 . 1 1 1 LML C    C -3.407 -3.119 -2.739 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  2 .  33 . 1 1 1 LML CA   C -3.295 -3.765 -1.356 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  2 .  34 . 1 1 1 LML CB   C -2.344 -4.961 -1.436 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  2 .  35 . 1 1 1 LML CG   C -2.008 -5.487 -0.039 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  2 .  36 . 1 1 1 LML HA   H -4.272 -4.082 -0.992 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  2 .  37 . 1 1 1 LML HB2  H -2.800 -5.754 -2.027 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  2 .  38 . 1 1 1 LML O    O -4.509 -2.911 -3.243 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  2 .  39 . 1 1 2 .   C    C -3.278 -2.812  0.866 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  2 .  40 . 1 1 2 .   CA   C -2.700 -1.726  1.777 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  2 .  41 . 1 1 2 .   CB   C -1.319 -2.126  2.298 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  2 .  42 . 1 1 2 .   CD   C -1.602 -0.156  3.847 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  2 .  43 . 1 1 2 .   CG   C -0.623 -0.942  2.972 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  2 .  44 . 1 1 2 .   H2   H -2.173 -0.482  0.191 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  2 .  45 . 1 1 2 .   HA   H -3.367 -1.559  2.623 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  2 .  46 . 1 1 2 .   HB2  H -1.418 -2.946  3.009 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  2 .  47 . 1 1 2 .   HB3  H -0.707 -2.491  1.474 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  2 .  48 . 1 1 2 .   HE21 H -0.609  1.538  3.355 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  2 .  49 . 1 1 2 .   HE22 H -1.956  1.753  4.422 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  2 .  50 . 1 1 2 .   HG2  H  0.207 -1.301  3.581 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  2 .  51 . 1 1 2 .   HG3  H -0.200 -0.284  2.213 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  2 .  52 . 1 1 2 .   N    N -2.644 -0.456  1.073 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  2 .  53 . 1 1 2 .   NE2  N -1.370  1.153  3.877 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  2 .  54 . 1 1 2 .   O    O -4.094 -3.623  1.302 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  2 .  55 . 1 1 2 .   OE1  O -2.508 -0.702  4.455 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  2 .  56 . 1 1 3 .   C    C -3.186  0.636  1.591 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  2 .  57 . 1 1 3 .   CA   C -3.046  1.896  0.734 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  2 .  58 . 1 1 3 .   CB   C -1.635  2.487  0.736 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  2 .  59 . 1 1 3 .   CG   C -1.509  3.924  0.226 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  2 .  60 . 1 1 3 .   HA   H -3.287  1.640 -0.298 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  2 .  61 . 1 1 3 .   HB2  H -1.247  2.448  1.754 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  2 .  62 . 1 1 3 .   O    O -3.767  0.679  2.674 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  3 .  63 . 1 1 1 LML C    C -3.013 -2.986 -2.386 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  3 .  64 . 1 1 1 LML CA   C -2.585 -3.383 -0.972 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  3 .  65 . 1 1 1 LML CB   C -1.416 -4.367 -1.058 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  3 .  66 . 1 1 1 LML CG   C -1.733 -5.512 -2.021 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  3 .  67 . 1 1 1 LML HA   H -3.414 -3.828 -0.422 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  3 .  68 . 1 1 1 LML HB2  H -0.520 -3.844 -1.391 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  3 .  69 . 1 1 1 LML O    O -4.202 -2.829 -2.658 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  3 .  70 . 1 1 2 .   C    C -2.022 -2.275  1.103 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  3 .  71 . 1 1 2 .   CA   C -1.644 -0.952  1.772 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  3 .  72 . 1 1 2 .   CB   C -0.138 -0.878  2.031 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  3 .  73 . 1 1 2 .   CD   C -0.238 -2.609  3.863 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  3 .  74 . 1 1 2 .   CG   C  0.400 -2.222  2.526 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  3 .  75 . 1 1 2 .   H2   H -1.524  0.359  0.159 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  3 .  76 . 1 1 2 .   HA   H -2.175 -0.852  2.720 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  3 .  77 . 1 1 2 .   HB2  H  0.378 -0.591  1.115 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  3 .  78 . 1 1 2 .   HB3  H  0.070 -0.104  2.770 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  3 .  79 . 1 1 2 .   HE21 H  0.689 -1.021  4.710 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  3 .  80 . 1 1 2 .   HE22 H -0.286 -1.969  5.783 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  3 .  81 . 1 1 2 .   HG2  H  0.196 -2.995  1.785 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  3 .  82 . 1 1 2 .   HG3  H  1.482 -2.165  2.639 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  3 .  83 . 1 1 2 .   N    N -2.089  0.168  0.961 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  3 .  84 . 1 1 2 .   NE2  N  0.082 -1.799  4.869 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  3 .  85 . 1 1 2 .   O    O -2.121 -3.305  1.768 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  3 .  86 . 1 1 2 .   OE1  O -0.970 -3.578  3.973 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  3 .  87 . 1 1 3 .   C    C -3.169  0.863  1.290 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  3 .  88 . 1 1 3 .   CA   C -3.511  2.012  0.339 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  3 .  89 . 1 1 3 .   CB   C -2.580  3.219  0.474 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  3 .  90 . 1 1 3 .   CG   C -2.951  4.448 -0.358 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  3 .  91 . 1 1 3 .   HA   H -3.424  1.651 -0.685 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  3 .  92 . 1 1 3 .   HB2  H -2.545  3.512  1.523 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  3 .  93 . 1 1 3 .   O    O -3.870  0.636  2.274 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  4 .  94 . 1 1 1 LML C    C -2.908 -2.921 -2.652 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  4 .  95 . 1 1 1 LML CA   C -2.665 -3.345 -1.202 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  4 .  96 . 1 1 1 LML CB   C -1.853 -4.641 -1.187 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  4 .  97 . 1 1 1 LML CG   C -2.470 -5.687 -2.118 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  4 .  98 . 1 1 1 LML HA   H -3.607 -3.483 -0.671 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  4 .  99 . 1 1 1 LML HB2  H -0.828 -4.436 -1.494 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  4 . 100 . 1 1 1 LML O    O -3.990 -2.445 -2.991 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  4 . 101 . 1 1 2 .   C    C -2.655 -1.416  0.257 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  4 . 102 . 1 1 2 .   CA   C -1.798 -0.364  0.962 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  4 . 103 . 1 1 2 .   CB   C -0.543 -0.043  0.147 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  4 . 104 . 1 1 2 .   CD   C  0.130  1.229  2.218 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  4 . 105 . 1 1 2 .   CG   C  0.158  1.205  0.688 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  4 . 106 . 1 1 2 .   H2   H -3.018  1.230  0.406 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  4 . 107 . 1 1 2 .   HA   H -1.501 -0.727  1.946 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  4 . 108 . 1 1 2 .   HB2  H  0.141 -0.891  0.177 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  4 . 109 . 1 1 2 .   HB3  H -0.814  0.112 -0.897 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  4 . 110 . 1 1 2 .   HE21 H  0.809 -0.678  2.214 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  4 . 111 . 1 1 2 .   HE22 H  0.544  0.011  3.781 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  4 . 112 . 1 1 2 .   HG2  H  1.190  1.226  0.339 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  4 . 113 . 1 1 2 .   HG3  H -0.329  2.098  0.298 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  4 . 114 . 1 1 2 .   N    N -2.577  0.836  1.213 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  4 . 115 . 1 1 2 .   NE2  N  0.527  0.093  2.784 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  4 . 116 . 1 1 2 .   O    O -3.878 -1.415  0.388 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  4 . 117 . 1 1 2 .   OE1  O -0.228  2.214  2.842 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  4 . 118 . 1 1 3 .   C    C -2.674  1.345  2.433 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  4 . 119 . 1 1 3 .   CA   C -3.529  2.610  2.539 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  4 . 120 . 1 1 3 .   CB   C -2.851  3.858  1.971 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  4 . 121 . 1 1 3 .   CG   C -3.386  5.200  2.477 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  4 . 122 . 1 1 3 .   HA   H -4.447  2.455  1.972 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  4 . 123 . 1 1 3 .   HB2  H -1.786  3.805  2.197 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  4 . 124 . 1 1 3 .   O    O -2.135  0.869  3.431 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  5 . 125 . 1 1 1 LML C    C -3.467 -2.915 -2.796 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  5 . 126 . 1 1 1 LML CA   C -3.383 -3.613 -1.438 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  5 . 127 . 1 1 1 LML CB   C -2.882 -5.045 -1.638 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  5 . 128 . 1 1 1 LML CG   C -3.987 -5.938 -2.207 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  5 . 129 . 1 1 1 LML HA   H -4.353 -3.618 -0.939 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  5 . 130 . 1 1 1 LML HB2  H -2.027 -5.044 -2.314 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  5 . 