NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
654672 | 6vl2 | 30716 | cing | 1-original | 2 | unknown | dihedral angle |
X-PLOR>restraints dihedral DIHEDRAL> nass = 1000 %CSTRAN: allocating space for 1000 assignments. DIHEDRAL> @dihe_stig_c.tbl {*Read dihedral angle restraints.*} ASSFIL: file /home/ufgnmr/Suedson/drawNMR/StigmurinaSpectra/calc_5/dihe_stig_c.tbl opened. DIHEDRAL>!!Dihedral angle restrains for stig based on HA-CA-HN-N-CB chemical shifts - residues 2 to 16 DIHEDRAL>!!13/05/2019 DIHEDRAL>!!Phi restraints: for peptide stig DIHEDRAL>!!Phe-2 DIHEDRAL>!!assign (resid 1 and name c) (resid 2 and name n) DIHEDRAL>!! (resid 2 and name ca) (resid 2 and name c) 1.0 -116.513 10.000 2 DIHEDRAL>!!Ser-3 DIHEDRAL>!!assign (resid 2 and name c) (resid 3 and name n) DIHEDRAL> (resid 3 and name ca) (resid 3 and name c) 1.0 -96.411 10.000 2 %DIHEDRAL-ERR: unrecognized command: (r ^ %DIHEDRAL-ERR: unrecognized command: (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) ^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (r ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) 1.0 ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) 1.0 -96.411 ^^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) 1.0 -96.411 10.000 ^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ca) (resid 3 and name c) 1.0 -96.411 10.000 2 ^ DIHEDRAL>!!Leu-4 DIHEDRAL>!!assign (resid 3 and name c) (resid 4 and name n) DIHEDRAL> (resid 4 and name ca) (resid 4 and name c) 1.0 -85.932 10.000 2 %DIHEDRAL-ERR: unrecognized command: (r ^ %DIHEDRAL-ERR: unrecognized command: (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) ^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (r ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) 1.0 ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) 1.0 -85.932 ^^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) 1.0 -85.932 10.000 ^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ca) (resid 4 and name c) 1.0 -85.932 10.000 2 ^ DIHEDRAL>!!Ile-5 DIHEDRAL>assign (resid 4 and name c) (resid 5 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 5 and name ca) (resid 5 and name c) 1.0 -64.730 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Pro-6 DIHEDRAL>assign (resid 5 and name c) (resid 6 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 6 and name ca) (resid 6 and name c) 1.0 -67.584 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ser-7 DIHEDRAL>assign (resid 6 and name c) (resid 7 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 7 and name ca) (resid 7 and name c) 1.0 -70.065 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Leu-8 DIHEDRAL>assign (resid 7 and name c) (resid 8 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 8 and name ca) (resid 8 and name c) 1.0 -62.677 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Val-9 DIHEDRAL>assign (resid 8 and name c) (resid 9 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 9 and name ca) (resid 9 and name c) 1.0 -62.816 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Gly-10 DIHEDRAL>assign (resid 9 and name c) (resid 10 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 10 and name ca) (resid 10 and name c) 1.0 -66.248 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Gly-11 DIHEDRAL>assign (resid 10 and name c) (resid 11 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 11 and name ca) (resid 11 and name c) 1.0 -65.944 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Leu-12 DIHEDRAL>assign (resid 11 and name c) (resid 12 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 12 and name ca) (resid 12 and name c) 1.0 -64.207 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ile-13 DIHEDRAL>assign (resid 12 and name c) (resid 13 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 13 and name ca) (resid 13 and name c) 1.0 -63.327 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ser-14 DIHEDRAL>assign (resid 13 and name c) (resid 14 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 14 and name ca) (resid 14 and name c) 1.0 -61.207 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ala-15 DIHEDRAL>assign (resid 14 and name c) (resid 15 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 15 and name ca) (resid 15 and name c) 1.0 -64.615 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Phe-16 DIHEDRAL>assign (resid 15 and name c) (resid 16 and name n) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 16 and name ca) (resid 16 and name c) 1.0 -73.219 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL> DIHEDRAL>!!Psi restraints: for peptide stig DIHEDRAL>!!Phe-2 DIHEDRAL>!!assign (resid 2 and name n) (resid 2 and name ca) DIHEDRAL>!! (resid 2 and name c) (resid 3 and