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
	589252	2mn6	19714	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mn6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        18
    _Stereo_assign_list.Swap_count           5
    _Stereo_assign_list.Swap_percentage      27.8
    _Stereo_assign_list.Deassign_count       16
    _Stereo_assign_list.Deassign_percentage  88.9
    _Stereo_assign_list.Model_count          10
    _Stereo_assign_list.Total_e_low_states   12412.676
    _Stereo_assign_list.Total_e_high_states  13119.326
    _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 12 LEU QD 18 no   90.0 74.5   0.201    0.270    0.069  32  1 no   0.371   0   0 
       1 13 LEU QD 12 yes 100.0  5.9  65.297 1105.589 1040.292  51  2 yes 11.294 181 225 
       1 17 VAL QG  2 no  100.0  0.6  19.209 3031.201 3011.991  98 18 yes  9.756 500 519 
       1 19 VAL QG  9 no  100.0 90.3  12.632   13.989    1.357  55  9 yes  0.975   0  20 
       1 20 VAL QG  1 no  100.0  1.5  22.593 1508.145 1485.552 107 32 yes  9.507 292 396 
       1 21 LEU QD 11 yes 100.0  2.1  27.532 1304.059 1276.527  53 12 yes  9.407 211 228 
       1 22 LEU QD 10 no   70.0  5.7   0.344    6.053    5.709  55 10 no   0.667   0   4 
       1 28 LEU QD  5 no   60.0  0.5   3.344  667.938  664.594  80 12 yes  9.527 193 242 
       1 35 LEU QD 15 yes 100.0 65.6   5.152    7.850    2.698  40  0 yes  1.089   7  34 
       2 12 LEU QD 13 no  100.0  5.8  84.489 1453.155 1368.666  48  3 yes 12.464 160 160 
       2 13 LEU QD 16 no  100.0 62.7  22.999   36.680   13.681  39  2 yes  2.242  53  73 
       2 17 VAL QG 14 no  100.0 85.1  17.907   21.043    3.136  48  6 yes  1.422  20  21 
       2 19 VAL QG  4 yes 100.0  6.6 101.560 1534.969 1433.410  85 31 yes  9.420 342 421 
       2 20 VAL QG  6 no  100.0 58.4   7.562   12.937    5.376  79 12 yes  1.523  15  56 
       2 21 LEU QD 17 yes 100.0 42.7   1.630    3.817    2.187  33  4 yes  1.785   8  20 
       2 22 LEU QD  3 no  100.0 15.8 297.674 1879.192 1581.518  85 26 yes  9.467 336 347 
       2 28 LEU QD  7 no  100.0 59.7  14.862   24.881   10.018  62 12 yes  2.041  30  59 
       2 35 LEU QD  8 no   60.0  0.3   1.662  507.557  505.895  57  0 yes  8.899 179 214 
    stop_

save_

Contact the webmaster for help, if required. Monday, May 20, 2024 5:52:32 PM GMT (wattos1)