131 . 1 1 1 LML O    O -4.509 -2.370 -3.155 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  5 . 132 . 1 1 2 .   C    C -2.482 -1.549 -0.557 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  5 . 133 . 1 1 2 .   CA   C -1.512 -0.913  0.441 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  5 . 134 . 1 1 2 .   CB   C -0.089 -0.883 -0.120 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  5 . 135 . 1 1 2 .   CD   C  0.373 -3.326  0.302 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  5 . 136 . 1 1 2 .   CG   C  0.278 -2.225 -0.756 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  5 . 137 . 1 1 2 .   H2   H -1.860  1.108  0.076 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  5 . 138 . 1 1 2 .   HA   H -1.517 -1.477  1.373 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  5 . 139 . 1 1 2 .   HB2  H -0.003 -0.089 -0.862 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  5 . 140 . 1 1 2 .   HB3  H  0.616 -0.650  0.679 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  5 . 141 . 1 1 2 .   HE21 H  0.308 -4.697 -1.186 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  5 . 142 . 1 1 2 .   HE22 H  0.428 -5.346  0.415 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  5 . 143 . 1 1 2 .   HG2  H -0.471 -2.495 -1.501 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  5 . 144 . 1 1 2 .   HG3  H  1.230 -2.135 -1.279 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  5 . 145 . 1 1 2 .   N    N -1.960  0.423  0.797 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  5 . 146 . 1 1 2 .   NE2  N  0.370 -4.558 -0.197 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  5 . 147 . 1 1 2 .   O    O -3.166 -0.846 -1.298 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  5 . 148 . 1 1 2 .   OE1  O  0.445 -3.073  1.494 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  5 . 149 . 1 1 3 .   C    C -2.459  0.678  1.997 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  5 . 150 . 1 1 3 .   CA   C -2.888  2.130  2.223 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  5 . 151 . 1 1 3 .   CB   C -1.715  3.097  2.398 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  5 . 152 . 1 1 3 .   CG   C -1.558  4.165  1.314 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  5 . 153 . 1 1 3 .   HA   H -3.452  2.463  1.353 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  5 . 154 . 1 1 3 .   HB2  H -1.822  3.597  3.361 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  5 . 155 . 1 1 3 .   O    O -2.586 -0.157  2.891 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  6 . 156 . 1 1 1 LML C    C -3.230 -2.698 -2.434 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  6 . 157 . 1 1 1 LML CA   C -3.003 -3.147 -0.989 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  6 . 158 . 1 1 1 LML CB   C -2.128 -4.402 -0.984 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  6 . 159 . 1 1 1 LML CG   C -2.673 -5.454 -1.952 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  6 . 160 . 1 1 1 LML HA   H -3.950 -3.344 -0.487 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  6 . 161 . 1 1 1 LML HB2  H -1.108 -4.140 -1.262 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  6 . 162 . 1 1 1 LML O    O -4.323 -2.259 -2.787 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  6 . 163 . 1 1 2 .   C    C -2.364 -2.119  1.104 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  6 . 164 . 1 1 2 .   CA   C -1.684 -0.923  1.775 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  6 . 165 . 1 1 2 .   CB   C -0.254 -1.269  2.193 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  6 . 166 . 1 1 2 .   CD   C -0.993 -2.772  4.079 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  6 . 167 . 1 1 2 .   CG   C -0.182 -2.678  2.785 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  6 . 168 . 1 1 2 .   H2   H -1.009  0.221  0.171 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  6 . 169 . 1 1 2 .   HA   H -2.251 -0.621  2.656 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  6 . 170 . 1 1 2 .   HB2  H  0.408 -1.199  1.331 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  6 . 171 . 1 1 2 .   HB3  H  0.100 -0.545  2.926 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  6 . 172 . 1 1 2 .   HE21 H  0.584 -1.976  5.069 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  6 . 173 . 1 1 2 .   HE22 H -0.795 -2.349  6.049 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  6 . 174 . 1 1 2 .   HG2  H -0.560 -3.400  2.062 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  6 . 175 . 1 1 2 .   HG3  H  0.857 -2.941  2.984 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  6 . 176 . 1 1 2 .   N    N -1.703  0.229  0.890 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  6 . 177 . 1 1 2 .   NE2  N -0.348 -2.329  5.155 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  6 . 178 . 1 1 2 .   O    O -2.839 -3.028  1.783 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  6 . 179 . 1 1 2 .   OE1  O -2.129 -3.216  4.100 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  6 . 180 . 1 1 3 .   C    C -2.590  1.200  1.053 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  6 . 181 . 1 1 3 .   CA   C -2.486  2.346  0.044 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  6 . 182 . 1 1 3 .   CB   C -1.295  3.274  0.289 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  6 . 183 . 1 1 3 .   CG   C -1.375  4.656 -0.364 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  6 . 184 . 1 1 3 .   HA   H -2.362  1.919 -0.951 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  6 . 185 . 1 1 3 .   HB2  H -1.179  3.409  1.365 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  6 . 186 . 1 1 3 .   O    O -3.448  1.219  1.934 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  7 . 187 . 1 1 1 LML C    C -3.519 -3.445 -2.670 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  7 . 188 . 1 1 1 LML CA   C -3.508 -3.884 -1.204 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  7 . 189 . 1 1 1 LML CB   C -3.018 -5.331 -1.116 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  7 . 190 . 1 1 1 LML CG   C -3.844 -6.246 -2.021 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  7 . 191 . 1 1 1 LML HA   H -4.500 -3.794 -0.761 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  7 . 192 . 1 1 1 LML HB2  H -1.968 -5.380 -1.404 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  7 . 193 . 1 1 1 LML O    O -4.567 -3.444 -3.314 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  7 . 194 . 1 1 2 .   C    C -2.623 -1.698 -0.670 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  7 . 195 . 1 1 2 .   CA   C -1.693 -0.894  0.241 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  7 . 196 . 1 1 2 .   CB   C -0.234 -1.044 -0.195 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  7 . 197 . 1 1 2 .   CD   C  0.028 -3.180  1.122 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  7 . 198 . 1 1 2 .   CG   C  0.172 -2.519 -0.251 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  7 . 199 . 1 1 2 .   H2   H -2.647  0.795 -0.519 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  7 . 200 . 1 1 2 .   HA   H -1.796 -1.237  1.270 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  7 . 201 . 1 1 2 .   HB2  H -0.094 -0.587 -1.174 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  7 . 202 . 1 1 2 .   HB3  H  0.414 -0.511  0.501 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  7 . 203 . 1 1 2 .   HE21 H -0.345 -4.935  0.185 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  7 . 204 . 1 1 2 .   HE22 H -0.362 -5.000  1.916 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  7 . 205 . 1 1 2 .   HG2  H -0.449 -3.043 -0.978 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  7 . 206 . 1 1 2 .   HG3  H  1.203 -2.603 -0.593 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  7 . 207 . 1 1 2 .   N    N -2.090  0.504  0.259 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  7 . 208 . 1 1 2 .   NE2  N -0.249 -4.479  1.070 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  7 . 209 . 1 1 2 .   O    O -3.263 -1.138 -1.559 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  7 . 210 . 1 1 2 .   OE1  O  0.161 -2.551  2.159 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  7 . 211 . 1 1 3 .   C    C -1.721  1.305  1.248 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  7 . 212 . 1 1 3 .   CA   C -2.215  2.748  1.127 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  7 . 213 . 1 1 3 .   CB   C -1.474  3.565  0.067 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  7 . 214 . 1 1 3 .   CG   C -1.502  5.084  0.249 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  7 . 215 . 1 1 3 .   HA   H -3.267  2.731  0.843 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  7 . 216 . 1 1 3 .   HB2  H -0.434  3.241  0.047 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  7 . 217 . 1 1 3 .   O    O -1.036  0.957  2.208 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  8 . 218 . 1 1 1 LML C    C -3.506 -3.049 -2.788 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  8 . 219 . 1 1 1 LML CA   C -3.405 -3.975 -1.574 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  8 . 220 . 1 1 1 LML CB   C -2.629 -5.234 -1.965 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  8 . 221 . 1 1 1 LML CG   C -3.188 -5.845 -3.252 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  8 . 222 . 1 1 1 LML HA   H -4.394 -4.241 -1.201 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  8 . 223 . 1 1 1 LML HB2  H -1.576 -4.989 -2.102 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  8 . 224 . 1 1 1 LML O    O -4.540 -2.420 -3.009 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  8 . 225 . 1 1 2 .   C    C -2.994 -2.003 -0.235 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  8 . 226 . 1 1 2 .   CA   C -2.246 -1.418  0.965 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  8 . 227 . 1 1 2 .   CB   C -0.903 -2.121  1.170 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  8 . 228 . 1 1 2 .   CD   C -0.869 -0.807  3.321 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  8 . 229 . 1 1 2 .   CG   C -0.030 -1.356  2.166 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  8 . 