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 |
|
|
507516 |
2emv   |
10224 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2emv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 0.005
_Stereo_assign_list.Total_e_high_states 101.641
_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 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 11 LYS QB 18 no 100.0 100.0 0.479 0.479 0.000 10 0 no 0.011 0 0
1 11 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 PRO QB 26 no 100.0 100.0 0.887 0.887 0.000 6 0 no 0.000 0 0
1 12 PRO QG 12 no 100.0 100.0 1.408 1.408 0.000 14 0 no 0.007 0 0
1 13 TYR QB 3 no 100.0 100.0 7.928 7.929 0.000 26 9 no 0.021 0 0
1 14 GLU QG 15 no 100.0 99.9 2.534 2.536 0.002 13 2 no 0.059 0 0
1 15 CYS QB 5 no 100.0 100.0 2.698 2.698 0.000 24 7 no 0.006 0 0
1 16 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 18 CYS QB 21 no 100.0 100.0 2.300 2.300 0.000 9 1 no 0.007 0 0
1 19 GLY QA 19 no 100.0 99.9 1.898 1.899 0.002 10 3 no 0.059 0 0
1 20 LYS QB 10 no 100.0 100.0 0.773 0.773 0.000 17 5 no 0.000 0 0
1 20 LYS QD 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 20 LYS QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 PHE QB 2 no 100.0 100.0 4.230 4.230 0.000 28 12 no 0.045 0 0
1 23 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 16 no 100.0 100.0 2.670 2.670 0.000 11 5 no 0.007 0 0
1 25 ASN QB 22 no 100.0 100.0 0.473 0.473 0.000 9 2 no 0.000 0 0
1 25 ASN QD 8 no 100.0 100.0 2.982 2.982 0.000 20 8 no 0.010 0 0
1 27 GLN QB 9 no 100.0 100.0 1.010 1.010 0.000 18 6 no 0.003 0 0
1 27 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 27 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.014 0 0
1 28 LEU QB 4 no 100.0 100.0 2.233 2.233 0.000 25 11 no 0.008 0 0
1 28 LEU QD 1 no 100.0 100.0 37.115 37.115 0.000 52 18 no 0.006 0 0
1 29 ILE QG 11 no 100.0 100.0 3.930 3.930 0.000 15 4 no 0.006 0 0
1 30 VAL QG 6 no 100.0 100.0 16.527 16.527 0.000 21 1 no 0.000 0 0
1 31 HIS QB 13 no 100.0 100.0 2.000 2.000 0.000 14 2 no 0.010 0 0
1 32 GLN QB 7 no 100.0 100.0 3.868 3.868 0.000 20 4 no 0.007 0 0
1 32 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QG 20 no 100.0 100.0 1.195 1.195 0.000 9 0 no 0.011 0 0
1 35 HIS QB 17 no 100.0 100.0 2.500 2.500 0.000 10 0 no 0.009 0 0
1 38 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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