NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | item_count |
|
|
375033 |
1evd   |
cing | 3-converted-DOCR | STAR | entry | full | 3 |
data_DOCR_restraints_with_modified_coordinates_PDB_code_1evd
# This DOCR archive file contains, for PDB entry <1evd>:
#
# - 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_1evd
_Entry.Title "wwPDB remediated NMR restraints for PDB entry 1evd"
_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 1evd"
save_
save_assembly
_Assembly.Sf_category assembly
_Assembly.Sf_framecode assembly
_Assembly.Entry_ID rr_1evd
_Assembly.ID 1
_Assembly.Name 1evd
_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 790.9725
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 MOTUPORIN 1 $MOTUPORIN A . no . . . . . . rr_1evd 1
stop_
save_
save_MOTUPORIN
_Entity.Sf_category entity
_Entity.Sf_framecode MOTUPORIN
_Entity.Entry_ID rr_1evd
_Entity.ID 1
_Entity.Name MOTUPORIN
_Entity.Type non-polymer
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_chirality yes
_Entity.Nstd_linkage yes
_Entity.Nonpolymer_comp_ID ACB
_Entity.Nonpolymer_comp_label $chem_comp_ACB
_Entity.Number_of_monomers 5
_Entity.Paramagnetic no
_Entity.Thiol_state "not present"
_Entity.Parent_entity_ID 1
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 . ACB . rr_1evd 1
2 . VAL . rr_1evd 1
3 . ADD . rr_1evd 1
4 . . . rr_1evd 1
5 . . . rr_1evd 1
stop_
save_
save_chem_comp_ACB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ACB
_Chem_comp.Entry_ID rr_1evd
_Chem_comp.ID ACB
_Chem_comp.Name "3-METHYL-ASPARTIC ACID"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code ACB
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C5 H9 N O4"
_Chem_comp.Formula_weight 147.1304
save_
save_chem_comp_ADD
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ADD
_Chem_comp.Entry_ID rr_1evd
_Chem_comp.ID ADD
_Chem_comp.Name "2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-METHOXYNONANOIC ACID"
_Chem_comp.Type non-polymer
_Chem_comp.PDB_code ADD
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic yes
_Chem_comp.Formula "C20 H33 N O3"
_Chem_comp.Formula_weight 335.4856
save_
save_chem_comp_ILG
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_ILG
_Chem_comp.Entry_ID rr_1evd
_Chem_comp.ID 1
_Chem_comp.Name Ilg
_Chem_comp.Type "L-peptide linking"
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic no
_Chem_comp.Aromatic no
_Chem_comp.Formula "C5 H6 N O2"
_Chem_comp.Formula_weight 112.1079
save_
save_chem_comp_MDH
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_MDH
_Chem_comp.Entry_ID rr_1evd
_Chem_comp.ID 2
_Chem_comp.Name Mdh
_Chem_comp.Type "L-peptide COOH carboxy terminus"
_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
save_
save_conformer_statistics
_Conformer_stat_list.Sf_category conformer_statistics
_Conformer_stat_list.Sf_framecode conformer_statistics
_Conformer_stat_list.Entry_ID rr_1evd
_Conformer_stat_list.ID 1
_Conformer_stat_list.Conf_family_coord_set_ID 1
_Conformer_stat_list.Conf_family_coord_set_label $Original_constraints_and_structures
_Conformer_stat_list.Conformer_submitted_total_num 1
save_
save_ensemble_of_conformers
_Conformer_family_coord_set.Sf_category conformer_family_coord_set
_Conformer_family_coord_set.Sf_framecode ensemble_of_conformers
_Conformer_family_coord_set.Entry_ID rr_1evd
_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_1evd 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_1evd 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 ACB C C 2.709 4.844 -0.712 . . . 1.0 . . . . . . . . . . . . A . 1 ACB C . . . . . . . . . rr_1evd 1
. 1 . 2 . 1 1 1 ACB C1 C 2.446 1.907 -2.265 . . . 1.0 . . . . . . . . . . . . A . 1 ACB C1 . . . . . . . . . rr_1evd 1
. 1 . 3 . 1 1 1 ACB C2 C 3.666 2.852 -2.160 . . . 1.0 . . . . . . . . . . . . A . 1 ACB C2 . . . . . . . . . rr_1evd 1
. 1 . 4 . 1 1 1 ACB C3 C 3.309 4.300 -1.999 . . . 1.0 . . . . . . . . . . . . A . 1 ACB C3 . . . . . . . . . rr_1evd 1
. 1 . 5 . 1 1 1 ACB C4 C 4.466 5.181 -2.274 . . . 1.0 . . . . . . . . . . . . A . 1 ACB C4 . . . . . . . . . rr_1evd 1
. 1 . 6 . 1 1 1 ACB H2 H 4.178 2.737 -3.108 . . . 1.0 . . . . . . . . . . . . A . 1 ACB H2 . . . . . . . . . rr_1evd 1
. 1 . 7 . 1 1 1 ACB H3 H 2.571 4.520 -2.743 . . . 1.0 . . . . . . . . . . . . A . 1 ACB H3 . . . . . . . . . rr_1evd 1
. 1 . 8 . 1 1 1 ACB H41 H 4.853 5.028 -3.270 . . . 1.0 . . . . . . . . . . . . A . 1 ACB H41 . . . . . . . . . rr_1evd 1
. 1 . 9 . 1 1 1 ACB H42 H 4.192 6.216 -2.186 . . . 1.0 . . . . . . . . . . . . A . 1 ACB H42 . . . . . . . . . rr_1evd 1
. 1 . 10 . 1 1 1 ACB H43 H 5.274 5.007 -1.597 . . . 1.0 . . . . . . . . . . . . A . 1 ACB H43 . . . . . . . . . rr_1evd 1
. 1 . 11 . 1 1 1 ACB HN21 H 4.212 2.446 -0.037 . . . 1.0 . . . . . . . . . . . . A . 1 ACB HN21 . . . . . . . . . rr_1evd 1
. 1 . 12 . 1 1 1 ACB N2 N 4.493 2.334 -1.074 . . . 1.0 . . . . . . . . . . . . A . 1 ACB N2 . . . . . . . . . rr_1evd 1