230 . 1 1 2 .   H2   H -1.619  0.285 -0.058 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  8 . 231 . 1 1 2 .   HA   H -2.849 -1.529  1.866 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  8 . 232 . 1 1 2 .   HB2  H -1.071 -3.136  1.532 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  8 . 233 . 1 1 2 .   HB3  H -0.384 -2.206  0.215 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  8 . 234 . 1 1 2 .   HE21 H  0.287  0.855  3.309 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  8 . 235 . 1 1 2 .   HE22 H -0.974  0.839  4.496 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  8 . 236 . 1 1 2 .   HG2  H  0.746 -2.015  2.556 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  8 . 237 . 1 1 2 .   HG3  H  0.475 -0.535  1.656 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  8 . 238 . 1 1 2 .   N    N -2.064  0.014  0.796 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  8 . 239 . 1 1 2 .   NE2  N -0.487  0.395  3.744 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  8 . 240 . 1 1 2 .   O    O -3.745 -1.298 -0.907 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  8 . 241 . 1 1 2 .   OE1  O -1.801 -1.433  3.798 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  8 . 242 . 1 1 3 .   C    C -2.470  0.867  1.725 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  8 . 243 . 1 1 3 .   CA   C -2.210  2.341  1.405 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  8 . 244 . 1 1 3 .   CB   C -2.622  2.744 -0.013 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  8 . 245 . 1 1 3 .   CG   C -1.769  3.827 -0.677 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  8 . 246 . 1 1 3 .   HA   H -2.791  2.952  2.095 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  8 . 247 . 1 1 3 .   HB2  H -2.600  1.855 -0.643 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  8 . 248 . 1 1 3 .   O    O -3.018  0.543  2.777 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       .  9 . 249 . 1 1 1 LML C    C -3.429 -2.861 -2.748 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       .  9 . 250 . 1 1 1 LML CA   C -3.460 -3.462 -1.341 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       .  9 . 251 . 1 1 1 LML CB   C -2.622 -4.742 -1.322 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       .  9 . 252 . 1 1 1 LML CG   C -3.012 -5.670 -2.474 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       .  9 . 253 . 1 1 1 LML HA   H -4.482 -3.675 -1.028 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       .  9 . 254 . 1 1 1 LML HB2  H -1.564 -4.489 -1.396 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       .  9 . 255 . 1 1 1 LML O    O -4.438 -2.350 -3.231 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       .  9 . 256 . 1 1 2 .   C    C -3.100 -2.713  0.930 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       .  9 . 257 . 1 1 2 .   CA   C -2.533 -1.612  1.828 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       .  9 . 258 . 1 1 2 .   CB   C -1.216 -2.052  2.471 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       .  9 . 259 . 1 1 2 .   CD   C -2.335 -3.665  4.054 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       .  9 . 260 . 1 1 2 .   CG   C -1.295 -3.505  2.943 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       .  9 . 261 . 1 1 2 .   H2   H -1.597 -0.393  0.421 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       .  9 . 262 . 1 1 2 .   HA   H -3.249 -1.368  2.612 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       .  9 . 263 . 1 1 2 .   HB2  H -0.403 -1.942  1.753 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       .  9 . 264 . 1 1 2 .   HB3  H -0.985 -1.403  3.316 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       .  9 . 265 . 1 1 2 .   HE21 H -0.821 -3.754  5.394 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       .  9 . 266 . 1 1 2 .   HE22 H -2.412 -3.886  6.064 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       .  9 . 267 . 1 1 2 .   HG2  H -1.553 -4.150  2.103 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       .  9 . 268 . 1 1 2 .   HG3  H -0.319 -3.827  3.305 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       .  9 . 269 . 1 1 2 .   N    N -2.358 -0.384  1.070 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       .  9 . 270 . 1 1 2 .   NE2  N -1.813 -3.778  5.271 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       .  9 . 271 . 1 1 2 .   O    O -3.632 -3.707  1.422 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       .  9 . 272 . 1 1 2 .   OE1  O -3.533 -3.684  3.820 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       .  9 . 273 . 1 1 3 .   C    C -3.165  0.651  1.252 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       .  9 . 274 . 1 1 3 .   CA   C -2.856  1.871  0.381 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       .  9 . 275 . 1 1 3 .   CB   C -1.613  2.644  0.827 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       .  9 . 276 . 1 1 3 .   CG   C -1.523  4.098  0.357 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       .  9 . 277 . 1 1 3 .   HA   H -2.676  1.532 -0.638 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       .  9 . 278 . 1 1 3 .   HB2  H -1.572  2.632  1.916 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       .  9 . 279 . 1 1 3 .   O    O -4.103  0.672  2.047 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 1 
       . 10 . 280 . 1 1 1 LML C    C -3.388 -2.887 -2.732 . . . 1.0 . . . . . . . . . . . . A . 157 DAR C    . . . . . . . . . rr_1bfw 1 
       . 10 . 281 . 1 1 1 LML CA   C -3.333 -3.424 -1.300 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CA   . . . . . . . . . rr_1bfw 1 
       . 10 . 282 . 1 1 1 LML CB   C -2.498 -4.705 -1.274 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CB   . . . . . . . . . rr_1bfw 1 
       . 10 . 283 . 1 1 1 LML CG   C -2.960 -5.682 -2.357 . . . 1.0 . . . . . . . . . . . . A . 157 DAR CG   . . . . . . . . . rr_1bfw 1 
       . 10 . 284 . 1 1 1 LML HA   H -4.334 -3.618 -0.915 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HA   . . . . . . . . . rr_1bfw 1 
       . 10 . 285 . 1 1 1 LML HB2  H -1.446 -4.461 -1.425 . . . 1.0 . . . . . . . . . . . . A . 157 DAR HB2  . . . . . . . . . rr_1bfw 1 
       . 10 . 286 . 1 1 1 LML O    O -4.425 -2.394 -3.174 . . . 1.0 . . . . . . . . . . . . A . 157 DAR O    . . . . . . . . . rr_1bfw 1 
       . 10 . 287 . 1 1 2 .   C    C -3.156 -2.354  0.862 . . . 1.0 . . . . . . . . . . . . A . 158 DGN C    . . . . . . . . . rr_1bfw 1 
       . 10 . 288 . 1 1 2 .   CA   C -2.486 -1.246  1.678 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CA   . . . . . . . . . rr_1bfw 1 
       . 10 . 289 . 1 1 2 .   CB   C -1.113 -1.692  2.185 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CB   . . . . . . . . . rr_1bfw 1 
       . 10 . 290 . 1 1 2 .   CD   C -2.266 -3.296  3.753 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CD   . . . . . . . . . rr_1bfw 1 
       . 10 . 291 . 1 1 2 .   CG   C -1.162 -3.130  2.707 . . . 1.0 . . . . . . . . . . . . A . 158 DGN CG   . . . . . . . . . rr_1bfw 1 
       . 10 . 292 . 1 1 2 .   H2   H -2.602 -0.138 -0.082 . . . 1.0 . . . . . . . . . . . . A . 158 DGN H2   . . . . . . . . . rr_1bfw 1 
       . 10 . 293 . 1 1 2 .   HA   H -3.113 -0.984  2.530 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HA   . . . . . . . . . rr_1bfw 1 
       . 10 . 294 . 1 1 2 .   HB2  H -0.383 -1.618  1.379 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB2  . . . . . . . . . rr_1bfw 1 
       . 10 . 295 . 1 1 2 .   HB3  H -0.780 -1.024  2.979 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HB3  . . . . . . . . . rr_1bfw 1 
       . 10 . 296 . 1 1 2 .   HE21 H -2.250 -5.287  3.383 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE21 . . . . . . . . . rr_1bfw 1 
       . 10 . 297 . 1 1 2 .   HE22 H -3.386 -4.765  4.582 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HE22 . . . . . . . . . rr_1bfw 1 
       . 10 . 298 . 1 1 2 .   HG2  H -1.335 -3.816  1.877 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG2  . . . . . . . . . rr_1bfw 1 
       . 10 . 299 . 1 1 2 .   HG3  H -0.199 -3.394  3.143 . . . 1.0 . . . . . . . . . . . . A . 158 DGN HG3  . . . . . . . . . rr_1bfw 1 
       . 10 . 300 . 1 1 2 .   N    N -2.380 -0.032  0.888 . . . 1.0 . . . . . . . . . . . . A . 158 DGN N    . . . . . . . . . rr_1bfw 1 
       . 10 . 301 . 1 1 2 .   NE2  N -2.667 -4.553  3.920 . . . 1.0 . . . . . . . . . . . . A . 158 DGN NE2  . . . . . . . . . rr_1bfw 1 
       . 10 . 302 . 1 1 2 .   O    O -3.978 -3.105  1.385 . . . 1.0 . . . . . . . . . . . . A . 158 DGN O    . . . . . . . . . rr_1bfw 1 
       . 10 . 303 . 1 1 2 .   OE1  O -2.723 -2.347  4.367 . . . 1.0 . . . . . . . . . . . . A . 158 DGN OE1  . . . . . . . . . rr_1bfw 1 
       . 10 . 304 . 1 1 3 .   C    C -2.014  1.114  1.443 . . . 1.0 . . . . . . . . . . . . A . 159 LML C    . . . . . . . . . rr_1bfw 1 
       . 10 . 305 . 1 1 3 .   CA   C -1.948  2.305  0.484 . . . 1.0 . . . . . . . . . . . . A . 159 LML CA   . . . . . . . . . rr_1bfw 1 
       . 10 . 306 . 1 1 3 .   CB   C -3.319  2.877  0.120 . . . 1.0 . . . . . . . . . . . . A . 159 LML CB   . . . . . . . . . rr_1bfw 1 
       . 10 . 307 . 1 1 3 .   CG   C -3.386  4.394 -0.063 . . . 1.0 . . . . . . . . . . . . A . 159 LML CG   . . . . . . . . . rr_1bfw 1 
       . 10 . 308 . 1 1 3 .   HA   H -1.382  3.104  0.963 . . . 1.0 . . . . . . . . . . . . A . 159 LML HA   . . . . . . . . . rr_1bfw 1 
       . 10 . 309 . 1 1 3 .   HB2  H -3.656  2.404 -0.803 . . . 1.0 . . . . . . . . . . . . A . 159 LML HB2  . . . . . . . . . rr_1bfw 1 
       . 10 . 310 . 1 1 3 .   O    O -1.738  1.255  2.633 . . . 1.0 . . . . . . . . . . . . A . 159 LML O    . . . . . . . . . rr_1bfw 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_1bfw
    _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 1bfw.mr . . "MR format" 1  comment               "Not applicable" "Not applicable"   0 rr_1bfw 1 
       1 1bfw.mr . . DYANA/DIANA 2  distance               NOE              simple          120 rr_1bfw 1 
       1 1bfw.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable"   0 rr_1bfw 1 
    stop_

