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 |
|
|
427453 |
2hlw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hlw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.274
_Stereo_assign_list.Total_e_high_states 36.288
_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 5 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 LEU QD 8 no 6.7 100.0 0.049 0.049 0.000 24 1 no 0.000 0 0
1 41 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 44 LEU QD 5 no 100.0 100.0 1.859 1.859 0.000 25 4 no 0.000 0 0
1 51 VAL QG 11 no 100.0 100.0 0.726 0.726 0.000 22 0 no 0.000 0 0
1 56 VAL QG 6 no 100.0 100.0 0.305 0.305 0.000 24 0 no 0.000 0 0
1 60 LEU QD 2 no 80.0 100.0 0.172 0.172 0.000 34 8 no 0.010 0 0
1 68 LEU QD 15 no 93.3 100.0 0.377 0.377 0.000 17 5 no 0.010 0 0
1 88 TYR QE 25 no 93.3 97.7 11.795 12.069 0.274 1 0 yes 2.026 1 1
1 90 LEU QD 1 no 100.0 100.0 2.684 2.684 0.000 41 8 no 0.016 0 0
1 105 VAL QG 10 no 93.3 100.0 0.091 0.091 0.000 23 3 no 0.000 0 0
1 108 VAL QG 14 no 100.0 100.0 2.587 2.587 0.000 17 0 no 0.000 0 0
1 116 VAL QG 13 no 100.0 100.0 1.454 1.454 0.000 21 0 no 0.000 0 0
1 122 VAL QG 17 no 100.0 100.0 0.105 0.105 0.000 14 0 no 0.000 0 0
1 123 VAL QG 4 no 100.0 100.0 1.620 1.620 0.000 25 2 no 0.000 0 0
1 131 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 142 VAL QG 7 no 100.0 100.0 0.781 0.781 0.000 24 1 no 0.000 0 0
1 143 VAL QG 9 no 100.0 100.0 4.218 4.218 0.000 24 4 no 0.000 0 0
1 144 LEU QD 3 no 100.0 100.0 1.717 1.717 0.000 26 3 no 0.000 0 0
1 147 LEU QD 12 no 40.0 99.5 0.003 0.003 0.000 22 3 no 0.016 0 0
1 150 LEU QD 18 no 100.0 100.0 0.106 0.106 0.000 12 1 no 0.000 0 0
1 159 LEU QD 16 no 100.0 100.0 5.366 5.366 0.000 16 0 no 0.000 0 0
1 168 TYR QE 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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