. 1 . 13 . 1 1 1 ACB O O 3.383 4.704 0.319 . . . 1.0 . . . . . . . . . . . . A . 1 ACB O . . . . . . . . . rr_1evd 1
. 1 . 14 . 1 1 1 ACB O1 O 2.511 0.914 -3.003 . . . 1.0 . . . . . . . . . . . . A . 1 ACB O1 . . . . . . . . . rr_1evd 1
. 1 . 15 . 1 1 1 ACB O2 O 1.420 2.124 -1.611 . . . 1.0 . . . . . . . . . . . . A . 1 ACB O2 . . . . . . . . . rr_1evd 1
. 1 . 16 . 1 1 2 VAL C C -0.168 4.765 1.046 . . . 1.0 . . . . . . . . . . . . A . 2 VAL C . . . . . . . . . rr_1evd 1
. 1 . 17 . 1 1 2 VAL CA C 0.831 5.820 0.601 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CA . . . . . . . . . rr_1evd 1
. 1 . 18 . 1 1 2 VAL CB C 0.462 7.363 0.614 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CB . . . . . . . . . rr_1evd 1
. 1 . 19 . 1 1 2 VAL CG1 C 0.534 8.119 -0.686 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CG1 . . . . . . . . . rr_1evd 1
. 1 . 20 . 1 1 2 VAL CG2 C -0.874 7.823 1.149 . . . 1.0 . . . . . . . . . . . . A . 2 VAL CG2 . . . . . . . . . rr_1evd 1
. 1 . 21 . 1 1 2 VAL H H 1.059 5.482 -1.599 . . . 1.0 . . . . . . . . . . . . A . 2 VAL H . . . . . . . . . rr_1evd 1
. 1 . 22 . 1 1 2 VAL HA H 1.548 5.833 1.415 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HA . . . . . . . . . rr_1evd 1
. 1 . 23 . 1 1 2 VAL HB H 1.187 7.863 1.260 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HB . . . . . . . . . rr_1evd 1
. 1 . 24 . 1 1 2 VAL HG11 H 1.546 8.018 -1.066 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG11 . . . . . . . . . rr_1evd 1
. 1 . 25 . 1 1 2 VAL HG12 H -0.168 7.661 -1.388 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG12 . . . . . . . . . rr_1evd 1
. 1 . 26 . 1 1 2 VAL HG13 H 0.296 9.193 -0.577 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG13 . . . . . . . . . rr_1evd 1
. 1 . 27 . 1 1 2 VAL HG21 H -0.984 7.458 2.165 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG21 . . . . . . . . . rr_1evd 1
. 1 . 28 . 1 1 2 VAL HG22 H -0.998 8.921 1.154 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG22 . . . . . . . . . rr_1evd 1
. 1 . 29 . 1 1 2 VAL HG23 H -1.665 7.396 0.524 . . . 1.0 . . . . . . . . . . . . A . 2 VAL HG23 . . . . . . . . . rr_1evd 1
. 1 . 30 . 1 1 2 VAL N N 1.508 5.383 -0.621 . . . 1.0 . . . . . . . . . . . . A . 2 VAL N . . . . . . . . . rr_1evd 1
. 1 . 31 . 1 1 2 VAL O O -1.267 5.122 1.495 . . . 1.0 . . . . . . . . . . . . A . 2 VAL O . . . . . . . . . rr_1evd 1
. 1 . 32 . 1 1 3 ADD C' C -5.116 -2.581 -2.743 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C' . . . . . . . . . rr_1evd 1
. 1 . 33 . 1 1 3 ADD C1 C 0.830 2.579 3.261 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C1 . . . . . . . . . rr_1evd 1
. 1 . 34 . 1 1 3 ADD C1' C -6.159 -3.648 -3.029 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C1' . . . . . . . . . rr_1evd 1
. 1 . 35 . 1 1 3 ADD C2 C 0.018 1.612 2.437 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C2 . . . . . . . . . rr_1evd 1
. 1 . 36 . 1 1 3 ADD C2' C -6.323 -4.053 -4.364 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C2' . . . . . . . . . rr_1evd 1
. 1 . 37 . 1 1 3 ADD C3 C -0.669 2.408 1.336 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C3 . . . . . . . . . rr_1evd 1
. 1 . 38 . 1 1 3 ADD C3' C -7.409 -4.834 -4.738 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C3' . . . . . . . . . rr_1evd 1
. 1 . 39 . 1 1 3 ADD C4 C -1.153 1.597 0.239 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C4 . . . . . . . . . rr_1evd 1
. 1 . 40 . 1 1 3 ADD C4' C -8.327 -5.247 -3.779 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C4' . . . . . . . . . rr_1evd 1
. 1 . 41 . 1 1 3 ADD C5 C -2.429 1.676 -0.130 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C5 . . . . . . . . . rr_1evd 1
. 1 . 42 . 1 1 3 ADD C5' C -8.144 -4.905 -2.440 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C5' . . . . . . . . . rr_1evd 1
. 1 . 43 . 1 1 3 ADD C6 C -2.835 1.056 -1.225 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C6 . . . . . . . . . rr_1evd 1
. 1 . 44 . 1 1 3 ADD C6' C -7.053 -4.123 -2.061 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C6' . . . . . . . . . rr_1evd 1
. 1 . 45 . 1 1 3 ADD C7 C -4.103 0.686 -1.290 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C7 . . . . . . . . . rr_1evd 1
. 1 . 46 . 1 1 3 ADD C8 C -4.576 -0.178 -2.405 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C8 . . . . . . . . . rr_1evd 1
. 1 . 47 . 1 1 3 ADD C9 C -5.407 -1.333 -1.916 . . . 1.0 . . . . . . . . . . . . A . 3 ADD C9 . . . . . . . . . rr_1evd 1
. 1 . 48 . 1 1 3 ADD CM2 C -0.875 0.772 3.283 . . . 1.0 . . . . . . . . . . . . A . 3 ADD CM2 . . . . . . . . . rr_1evd 1
. 1 . 49 . 1 1 3 ADD CM6 C -1.920 0.679 -2.352 . . . 1.0 . . . . . . . . . . . . A . 3 ADD CM6 . . . . . . . . . rr_1evd 1
. 1 . 50 . 1 1 3 ADD CM8 C -5.053 0.691 -3.523 . . . 1.0 . . . . . . . . . . . . A . 3 ADD CM8 . . . . . . . . . rr_1evd 1