save_


save_constraint_statistics
    _Constraint_stat_list.Sf_category   constraint_statistics
    _Constraint_stat_list.Sf_framecode  constraint_statistics
    _Constraint_stat_list.Entry_ID      rr_1bfw
    _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 "From CCPN project: '1bfw'" . . . . distance "general distance" . 0 rr_1bfw 1 
    stop_

    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 1bfw.mr . . "MR format" 1  comment               "Not applicable" "Not applicable"   0 rr_1bfw 1 
       1 1bfw.mr . . DYANA/DIANA 2  distance               NOE              simple          120 rr_1bfw 1 
       1 1bfw.mr . . "MR format" 3 "nomenclature mapping" "Not applicable" "Not applicable"   0 rr_1bfw 1 
    stop_

save_


save_DYANA/DIANA_distance_constraints_2
    _Gen_dist_constraint_list.Sf_category         general_distance_constraints
    _Gen_dist_constraint_list.Sf_framecode        DYANA/DIANA_distance_constraints_2
    _Gen_dist_constraint_list.Entry_ID            rr_1bfw
    _Gen_dist_constraint_list.ID                  1
    _Gen_dist_constraint_list.Constraint_type     NOE
    _Gen_dist_constraint_list.Details             "Generated by Wattos"
    _Gen_dist_constraint_list.Constraint_file_ID  1
    _Gen_dist_constraint_list.Block_ID            2

    loop_
       _Gen_dist_constraint_software.Software_ID
       _Gen_dist_constraint_software.Software_label
       _Gen_dist_constraint_software.Method_ID
       _Gen_dist_constraint_software.Method_label
       _Gen_dist_constraint_software.Entry_ID
       _Gen_dist_constraint_software.Gen_dist_constraint_list_ID

       . . . . rr_1bfw 1 
    stop_

    loop_
       _Gen_dist_constraint_comment_org.ID
       _Gen_dist_constraint_comment_org.Comment_text
       _Gen_dist_constraint_comment_org.Comment_begin_line
       _Gen_dist_constraint_comment_org.Comment_begin_column
       _Gen_dist_constraint_comment_org.Comment_end_line
       _Gen_dist_constraint_comment_org.Comment_end_column
       _Gen_dist_constraint_comment_org.Entry_ID
       _Gen_dist_constraint_comment_org.Gen_dist_constraint_list_ID

       1 "lower distance restraints" 1 1 1 27 rr_1bfw 1 
    stop_

    loop_
       _Gen_dist_constraint_conv_err.ID
       _Gen_dist_constraint_conv_err.Gen_dist_constraint_parse_file_ID
       _Gen_dist_constraint_conv_err.Parse_file_constraint_ID
       _Gen_dist_constraint_conv_err.Conv_error_type
       _Gen_dist_constraint_conv_err.Conv_error_note
       _Gen_dist_constraint_conv_err.Entry_ID
       _Gen_dist_constraint_conv_err.Gen_dist_constraint_list_ID

