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
	567368	2mdz	19510	cing	4-filtered-FRED	Wattos	check	stereo assignment	distance

data_2mdz


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        21
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      4.8
    _Stereo_assign_list.Deassign_count       13
    _Stereo_assign_list.Deassign_percentage  61.9
    _Stereo_assign_list.Model_count          20
    _Stereo_assign_list.Total_e_low_states   29.168
    _Stereo_assign_list.Total_e_high_states  66.937
    _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 21 LEU QD 10 no   85.0  97.6  0.886  0.908 0.022  9 1 no  0.311  0  0 
       1 22 ASN QD 15 yes 100.0  99.8  2.970  2.975 0.005  5 2 no  0.097  0  0 
       1 23 PHE QD 17 no   95.0  99.0 13.017 13.145 0.128  4 0 yes 1.224  1  2 
       1 30 ASN QD 16 no   45.0  22.9  0.130  0.567 0.438  4 0 yes 1.124  2 12 
       1 32 LEU QD  7 no   50.0  30.3  1.395  4.599 3.204 11 3 yes 2.270 27 45 
       1 33 LEU QD  3 no   60.0  34.8  0.962  2.761 1.800 16 5 yes 2.452  7 27 
       1 39 GLY QA 19 no  100.0   0.0  0.000  0.000 0.000  2 0 no  0.000  0  0 
       1 40 LEU QD  2 no   45.0  51.9  1.396  2.692 1.295 16 4 yes 2.064 26 34 
       1 41 LEU QD  5 no   55.0  74.8  3.146  4.207 1.061 14 2 yes 1.846 36 44 
       1 42 GLY QA 20 no  100.0 100.0  0.010  0.010 0.000  1 0 no  0.179  0  0 
       1 45 GLY QA 18 no  100.0  94.4  0.107  0.113 0.006  3 0 no  0.083  0  0 
       1 53 LEU QD 12 no   55.0  55.0  2.077  3.776 1.699  8 2 yes 2.782 28 31 
       1 55 VAL QG  8 no   50.0  70.5  0.312  0.442 0.131 10 0 no  0.750  0  2 
       1 56 VAL QG 11 no   65.0  30.2  0.923  3.055 2.132  9 2 yes 2.578 14 22 
       1 68 VAL QG  9 no   65.0  53.9  1.516  2.813 1.297 10 1 yes 2.414 12 32 
       1 72 LEU QD  6 no   80.0  67.7  5.743  8.480 2.737 11 3 yes 2.201 16 29 
       1 76 LEU QD  1 no   55.0   8.7  0.390  4.460 4.070 20 5 yes 2.595 23 63 
       1 78 GLY QA 21 no   50.0   4.4  0.022  0.485 0.463  1 1 yes 0.996  0 14 
       1 90 VAL QG 14 no  100.0  99.4  1.216  1.224 0.008  6 0 no  0.108  0  0 
       1 92 LEU QD  4 no   55.0  17.8  1.532  8.589 7.057 15 4 yes 2.546 48 63 
       1 99 GLN QE 13 no   60.0   1.3  0.022  1.637 1.615  7 3 no  0.902  0  1 
    stop_

save_

Contact the webmaster for help, if required. Monday, May 20, 2024 4:50:56 PM GMT (wattos1)