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 |
|
|
376207 |
1ffj   |
4815 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ffj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.650
_Stereo_assign_list.Total_e_high_states 26.221
_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 3 CYS QB 10 no 75.0 100.0 0.056 0.056 0.000 6 2 no 0.000 0 0
1 4 LYS QB 14 no 100.0 100.0 0.884 0.884 0.000 5 0 no 0.000 0 0
1 5 LYS QB 13 no 100.0 100.0 0.363 0.363 0.000 5 0 no 0.000 0 0
1 5 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 9 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.084 0 0
1 9 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 PHE QB 22 no 100.0 100.0 0.499 0.499 0.000 4 0 no 0.000 0 0
1 11 SER QB 21 no 100.0 100.0 0.245 0.245 0.000 4 0 no 0.010 0 0
1 14 CYS QB 36 no 100.0 100.0 0.315 0.315 0.000 2 0 no 0.000 0 0
1 15 PRO QB 35 no 100.0 100.0 0.021 0.021 0.000 2 0 no 0.000 0 0
1 15 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QB 20 no 100.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 20 LEU QB 33 no 100.0 100.0 1.026 1.026 0.000 2 0 no 0.033 0 0
1 21 CYS QB 4 no 90.0 100.0 0.085 0.085 0.000 7 0 no 0.012 0 0
1 22 TYR QB 2 no 100.0 100.0 0.985 0.985 0.000 9 0 no 0.053 0 0
1 24 MET QB 8 no 100.0 100.0 0.306 0.306 0.000 6 0 no 0.000 0 0
1 26 MET QB 3 no 100.0 100.0 0.301 0.301 0.000 8 0 no 0.018 0 0
1 31 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QD 32 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 23 no 95.0 99.0 0.201 0.203 0.002 4 2 no 0.071 0 0
1 37 GLY QA 31 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 CYS QB 18 no 100.0 99.5 0.032 0.032 0.000 4 0 no 0.057 0 0
1 42 CYS QB 30 no 80.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 43 PRO QB 29 no 100.0 100.0 0.186 0.186 0.000 2 0 no 0.004 0 0
1 43 PRO QD 28 no 100.0 100.0 0.130 0.130 0.000 2 0 no 0.000 0 0
1 44 LYS QB 17 no 60.0 97.2 0.004 0.004 0.000 4 0 no 0.035 0 0
1 45 SER QB 16 no 100.0 100.0 0.873 0.873 0.000 4 0 no 0.007 0 0
1 46 SER QB 12 no 100.0 100.0 0.717 0.717 0.000 5 0 no 0.000 0 0
1 47 LEU QB 25 no 100.0 99.3 0.270 0.272 0.002 3 0 no 0.062 0 0
1 48 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 TYR QB 11 no 90.0 60.6 0.018 0.029 0.012 5 0 no 0.168 0 0
1 53 CYS QB 7 no 100.0 100.0 0.439 0.439 0.000 6 0 no 0.000 0 0
1 54 CYS QB 6 no 100.0 100.0 0.197 0.197 0.000 6 0 no 0.000 0 0
1 57 ASP QB 15 no 100.0 100.0 0.076 0.076 0.000 4 0 no 0.000 0 0
1 59 CYS QB 5 no 100.0 99.9 1.223 1.225 0.001 6 0 no 0.048 0 0
1 60 ASN QB 27 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.000 0 0
1 60 ASN QD 1 no 100.0 96.2 16.061 16.692 0.631 18 5 yes 0.622 0 25
stop_
save_
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