name n ) 1.0 144.695 10.000 2 DIHEDRAL>!!Ser-3 DIHEDRAL>!!assign (resid 3 and name n) (resid 3 and name ca) DIHEDRAL> (resid 3 and name c) (resid 4 and name n ) 1.0 134.136 10.000 2 %DIHEDRAL-ERR: unrecognized command: (r ^ %DIHEDRAL-ERR: unrecognized command: (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (r ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ) ^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ) 1.0 ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ) 1.0 134.136 ^^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ) 1.0 134.136 10.000 ^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 3 and name c) (resid 4 and name n ) 1.0 134.136 10.000 2 ^ DIHEDRAL>!!Leu-4 DIHEDRAL>!!assign (resid 4 and name n) (resid 4 and name ca) DIHEDRAL> (resid 4 and name c) (resid 5 and name n ) 1.0 -14.698 10.000 2 %DIHEDRAL-ERR: unrecognized command: (r ^ %DIHEDRAL-ERR: unrecognized command: (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (r ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid ^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name ^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ) ^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ) 1.0 ^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ) 1.0 -14.698 ^^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ) 1.0 -14.698 10.000 ^^^^^^ %DIHEDRAL-ERR: unrecognized command: (resid 4 and name c) (resid 5 and name n ) 1.0 -14.698 10.000 2 ^ DIHEDRAL>!!Ile-5 DIHEDRAL>assign (resid 5 and name n) (resid 5 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 5 and name c) (resid 6 and name n ) 1.0 145.066 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Pro-6 DIHEDRAL>assign (resid 6 and name n) (resid 6 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 6 and name c) (resid 7 and name n ) 1.0 147.356 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ser-7 DIHEDRAL>assign (resid 7 and name n) (resid 7 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 7 and name c) (resid 8 and name n ) 1.0 -31.762 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Leu-8 DIHEDRAL>assign (resid 8 and name n) (resid 8 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 8 and name c) (resid 9 and name n ) 1.0 -47.575 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Val-9 DIHEDRAL>assign (resid 9 and name n) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 9 and name c) (resid 10 and name n ) 1.0 -43.023 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Gly-10 DIHEDRAL>assign (resid 10 and name n) (resid 10 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 10 and name c) (resid 11 and name n ) 1.0 -39.305 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Gly-11 DIHEDRAL>assign (resid 11 and name n) (resid 11 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 11 and name c) (resid 12 and name n ) 1.0 -41.175 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Leu-12 DIHEDRAL>assign (resid 12 and name n) (resid 12 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 12 and name c) (resid 13 and name n ) 1.0 -36.906 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ile-13 DIHEDRAL>assign (resid 13 and name n) (resid 13 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 13 and name c) (resid 14 and name n ) 1.0 -44.299 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ser-14 DIHEDRAL>assign (resid 14 and name n) (resid 14 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 14 and name c) (resid 15 and name n ) 1.0 -43.460 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Ala-15 DIHEDRAL>assign (resid 15 and name n) (resid 15 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 15 and name c) (resid 16 and name n ) 1.0 -40.049 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL>!!Phe-16 DIHEDRAL>assign (resid 16 and name n) (resid 16 and name ca) SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 SELRPN> (resid 16 and name c) (resid 17 and name n ) 1.0 -29.013 10.000 2 SELRPN: 1 atoms have been selected out of 269 SELRPN: 1 atoms have been selected out of 269 DIHEDRAL> {*Read dihedral angle restraints.*} DIHEDRAL>end X-PLOR> X-PLOR> X-PLOR>{* Reduce the scaling factor on the force applied to disulfide *} X-PLOR>{* bonds and angles from 1000.0 to 100.0 in order to reduce computation instability. *} X-PLOR>parameter PARRDR> bonds ( name SG ) ( name SG ) 100. TOKEN SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR> angle ( name CB ) ( name SG ) ( name SG ) 50. TOKEN SELRPN: 15 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 SELRPN: 0 atoms have been selected out of 269 PARRDR>end X-PLOR> X-PLOR>
Contact the webmaster for help, if required. Sunday, June 16, 2024 2:16:32 PM GMT (wattos1)