. 1 . 51 . 1 1 3 ADD CM9 C -7.398 -0.933 -3.062 . . . 1.0 . . . . . . . . . . . . A . 3 ADD CM9 . . . . . . . . . rr_1evd 1
. 1 . 52 . 1 1 3 ADD H'1 H -4.827 -2.168 -3.708 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H'1 . . . . . . . . . rr_1evd 1
. 1 . 53 . 1 1 3 ADD H'2 H -4.211 -2.970 -2.344 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H'2 . . . . . . . . . rr_1evd 1
. 1 . 54 . 1 1 3 ADD H2 H 0.663 0.893 1.940 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H2 . . . . . . . . . rr_1evd 1
. 1 . 55 . 1 1 3 ADD H2' H -5.648 -3.706 -5.135 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H2' . . . . . . . . . rr_1evd 1
. 1 . 56 . 1 1 3 ADD H3 H -1.517 2.888 1.818 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H3 . . . . . . . . . rr_1evd 1
. 1 . 57 . 1 1 3 ADD H3' H -7.553 -5.085 -5.779 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H3' . . . . . . . . . rr_1evd 1
. 1 . 58 . 1 1 3 ADD H4' H -9.195 -5.814 -4.083 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H4' . . . . . . . . . rr_1evd 1
. 1 . 59 . 1 1 3 ADD H41 H -0.425 0.946 -0.249 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H41 . . . . . . . . . rr_1evd 1
. 1 . 60 . 1 1 3 ADD H5' H -8.871 -5.213 -1.704 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H5' . . . . . . . . . rr_1evd 1
. 1 . 61 . 1 1 3 ADD H51 H -3.139 2.230 0.495 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H51 . . . . . . . . . rr_1evd 1
. 1 . 62 . 1 1 3 ADD H6' H -6.955 -3.819 -1.029 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H6' . . . . . . . . . rr_1evd 1
. 1 . 63 . 1 1 3 ADD H71 H -4.807 0.964 -0.524 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H71 . . . . . . . . . rr_1evd 1
. 1 . 64 . 1 1 3 ADD H8 H -3.747 -0.687 -2.889 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H8 . . . . . . . . . rr_1evd 1
. 1 . 65 . 1 1 3 ADD H9 H -5.093 -1.571 -0.918 . . . 1.0 . . . . . . . . . . . . A . 3 ADD H9 . . . . . . . . . rr_1evd 1
. 1 . 66 . 1 1 3 ADD HM21 H -0.307 0.152 3.957 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM21 . . . . . . . . . rr_1evd 1
. 1 . 67 . 1 1 3 ADD HM22 H -1.473 0.122 2.668 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM22 . . . . . . . . . rr_1evd 1
. 1 . 68 . 1 1 3 ADD HM23 H -1.548 1.362 3.891 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM23 . . . . . . . . . rr_1evd 1
. 1 . 69 . 1 1 3 ADD HM61 H -1.707 -0.386 -2.240 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM61 . . . . . . . . . rr_1evd 1
. 1 . 70 . 1 1 3 ADD HM62 H -2.399 0.807 -3.326 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM62 . . . . . . . . . rr_1evd 1
. 1 . 71 . 1 1 3 ADD HM63 H -1.038 1.297 -2.345 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM63 . . . . . . . . . rr_1evd 1
. 1 . 72 . 1 1 3 ADD HM81 H -5.339 0.073 -4.387 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM81 . . . . . . . . . rr_1evd 1
. 1 . 73 . 1 1 3 ADD HM82 H -4.279 1.378 -3.831 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM82 . . . . . . . . . rr_1evd 1
. 1 . 74 . 1 1 3 ADD HM83 H -5.888 1.275 -3.149 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM83 . . . . . . . . . rr_1evd 1
. 1 . 75 . 1 1 3 ADD HM91 H -7.646 0.078 -3.283 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM91 . . . . . . . . . rr_1evd 1
. 1 . 76 . 1 1 3 ADD HM92 H -8.180 -1.648 -3.035 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM92 . . . . . . . . . rr_1evd 1
. 1 . 77 . 1 1 3 ADD HM93 H -6.783 -1.261 -3.906 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HM93 . . . . . . . . . rr_1evd 1
. 1 . 78 . 1 1 3 ADD HN31 H 1.183 3.351 0.549 . . . 1.0 . . . . . . . . . . . . A . 3 ADD HN31 . . . . . . . . . rr_1evd 1
. 1 . 79 . 1 1 3 ADD N3 N 0.187 3.520 0.932 . . . 1.0 . . . . . . . . . . . . A . 3 ADD N3 . . . . . . . . . rr_1evd 1
. 1 . 80 . 1 1 3 ADD O1 O 0.489 3.730 3.569 . . . 1.0 . . . . . . . . . . . . A . 3 ADD O1 . . . . . . . . . rr_1evd 1
. 1 . 81 . 1 1 3 ADD O9 O -6.743 -0.971 -1.826 . . . 1.0 . . . . . . . . . . . . A . 3 ADD O9 . . . . . . . . . rr_1evd 1
. 1 . 82 . 1 1 4 . C C 2.978 1.832 5.914 . . . 1.0 . . . . . . . . . . . . A . 4 ILG C . . . . . . . . . rr_1evd 1
. 1 . 83 . 1 1 4 . CA C 2.861 2.665 4.609 . . . 1.0 . . . . . . . . . . . . A . 4 ILG CA . . . . . . . . . rr_1evd 1
. 1 . 84 . 1 1 4 . CB C 4.163 2.893 3.900 . . . 1.0 . . . . . . . . . . . . A . 4 ILG CB . . . . . . . . . rr_1evd 1
. 1 . 85 . 1 1 4 . CD C 5.387 1.427 1.819 . . . 1.0 . . . . . . . . . . . . A . 4 ILG CD . . . . . . . . . rr_1evd 1
. 1 . 86 . 1 1 4 . CG C 4.920 1.738 3.242 . . . 1.0 . . . . . . . . . . . . A . 4 ILG CG . . . . . . . . . rr_1evd 1
. 1 . 87 . 1 1 4 . H H 2.037 0.986 3.403 . . . 1.0 . . . . . . . . . . . . A . 4 ILG H . . . . . . . . . rr_1evd 1
. 1 . 88 . 1 1 4 . HA H 2.509 3.633 4.934 . . . 1.0 . . . . . . . . . . . . A . 4 ILG HA . . . . . . . . . rr_1evd 1