         1 2   1 1 "Not handling restraint 1, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.QB' (nmrStar names) not linked"    rr_1bfw 1 
         2 2   2 1 "Not handling restraint 2, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.HG' (nmrStar names) not linked"    rr_1bfw 1 
         3 2   3 1 "Not handling restraint 3, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         4 2   4 1 "Not handling restraint 4, item 1, resonance(s) ' .159.HA' (nmrStar names),' .158.HN' (nmrStar names) not linked"    rr_1bfw 1 
         5 2   5 1 "Not handling restraint 5, item 1, resonance(s) ' .159.QB' (nmrStar names),' .159.HG' (nmrStar names) not linked"    rr_1bfw 1 
         6 2   6 1 "Not handling restraint 6, item 1, resonance(s) ' .159.QB' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         7 2   7 1 "Not handling restraint 7, item 1, resonance(s) ' .159.HG' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         8 2   8 1 "Not handling restraint 8, item 1, resonance(s) ' .159.QQD' (nmrStar names),' .150.HG' (nmrStar names) not linked"   rr_1bfw 1 
         9 2   9 1 "Not handling restraint 9, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.HA' (nmrStar names) not linked"    rr_1bfw 1 
        10 2  10 1 "Not handling restraint 10, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.QB' (nmrStar names) not linked"   rr_1bfw 1 
        11 2  11 1 "Not handling restraint 11, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.QG' (nmrStar names) not linked"   rr_1bfw 1 
        12 2  12 1 "Not handling restraint 12, item 1, resonance(s) ' .158.HA' (nmrStar names),' .158.QB' (nmrStar names) not linked"   rr_1bfw 1 
        13 2  13 1 "Not handling restraint 13, item 1, resonance(s) ' .158.HA' (nmrStar names),' .158.QG' (nmrStar names) not linked"   rr_1bfw 1 
        14 2  14 1 "Not handling restraint 14, item 1, resonance(s) ' .158.HA' (nmrStar names),' .157.HN' (nmrStar names) not linked"   rr_1bfw 1 
        15 2  15 1 "Not handling restraint 15, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.HA' (nmrStar names) not linked"   rr_1bfw 1 
        16 2  16 1 "Not handling restraint 16, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QB' (nmrStar names) not linked"   rr_1bfw 1 
        17 2  17 1 "Not handling restraint 17, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QG' (nmrStar names) not linked"   rr_1bfw 1 
        18 2  18 1 "Not handling restraint 18, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QD' (nmrStar names) not linked"   rr_1bfw 1 
        19 2  19 1 "Not handling restraint 19, item 1, resonance(s) ' .157.HN' (nmrStar names),' .156.HN' (nmrStar names) not linked"   rr_1bfw 1 
        20 2  20 1 "Not handling restraint 20, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QB' (nmrStar names) not linked"   rr_1bfw 1 
        21 2  21 1 "Not handling restraint 21, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QG' (nmrStar names) not linked"   rr_1bfw 1 
        22 2  22 1 "Not handling restraint 22, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QD' (nmrStar names) not linked"   rr_1bfw 1 
        23 2  23 1 "Not handling restraint 23, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.HE' (nmrStar names) not linked"   rr_1bfw 1 
        24 2  24 1 "Not handling restraint 24, item 1, resonance(s) ' .157.HA' (nmrStar names),' .156.HN' (nmrStar names) not linked"   rr_1bfw 1 
        25 2  25 1 "Not handling restraint 25, item 1, resonance(s) ' .156.HN' (nmrStar names),' .156.HA' (nmrStar names) not linked"   rr_1bfw 1 
        26 2  26 1 "Not handling restraint 26, item 1, resonance(s) ' .156.HN' (nmrStar names),' .156.QB' (nmrStar names) not linked"   rr_1bfw 1 
        27 2  27 1 "Not handling restraint 27, item 1, resonance(s) ' .156.HA' (nmrStar names),' .156.QB' (nmrStar names) not linked"   rr_1bfw 1 
        28 2  28 1 "Not handling restraint 28, item 1, resonance(s) ' .156.HA' (nmrStar names),' .155.HN' (nmrStar names) not linked"   rr_1bfw 1 
        29 2  29 1 "Not handling restraint 29, item 1, resonance(s) ' .156.QB' (nmrStar names),' .155.HN' (nmrStar names) not linked"   rr_1bfw 1 
        30 2  30 1 "Not handling restraint 30, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.HA' (nmrStar names) not linked"   rr_1bfw 1 
        31 2  31 1 "Not handling restraint 31, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.HB' (nmrStar names) not linked"   rr_1bfw 1 
        32 2  32 1 "Not handling restraint 32, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.QQG' (nmrStar names) not linked"  rr_1bfw 1 
        33 2  33 1 "Not handling restraint 33, item 1, resonance(s) ' .155.HN' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        34 2  34 1 "Not handling restraint 34, item 1, resonance(s) ' .155.HA' (nmrStar names),' .155.HB' (nmrStar names) not linked"   rr_1bfw 1 
        35 2  35 1 "Not handling restraint 35, item 1, resonance(s) ' .155.HA' (nmrStar names),' .155.QQG' (nmrStar names) not linked"  rr_1bfw 1 
        36 2  36 1 "Not handling restraint 36, item 1, resonance(s) ' .155.HA' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        37 2  37 1 "Not handling restraint 37, item 1, resonance(s) ' .155.HB' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        38 2  38 1 "Not handling restraint 38, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.HA' (nmrStar names) not linked"   rr_1bfw 1 
        39 2  39 1 "Not handling restraint 39, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QB' (nmrStar names) not linked"   rr_1bfw 1 
        40 2  40 1 "Not handling restraint 40, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QG' (nmrStar names) not linked"   rr_1bfw 1 
        41 2  41 1 "Not handling restraint 41, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QD' (nmrStar names) not linked"   rr_1bfw 1 
        42 2  42 1 "Not handling restraint 42, item 1, resonance(s) ' .154.HN' (nmrStar names),' .151.QQD' (nmrStar names) not linked"  rr_1bfw 1 
        43 2  43 1 "Not handling restraint 43, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QB' (nmrStar names) not linked"   rr_1bfw 1 
        44 2  44 1 "Not handling restraint 44, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QG' (nmrStar names) not linked"   rr_1bfw 1 
        45 2  45 1 "Not handling restraint 45, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QD' (nmrStar names) not linked"   rr_1bfw 1 
        46 2  46 1 "Not handling restraint 46, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.HE' (nmrStar names) not linked"   rr_1bfw 1 
        47 2  47 1 "Not handling restraint 47, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QB' (nmrStar names) not linked"   rr_1bfw 1 
        48 2  48 1 "Not handling restraint 48, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QG' (nmrStar names) not linked"   rr_1bfw 1 
        49 2  49 1 "Not handling restraint 49, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QD' (nmrStar names) not linked"   rr_1bfw 1 
        50 2  50 1 "Not handling restraint 50, item 1, resonance(s) ' .153.QB' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        51 2  51 1 "Not handling restraint 51, item 1, resonance(s) ' .153.QG' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        52 2  52 1 "Not handling restraint 52, item 1, resonance(s) ' .153.QD' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        53 2  53 1 "Not handling restraint 53, item 1, resonance(s) ' .153.HA' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        54 2  54 1 "Not handling restraint 54, item 1, resonance(s) ' .153.QB' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        55 2  55 1 "Not handling restraint 55, item 1, resonance(s) ' .153.QG' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        56 2  56 1 "Not handling restraint 56, item 1, resonance(s) ' .153.QD' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        57 2  57 1 "Not handling restraint 57, item 1, resonance(s) ' .152.HN' (nmrStar names),' .152.HA' (nmrStar names) not linked"   rr_1bfw 1 
        58 2  58 1 "Not handling restraint 58, item 1, resonance(s) ' .152.HN' (nmrStar names),' .152.QB' (nmrStar names) not linked"   rr_1bfw 1 
        59 2  59 1 "Not handling restraint 59, item 1, resonance(s) ' .152.HA' (nmrStar names),' .152.QB' (nmrStar names) not linked"   rr_1bfw 1 
        60 2  60 1 "Not handling restraint 60, item 1, resonance(s) ' .152.HA' (nmrStar names),' .151.HN' (nmrStar names) not linked"   rr_1bfw 1 
        61 2  61 1 "Not handling restraint 61, item 1, resonance(s) ' .152.QB' (nmrStar names),' .151.HN' (nmrStar names) not linked"   rr_1bfw 1 
        62 2  62 1 "Not handling restraint 62, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.HA' (nmrStar names) not linked"   rr_1bfw 1 
        63 2  63 1 "Not handling restraint 63, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.QB' (nmrStar names) not linked"   rr_1bfw 1 
        64 2  64 1 "Not handling restraint 64, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.HG' (nmrStar names) not linked"   rr_1bfw 1 
        65 2  65 1 "Not handling restraint 65, item 1, resonance(s) ' .151.QQD' (nmrStar names),' .151.HN' (nmrStar names) not linked"  rr_1bfw 1 
        66 2  66 1 "Not handling restraint 66, item 1, resonance(s) ' .151.HA' (nmrStar names),' .151.QB' (nmrStar names) not linked"   rr_1bfw 1 
        67 2  67 1 "Not handling restraint 67, item 1, resonance(s) ' .151.HA' (nmrStar names),' .151.HG' (nmrStar names) not linked"   rr_1bfw 1 
        68 2  68 1 "Not handling restraint 68, item 1, resonance(s) ' .151.QQD' (nmrStar names),' .151.HA' (nmrStar names) not linked"  rr_1bfw 1 
        69 2  69 1 "Not handling restraint 69, item 1, resonance(s) ' .150.HN' (nmrStar names),' .150.HA' (nmrStar names) not linked"   rr_1bfw 1 
        70 2  70 1 "Not handling restraint 70, item 1, resonance(s) ' .150.HN' (nmrStar names),' .150.QB' (nmrStar names) not linked"   rr_1bfw 1 
        71 2  71 1 "Not handling restraint 71, item 1, resonance(s) ' .150.HA' (nmrStar names),' .150.QB' (nmrStar names) not linked"   rr_1bfw 1 
        72 2  72 1 "Not handling restraint 72, item 1, resonance(s) ' .150.HA' (nmrStar names),' .149.HN' (nmrStar names) not linked"   rr_1bfw 1 
        73 2  73 1 "Not handling restraint 73, item 1, resonance(s) ' .150.QB' (nmrStar names),' .149.HN' (nmrStar names) not linked"   rr_1bfw 1 
        74 2  74 1 "Not handling restraint 74, item 1, resonance(s) ' .149.HN' (nmrStar names),' .149.QA' (nmrStar names) not linked"   rr_1bfw 1 
        75 2  75 1 "Not handling restraint 75, item 1, resonance(s) ' .149.HN' (nmrStar names),' .148.HN' (nmrStar names) not linked"   rr_1bfw 1 
        76 2  76 1 "Not handling restraint 76, item 1, resonance(s) ' .149.QA' (nmrStar names),' .148.HN' (nmrStar names) not linked"   rr_1bfw 1 
        77 2  77 1 "Not handling restraint 77, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.HA' (nmrStar names) not linked"   rr_1bfw 1 
        78 2  78 1 "Not handling restraint 78, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.QB' (nmrStar names) not linked"   rr_1bfw 1 
        79 2  79 1 "Not handling restraint 79, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.QD' (nmrStar names) not linked"   rr_1bfw 1 
        80 2  80 1 "Not handling restraint 80, item 1, resonance(s) ' .148.HA' (nmrStar names),' .148.QB' (nmrStar names) not linked"   rr_1bfw 1 
        81 2  81 1 "Not handling restraint 81, item 1, resonance(s) ' .148.HA' (nmrStar names),' .148.QD' (nmrStar names) not linked"   rr_1bfw 1 
        82 2  82 1 "Not handling restraint 82, item 1, resonance(s) ' .148.HA' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        83 2  83 1 "Not handling restraint 83, item 1, resonance(s) ' .148.QB' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        84 2  84 1 "Not handling restraint 84, item 1, resonance(s) ' .148.QD' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        85 2  85 1 "Not handling restraint 85, item 1, resonance(s) ' .147.HN' (nmrStar names),' .147.HA' (nmrStar names) not linked"   rr_1bfw 1 
        86 2  86 1 "Not handling restraint 86, item 1, resonance(s) ' .147.HN' (nmrStar names),' .147.QB' (nmrStar names) not linked"   rr_1bfw 1 
        87 2  87 1 "Not handling restraint 87, item 1, resonance(s) ' .147.HN' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        88 2  88 1 "Not handling restraint 88, item 1, resonance(s) ' .147.HA' (nmrStar names),' .147.QB' (nmrStar names) not linked"   rr_1bfw 1 
        89 2  89 1 "Not handling restraint 89, item 1, resonance(s) ' .147.HA' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        90 2  90 1 "Not handling restraint 90, item 1, resonance(s) ' .147.QB' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        91 2  91 1 "Not handling restraint 91, item 1, resonance(s) ' .146.HN' (nmrStar names),' .146.QA' (nmrStar names) not linked"   rr_1bfw 1 
        92 2  92 1 "Not handling restraint 92, item 1, resonance(s) ' .146.HN' (nmrStar names),' .145.HN' (nmrStar names) not linked"   rr_1bfw 1 
        93 2  93 1 "Not handling restraint 93, item 1, resonance(s) ' .146.QA' (nmrStar names),' .145.HN' (nmrStar names) not linked"   rr_1bfw 1 
        94 2  94 1 "Not handling restraint 94, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.HA' (nmrStar names) not linked"   rr_1bfw 1 
        95 2  95 1 "Not handling restraint 95, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QB' (nmrStar names) not linked"   rr_1bfw 1 
        96 2  96 1 "Not handling restraint 96, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QG' (nmrStar names) not linked"   rr_1bfw 1 
        97 2  97 1 "Not handling restraint 97, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QD' (nmrStar names) not linked"   rr_1bfw 1 
        98 2  98 1 "Not handling restraint 98, item 1, resonance(s) ' .145.HN' (nmrStar names),' .144.HN' (nmrStar names) not linked"   rr_1bfw 1 
        99 2  99 1 "Not handling restraint 99, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QB' (nmrStar names) not linked"   rr_1bfw 1 
       100 2 100 1 "Not handling restraint 100, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QG' (nmrStar names) not linked"  rr_1bfw 1 
       101 2 101 1 "Not handling restraint 101, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QD' (nmrStar names) not linked"  rr_1bfw 1 
       102 2 102 1 "Not handling restraint 102, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.HE' (nmrStar names) not linked"  rr_1bfw 1 
       103 2 103 1 "Not handling restraint 103, item 1, resonance(s) ' .145.HA' (nmrStar names),' .144.HN' (nmrStar names) not linked"  rr_1bfw 1 
       104 2 104 1 "Not handling restraint 104, item 1, resonance(s) ' .145.QB' (nmrStar names),' .144.HN' (nmrStar names) not linked"  rr_1bfw 1 
       105 2 105 1 "Not handling restraint 105, item 1, resonance(s) ' .144.HN' (nmrStar names),' .144.HA' (nmrStar names) not linked"  rr_1bfw 1 
       106 2 106 1 "Not handling restraint 106, item 1, resonance(s) ' .144.HN' (nmrStar names),' .144.HB' (nmrStar names) not linked"  rr_1bfw 1 
       107 2 107 1 "Not handling restraint 107, item 1, resonance(s) ' .144.HN' (nmrStar names),' .143.QA' (nmrStar names) not linked"  rr_1bfw 1 
       108 2 108 1 "Not handling restraint 108, item 1, resonance(s) ' .144.HA' (nmrStar names),' .144.HB' (nmrStar names) not linked"  rr_1bfw 1 
       109 2 109 1 "Not handling restraint 109, item 1, resonance(s) ' .144.HA' (nmrStar names),' .144.QQG' (nmrStar names) not linked" rr_1bfw 1 
       110 2 110 1 "Not handling restraint 110, item 1, resonance(s) ' .144.HA' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       111 2 111 1 "Not handling restraint 111, item 1, resonance(s) ' .144.HB' (nmrStar names),' .144.QQG' (nmrStar names) not linked" rr_1bfw 1 
       112 2 112 1 "Not handling restraint 112, item 1, resonance(s) ' .144.HB' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       113 2 113 1 "Not handling restraint 113, item 1, resonance(s) ' .143.HN' (nmrStar names),' .144.QG2' (nmrStar names) not linked" rr_1bfw 1 
       114 2 114 1 "Not handling restraint 114, item 1, resonance(s) ' .144.HN' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       115 2 115 1 "Not handling restraint 115, item 1, resonance(s) ' .143.QA' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       116 2 116 1 "Not handling restraint 116, item 1, resonance(s) ' .143.QA' (nmrStar names),' .142.HN' (nmrStar names) not linked"  rr_1bfw 1 
       117 2 117 1 "Not handling restraint 117, item 1, resonance(s) ' .142.HN' (nmrStar names),' .142.HA' (nmrStar names) not linked"  rr_1bfw 1 
       118 2 118 1 "Not handling restraint 118, item 1, resonance(s) ' .142.HN' (nmrStar names),' .142.QB' (nmrStar names) not linked"  rr_1bfw 1 
       119 2 119 1 "Not handling restraint 119, item 1, resonance(s) ' .142.HA' (nmrStar names),' .142.QB' (nmrStar names) not linked"  rr_1bfw 1 
       120 2 120 1 "Not handling restraint 120, item 1, resonance(s) ' .141.HN' (nmrStar names),' .141.QA' (nmrStar names) not linked"  rr_1bfw 1 
    stop_

