NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
369696 |
1beg   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1beg
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 1
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 0.590
_Stereo_assign_list.Total_e_high_states 5.920
_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 CYS QB 14 no 100.0 96.3 0.064 0.067 0.002 10 1 no 0.105 0 0
1 7 GLN QB 9 no 100.0 99.8 0.351 0.352 0.001 12 1 no 0.048 0 0
1 12 TYR QB 13 no 66.7 100.0 0.006 0.006 0.000 10 0 no 0.000 0 0
1 15 LEU QD 21 no 16.7 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 16 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 21 ASP QB 12 no 100.0 99.9 1.755 1.756 0.001 10 0 no 0.058 0 0
1 24 PHE QB 10 no 94.4 99.7 0.237 0.237 0.001 11 0 no 0.065 0 0
1 27 CYS QB 18 no 83.3 62.5 0.013 0.020 0.008 9 0 no 0.546 0 1
1 30 ASP QB 17 no 83.3 98.5 0.034 0.035 0.001 9 0 no 0.098 0 0
1 32 GLY QA 22 no 50.0 80.6 0.002 0.002 0.000 4 0 no 0.056 0 0
1 33 TYR QB 16 no 5.6 88.7 0.018 0.020 0.002 9 0 no 0.087 0 0
1 41 LEU QD 11 no 27.8 100.0 0.010 0.010 0.000 10 0 no 0.000 0 0
1 42 PRO QD 20 no 50.0 100.0 0.009 0.009 0.000 5 0 no 0.007 0 0
1 47 TYR QB 7 no 27.8 100.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 LEU QB 15 no 100.0 99.6 0.202 0.203 0.001 9 0 no 0.066 0 0
1 50 MET QB 2 no 66.7 4.6 0.019 0.406 0.387 15 0 yes 0.953 0 10
1 60 ILE QG 1 no 100.0 87.6 1.271 1.451 0.180 23 2 no 0.779 0 5
1 64 VAL QG 5 no 100.0 100.0 0.087 0.087 0.000 14 0 no 0.000 0 0
1 69 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.073 0 0
1 85 TYR QB 6 no 100.0 99.8 1.096 1.098 0.003 13 0 no 0.062 0 0
1 87 TYR QB 4 no 72.2 99.9 0.149 0.149 0.000 14 0 no 0.032 0 0
1 91 PHE QB 3 no 94.4 0.0 0.000 0.002 0.002 15 2 no 0.068 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, April 26, 2024 10:23:58 AM GMT (wattos1)