. 1 . 89 . 1 1 4 . HB2 H 3.991 3.811 3.314 . . . 1.0 . . . . . . . . . . . . A . 4 ILG HB2 . . . . . . . . . rr_1evd 1
. 1 . 90 . 1 1 4 . HB3 H 4.800 3.383 4.675 . . . 1.0 . . . . . . . . . . . . A . 4 ILG HB3 . . . . . . . . . rr_1evd 1
. 1 . 91 . 1 1 4 . HG2 H 5.896 1.596 3.724 . . . 1.0 . . . . . . . . . . . . A . 4 ILG HG2 . . . . . . . . . rr_1evd 1
. 1 . 92 . 1 1 4 . HG3 H 4.649 0.702 3.511 . . . 1.0 . . . . . . . . . . . . A . 4 ILG HG3 . . . . . . . . . rr_1evd 1
. 1 . 93 . 1 1 4 . N N 1.905 2.010 3.721 . . . 1.0 . . . . . . . . . . . . A . 4 ILG N . . . . . . . . . rr_1evd 1
. 1 . 94 . 1 1 4 . O O 4.055 1.309 6.252 . . . 1.0 . . . . . . . . . . . . A . 4 ILG O . . . . . . . . . rr_1evd 1
. 1 . 95 . 1 1 4 . OE1 O 4.268 1.471 1.286 . . . 1.0 . . . . . . . . . . . . A . 4 ILG OE1 . . . . . . . . . rr_1evd 1
. 1 . 96 . 1 1 5 . C C 5.615 1.660 -1.243 . . . 1.0 . . . . . . . . . . . . A . 5 MDH C . . . . . . . . . rr_1evd 1
. 1 . 97 . 1 1 5 . CA C 6.631 0.777 -0.516 . . . 1.0 . . . . . . . . . . . . A . 5 MDH CA . . . . . . . . . rr_1evd 1
. 1 . 98 . 1 1 5 . CB C 7.635 -0.135 -0.796 . . . 1.0 . . . . . . . . . . . . A . 5 MDH CB . . . . . . . . . rr_1evd 1
. 1 . 99 . 1 1 5 . CG C 8.551 -0.894 0.158 . . . 1.0 . . . . . . . . . . . . A . 5 MDH CG . . . . . . . . . rr_1evd 1
. 1 . 100 . 1 1 5 . CM C 7.489 1.578 1.487 . . . 1.0 . . . . . . . . . . . . A . 5 MDH CM . . . . . . . . . rr_1evd 1
. 1 . 101 . 1 1 5 . HB H 7.889 -0.359 -1.828 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HB . . . . . . . . . rr_1evd 1
. 1 . 102 . 1 1 5 . HG1 H 9.111 -0.247 0.854 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HG1 . . . . . . . . . rr_1evd 1
. 1 . 103 . 1 1 5 . HG2 H 9.345 -1.418 -0.380 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HG2 . . . . . . . . . rr_1evd 1
. 1 . 104 . 1 1 5 . HG3 H 7.988 -1.593 0.793 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HG3 . . . . . . . . . rr_1evd 1
. 1 . 105 . 1 1 5 . HM1 H 7.445 2.578 1.947 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HM1 . . . . . . . . . rr_1evd 1
. 1 . 106 . 1 1 5 . HM2 H 7.772 0.868 2.288 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HM2 . . . . . . . . . rr_1evd 1
. 1 . 107 . 1 1 5 . HM3 H 8.357 1.696 0.831 . . . 1.0 . . . . . . . . . . . . A . 5 MDH HM3 . . . . . . . . . rr_1evd 1
. 1 . 108 . 1 1 5 . N N 6.206 1.058 0.852 . . . 1.0 . . . . . . . . . . . . A . 5 MDH N . . . . . . . . . rr_1evd 1
. 1 . 109 . 1 1 5 . O O 6.060 1.412 -2.374 . . . 1.0 . . . . . . . . . . . . A . 5 MDH O . . . . . . . . . rr_1evd 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_1evd
_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 1evd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1evd 1
1 1evd.mr . . DISCOVER 2 distance NOE simple 46 rr_1evd 1
1 1evd.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 rr_1evd 1
1 1evd.mr . . DISCOVER 4 "dihedral angle" "Not applicable" "Not applicable" 2 rr_1evd 1
1 1evd.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1evd 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_1evd
_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: '1evd'" . . . . distance "general distance" . 3 rr_1evd 1
2 "From CCPN project: '1evd'" . . . . "dihedral angle" "Not applicable" . 0 rr_1evd 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 1evd.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 rr_1evd 1
1 1evd.mr . . DISCOVER 2 distance NOE simple 46 rr_1evd 1
1 1evd.mr . . n/a 3 comment "Not applicable" "Not applicable" 0 rr_1evd 1
1 1evd.mr . . DISCOVER 4 "dihedral angle" "Not applicable" "Not applicable" 2 rr_1evd 1
1 1evd.mr . . "MR format" 5 "nomenclature mapping" "Not applicable" "Not applicable" 0 rr_1evd 1
stop_
save_
save_Discover_distance_constraints_2
_Gen_dist_constraint_list.Sf_category general_distance_constraints
_Gen_dist_constraint_list.Sf_framecode Discover_distance_constraints_2
_Gen_dist_constraint_list.Entry_ID rr_1evd
_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_1evd 1
stop_
loop_
_Gen_dist_constraint.ID
_Gen_dist_constraint.Member_ID
_Gen_dist_constraint.Member_logic_code
_Gen_dist_constraint.Assembly_atom_ID_1
_Gen_dist_constraint.Entity_assembly_ID_1
_Gen_dist_constraint.Entity_ID_1
_Gen_dist_constraint.Comp_index_ID_1
_Gen_dist_constraint.Seq_ID_1
_Gen_dist_constraint.Comp_ID_1
_Gen_dist_constraint.Atom_ID_1
_Gen_dist_constraint.Atom_type_1
_Gen_dist_constraint.Atom_isotope_number_1
_Gen_dist_constraint.Resonance_ID_1
_Gen_dist_constraint.Assembly_atom_ID_2
_Gen_dist_constraint.Entity_assembly_ID_2
_Gen_dist_constraint.Entity_ID_2
_Gen_dist_constraint.Comp_index_ID_2
_Gen_dist_constraint.Seq_ID_2
_Gen_dist_constraint.Comp_ID_2
_Gen_dist_constraint.Atom_ID_2
_Gen_dist_constraint.Atom_type_2
_Gen_dist_constraint.Atom_isotope_number_2
_Gen_dist_constraint.Resonance_ID_2
_Gen_dist_constraint.Intensity_val