save_


save_DYANA/DIANA_distance_constraints_2_1
    _Distance_constraint_list.Sf_category         distance_constraints
    _Distance_constraint_list.Sf_framecode        DYANA/DIANA_distance_constraints_2_1
    _Distance_constraint_list.Entry_ID            rr_1bfw
    _Distance_constraint_list.ID                  1
    _Distance_constraint_list.Constraint_type     NOE
    _Distance_constraint_list.Details             "Generated by Wattos"
    _Distance_constraint_list.Constraint_file_ID  1
    _Distance_constraint_list.Block_ID            2

    loop_
       _Distance_constraint_software.Software_ID
       _Distance_constraint_software.Software_label
       _Distance_constraint_software.Method_ID
       _Distance_constraint_software.Method_label
       _Distance_constraint_software.Entry_ID
       _Distance_constraint_software.Distance_constraint_list_ID

       . . . . rr_1bfw 1 
    stop_

    loop_
       _Dist_constraint_comment_org.ID
       _Dist_constraint_comment_org.Comment_text
       _Dist_constraint_comment_org.Comment_begin_line
       _Dist_constraint_comment_org.Comment_begin_column
       _Dist_constraint_comment_org.Comment_end_line
       _Dist_constraint_comment_org.Comment_end_column
       _Dist_constraint_comment_org.Entry_ID
       _Dist_constraint_comment_org.Distance_constraint_list_ID

       1 "lower distance restraints" 1 1 1 27 rr_1bfw 1 
    stop_

    loop_
       _Dist_constraint_conv_err.ID
       _Dist_constraint_conv_err.Dist_constraint_parse_file_ID
       _Dist_constraint_conv_err.Parse_file_constraint_ID
       _Dist_constraint_conv_err.Conv_error_type
       _Dist_constraint_conv_err.Conv_error_note
       _Dist_constraint_conv_err.Entry_ID
       _Dist_constraint_conv_err.Distance_constraint_list_ID

