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 |
|
|
444867 |
2kio   |
16284 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kio
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_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 0.883
_Stereo_assign_list.Total_e_high_states 28.131
_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 GLU QB 22 no 35.0 1.6 0.000 0.016 0.016 2 0 no 0.206 0 0
1 3 LEU QD 18 no 65.0 80.8 0.040 0.050 0.010 3 0 no 0.251 0 0
1 4 ASP QB 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 5 VAL QG 23 no 55.0 99.5 0.071 0.072 0.000 2 1 no 0.050 0 0
1 6 PRO QB 21 no 5.0 1.2 0.000 0.000 0.000 2 0 no 0.024 0 0
1 6 PRO QG 26 no 5.0 24.4 0.000 0.000 0.000 1 0 no 0.086 0 0
1 7 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 VAL QG 13 no 100.0 99.6 7.341 7.372 0.032 17 1 no 0.259 0 0
1 12 LEU QB 5 no 100.0 92.2 0.657 0.712 0.055 21 3 no 0.224 0 0
1 12 LEU QD 15 no 100.0 99.7 5.622 5.638 0.016 12 2 no 0.202 0 0
1 13 ILE QG 4 no 100.0 89.8 0.187 0.208 0.021 22 1 no 0.179 0 0
1 14 GLN QB 8 no 100.0 96.8 1.519 1.569 0.050 19 2 no 0.192 0 0
1 15 GLN QB 7 no 100.0 90.4 0.490 0.542 0.052 20 2 no 0.176 0 0
1 18 SER QB 14 no 100.0 80.6 0.253 0.314 0.061 14 0 no 0.281 0 0
1 19 ILE QG 3 no 100.0 86.4 0.626 0.724 0.099 23 2 no 0.367 0 0
1 21 ARG QG 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 1 no 100.0 92.5 2.072 2.239 0.167 30 5 no 0.367 0 0
1 22 LEU QD 9 no 100.0 90.8 1.731 1.908 0.176 19 4 no 0.367 0 0
1 23 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 25 HIS QB 6 no 100.0 100.0 1.830 1.830 0.000 21 4 no 0.032 0 0
1 26 TYR QB 11 no 90.0 95.5 0.482 0.505 0.023 18 8 no 0.214 0 0
1 27 ILE QG 2 no 85.0 97.2 0.618 0.636 0.018 26 4 no 0.214 0 0
1 29 TRP QB 19 no 10.0 91.1 0.008 0.009 0.001 2 0 no 0.071 0 0
1 30 CYS QB 12 no 100.0 99.9 0.910 0.910 0.001 17 1 no 0.052 0 0
1 33 TRP QB 10 no 100.0 97.1 2.792 2.876 0.085 18 1 no 0.291 0 0
stop_
save_
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