_Gen_dist_constraint.Intensity_lower_val_err
_Gen_dist_constraint.Intensity_upper_val_err
_Gen_dist_constraint.Distance_val
_Gen_dist_constraint.Distance_lower_bound_val
_Gen_dist_constraint.Distance_upper_bound_val
_Gen_dist_constraint.Contribution_fractional_val
_Gen_dist_constraint.Spectral_peak_ID
_Gen_dist_constraint.Spectral_peak_list_ID
_Gen_dist_constraint.PDB_record_ID_1
_Gen_dist_constraint.PDB_model_num_1
_Gen_dist_constraint.PDB_strand_ID_1
_Gen_dist_constraint.PDB_ins_code_1
_Gen_dist_constraint.PDB_residue_no_1
_Gen_dist_constraint.PDB_residue_name_1
_Gen_dist_constraint.PDB_atom_name_1
_Gen_dist_constraint.PDB_record_ID_2
_Gen_dist_constraint.PDB_model_num_2
_Gen_dist_constraint.PDB_strand_ID_2
_Gen_dist_constraint.PDB_ins_code_2
_Gen_dist_constraint.PDB_residue_no_2
_Gen_dist_constraint.PDB_residue_name_2
_Gen_dist_constraint.PDB_atom_name_2
_Gen_dist_constraint.Auth_entity_assembly_ID_1
_Gen_dist_constraint.Auth_asym_ID_1
_Gen_dist_constraint.Auth_chain_ID_1
_Gen_dist_constraint.Auth_seq_ID_1
_Gen_dist_constraint.Auth_comp_ID_1
_Gen_dist_constraint.Auth_atom_ID_1
_Gen_dist_constraint.Auth_alt_ID_1
_Gen_dist_constraint.Auth_atom_name_1
_Gen_dist_constraint.Auth_entity_assembly_ID_2
_Gen_dist_constraint.Auth_asym_ID_2
_Gen_dist_constraint.Auth_chain_ID_2
_Gen_dist_constraint.Auth_seq_ID_2
_Gen_dist_constraint.Auth_comp_ID_2
_Gen_dist_constraint.Auth_atom_ID_2
_Gen_dist_constraint.Auth_alt_ID_2
_Gen_dist_constraint.Auth_atom_name_2
_Gen_dist_constraint.Entry_ID
_Gen_dist_constraint.Gen_dist_constraint_list_ID
1 1 . . 1 1 2 2 VAL HA H . . . 1 1 2 2 VAL HB H . . . . . 2.700 -1.0 2.700 . . . . . A . 2 VAL HA . . A . 2 VAL HB . 1 . 2 VAL HA . . . 1 . 2 VAL HB . . rr_1evd 1
2 1 OR . 1 1 2 2 VAL HA H . . . 1 1 2 2 VAL MG1 H . . . . . 4.853 -1.0 4.853 . . . . . A . 2 VAL HA . . A . 2 VAL MG1 . 1 . 2 VAL HA . . . 1 . 2 VAL HG* . . rr_1evd 1
2 2 OR . 1 1 2 2 VAL HA H . . . 1 1 2 2 VAL MG2 H . . . . . 4.853 -1.0 4.853 . . . . . A . 2 VAL HA . . A . 2 VAL MG2 . 1 . 2 VAL HA . . . 1 . 2 VAL HG* . . rr_1evd 1
3 1 OR . 1 1 2 2 VAL HB H . . . 1 1 2 2 VAL MG1 H . . . . . 4.218 -1.0 5.000 . . . . . A . 2 VAL HB . . A . 2 VAL MG1 . 1 . 2 VAL HB . . . 1 . 2 VAL HG* . . rr_1evd 1
3 2 OR . 1 1 2 2 VAL MG2 H . . . 1 1 2 2 VAL HB H . . . . . 4.218 -1.0 5.000 . . . . . A . 2 VAL HB . . A . 2 VAL MG2 . 1 . 2 VAL HB . . . 1 . 2 VAL HG* . . rr_1evd 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) '1.1.HN' (nmrStar names),'1.1.HA' (nmrStar names) not linked" rr_1evd 1
2 2 2 1 "Not handling restraint 2, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.5.HM*' (nmrStar names) not linked" rr_1evd 1
3 2 3 1 "Not handling restraint 3, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.4.HG*' (nmrStar names) not linked" rr_1evd 1
4 2 4 1 "Not handling restraint 4, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.1.HG*' (nmrStar names) not linked" rr_1evd 1
5 2 5 1 "Not handling restraint 5, item 1, resonance(s) '1.2.HN' (nmrStar names),'1.3.HN' (nmrStar names) not linked" rr_1evd 1
6 2 6 1 "Not handling restraint 6, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
7 2 7 1 "Not handling restraint 7, item 1, resonance(s) '1.2.HN' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
8 2 8 1 "Not handling restraint 8, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
9 2 8 1 "Not handling restraint 8, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
10 2 9 1 "Not handling restraint 9, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.4.HA' (nmrStar names) not linked" rr_1evd 1
11 2 10 1 "Not handling restraint 10, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.3.H1' (nmrStar names) not linked" rr_1evd 1
12 2 11 1 "Not handling restraint 11, item 1, resonance(s) '1.4.HG*' (nmrStar names),'1.4.HN' (nmrStar names) not linked" rr_1evd 1
13 2 12 1 "Not handling restraint 12, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.4.HB*' (nmrStar names) not linked" rr_1evd 1
14 2 13 1 "Not handling restraint 13, item 1, resonance(s) '1.4.HN' (nmrStar names) not linked" rr_1evd 1
15 2 14 1 "Not handling restraint 14, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.HB' (nmrStar names) not linked" rr_1evd 1
16 2 15 1 "Not handling restraint 15, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
17 2 16 1 "Not handling restraint 16, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.H1' (nmrStar names) not linked" rr_1evd 1
18 2 17 1 "Not handling restraint 17, item 1, resonance(s) '1.3.HN' (nmrStar names) not linked" rr_1evd 1
19 2 18 1 "Not handling restraint 18, item 1, resonance(s) '1.5.HB' (nmrStar names),'1.5.HG*' (nmrStar names) not linked" rr_1evd 1
20 2 19 1 "Not handling restraint 19, item 1, resonance(s) '1.3.HB' (nmrStar names),'1.3.HG' (nmrStar names) not linked" rr_1evd 1
