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 |
|
|
581780 |
2mf3   |
19535 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mf3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 0.002
_Stereo_assign_list.Total_e_high_states 59.702
_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 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 CYS QB 13 no 100.0 100.0 1.841 1.841 0.000 9 2 no 0.002 0 0
1 5 MET QB 12 no 100.0 100.0 1.316 1.316 0.000 10 0 no 0.000 0 0
1 5 MET QG 8 no 100.0 100.0 1.758 1.758 0.000 12 2 no 0.004 0 0
1 7 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 8 GLY QA 27 no 100.0 100.0 3.021 3.021 0.000 5 2 no 0.004 0 0
1 10 VAL QG 1 no 100.0 100.0 1.801 1.801 0.000 20 6 no 0.003 0 0
1 11 CYS QB 21 no 100.0 100.0 0.598 0.598 0.000 7 0 no 0.003 0 0
1 12 TYR QB 25 no 100.0 100.0 0.603 0.603 0.000 6 0 no 0.004 0 0
1 13 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 HIS QB 20 no 100.0 100.0 1.019 1.019 0.000 7 0 no 0.000 0 0
1 15 ASN QD 43 no 100.0 100.0 0.782 0.782 0.000 2 0 no 0.001 0 0
1 17 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 18 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 CYS QB 4 no 100.0 100.0 3.977 3.978 0.001 16 6 no 0.028 0 0
1 20 CYS QB 19 no 100.0 100.0 1.375 1.375 0.000 7 0 no 0.003 0 0
1 21 GLY QA 10 no 100.0 100.0 1.368 1.368 0.000 11 2 no 0.002 0 0
1 22 SER QB 6 no 100.0 100.0 3.791 3.791 0.000 14 2 no 0.007 0 0
1 23 CYS QB 15 no 100.0 100.0 1.879 1.879 0.000 8 0 no 0.006 0 0
1 24 LEU QB 7 no 100.0 100.0 3.843 3.843 0.000 13 5 no 0.006 0 0
1 24 LEU QD 2 no 100.0 100.0 15.099 15.099 0.000 18 9 no 0.017 0 0
1 25 CYS QB 23 no 100.0 100.0 2.214 2.214 0.000 6 0 no 0.003 0 0
1 30 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 32 ARG QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 PRO QB 41 no 100.0 100.0 0.522 0.522 0.000 2 0 no 0.000 0 0
1 33 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 TRP QB 22 no 100.0 100.0 0.312 0.312 0.000 6 0 no 0.004 0 0
1 35 GLU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 MET QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 MET QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 39 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 40 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 CYS QB 11 no 100.0 100.0 1.081 1.081 0.000 10 0 no 0.000 0 0
1 42 MET QB 9 no 100.0 100.0 3.476 3.476 0.000 12 3 no 0.005 0 0
1 42 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 43 CYS QB 3 no 100.0 100.0 5.773 5.773 0.000 17 5 no 0.010 0 0
1 44 GLY QA 5 no 100.0 100.0 2.249 2.250 0.001 15 6 no 0.034 0 0
1 45 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
stop_
save_
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