NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639001 |
6ac7   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ac7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.044
_Stereo_assign_list.Total_e_high_states 31.555
_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 1 DT Q2' 6 no 100.0 99.1 0.417 0.421 0.004 9 0 no 0.086 0 0
1 1 DT Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 2 DG Q2' 16 no 10.0 71.7 0.000 0.000 0.000 7 0 no 0.020 0 0
1 3 DG Q2' 13 no 100.0 100.0 0.420 0.420 0.000 8 0 no 0.024 0 0
1 3 DG Q2 41 no 100.0 100.0 0.882 0.882 0.000 1 0 no 0.028 0 0
1 4 DG Q2' 5 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.125 0 0
1 4 DG Q2 40 no 100.0 100.0 1.427 1.427 0.000 1 0 no 0.017 0 0
1 4 DG Q5' 26 no 100.0 100.0 0.992 0.992 0.000 4 0 no 0.000 0 0
1 5 DG Q2' 1 no 100.0 99.3 0.466 0.469 0.003 11 0 no 0.114 0 0
1 5 DG Q2 39 no 100.0 100.0 1.858 1.858 0.000 1 0 no 0.031 0 0
1 6 DT Q2' 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.044 0 0
1 6 DT Q5' 27 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
1 7 DC Q2' 15 no 100.0 99.4 0.688 0.692 0.004 7 0 no 0.120 0 0
1 8 DC Q2' 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 9 DG Q2' 21 no 10.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 9 DG Q2 38 no 100.0 100.0 1.079 1.079 0.000 1 0 no 0.037 0 0
1 10 DA Q2' 12 no 100.0 100.0 0.503 0.503 0.000 8 0 no 0.000 0 0
1 11 DG Q2' 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 DG Q2 37 no 100.0 100.0 1.728 1.728 0.000 1 0 no 0.027 0 0
1 12 DG Q2' 10 no 100.0 98.3 0.409 0.416 0.007 8 0 no 0.120 0 0
1 12 DG Q2 36 no 100.0 100.0 1.891 1.891 0.000 1 0 no 0.001 0 0
1 13 DC Q2' 4 no 100.0 99.4 0.522 0.525 0.003 10 0 no 0.141 0 0
1 14 DG Q2' 9 no 100.0 100.0 0.409 0.409 0.000 8 0 no 0.000 0 0
1 14 DG Q2 35 no 100.0 100.0 1.899 1.899 0.000 1 0 no 0.000 0 0
1 15 DG Q2' 8 no 100.0 99.4 0.479 0.482 0.003 8 0 no 0.071 0 0
1 15 DG Q2 34 no 100.0 100.0 0.414 0.414 0.000 1 0 no 0.013 0 0
1 16 DG Q2' 3 no 100.0 100.0 0.886 0.886 0.000 10 0 no 0.000 0 0
1 16 DG Q2 33 no 100.0 100.0 1.689 1.689 0.000 1 0 no 0.000 0 0
1 16 DG Q5' 25 no 100.0 100.0 0.688 0.688 0.000 4 0 no 0.000 0 0
1 17 DG Q2' 20 no 100.0 100.0 0.565 0.565 0.000 6 0 no 0.000 0 0
1 17 DG Q2 32 no 100.0 100.0 2.059 2.059 0.000 1 0 no 0.000 0 0
1 18 DC Q2' 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.038 0 0
1 19 DT Q2' 18 no 100.0 100.0 0.478 0.478 0.000 6 0 no 0.000 0 0
1 20 DT Q2' 17 no 100.0 100.0 0.432 0.432 0.000 6 0 no 0.000 0 0
1 21 DG Q2' 7 no 100.0 99.9 0.428 0.428 0.001 8 0 no 0.039 0 0
1 21 DG Q2 31 no 100.0 100.0 2.242 2.242 0.000 1 0 no 0.029 0 0
1 22 DG Q2' 2 no 100.0 100.0 0.831 0.831 0.000 10 0 no 0.000 0 0
1 22 DG Q2 30 no 100.0 100.0 1.930 1.930 0.000 1 0 no 0.000 0 0
1 22 DG Q5' 24 no 100.0 100.0 1.103 1.103 0.000 4 0 no 0.000 0 0
1 23 DG Q2' 14 no 100.0 100.0 0.399 0.399 0.000 7 0 no 0.000 0 0
1 23 DG Q2 29 no 100.0 99.9 1.300 1.301 0.001 1 0 no 0.050 0 0
stop_
save_
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