21 2 20 1 "Not handling restraint 20, item 1, resonance(s) '1.3.HG' (nmrStar names),'1.3.HE' (nmrStar names) not linked" rr_1evd 1
22 2 21 1 "Not handling restraint 21, item 1, resonance(s) '1.3.HA' (nmrStar names),'1.3.HG' (nmrStar names) not linked" rr_1evd 1
23 2 22 1 "Not handling restraint 22, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
24 2 22 1 "Not handling restraint 22, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
25 2 23 1 "Not handling restraint 23, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
26 2 24 1 "Not handling restraint 24, item 1, resonance(s) '1.3.HB' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
27 2 25 1 "Not handling restraint 25, item 1, resonance(s) '1.3.H1' (nmrStar names),'1.3.HB' (nmrStar names) not linked" rr_1evd 1
28 2 26 1 "Not handling restraint 26, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
29 2 26 1 "Not handling restraint 26, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
30 2 27 1 "Not handling restraint 27, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
31 2 28 1 "Not handling restraint 28, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HH' (nmrStar names) not linked" rr_1evd 1
32 2 29 1 "Not handling restraint 29, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HI*' (nmrStar names) not linked" rr_1evd 1
33 2 30 1 "Not handling restraint 30, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HF' (nmrStar names) not linked" rr_1evd 1
34 2 31 1 "Not handling restraint 31, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
35 2 31 1 "Not handling restraint 31, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
36 2 32 1 "Not handling restraint 32, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
37 2 32 1 "Not handling restraint 32, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
38 2 33 1 "Not handling restraint 33, item 1, resonance(s) '1.3.H1' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
39 2 34 1 "Not handling restraint 34, item 1, resonance(s) '1.3.HA' (nmrStar names) not linked" rr_1evd 1
40 2 37 1 "Not handling restraint 37, item 1, resonance(s) '1.4.HA' (nmrStar names),'1.4.HB*' (nmrStar names) not linked" rr_1evd 1
41 2 38 1 "Not handling restraint 38, item 1, resonance(s) '1.1.HA' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
42 2 39 1 "Not handling restraint 39, item 1, resonance(s) '1.1.HA' (nmrStar names),'1.1.HG*' (nmrStar names) not linked" rr_1evd 1
43 2 40 1 "Not handling restraint 40, item 1, resonance(s) '1.3.HH' (nmrStar names),'1.3.HI*' (nmrStar names) not linked" rr_1evd 1
44 2 41 1 "Not handling restraint 41, item 1, resonance(s) '1.3.HH' (nmrStar names),'1.3.HF' (nmrStar names) not linked" rr_1evd 1
45 2 42 1 "Not handling restraint 42, item 1, resonance(s) '1.3.HH' (nmrStar names) not linked" rr_1evd 1
46 2 42 1 "Not handling restraint 42, item 1, resonance(s) '1.3.HH' (nmrStar names) not linked" rr_1evd 1
47 2 43 1 "Not handling restraint 43, item 1, resonance(s) '1.1.HG*' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
48 2 44 1 "Not handling restraint 44, item 1, resonance(s) '1.3.H1' (nmrStar names) not linked" rr_1evd 1
49 2 45 1 "Not handling restraint 45, item 1, resonance(s) '1.3.HF' (nmrStar names) not linked" rr_1evd 1
50 2 45 1 "Not handling restraint 45, item 1, resonance(s) '1.3.HF' (nmrStar names) not linked" rr_1evd 1
stop_
save_
save_Discover_distance_constraints_2_1
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Sf_framecode Discover_distance_constraints_2_1
_Distance_constraint_list.Entry_ID rr_1evd
_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_1evd 1
stop_
loop_
_Dist_constraint_tree.Constraint_ID
_Dist_constraint_tree.Node_ID
_Dist_constraint_tree.Down_node_ID
_Dist_constraint_tree.Right_node_ID
_Dist_constraint_tree.Logic_operation
_Dist_constraint_tree.Entry_ID
_Dist_constraint_tree.Distance_constraint_list_ID
1 1 . . . rr_1evd 1
2 1 2 . OR rr_1evd 1
2 2 . 3 . rr_1evd 1
2 3 . . . rr_1evd 1
3 1 2 . OR rr_1evd 1
3 2 . 3 . rr_1evd 1
3 3 . . . rr_1evd 1
stop_
loop_
_Dist_constraint.Tree_node_member_constraint_ID
_Dist_constraint.Tree_node_member_node_ID
_Dist_constraint.Contribution_fractional_val
_Dist_constraint.Constraint_tree_node_member_ID
_Dist_constraint.Assembly_atom_ID
_Dist_constraint.Entity_assembly_ID
_Dist_constraint.Entity_ID
_Dist_constraint.Comp_index_ID
_Dist_constraint.Seq_ID
_Dist_constraint.Comp_ID
_Dist_constraint.Atom_ID
_Dist_constraint.Atom_type
_Dist_constraint.Atom_isotope_number
_Dist_constraint.Resonance_ID
_Dist_constraint.Auth_asym_ID
_Dist_constraint.Auth_entity_assembly_ID
_Dist_constraint.Auth_seq_ID
_Dist_constraint.Auth_comp_ID
_Dist_constraint.Auth_atom_ID
_Dist_constraint.Entry_ID
_Dist_constraint.Distance_constraint_list_ID
1 1 . 1 . 1 1 2 2 VAL HA H . . 1 . 2 VAL HA rr_1evd 1
1 1 . 2 . 1 1 2 2 VAL HB H . . 1 . 2 VAL HB rr_1evd 1
2 2 . 1 . 1 1 2 2 VAL HA H . . 1 . 2 VAL HA rr_1evd 1
