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 |
|
|
468449 |
2a36   |
5925 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2a36
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 10
_Stereo_assign_list.Total_e_low_states 0.019
_Stereo_assign_list.Total_e_high_states 3.925
_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 9 PHE QB 5 no 100.0 98.8 0.462 0.467 0.006 17 0 no 0.140 0 0
1 15 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QB 16 no 10.0 99.9 0.214 0.214 0.000 6 0 no 0.047 0 0
1 17 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 18 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 20 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QB 22 no 70.0 99.9 0.515 0.515 0.000 3 0 no 0.069 0 0
1 23 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 23 GLN QE 9 no 60.0 100.0 0.050 0.050 0.000 12 4 no 0.000 0 0
1 25 LEU QD 1 no 90.0 100.0 0.180 0.180 0.000 40 4 no 0.023 0 0
1 28 LEU QB 21 no 70.0 99.9 0.023 0.023 0.000 4 0 no 0.016 0 0
1 28 LEU QD 13 no 20.0 99.0 0.000 0.000 0.000 7 0 no 0.006 0 0
1 29 ASN QD 10 no 100.0 98.4 0.455 0.463 0.008 11 1 no 0.149 0 0
1 31 GLU QB 19 no 50.0 100.0 0.030 0.030 0.000 5 1 no 0.000 0 0
1 34 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 35 ASN QD 12 no 70.0 100.0 0.158 0.158 0.000 8 4 no 0.000 0 0
1 36 TRP QB 6 no 100.0 100.0 0.018 0.018 0.000 17 4 no 0.000 0 0
1 37 TYR QB 8 no 100.0 100.0 0.002 0.002 0.000 13 0 no 0.131 0 0
1 41 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LEU QD 2 no 90.0 99.9 1.679 1.681 0.002 27 8 no 0.077 0 0
1 42 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 3 no 10.0 100.0 0.060 0.060 0.000 26 6 no 0.001 0 0
1 49 PRO QB 4 no 80.0 95.6 0.059 0.062 0.003 17 0 no 0.091 0 0
1 51 ASN QD 15 no 30.0 100.0 0.002 0.002 0.000 6 0 no 0.000 0 0
stop_
save_
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