NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431008 |
2jp9   |
15532 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jp9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 58.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.274
_Stereo_assign_list.Total_e_high_states 5.274
_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
3 24 LEU QB 17 no 100.0 0.0 0.000 0.410 0.410 2 0 yes 0.899 0 16
3 25 GLN QB 16 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.482 0 0
3 26 MET QB 15 no 100.0 0.0 0.000 0.236 0.236 2 0 yes 1.153 1 5
3 27 HIS QB 14 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.189 0 0
3 28 SER QB 13 no 100.0 0.0 0.000 0.758 0.758 2 0 yes 1.224 5 18
3 54 LEU QB 12 no 100.0 0.0 0.000 0.311 0.311 2 0 yes 0.761 0 10
3 55 LYS QB 11 no 100.0 0.0 0.000 0.213 0.213 2 0 yes 1.034 1 7
3 56 ARG QB 10 no 100.0 0.0 0.000 0.245 0.245 2 0 yes 1.069 2 6
3 57 HIS QB 9 no 100.0 0.0 0.000 0.052 0.052 2 0 no 0.490 0 0
3 58 GLN QB 8 no 100.0 0.0 0.000 0.762 0.762 2 0 yes 1.156 8 16
3 82 LEU QB 7 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.326 0 0
3 83 LYS QB 6 no 100.0 0.0 0.000 0.175 0.175 2 0 no 0.619 0 5
3 85 HIS QB 5 no 100.0 0.0 0.000 0.367 0.367 2 0 yes 0.751 0 17
3 112 LEU QB 4 no 100.0 0.0 0.000 0.300 0.300 2 0 yes 0.622 0 18
3 114 ARG QB 3 no 100.0 0.0 0.000 0.064 0.064 2 0 no 0.452 0 0
3 115 HIS QB 2 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.235 0 0
3 116 HIS QB 1 no 100.0 0.0 0.000 1.305 1.305 2 0 yes 1.270 17 20
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 4:15:56 PM GMT (wattos1)