NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type |
535667 | 2wwv | cing | 1-original | 4 | XPLOR/CNS | planarity |
!H. planarity restraints for phosphoryl transition state intermediate: group select ( (resid 10 and name og and segid d) or (resid 200 and name p and segid d) or (resid 76 and (name ne2 or name cd2 or name ce1 ) and segid A) ) weight=$kplan end !G. Geometric restraints for phosphoryl transition state topology presidue TP group modify atom 1NE2 charge=0.0 end modify atom 1cd2 charge=0.0 end modify atom 1ce1 charge=0.0 end group modify atom 2cb charge=0.0 end modify atom 2sg charge=0.0 end delete atom 2hg charge=0.0 end group modify atom 3P charge=0.0 end modify atom 3O1P charge=0.0 end modify atom 3O2P charge=0.0 end modify atom 3O3P charge=0.0 end add bond 1NE2 3P add bond 2sg 3P add angle 2cb 2sg 3p add angle 1NE2 3P 2sg add angle 1NE2 3P 3O1P add angle 1NE2 3P 3O2P add angle 1NE2 3P 3O3P add angle 2sg 3P 3O1P add angle 2sg 3P 3O2P add angle 2sg 3P 3O3P add angle 1cd2 1ne2 3p add angle 1ce1 1ne2 3p end end evaluate ($ktran=500.0) evaluate ($ktran2 = $ktran/2) evaluate ($ktran25 = $ktran/2.5) param bond PPP NB 500.0 3.3 bond PPP S 500.0 3.3 angle NB PPP S $ktran 180.0 angle NB PPP OP1 $ktran 90.0 angle NB PPP OP2 $ktran 90.0 angle NB PPP OP3 $ktran 90.0 angle S PPP OP1 $ktran 90.0 angle S PPP OP2 $ktran 90.0 angle S PPP OP3 $ktran 90.0 angle CV NB PPP $ktran2 120.0 angle CR NB PPP $ktran2 120.0 angle CT S PPP $ktran2 97.0 end patch TP reference=1=(segid A and resid 76) reference=2=(segid D and resid 10) reference=3=(segid D and resid 200) end
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