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 |
|
|
395014 |
1rl1   |
6012 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rl1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.2
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 29.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 12.024
_Stereo_assign_list.Total_e_high_states 29.162
_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 12 TYR QD 14 no 100.0 92.3 3.795 4.113 0.318 11 5 yes 1.592 1 6
1 12 TYR QE 16 no 60.0 27.9 1.099 3.938 2.839 10 7 yes 1.239 2 9
1 15 TYR QD 20 no 60.0 26.4 0.192 0.726 0.534 8 3 yes 1.906 2 18
1 15 TYR QE 23 yes 85.0 79.7 2.143 2.690 0.547 5 3 yes 1.933 2 2
1 21 VAL QG 2 no 100.0 100.0 0.660 0.660 0.000 21 4 no 0.000 0 0
1 22 VAL QG 6 no 25.0 2.0 0.026 1.293 1.267 17 4 no 0.828 0 5
1 25 LEU QD 24 no 15.0 14.2 0.000 0.001 0.001 4 1 no 0.000 0 0
1 30 VAL QG 18 no 25.0 100.0 0.039 0.039 0.000 9 0 no 0.000 0 0
1 35 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 37 VAL QG 1 no 90.0 100.0 0.184 0.184 0.000 30 5 no 0.000 0 0
1 44 LEU QD 9 no 25.0 100.0 0.051 0.051 0.000 15 3 no 0.000 0 0
1 48 VAL QG 10 no 30.0 6.4 0.006 0.094 0.088 13 2 no 0.701 0 3
1 50 LEU QD 15 no 30.0 100.0 0.096 0.096 0.000 10 1 no 0.000 0 0
1 56 TYR QD 11 no 85.0 48.6 2.151 4.421 2.271 12 3 yes 3.091 10 24
1 56 TYR QE 22 no 95.0 60.7 2.537 4.179 1.642 6 2 yes 3.744 8 19
1 58 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
1 60 LEU QD 19 no 30.0 84.3 0.328 0.389 0.061 8 3 no 0.000 0 0
1 62 LEU QD 7 no 100.0 100.0 1.652 1.652 0.000 15 1 no 0.000 0 0
1 63 LEU QD 13 no 45.0 100.0 0.072 0.072 0.000 11 0 no 0.000 0 0
1 75 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 76 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LEU QD 3 no 100.0 100.0 2.092 2.092 0.000 19 4 no 0.000 0 0
1 90 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 95 LEU QD 4 no 25.0 0.7 0.018 2.473 2.455 19 6 yes 2.437 13 15
stop_
save_
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