NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408089 |
1ysm   |
6498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ysm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 3.166
_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 4 VAL QG 30 no 100.0 100.0 0.189 0.189 0.000 4 1 no 0.000 0 0
1 5 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 5 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 8 LEU QB 10 no 100.0 99.8 0.790 0.791 0.001 15 8 no 0.084 0 0
1 8 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 25 16 no 0.000 0 0
1 9 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 LEU QB 11 no 80.0 100.0 0.204 0.204 0.000 14 6 no 0.000 0 0
1 12 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 21 6 no 0.000 0 0
1 15 VAL QG 4 no 35.0 100.0 0.009 0.009 0.000 22 8 no 0.000 0 0
1 17 VAL QG 3 no 30.0 100.0 0.007 0.007 0.000 22 2 no 0.000 0 0
1 18 LEU QB 19 no 55.0 100.0 0.409 0.409 0.000 9 3 no 0.016 0 0
1 18 LEU QD 1 no 70.0 100.0 0.028 0.028 0.000 28 6 no 0.000 0 0
1 19 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 19 LEU QD 6 no 10.0 100.0 0.011 0.011 0.000 20 7 no 0.000 0 0
1 21 LYS QB 20 no 100.0 100.0 0.009 0.009 0.000 9 4 no 0.000 0 0
1 24 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0
1 26 ARG QB 12 no 35.0 99.7 0.200 0.201 0.001 12 0 no 0.053 0 0
1 27 LEU QB 14 no 100.0 99.8 0.513 0.514 0.001 12 5 no 0.069 0 0
1 27 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.000 0 0
1 29 ASP QB 17 no 100.0 98.9 0.000 0.000 0.000 10 0 no 0.029 0 0
1 31 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 31 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 34 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 41 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 42 LEU QB 16 no 100.0 99.8 0.791 0.792 0.001 11 9 no 0.084 0 0
1 42 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 17 6 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 1:30:23 PM GMT (wattos1)