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 |
|
|
647250 |
6kn2   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kn2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 16
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 43.8
_Stereo_assign_list.Model_count 27
_Stereo_assign_list.Total_e_low_states 129.187
_Stereo_assign_list.Total_e_high_states 194.014
_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 GLY QA 15 no 29.6 76.4 0.001 0.001 0.000 1 0 no 0.063 0 0
1 2 PHE QB 9 yes 100.0 100.0 0.135 0.135 0.000 6 0 no 0.000 0 0
1 3 ARG QB 1 yes 100.0 18.7 2.955 15.800 12.845 13 4 yes 2.985 54 54
1 3 ARG QD 7 no 66.7 7.0 0.169 2.401 2.232 7 3 yes 1.969 18 18
1 3 ARG QG 5 no 100.0 95.0 0.966 1.017 0.051 8 3 no 0.445 0 0
1 4 SER QB 8 no 74.1 4.2 0.663 15.787 15.125 6 0 yes 3.635 54 54
1 5 PRO QB 2 yes 100.0 47.2 36.383 77.157 40.773 11 7 yes 4.446 81 108
1 5 PRO QD 10 yes 100.0 22.3 4.812 21.591 16.780 5 0 yes 4.774 27 27
1 5 PRO QG 16 no 100.0 93.9 4.634 4.938 0.304 1 1 no 0.576 0 3
1 6 CYS QB 6 no 100.0 41.7 14.101 33.834 19.733 7 3 yes 4.316 27 42
1 7 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 13 no 85.2 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 8 PRO QD 4 no 48.1 100.0 0.008 0.008 0.000 8 2 no 0.000 0 0
1 8 PRO QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QB 3 no 100.0 0.0 0.000 21.344 21.344 9 3 yes 4.084 54 54
1 10 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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