NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
|
|
607652 |
2n5o   |
25723 | cing | 2-parsed | STAR | entry | full |
data_2n5o_MR_file_constraints
save_Conversion_project
_Study_list.Sf_category study_list
_Study_list.Entry_ID parsed_2n5o
_Study_list.ID 1
loop_
_Study.ID
_Study.Name
_Study.Type
_Study.Details
_Study.Entry_ID
_Study.Study_list_ID
1 "Conversion project" NMR . parsed_2n5o 1
stop_
save_
save_entry_information
_Entry.Sf_category entry_information
_Entry.ID parsed_2n5o
_Entry.Title "Original constraint list(s)"
_Entry.Version_type original
_Entry.Submission_date .
_Entry.Accession_date .
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination .
_Entry.NMR_STAR_version 3.1
_Entry.Original_NMR_STAR_version .
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
PDB 2n5o "Master copy" parsed_2n5o
stop_
save_
save_global_Org_file_characteristics
_Constraint_stat_list.Sf_category constraint_statistics
_Constraint_stat_list.Entry_ID parsed_2n5o
_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 2n5o.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 2 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 3 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 4 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . XPLOR/CNS 5 distance NOE simple 0 parsed_2n5o 1
1 2n5o.mr . . XPLOR/CNS 6 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 7 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . AMBER 8 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . unknown 9 unknown "Not applicable" "Not applicable" 0 parsed_2n5o 1
1 2n5o.mr . . "MR format" 10 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2n5o 1
stop_
save_
save_MR_file_comment_1
_Org_constr_file_comment.Sf_category org_constr_file_comment
_Org_constr_file_comment.Entry_ID parsed_2n5o
_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 DNA 23-JUL-15 2N5O
*TITLE UNIVERSAL BASE OLIGONUCLEOTIDE STRUCTURE
*COMPND MOL_ID: 1;
*COMPND 2 MOLECULE: DNA_(5'-D(*AP*TP*GP*GP*(4EN)P*GP*CP*TP*C)-3');
*COMPND 3 CHAIN: A;
*COMPND 4 ENGINEERED: YES;
*COMPND 5 MOL_ID: 2;
*COMPND 6 MOLECULE: DNA_(5'-D(*GP*AP*GP*CP*TP*CP*CP*AP*T)-3');
*COMPND 7 CHAIN: B;
*COMPND 8 ENGINEERED: YES
*SOURCE MOL_ID: 1;
*SOURCE 2 SYNTHETIC: YES;
*SOURCE 3 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
*SOURCE 4 ORGANISM_TAXID: 32630;
*SOURCE 5 MOL_ID: 2;
*SOURCE 6 SYNTHETIC: YES;
*SOURCE 7 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT;
*SOURCE 8 ORGANISM_TAXID: 32630
*KEYWDS NUCLEIC ACID, DNA, UNIVERSAL BASE, SYNTHETIC BASE
*EXPDTA SOLUTION NMR
*NUMMDL 1
*AUTHOR A.M.SPRING-CONNELL, M.G.EVICH, F.SEELA, M.W.GERMANN
*REVDAT 1 07-SEP-16 2N5O 0
;
save_
save_CNS/XPLOR_distance_constraints_5
_Distance_constraint_list.Sf_category distance_constraints
_Distance_constraint_list.Entry_ID parsed_2n5o
_Distance_constraint_list.ID 1
_Distance_constraint_list.Constraint_type NOE
_Distance_constraint_list.Constraint_file_ID 1
_Distance_constraint_list.Block_ID 5
_Distance_constraint_list.Details "Generated by Wattos"
loop_
_Dist_constraint_parse_err.ID
_Dist_constraint_parse_err.Content
_Dist_constraint_parse_err.Begin_line
_Dist_constraint_parse_err.Begin_column
_Dist_constraint_parse_err.End_line
_Dist_constraint_parse_err.End_column
_Dist_constraint_parse_err.Entry_ID
_Dist_constraint_parse_err.Distance_constraint_list_ID
1
;
# Watson-Crick base pair restraints
# G-C base pairs: 3-16, 4-15, 6-13, 12-7, 10-9
&rst iat = 3, 16, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 3, 16, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 3, 16, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 4, 15, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 12, 7, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='O6',atnam(2)='N4',
r1 = 0, r2 = 2.81, r3 = 3.01, r4 = 3.51,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 10, 9, iresid = 1, atnam(1)='N2',atnam(2)='O2',
r1 = 0, r2 = 2.76, r3 = 2.96, r4 = 3.46,
rk2 =25.00, rk3 =25.00, /
# A-T/U base pairs: 1-18, 17-2, 11-8
&rst iat = 1, 18, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 17, 2, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
&rst iat = 11, 8, iresid = 1, atnam(1)='N1',atnam(2)='N3',
r1 = 0, r2 = 2.72, r3 = 2.92, r4 = 3.42,
rk2 =25.00, rk3 =25.00, /
&rst iat = 11, 8, iresid = 1, atnam(1)='N6',atnam(2)='O4',
r1 = 0, r2 = 2.85, r3 = 3.05, r4 = 3.55,
rk2 =25.00, rk3 =25.00, /
# G-C Base pair angle restraints
# 3-16, 4-15, 6-13, 12-7, 10-9
&rst iat = 3, 16, 16, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 3, 3, 16, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 3, 3, 16, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 15, 15, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 4, 15, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 4, 4, 15, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 13, 13, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 6, 13, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 6, 6, 13, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 7, 7, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 12, 7, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 12, 12, 7, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 9, 9, iresid = 1, atnam(1)='O6',atnam(2)='H41',
atnam(3)='N4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 10, 9, iresid = 1, atnam(1)='N2',atnam(2)='H21',
atnam(3)='O2', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 10, 10, 9, iresid = 1, atnam(1)='N1',atnam(2)='H1',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
#A-T Base Pair angle restraints
# 1-18, 17-2, 11-8
&rst iat = 1, 18, 18, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 1, 1, 18, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 17, 2, 2, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 17, 17, 2, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 11, 8, 8, iresid = 1, atnam(1)='N1',atnam(2)='H3',
atnam(3)='N3', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
&rst iat = 11, 11, 8, iresid = 1, atnam(1)='N6',atnam(2)='H61',
atnam(3)='O4', r1 = 150, r2 = 170, r3 = 190, r4 = 210,
rk2 =10.00, rk3 =10.00, /
;
1 1 155 32 parsed_2n5o 1
stop_
save_