2 2 . 2 . 1 1 2 2 VAL MG1 H . . 1 . 2 VAL HG* rr_1evd 1
2 3 . 1 . 1 1 2 2 VAL HA H . . 1 . 2 VAL HA rr_1evd 1
2 3 . 2 . 1 1 2 2 VAL MG2 H . . 1 . 2 VAL HG* rr_1evd 1
3 2 . 1 . 1 1 2 2 VAL HB H . . 1 . 2 VAL HB rr_1evd 1
3 2 . 2 . 1 1 2 2 VAL MG1 H . . 1 . 2 VAL HG* rr_1evd 1
3 3 . 1 . 1 1 2 2 VAL HB H . . 1 . 2 VAL HB rr_1evd 1
3 3 . 2 . 1 1 2 2 VAL MG2 H . . 1 . 2 VAL HG* rr_1evd 1
stop_
loop_
_Dist_constraint_value.Constraint_ID
_Dist_constraint_value.Tree_node_ID
_Dist_constraint_value.Source_experiment_ID
_Dist_constraint_value.Spectral_peak_ID
_Dist_constraint_value.Spectral_peak_list_ID
_Dist_constraint_value.Intensity_val
_Dist_constraint_value.Intensity_lower_val_err
_Dist_constraint_value.Intensity_upper_val_err
_Dist_constraint_value.Distance_val
_Dist_constraint_value.Distance_lower_bound_val
_Dist_constraint_value.Distance_upper_bound_val
_Dist_constraint_value.Entry_ID
_Dist_constraint_value.Distance_constraint_list_ID
1 1 . . . . . . 2.700 -1.0 2.700 rr_1evd 1
2 2 . . . . . . 4.853 -1.0 4.853 rr_1evd 1
2 3 . . . . . . 4.853 -1.0 4.853 rr_1evd 1
3 2 . . . . . . 4.218 -1.0 5.000 rr_1evd 1
3 3 . . . . . . 4.218 -1.0 5.000 rr_1evd 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) '1.1.HN' (nmrStar names),'1.1.HA' (nmrStar names) not linked" rr_1evd 1
2 2 2 1 "Not handling restraint 2, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.5.HM*' (nmrStar names) not linked" rr_1evd 1
3 2 3 1 "Not handling restraint 3, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.4.HG*' (nmrStar names) not linked" rr_1evd 1
4 2 4 1 "Not handling restraint 4, item 1, resonance(s) '1.1.HN' (nmrStar names),'1.1.HG*' (nmrStar names) not linked" rr_1evd 1
5 2 5 1 "Not handling restraint 5, item 1, resonance(s) '1.2.HN' (nmrStar names),'1.3.HN' (nmrStar names) not linked" rr_1evd 1
6 2 6 1 "Not handling restraint 6, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
7 2 7 1 "Not handling restraint 7, item 1, resonance(s) '1.2.HN' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
8 2 8 1 "Not handling restraint 8, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
9 2 8 1 "Not handling restraint 8, item 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
10 2 9 1 "Not handling restraint 9, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.4.HA' (nmrStar names) not linked" rr_1evd 1
11 2 10 1 "Not handling restraint 10, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.3.H1' (nmrStar names) not linked" rr_1evd 1
12 2 11 1 "Not handling restraint 11, item 1, resonance(s) '1.4.HG*' (nmrStar names),'1.4.HN' (nmrStar names) not linked" rr_1evd 1
13 2 12 1 "Not handling restraint 12, item 1, resonance(s) '1.4.HN' (nmrStar names),'1.4.HB*' (nmrStar names) not linked" rr_1evd 1
14 2 13 1 "Not handling restraint 13, item 1, resonance(s) '1.4.HN' (nmrStar names) not linked" rr_1evd 1
15 2 14 1 "Not handling restraint 14, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.HB' (nmrStar names) not linked" rr_1evd 1
16 2 15 1 "Not handling restraint 15, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
17 2 16 1 "Not handling restraint 16, item 1, resonance(s) '1.3.HN' (nmrStar names),'1.3.H1' (nmrStar names) not linked" rr_1evd 1
18 2 17 1 "Not handling restraint 17, item 1, resonance(s) '1.3.HN' (nmrStar names) not linked" rr_1evd 1
19 2 18 1 "Not handling restraint 18, item 1, resonance(s) '1.5.HB' (nmrStar names),'1.5.HG*' (nmrStar names) not linked" rr_1evd 1
20 2 19 1 "Not handling restraint 19, item 1, resonance(s) '1.3.HB' (nmrStar names),'1.3.HG' (nmrStar names) not linked" rr_1evd 1
21 2 20 1 "Not handling restraint 20, item 1, resonance(s) '1.3.HG' (nmrStar names),'1.3.HE' (nmrStar names) not linked" rr_1evd 1
22 2 21 1 "Not handling restraint 21, item 1, resonance(s) '1.3.HA' (nmrStar names),'1.3.HG' (nmrStar names) not linked" rr_1evd 1
23 2 22 1 "Not handling restraint 22, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
24 2 22 1 "Not handling restraint 22, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
25 2 23 1 "Not handling restraint 23, item 1, resonance(s) '1.3.HG' (nmrStar names) not linked" rr_1evd 1
26 2 24 1 "Not handling restraint 24, item 1, resonance(s) '1.3.HB' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
27 2 25 1 "Not handling restraint 25, item 1, resonance(s) '1.3.H1' (nmrStar names),'1.3.HB' (nmrStar names) not linked" rr_1evd 1
28 2 26 1 "Not handling restraint 26, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
29 2 26 1 "Not handling restraint 26, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
30 2 27 1 "Not handling restraint 27, item 1, resonance(s) '1.3.HB' (nmrStar names) not linked" rr_1evd 1
31 2 28 1 "Not handling restraint 28, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HH' (nmrStar names) not linked" rr_1evd 1
32 2 29 1 "Not handling restraint 29, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HI*' (nmrStar names) not linked" rr_1evd 1
