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 |
|
|
447949 |
2leu   |
4507 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2leu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.052
_Stereo_assign_list.Total_e_high_states 2.769
_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 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.025 0 0
1 3 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.019 0 0
1 4 GLY QA 17 no 11.1 21.5 0.004 0.020 0.015 6 1 no 0.501 0 1
1 5 ASN QB 11 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 ASN QD 21 no 100.0 100.0 0.040 0.040 0.000 5 4 no 0.479 0 0
1 6 GLY QA 16 no 11.1 4.2 0.001 0.015 0.014 6 1 no 0.501 0 1
1 12 SER QB 15 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 13 GLY QA 24 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.180 0 0
1 15 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 VAL QG 1 yes 100.0 100.0 1.178 1.178 0.000 18 0 no 0.000 0 0
1 17 ASN QB 2 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.006 0 0
1 17 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 18 TRP QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 25 GLY QA 7 no 100.0 100.0 1.488 1.488 0.000 10 3 no 0.055 0 0
1 26 VAL QG 3 no 100.0 100.0 0.000 0.000 0.000 15 1 no 0.062 0 0
1 27 HIS QB 10 no 44.4 46.6 0.004 0.009 0.005 8 2 no 0.137 0 0
1 28 ARG QG 19 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 29 LEU QB 12 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.147 0 0
1 31 ASN QB 5 no 100.0 76.9 0.001 0.001 0.000 13 5 no 0.121 0 0
1 31 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 33 GLY QA 23 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.128 0 0
1 34 ASN QB 8 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.099 0 0
1 34 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PHE QB 9 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.222 0 0
1 37 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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