         1 2   1 1 "Not handling restraint 1, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.QB' (nmrStar names) not linked"    rr_1bfw 1 
         2 2   2 1 "Not handling restraint 2, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.HG' (nmrStar names) not linked"    rr_1bfw 1 
         3 2   3 1 "Not handling restraint 3, item 1, resonance(s) ' .159.HA' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         4 2   4 1 "Not handling restraint 4, item 1, resonance(s) ' .159.HA' (nmrStar names),' .158.HN' (nmrStar names) not linked"    rr_1bfw 1 
         5 2   5 1 "Not handling restraint 5, item 1, resonance(s) ' .159.QB' (nmrStar names),' .159.HG' (nmrStar names) not linked"    rr_1bfw 1 
         6 2   6 1 "Not handling restraint 6, item 1, resonance(s) ' .159.QB' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         7 2   7 1 "Not handling restraint 7, item 1, resonance(s) ' .159.HG' (nmrStar names),' .159.QQD' (nmrStar names) not linked"   rr_1bfw 1 
         8 2   8 1 "Not handling restraint 8, item 1, resonance(s) ' .159.QQD' (nmrStar names),' .150.HG' (nmrStar names) not linked"   rr_1bfw 1 
         9 2   9 1 "Not handling restraint 9, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.HA' (nmrStar names) not linked"    rr_1bfw 1 
        10 2  10 1 "Not handling restraint 10, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.QB' (nmrStar names) not linked"   rr_1bfw 1 
        11 2  11 1 "Not handling restraint 11, item 1, resonance(s) ' .158.HN' (nmrStar names),' .158.QG' (nmrStar names) not linked"   rr_1bfw 1 
        12 2  12 1 "Not handling restraint 12, item 1, resonance(s) ' .158.HA' (nmrStar names),' .158.QB' (nmrStar names) not linked"   rr_1bfw 1 
        13 2  13 1 "Not handling restraint 13, item 1, resonance(s) ' .158.HA' (nmrStar names),' .158.QG' (nmrStar names) not linked"   rr_1bfw 1 
        14 2  14 1 "Not handling restraint 14, item 1, resonance(s) ' .158.HA' (nmrStar names),' .157.HN' (nmrStar names) not linked"   rr_1bfw 1 
        15 2  15 1 "Not handling restraint 15, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.HA' (nmrStar names) not linked"   rr_1bfw 1 
        16 2  16 1 "Not handling restraint 16, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QB' (nmrStar names) not linked"   rr_1bfw 1 
        17 2  17 1 "Not handling restraint 17, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QG' (nmrStar names) not linked"   rr_1bfw 1 
        18 2  18 1 "Not handling restraint 18, item 1, resonance(s) ' .157.HN' (nmrStar names),' .157.QD' (nmrStar names) not linked"   rr_1bfw 1 
        19 2  19 1 "Not handling restraint 19, item 1, resonance(s) ' .157.HN' (nmrStar names),' .156.HN' (nmrStar names) not linked"   rr_1bfw 1 
        20 2  20 1 "Not handling restraint 20, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QB' (nmrStar names) not linked"   rr_1bfw 1 
        21 2  21 1 "Not handling restraint 21, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QG' (nmrStar names) not linked"   rr_1bfw 1 
        22 2  22 1 "Not handling restraint 22, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.QD' (nmrStar names) not linked"   rr_1bfw 1 
        23 2  23 1 "Not handling restraint 23, item 1, resonance(s) ' .157.HA' (nmrStar names),' .157.HE' (nmrStar names) not linked"   rr_1bfw 1 
        24 2  24 1 "Not handling restraint 24, item 1, resonance(s) ' .157.HA' (nmrStar names),' .156.HN' (nmrStar names) not linked"   rr_1bfw 1 
        25 2  25 1 "Not handling restraint 25, item 1, resonance(s) ' .156.HN' (nmrStar names),' .156.HA' (nmrStar names) not linked"   rr_1bfw 1 
        26 2  26 1 "Not handling restraint 26, item 1, resonance(s) ' .156.HN' (nmrStar names),' .156.QB' (nmrStar names) not linked"   rr_1bfw 1 
        27 2  27 1 "Not handling restraint 27, item 1, resonance(s) ' .156.HA' (nmrStar names),' .156.QB' (nmrStar names) not linked"   rr_1bfw 1 
        28 2  28 1 "Not handling restraint 28, item 1, resonance(s) ' .156.HA' (nmrStar names),' .155.HN' (nmrStar names) not linked"   rr_1bfw 1 
        29 2  29 1 "Not handling restraint 29, item 1, resonance(s) ' .156.QB' (nmrStar names),' .155.HN' (nmrStar names) not linked"   rr_1bfw 1 
        30 2  30 1 "Not handling restraint 30, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.HA' (nmrStar names) not linked"   rr_1bfw 1 
        31 2  31 1 "Not handling restraint 31, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.HB' (nmrStar names) not linked"   rr_1bfw 1 
        32 2  32 1 "Not handling restraint 32, item 1, resonance(s) ' .155.HN' (nmrStar names),' .155.QQG' (nmrStar names) not linked"  rr_1bfw 1 
        33 2  33 1 "Not handling restraint 33, item 1, resonance(s) ' .155.HN' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        34 2  34 1 "Not handling restraint 34, item 1, resonance(s) ' .155.HA' (nmrStar names),' .155.HB' (nmrStar names) not linked"   rr_1bfw 1 
        35 2  35 1 "Not handling restraint 35, item 1, resonance(s) ' .155.HA' (nmrStar names),' .155.QQG' (nmrStar names) not linked"  rr_1bfw 1 
        36 2  36 1 "Not handling restraint 36, item 1, resonance(s) ' .155.HA' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        37 2  37 1 "Not handling restraint 37, item 1, resonance(s) ' .155.HB' (nmrStar names),' .154.HN' (nmrStar names) not linked"   rr_1bfw 1 
        38 2  38 1 "Not handling restraint 38, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.HA' (nmrStar names) not linked"   rr_1bfw 1 
        39 2  39 1 "Not handling restraint 39, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QB' (nmrStar names) not linked"   rr_1bfw 1 
        40 2  40 1 "Not handling restraint 40, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QG' (nmrStar names) not linked"   rr_1bfw 1 
        41 2  41 1 "Not handling restraint 41, item 1, resonance(s) ' .154.HN' (nmrStar names),' .154.QD' (nmrStar names) not linked"   rr_1bfw 1 
        42 2  42 1 "Not handling restraint 42, item 1, resonance(s) ' .154.HN' (nmrStar names),' .151.QQD' (nmrStar names) not linked"  rr_1bfw 1 
        43 2  43 1 "Not handling restraint 43, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QB' (nmrStar names) not linked"   rr_1bfw 1 
        44 2  44 1 "Not handling restraint 44, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QG' (nmrStar names) not linked"   rr_1bfw 1 
        45 2  45 1 "Not handling restraint 45, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.QD' (nmrStar names) not linked"   rr_1bfw 1 
        46 2  46 1 "Not handling restraint 46, item 1, resonance(s) ' .154.HA' (nmrStar names),' .154.HE' (nmrStar names) not linked"   rr_1bfw 1 
        47 2  47 1 "Not handling restraint 47, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QB' (nmrStar names) not linked"   rr_1bfw 1 
        48 2  48 1 "Not handling restraint 48, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QG' (nmrStar names) not linked"   rr_1bfw 1 
        49 2  49 1 "Not handling restraint 49, item 1, resonance(s) ' .154.HA' (nmrStar names),' .153.QD' (nmrStar names) not linked"   rr_1bfw 1 
        50 2  50 1 "Not handling restraint 50, item 1, resonance(s) ' .153.QB' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        51 2  51 1 "Not handling restraint 51, item 1, resonance(s) ' .153.QG' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        52 2  52 1 "Not handling restraint 52, item 1, resonance(s) ' .153.QD' (nmrStar names),' .153.HA' (nmrStar names) not linked"   rr_1bfw 1 
        53 2  53 1 "Not handling restraint 53, item 1, resonance(s) ' .153.HA' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        54 2  54 1 "Not handling restraint 54, item 1, resonance(s) ' .153.QB' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        55 2  55 1 "Not handling restraint 55, item 1, resonance(s) ' .153.QG' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        56 2  56 1 "Not handling restraint 56, item 1, resonance(s) ' .153.QD' (nmrStar names),' .152.HN' (nmrStar names) not linked"   rr_1bfw 1 
        57 2  57 1 "Not handling restraint 57, item 1, resonance(s) ' .152.HN' (nmrStar names),' .152.HA' (nmrStar names) not linked"   rr_1bfw 1 
        58 2  58 1 "Not handling restraint 58, item 1, resonance(s) ' .152.HN' (nmrStar names),' .152.QB' (nmrStar names) not linked"   rr_1bfw 1 
        59 2  59 1 "Not handling restraint 59, item 1, resonance(s) ' .152.HA' (nmrStar names),' .152.QB' (nmrStar names) not linked"   rr_1bfw 1 
        60 2  60 1 "Not handling restraint 60, item 1, resonance(s) ' .152.HA' (nmrStar names),' .151.HN' (nmrStar names) not linked"   rr_1bfw 1 
        61 2  61 1 "Not handling restraint 61, item 1, resonance(s) ' .152.QB' (nmrStar names),' .151.HN' (nmrStar names) not linked"   rr_1bfw 1 
        62 2  62 1 "Not handling restraint 62, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.HA' (nmrStar names) not linked"   rr_1bfw 1 
        63 2  63 1 "Not handling restraint 63, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.QB' (nmrStar names) not linked"   rr_1bfw 1 
