NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382922 |
1jrj   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jrj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 36
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 23.819
_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 19 VAL QG 12 no 100.0 100.0 1.530 1.530 0.000 5 0 no 0.000 0 0
1 22 PHE QB 5 no 100.0 100.0 0.301 0.301 0.000 9 0 no 0.000 0 0
1 24 GLU QB 10 no 2.8 7.5 0.000 0.000 0.000 6 0 no 0.026 0 0
1 25 TRP QB 4 no 100.0 100.0 0.260 0.260 0.000 10 1 no 0.001 0 0
1 26 LEU QB 23 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.000 0 0
1 26 LEU QD 3 no 100.0 100.0 6.661 6.661 0.000 12 3 no 0.000 0 0
1 28 ASN QB 11 no 63.9 99.9 1.927 1.928 0.001 6 2 no 0.065 0 0
1 28 ASN QD 22 no 100.0 100.0 0.656 0.656 0.000 1 0 no 0.000 0 0
1 29 GLY QA 16 no 11.1 100.0 0.139 0.139 0.000 3 1 no 0.000 0 0
1 30 GLY QA 1 no 100.0 100.0 4.222 4.223 0.000 17 6 no 0.027 0 0
1 31 PRO QB 13 no 100.0 100.0 1.473 1.473 0.000 5 3 no 0.012 0 0
1 31 PRO QD 2 no 100.0 100.0 0.934 0.934 0.000 16 8 no 0.042 0 0
1 31 PRO QG 20 no 100.0 100.0 0.409 0.409 0.000 2 0 no 0.004 0 0
1 32 SER QB 19 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 33 SER QB 7 no 25.0 99.4 0.076 0.077 0.000 9 3 no 0.036 0 0
1 34 GLY QA 14 no 63.9 19.8 0.000 0.002 0.002 4 0 no 0.054 0 0
1 36 PRO QB 17 no 100.0 99.9 0.175 0.175 0.000 3 3 no 0.038 0 0
1 36 PRO QD 24 no 100.0 100.0 0.140 0.140 0.000 1 1 no 0.000 0 0
1 37 PRO QB 6 no 100.0 100.0 1.301 1.301 0.000 9 2 no 0.026 0 0
1 37 PRO QD 8 no 100.0 100.0 2.099 2.099 0.000 8 3 no 0.038 0 0
1 37 PRO QG 18 no 100.0 100.0 0.113 0.113 0.000 2 0 no 0.000 0 0
1 38 PRO QB 15 no 100.0 99.9 0.480 0.480 0.001 3 1 no 0.039 0 0
1 38 PRO QD 9 no 100.0 100.0 0.878 0.878 0.000 7 3 no 0.026 0 0
1 38 PRO QG 21 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0
stop_
save_
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