NMR Restraints Grid
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NMR Restraints Grid |
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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>
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