NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528373 |
4aai   |
18132 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4aai
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 20
_Stereo_assign_list.Total_e_low_states 0.198
_Stereo_assign_list.Total_e_high_states 58.915
_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 2 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LEU QD 14 no 100.0 100.0 4.076 4.076 0.000 11 0 no 0.049 0 0
1 20 VAL QG 4 no 100.0 99.4 0.380 0.383 0.002 17 0 no 0.067 0 0
1 24 LEU QD 6 no 100.0 100.0 6.325 6.326 0.001 15 1 no 0.057 0 0
1 26 LEU QD 20 no 100.0 99.5 2.515 2.527 0.012 9 2 no 0.140 0 0
1 27 VAL QG 1 no 100.0 99.2 3.829 3.860 0.031 23 4 no 0.132 0 0
1 29 VAL QG 18 no 100.0 99.7 2.203 2.208 0.006 9 0 no 0.082 0 0
1 31 LEU QD 16 no 100.0 99.4 0.904 0.909 0.006 11 2 no 0.116 0 0
1 43 VAL QG 9 no 100.0 99.3 2.961 2.983 0.022 12 1 no 0.163 0 0
1 44 VAL QG 13 no 100.0 99.7 3.801 3.812 0.011 11 0 no 0.105 0 0
1 47 LEU QD 8 no 100.0 99.6 2.133 2.143 0.009 12 1 no 0.134 0 0
1 58 LEU QD 23 no 100.0 100.0 0.311 0.311 0.000 1 0 no 0.006 0 0
2 2 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 14 LEU QD 12 no 100.0 100.0 5.279 5.279 0.000 11 0 no 0.035 0 0
2 20 VAL QG 3 no 100.0 95.8 0.045 0.047 0.002 17 0 no 0.045 0 0
2 24 LEU QD 5 no 100.0 100.0 6.097 6.099 0.002 16 2 no 0.050 0 0
2 26 LEU QD 19 no 100.0 99.5 3.739 3.757 0.018 9 2 no 0.146 0 0
2 27 VAL QG 2 no 100.0 99.2 3.809 3.841 0.032 22 4 no 0.165 0 0
2 29 VAL QG 17 no 100.0 99.8 2.383 2.389 0.006 9 0 no 0.084 0 0
2 31 LEU QD 15 no 100.0 99.7 0.923 0.926 0.003 11 2 no 0.073 0 0
2 43 VAL QG 7 no 100.0 97.8 1.130 1.155 0.026 12 1 no 0.179 0 0
2 44 VAL QG 11 no 100.0 99.9 3.844 3.848 0.004 11 0 no 0.079 0 0
2 47 LEU QD 10 no 100.0 99.7 1.723 1.729 0.006 11 0 no 0.126 0 0
2 58 LEU QD 21 no 100.0 100.0 0.305 0.305 0.000 1 0 no 0.010 0 0
stop_
save_
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