NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
488041 |
2kxq   |
16923 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxq
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 10
_Stereo_assign_list.Total_e_low_states 1.119
_Stereo_assign_list.Total_e_high_states 119.409
_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 1 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LEU QD 4 no 100.0 99.6 3.519 3.534 0.015 51 0 no 0.196 0 0
1 13 GLY QA 16 no 10.0 86.1 0.006 0.007 0.001 19 0 no 0.058 0 0
1 22 GLY QA 9 no 100.0 100.0 0.014 0.014 0.000 29 0 no 0.138 0 0
1 24 VAL QG 3 no 100.0 100.0 20.904 20.911 0.007 51 0 no 0.102 0 0
1 26 PHE QB 11 no 100.0 77.6 3.225 4.155 0.930 27 0 yes 1.140 3 10
1 27 LEU QD 6 no 100.0 100.0 15.166 15.167 0.001 45 3 no 0.041 0 0
1 32 GLY QA 18 no 100.0 100.0 0.000 0.000 0.000 13 3 no 0.017 0 0
1 33 VAL QG 14 no 100.0 99.7 8.717 8.745 0.028 21 0 no 0.200 0 0
1 41 VAL QG 5 no 100.0 99.7 5.489 5.507 0.019 49 0 no 0.136 0 0
1 45 LEU QD 20 no 90.0 99.8 1.389 1.392 0.002 9 0 no 0.118 0 0
1 53 LEU QD 13 no 100.0 100.0 3.151 3.153 0.001 21 0 no 0.045 0 0
1 54 GLY QA 17 no 10.0 100.0 0.004 0.004 0.000 14 0 no 0.000 0 0
1 56 LEU QD 2 no 100.0 99.6 5.869 5.894 0.025 58 0 no 0.180 0 0
1 59 GLY QA 10 no 100.0 100.0 0.013 0.013 0.000 27 0 no 0.137 0 0
1 68 GLY QA 12 no 100.0 95.0 0.136 0.143 0.007 22 0 no 0.131 0 0
1 70 VAL QG 7 no 100.0 99.2 6.535 6.589 0.054 44 0 no 0.217 0 0
1 72 PHE QB 19 no 100.0 100.0 0.732 0.732 0.000 10 0 no 0.000 0 0
1 73 VAL QG 1 no 100.0 100.0 41.345 41.355 0.011 92 0 no 0.126 0 0
1 82 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 87 LEU QD 8 no 100.0 99.1 2.056 2.074 0.018 29 0 no 0.239 0 0
2 1 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LEU QD 21 no 50.0 100.0 0.019 0.019 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 10:50:33 PM GMT (wattos1)