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 |
|
|
486189 |
2pn9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pn9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 81.5
_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 0.002
_Stereo_assign_list.Total_e_high_states 73.475
_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 G Q2 27 yes 100.0 100.0 1.812 1.812 0.000 1 0 no 0.003 0 0
1 1 G Q5' 12 no 100.0 100.0 0.227 0.227 0.000 2 0 no 0.016 0 0
1 2 G Q2 26 yes 100.0 100.0 1.735 1.735 0.000 1 0 no 0.009 0 0
1 3 A Q6 25 yes 100.0 100.0 1.303 1.304 0.000 1 0 no 0.015 0 0
1 4 G Q2 24 yes 100.0 100.0 1.340 1.340 0.000 1 0 no 0.013 0 0
1 5 C Q4 3 yes 100.0 100.0 4.912 4.912 0.000 7 0 no 0.004 0 0
1 6 C Q4 2 yes 100.0 100.0 5.169 5.170 0.001 7 0 no 0.050 0 0
1 9 G Q2 23 yes 100.0 100.0 1.778 1.778 0.000 1 0 no 0.013 0 0
1 10 G Q2 22 yes 100.0 100.0 1.598 1.598 0.000 1 0 no 0.012 0 0
1 10 G Q5' 21 no 10.0 98.1 0.006 0.006 0.000 1 0 no 0.024 0 0
1 12 G Q2 20 yes 100.0 100.0 1.910 1.910 0.000 1 0 no 0.000 0 0
1 13 C Q4 10 yes 100.0 100.0 5.707 5.707 0.000 5 0 no 0.008 0 0
1 15 C Q4 9 yes 100.0 100.0 5.214 5.214 0.000 5 0 no 0.000 0 0
1 16 C Q4 8 yes 100.0 100.0 5.298 5.298 0.000 5 0 no 0.000 0 0
1 16 C Q5' 19 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.002 0 0
2 1 C Q4 7 yes 100.0 100.0 5.243 5.243 0.000 5 0 no 0.001 0 0
2 1 C Q5' 11 no 50.0 100.0 0.088 0.088 0.000 2 0 no 0.013 0 0
2 2 A Q6 18 yes 100.0 100.0 1.395 1.395 0.000 1 0 no 0.020 0 0
2 3 C Q4 6 yes 100.0 100.0 5.762 5.762 0.000 5 0 no 0.004 0 0
2 4 G Q2 17 yes 100.0 100.0 1.731 1.731 0.000 1 0 no 0.005 0 0
2 4 G Q5' 16 no 30.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
2 7 C Q4 5 yes 100.0 100.0 5.427 5.427 0.000 5 0 no 0.003 0 0
2 8 C Q4 1 yes 100.0 100.0 5.315 5.315 0.000 9 0 no 0.012 0 0
2 11 G Q2 15 yes 100.0 100.0 1.767 1.767 0.000 1 0 no 0.007 0 0
2 13 C Q4 4 yes 100.0 100.0 5.346 5.346 0.000 5 0 no 0.007 0 0
2 14 G Q2 14 yes 100.0 100.0 1.819 1.819 0.000 1 0 no 0.009 0 0
2 16 G Q2 13 yes 100.0 100.0 1.566 1.566 0.000 1 0 no 0.010 0 0
stop_
save_
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