33 2 30 1 "Not handling restraint 30, item 1, resonance(s) '1.3.HE' (nmrStar names),'1.3.HF' (nmrStar names) not linked" rr_1evd 1
34 2 31 1 "Not handling restraint 31, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
35 2 31 1 "Not handling restraint 31, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
36 2 32 1 "Not handling restraint 32, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
37 2 32 1 "Not handling restraint 32, item 1, resonance(s) '1.3.HE' (nmrStar names) not linked" rr_1evd 1
38 2 33 1 "Not handling restraint 33, item 1, resonance(s) '1.3.H1' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 1
39 2 34 1 "Not handling restraint 34, item 1, resonance(s) '1.3.HA' (nmrStar names) not linked" rr_1evd 1
40 2 37 1 "Not handling restraint 37, item 1, resonance(s) '1.4.HA' (nmrStar names),'1.4.HB*' (nmrStar names) not linked" rr_1evd 1
41 2 38 1 "Not handling restraint 38, item 1, resonance(s) '1.1.HA' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
42 2 39 1 "Not handling restraint 39, item 1, resonance(s) '1.1.HA' (nmrStar names),'1.1.HG*' (nmrStar names) not linked" rr_1evd 1
43 2 40 1 "Not handling restraint 40, item 1, resonance(s) '1.3.HH' (nmrStar names),'1.3.HI*' (nmrStar names) not linked" rr_1evd 1
44 2 41 1 "Not handling restraint 41, item 1, resonance(s) '1.3.HH' (nmrStar names),'1.3.HF' (nmrStar names) not linked" rr_1evd 1
45 2 42 1 "Not handling restraint 42, item 1, resonance(s) '1.3.HH' (nmrStar names) not linked" rr_1evd 1
46 2 42 1 "Not handling restraint 42, item 1, resonance(s) '1.3.HH' (nmrStar names) not linked" rr_1evd 1
47 2 43 1 "Not handling restraint 43, item 1, resonance(s) '1.1.HG*' (nmrStar names),'1.1.HB' (nmrStar names) not linked" rr_1evd 1
48 2 44 1 "Not handling restraint 44, item 1, resonance(s) '1.3.H1' (nmrStar names) not linked" rr_1evd 1
49 2 45 1 "Not handling restraint 45, item 1, resonance(s) '1.3.HF' (nmrStar names) not linked" rr_1evd 1
50 2 45 1 "Not handling restraint 45, item 1, resonance(s) '1.3.HF' (nmrStar names) not linked" rr_1evd 1
stop_
save_
save_Discover_dihedral_4
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Sf_framecode Discover_dihedral_4
_Torsion_angle_constraint_list.Entry_ID rr_1evd
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Details "Generated by Wattos"
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 4
loop_
_Torsion_angle_constraint_software.Software_ID
_Torsion_angle_constraint_software.Software_label
_Torsion_angle_constraint_software.Method_ID
_Torsion_angle_constraint_software.Method_label
_Torsion_angle_constraint_software.Entry_ID
_Torsion_angle_constraint_software.Torsion_angle_constraint_list_ID
. . . . rr_1evd 1
stop_
loop_
_TA_constraint_comment_org.ID
_TA_constraint_comment_org.Comment_text
_TA_constraint_comment_org.Comment_begin_line
_TA_constraint_comment_org.Comment_begin_column
_TA_constraint_comment_org.Comment_end_line
_TA_constraint_comment_org.Comment_end_column
_TA_constraint_comment_org.Entry_ID
_TA_constraint_comment_org.Torsion_angle_constraint_list_ID
1 "A=6.800, B=-1.300, C=2.500" 1 125 1 151 rr_1evd 1
stop_
loop_
_TA_constraint_conv_err.ID
_TA_constraint_conv_err.Parse_file_ID
_TA_constraint_conv_err.Parse_file_constraint_ID
_TA_constraint_conv_err.Conv_error_type
_TA_constraint_conv_err.Conv_error_note
_TA_constraint_conv_err.Entry_ID
_TA_constraint_conv_err.Torsion_angle_constraint_list_ID
1 4 1 1 "Not handling restraint 1, resonance(s) '1.2.HN' (nmrStar names) not linked" rr_1evd 1
2 4 2 1 "Not handling restraint 2, resonance(s) '1.3.HN' (nmrStar names),'1.3.N' (nmrStar names),'1.3.CA' (nmrStar names),'1.3.HA' (nmrStar names) not linked" rr_1evd 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_1evd
_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 CYANOBACTERIAL TOXIN 14-FEB-96 1EVD *TITLE CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR, NMR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: MOTUPORIN; *COMPND 3 CHAIN: NULL; *COMPND 4 SYNONYM: NODULARIN-V *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: PRODUCING ORGANISM NOT KNOWN; *SOURCE 3 OTHER_DETAILS: ISOLATED FROM MARINE SPONGE *KEYWDS CYANOBACTERIAL TOXIN, PHOSPHATASE-1/-2A INHIBITOR *EXPDTA NMR, MINIMIZED AVERAGE STRUCTURE *AUTHOR J.R.BAGU,B.D.SYKES *REVDAT 1 08-NOV-96 1EVD 0 !BIOSYM restraint 1
!
#remote_prochiral_center
!
#NOE_distance
;
save_
save_MR_file_comment_3
_Org_constr_file_comment.Sf_framecode MR_file_comment_3
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID rr_1evd
_Org_constr_file_comment.ID 2
_Org_constr_file_comment.Constraint_file_ID 1
_Org_constr_file_comment.Block_ID 3
_Org_constr_file_comment.Details "Generated by Wattos"
_Org_constr_file_comment.Comment "#3J_dihedral"
save_
Contact the webmaster for help, if required. Sunday, July 7, 2024 1:33:04 AM GMT (wattos1)