        64 2  64 1 "Not handling restraint 64, item 1, resonance(s) ' .151.HN' (nmrStar names),' .151.HG' (nmrStar names) not linked"   rr_1bfw 1 
        65 2  65 1 "Not handling restraint 65, item 1, resonance(s) ' .151.QQD' (nmrStar names),' .151.HN' (nmrStar names) not linked"  rr_1bfw 1 
        66 2  66 1 "Not handling restraint 66, item 1, resonance(s) ' .151.HA' (nmrStar names),' .151.QB' (nmrStar names) not linked"   rr_1bfw 1 
        67 2  67 1 "Not handling restraint 67, item 1, resonance(s) ' .151.HA' (nmrStar names),' .151.HG' (nmrStar names) not linked"   rr_1bfw 1 
        68 2  68 1 "Not handling restraint 68, item 1, resonance(s) ' .151.QQD' (nmrStar names),' .151.HA' (nmrStar names) not linked"  rr_1bfw 1 
        69 2  69 1 "Not handling restraint 69, item 1, resonance(s) ' .150.HN' (nmrStar names),' .150.HA' (nmrStar names) not linked"   rr_1bfw 1 
        70 2  70 1 "Not handling restraint 70, item 1, resonance(s) ' .150.HN' (nmrStar names),' .150.QB' (nmrStar names) not linked"   rr_1bfw 1 
        71 2  71 1 "Not handling restraint 71, item 1, resonance(s) ' .150.HA' (nmrStar names),' .150.QB' (nmrStar names) not linked"   rr_1bfw 1 
        72 2  72 1 "Not handling restraint 72, item 1, resonance(s) ' .150.HA' (nmrStar names),' .149.HN' (nmrStar names) not linked"   rr_1bfw 1 
        73 2  73 1 "Not handling restraint 73, item 1, resonance(s) ' .150.QB' (nmrStar names),' .149.HN' (nmrStar names) not linked"   rr_1bfw 1 
        74 2  74 1 "Not handling restraint 74, item 1, resonance(s) ' .149.HN' (nmrStar names),' .149.QA' (nmrStar names) not linked"   rr_1bfw 1 
        75 2  75 1 "Not handling restraint 75, item 1, resonance(s) ' .149.HN' (nmrStar names),' .148.HN' (nmrStar names) not linked"   rr_1bfw 1 
        76 2  76 1 "Not handling restraint 76, item 1, resonance(s) ' .149.QA' (nmrStar names),' .148.HN' (nmrStar names) not linked"   rr_1bfw 1 
        77 2  77 1 "Not handling restraint 77, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.HA' (nmrStar names) not linked"   rr_1bfw 1 
        78 2  78 1 "Not handling restraint 78, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.QB' (nmrStar names) not linked"   rr_1bfw 1 
        79 2  79 1 "Not handling restraint 79, item 1, resonance(s) ' .148.HN' (nmrStar names),' .148.QD' (nmrStar names) not linked"   rr_1bfw 1 
        80 2  80 1 "Not handling restraint 80, item 1, resonance(s) ' .148.HA' (nmrStar names),' .148.QB' (nmrStar names) not linked"   rr_1bfw 1 
        81 2  81 1 "Not handling restraint 81, item 1, resonance(s) ' .148.HA' (nmrStar names),' .148.QD' (nmrStar names) not linked"   rr_1bfw 1 
        82 2  82 1 "Not handling restraint 82, item 1, resonance(s) ' .148.HA' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        83 2  83 1 "Not handling restraint 83, item 1, resonance(s) ' .148.QB' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        84 2  84 1 "Not handling restraint 84, item 1, resonance(s) ' .148.QD' (nmrStar names),' .147.HN' (nmrStar names) not linked"   rr_1bfw 1 
        85 2  85 1 "Not handling restraint 85, item 1, resonance(s) ' .147.HN' (nmrStar names),' .147.HA' (nmrStar names) not linked"   rr_1bfw 1 
        86 2  86 1 "Not handling restraint 86, item 1, resonance(s) ' .147.HN' (nmrStar names),' .147.QB' (nmrStar names) not linked"   rr_1bfw 1 
        87 2  87 1 "Not handling restraint 87, item 1, resonance(s) ' .147.HN' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        88 2  88 1 "Not handling restraint 88, item 1, resonance(s) ' .147.HA' (nmrStar names),' .147.QB' (nmrStar names) not linked"   rr_1bfw 1 
        89 2  89 1 "Not handling restraint 89, item 1, resonance(s) ' .147.HA' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        90 2  90 1 "Not handling restraint 90, item 1, resonance(s) ' .147.QB' (nmrStar names),' .146.HN' (nmrStar names) not linked"   rr_1bfw 1 
        91 2  91 1 "Not handling restraint 91, item 1, resonance(s) ' .146.HN' (nmrStar names),' .146.QA' (nmrStar names) not linked"   rr_1bfw 1 
        92 2  92 1 "Not handling restraint 92, item 1, resonance(s) ' .146.HN' (nmrStar names),' .145.HN' (nmrStar names) not linked"   rr_1bfw 1 
        93 2  93 1 "Not handling restraint 93, item 1, resonance(s) ' .146.QA' (nmrStar names),' .145.HN' (nmrStar names) not linked"   rr_1bfw 1 
        94 2  94 1 "Not handling restraint 94, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.HA' (nmrStar names) not linked"   rr_1bfw 1 
        95 2  95 1 "Not handling restraint 95, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QB' (nmrStar names) not linked"   rr_1bfw 1 
        96 2  96 1 "Not handling restraint 96, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QG' (nmrStar names) not linked"   rr_1bfw 1 
        97 2  97 1 "Not handling restraint 97, item 1, resonance(s) ' .145.HN' (nmrStar names),' .145.QD' (nmrStar names) not linked"   rr_1bfw 1 
        98 2  98 1 "Not handling restraint 98, item 1, resonance(s) ' .145.HN' (nmrStar names),' .144.HN' (nmrStar names) not linked"   rr_1bfw 1 
        99 2  99 1 "Not handling restraint 99, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QB' (nmrStar names) not linked"   rr_1bfw 1 
       100 2 100 1 "Not handling restraint 100, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QG' (nmrStar names) not linked"  rr_1bfw 1 
       101 2 101 1 "Not handling restraint 101, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.QD' (nmrStar names) not linked"  rr_1bfw 1 
       102 2 102 1 "Not handling restraint 102, item 1, resonance(s) ' .145.HA' (nmrStar names),' .145.HE' (nmrStar names) not linked"  rr_1bfw 1 
       103 2 103 1 "Not handling restraint 103, item 1, resonance(s) ' .145.HA' (nmrStar names),' .144.HN' (nmrStar names) not linked"  rr_1bfw 1 
       104 2 104 1 "Not handling restraint 104, item 1, resonance(s) ' .145.QB' (nmrStar names),' .144.HN' (nmrStar names) not linked"  rr_1bfw 1 
       105 2 105 1 "Not handling restraint 105, item 1, resonance(s) ' .144.HN' (nmrStar names),' .144.HA' (nmrStar names) not linked"  rr_1bfw 1 
       106 2 106 1 "Not handling restraint 106, item 1, resonance(s) ' .144.HN' (nmrStar names),' .144.HB' (nmrStar names) not linked"  rr_1bfw 1 
       107 2 107 1 "Not handling restraint 107, item 1, resonance(s) ' .144.HN' (nmrStar names),' .143.QA' (nmrStar names) not linked"  rr_1bfw 1 
       108 2 108 1 "Not handling restraint 108, item 1, resonance(s) ' .144.HA' (nmrStar names),' .144.HB' (nmrStar names) not linked"  rr_1bfw 1 
       109 2 109 1 "Not handling restraint 109, item 1, resonance(s) ' .144.HA' (nmrStar names),' .144.QQG' (nmrStar names) not linked" rr_1bfw 1 
       110 2 110 1 "Not handling restraint 110, item 1, resonance(s) ' .144.HA' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       111 2 111 1 "Not handling restraint 111, item 1, resonance(s) ' .144.HB' (nmrStar names),' .144.QQG' (nmrStar names) not linked" rr_1bfw 1 
       112 2 112 1 "Not handling restraint 112, item 1, resonance(s) ' .144.HB' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       113 2 113 1 "Not handling restraint 113, item 1, resonance(s) ' .143.HN' (nmrStar names),' .144.QG2' (nmrStar names) not linked" rr_1bfw 1 
       114 2 114 1 "Not handling restraint 114, item 1, resonance(s) ' .144.HN' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       115 2 115 1 "Not handling restraint 115, item 1, resonance(s) ' .143.QA' (nmrStar names),' .143.HN' (nmrStar names) not linked"  rr_1bfw 1 
       116 2 116 1 "Not handling restraint 116, item 1, resonance(s) ' .143.QA' (nmrStar names),' .142.HN' (nmrStar names) not linked"  rr_1bfw 1 
       117 2 117 1 "Not handling restraint 117, item 1, resonance(s) ' .142.HN' (nmrStar names),' .142.HA' (nmrStar names) not linked"  rr_1bfw 1 
       118 2 118 1 "Not handling restraint 118, item 1, resonance(s) ' .142.HN' (nmrStar names),' .142.QB' (nmrStar names) not linked"  rr_1bfw 1 
       119 2 119 1 "Not handling restraint 119, item 1, resonance(s) ' .142.HA' (nmrStar names),' .142.QB' (nmrStar names) not linked"  rr_1bfw 1 
       120 2 120 1 "Not handling restraint 120, item 1, resonance(s) ' .141.HN' (nmrStar names),' .141.QA' (nmrStar names) not linked"  rr_1bfw 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_1bfw
    _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 CAPSID 22-MAY-98 1BFW *TITLE RETRO-INVERSO ANALOGUE OF THE G-H LOOP OF VP1 IN FOOT- *TITLE 2 AND-MOUTH-DISEASE (FMD) VIRUS, NMR, 10 STRUCTURES *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: VP1 PROTEIN; *COMPND 3 CHAIN: NULL; *COMPND 4 FRAGMENT: THE MAJOR IMMUNOGEN REGION, RESIDUES 141-159; *COMPND 5 ENGINEERED: YES; *COMPND 6 OTHER_DETAILS: RETRO-INVERSO PEPTIDE CORRESPONDING TO THE *COMPND 7 MAJOR IMMUNOGEN REGION OF THE FOOT-AND-MOUTH-DISEASE VIRUS *COMPND 8 CAPSID *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS CAPSID, PEPTIDOMIMETIC, RETRO-INVERSO, FMDV, ANTIGEN *EXPDTA NMR, 10 STRUCTURES *AUTHOR M.C.PETIT,N.BENKIRANE,G.GUICHARD,A.PHAN CHAN DU,M.T.CUNG, *AUTHOR 2 J.P.BRIAND,S.MULLER *REVDAT 1 13-JAN-99 1BFW 0"

save_



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