NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
564695 2m9a 19288 cing 4-filtered-FRED Wattos check stereo assignment distance


data_2m9a


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        38
    _Stereo_assign_list.Swap_count           0
    _Stereo_assign_list.Swap_percentage      0.0
    _Stereo_assign_list.Deassign_count       1
    _Stereo_assign_list.Deassign_percentage  2.6
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   0.766
    _Stereo_assign_list.Total_e_high_states  29.314
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1 15 ILE QG 16 no  95.0  99.9 0.320 0.320 0.000  6 0 no  0.071 0 0 
       1 16 CYS QB  3 no 100.0  99.3 3.362 3.385 0.023 12 0 no  0.301 0 0 
       1 18 TYR QB 25 no 100.0   0.0 0.000 0.029 0.029  4 0 no  0.255 0 0 
       1 19 CYS QB 24 no  95.0 100.0 0.565 0.565 0.000  4 0 no  0.000 0 0 
       1 21 ARG QD 37 no 100.0   0.0 0.000 0.003 0.003  2 0 no  0.231 0 0 
       1 21 ARG QG 36 no 100.0   0.0 0.000 0.003 0.003  2 0 no  0.163 0 0 
       1 23 PHE QB  6 no 100.0  98.4 0.050 0.051 0.001 10 5 no  0.068 0 0 
       1 25 SER QB 23 no 100.0   0.0 0.000 0.000 0.000  4 0 no  0.000 0 0 
       1 29 LEU QB  2 no 100.0  97.1 4.745 4.885 0.140 13 3 no  0.456 0 0 
       1 29 LEU QD 26 no 100.0   0.0 0.000 0.001 0.001  4 2 no  0.081 0 0 
       1 34 MET QB 22 no 100.0   0.0 0.000 0.010 0.010  4 0 no  0.125 0 0 
       1 35 ILE QG 35 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 36 HIS QB 21 no  90.0  99.5 0.036 0.036 0.000  4 0 no  0.051 0 0 
       1 41 PRO QD 34 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 42 LEU QB  8 no 100.0  99.0 1.540 1.556 0.016  9 0 no  0.280 0 0 
       1 44 CYS QB  1 no 100.0  99.7 2.505 2.514 0.008 13 2 no  0.216 0 0 
       1 46 ILE QG 33 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 47 CYS QB 10 no 100.0  99.9 0.155 0.155 0.000  8 0 no  0.065 0 0 
       1 48 GLY QA 20 no 100.0  86.5 2.156 2.491 0.335  4 0 yes 1.061 2 6 
       1 49 PHE QB 13 no 100.0  99.8 0.867 0.868 0.002  7 2 no  0.185 0 0 
       1 52 ARG QB 32 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 57 LEU QB 11 no 100.0  98.4 2.189 2.226 0.036  8 2 no  0.223 0 0 
       1 57 LEU QD 38 no 100.0   0.0 0.000 0.000 0.000  2 2 no  0.000 0 0 
       1 58 ASN QD 31 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
       1 60 HIS QB  7 no 100.0  96.7 1.315 1.360 0.044  9 0 no  0.277 0 0 
       1 72 PHE QB 12 no 100.0  98.5 0.671 0.681 0.010  7 1 no  0.232 0 0 
       1 74 CYS QB  4 no 100.0  99.4 0.582 0.585 0.003 10 0 no  0.133 0 0 
       1 76 ILE QG  9 no 100.0  99.4 4.849 4.878 0.029  8 0 no  0.280 0 0 
       1 77 CYS QB 27 no 100.0 100.0 0.158 0.158 0.000  3 0 no  0.000 0 0 
       1 78 GLY QA 18 no  95.0  75.8 0.010 0.013 0.003  5 0 no  0.114 0 0 
       1 79 LYS QB 19 no 100.0   0.0 0.000 0.019 0.019  4 0 no  0.292 0 0 
       1 79 LYS QG 30 no 100.0   0.0 0.000 0.017 0.017  2 0 no  0.183 0 0 
       1 81 PHE QB  5 no 100.0  99.8 0.512 0.513 0.001 10 1 no  0.097 0 0 
       1 84 LYS QB 29 no 100.0   0.0 0.000 0.010 0.010  2 0 no  0.127 0 0 
       1 91 LYS QG 15 no 100.0  98.1 0.376 0.384 0.007  6 0 no  0.213 0 0 
       1 94 SER QB 17 no 100.0 100.0 0.608 0.608 0.000  5 0 no  0.036 0 0 
       1 96 PRO QD 14 no 100.0  98.6 0.975 0.990 0.014  6 0 no  0.227 0 0 
       1 98 VAL QG 28 no 100.0   0.0 0.000 0.000 0.000  2 0 no  0.000 0 0 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Thursday, March 28, 2024 11:48:29 PM GMT (wattos1)