save_CNS/XPLOR_dihedral_6
_Torsion_angle_constraint_list.Sf_category torsion_angle_constraints
_Torsion_angle_constraint_list.Entry_ID parsed_2n5o
_Torsion_angle_constraint_list.ID 1
_Torsion_angle_constraint_list.Constraint_file_ID 1
_Torsion_angle_constraint_list.Block_ID 6
_Torsion_angle_constraint_list.Details "Generated by Wattos"
loop_
_TA_constraint_parse_err.ID
_TA_constraint_parse_err.Content
_TA_constraint_parse_err.Begin_line
_TA_constraint_parse_err.Begin_column
_TA_constraint_parse_err.End_line
_TA_constraint_parse_err.End_column
_TA_constraint_parse_err.Entry_ID
_TA_constraint_parse_err.Torsion_angle_constraint_list_ID
1
;
# BACKBONE TORSION ANGLE RESTRAINTS
# See below for CTNOESY epsilon restraints
# torsion angle constraint number t gamma
&rst iat = 1, 1, 1, 1, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#============================================================================
# torsion angle constraint number 2 zeta
&rst iat = 1, 1, 2, 2, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 1, 2, 2, 2, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 2, 2, 2, 2, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#=================================================================================
# torsion angle constraint number 2 zeta
&rst iat = 2, 2, 3, 3, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 2, 3, 3, 3, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 3, 3, 3, 3, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#==============================================================================
# torsion angle constraint number 2 zeta
&rst iat = 3, 3, 4, 4, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 3, 4, 4, 4, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 4, 4, 4, 4, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#===========================================================================
torsion angle constraint number 2 zeta
&rst iat = 4, 4, 5, 5, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# no restraints for UB backbone (aside from delta from sugar and epsilon below)
# torsion angle constraint number 4 beta
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 6, 6, 6, 6, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#===========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 6, 6, 7, 7, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 6, 7, 7, 7, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 7, 7, 7, 7, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 7, 7, 7, 7, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#===========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 7, 7, 8, 8, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 7, 8, 8, 8, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 8, 8, 8, 8, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 8, 8, 9, 9, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 8, 9, 9, 9, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 9, 9, 9, 9, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#2nd Strand ============================================================
# torsion angle constraint number t gamma
&rst iat = 10, 10, 10, 10, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#====================================================================
# torsion angle constraint number 2 zeta
&rst iat = 10, 10, 11, 11, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 10, 11, 11, 11, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 11, 11, 11, 11, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 11, 11, 12, 12, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 11, 12, 12, 12, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 12, 12, 12, 12, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#=============================================================
# torsion angle constraint number 2 zeta
&rst iat = 12, 12, 13, 13, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 12, 13, 13, 13, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 13, 13, 13, 13, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#==================================================================
# torsion angle constraint number 2 zeta
&rst iat = 13, 13, 14, 14, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 13, 14, 14, 14, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 14, 14, 14, 14, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 14, 14, 15, 15, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 14, 15, 15, 15, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 15, 15, 15, 15, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 15, 15, 16, 16, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 15, 16, 16, 16, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 16, 16, 16, 16, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#=========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 16, 16, 17, 17, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 16, 17, 17, 17, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 17, 17, 17, 17, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
#========================================================================
# torsion angle constraint number 2 zeta
&rst iat = 17, 17, 18, 18, iresid = 1,
atnam(1)='C3'' ',atnam(2)='O3'' ',atnam(3)='P ',atnam(4)='O5'' ',
r1 = 140.2, r2 = 150.2, r3 = 315.2, r4 = 325.2,
rk2 = 50.0002, rk3 = 50.0002, /
# torsion angle constraint number 3 alpha
&rst iat = 17, 18, 18, 18, iresid = 1,
atnam(1)='O3'' ',atnam(2)='P ',atnam(3)='O5'' ',atnam(4)='C5'' ',
r1 = 260.3, r2 = 270.3, r3 = 330.3, r4 = 340.3,
rk2 = 50.0003, rk3 = 50.0003, /
# torsion angle constraint number 4 beta
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='P ',atnam(2)='O5'' ',atnam(3)='C5'' ',atnam(4)='C4'' ',
r1 = 125.4, r2 = 135.4, r3 = 215.4, r4 = 225.4,
rk2 = 50.0004, rk3 = 50.0004, /
# torsion angle constraint number 5 gamma
&rst iat = 18, 18, 18, 18, iresid = 1,
atnam(1)='O5'' ',atnam(2)='C5'' ',atnam(3)='C4'' ',atnam(4)='C3'' ',
r1 = 20.5, r2 = 30.5, r3 = 90.5, r4 = 100.5,
rk2 = 50.0005, rk3 = 50.0005, /
;
1 1 328 38 parsed_2n5o 1
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 9:47:43 PM GMT (wattos1)