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 |
|
|
655959 |
6vrj   |
30721 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vrj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 12.5
_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 0.014
_Stereo_assign_list.Total_e_high_states 12.449
_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 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 VAL QG 14 no 100.0 100.0 0.037 0.037 0.000 5 0 no 0.518 0 1
1 25 TYR QD 24 no 50.0 100.0 0.547 0.547 0.000 1 1 no 0.000 0 0
1 25 TYR QE 23 no 70.0 100.0 2.011 2.011 0.000 1 1 no 0.000 0 0
1 27 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 29 LEU QD 10 no 10.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
1 32 LEU QD 12 no 10.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 33 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 35 PHE QD 22 no 70.0 95.4 0.288 0.302 0.014 1 0 no 0.283 0 0
1 36 LEU QD 15 no 100.0 100.0 0.155 0.155 0.000 5 1 no 0.000 0 0
1 44 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 46 LEU QD 3 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.019 0 0
1 48 PHE QD 21 no 100.0 100.0 5.751 5.752 0.000 1 0 no 0.065 0 0
1 58 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 11 no 20.0 100.0 0.009 0.009 0.000 7 0 no 0.000 0 0
1 63 LEU QD 9 no 70.0 100.0 0.737 0.737 0.000 9 1 no 0.000 0 0
1 66 VAL QG 4 yes 100.0 100.0 0.214 0.214 0.000 11 2 no 0.000 0 0
1 70 LEU QD 8 yes 100.0 100.0 0.282 0.282 0.000 9 1 no 0.000 0 0
1 71 VAL QG 6 yes 100.0 100.0 0.129 0.129 0.000 10 0 no 0.000 0 0
1 73 TYR QD 20 no 70.0 100.0 0.366 0.366 0.000 1 0 no 0.000 0 0
1 76 VAL QG 5 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.059 0 0
1 82 LEU QD 16 no 50.0 100.0 0.067 0.067 0.000 4 0 no 0.000 0 0
1 87 LEU QD 7 no 70.0 100.0 0.160 0.160 0.000 10 1 no 0.000 0 0
1 90 VAL QG 1 no 100.0 100.0 1.679 1.679 0.000 16 0 no 0.000 0 0
stop_
save_
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