NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485714 |
2k7v   |
15931 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k7v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 33.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 52.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 525.937
_Stereo_assign_list.Total_e_high_states 588.783
_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 40 MET QB 21 no 60.0 4.1 0.026 0.638 0.612 1 1 yes 1.782 5 10
1 41 GLU QB 14 yes 90.0 63.1 0.113 0.179 0.066 2 2 no 0.067 0 0
1 43 PRO QB 13 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 PRO QG 12 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 ASN QB 4 no 70.0 8.9 0.007 0.078 0.071 8 8 no 0.395 0 0
1 61 VAL QG 2 no 90.0 12.4 2.823 22.724 19.901 10 9 yes 4.587 36 40
2 41 GLU QB 9 no 55.0 1.1 0.072 6.851 6.779 3 3 yes 1.600 20 22
2 42 VAL QG 6 yes 100.0 23.0 18.475 80.165 61.690 4 0 yes 6.324 80 80
2 43 PRO QB 7 yes 100.0 8.3 8.347 100.659 92.312 4 3 yes 9.608 40 40
2 45 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 45 PRO QD 17 no 100.0 100.0 0.087 0.087 0.000 1 0 no 0.000 0 0
2 45 PRO QG 11 yes 100.0 100.0 0.878 0.878 0.000 2 2 no 0.000 0 0
2 49 VAL QG 8 yes 100.0 38.1 12.315 32.353 20.039 3 2 yes 4.534 33 49
2 50 VAL QG 10 yes 100.0 71.9 3.881 5.400 1.519 2 2 yes 1.400 12 29
2 56 ASN QB 3 no 100.0 87.8 0.562 0.640 0.078 8 8 no 0.395 0 0
2 61 VAL QG 1 yes 100.0 11.7 4.198 35.728 31.530 11 9 yes 5.782 53 64
2 70 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 71 GLU QB 18 no 40.0 1.5 0.009 0.647 0.638 1 1 yes 1.793 5 10
2 71 GLU QG 15 no 70.0 9.9 9.736 98.471 88.735 1 0 yes 13.064 20 20
2 72 VAL QG 5 no 45.0 0.6 1.316 203.284 201.968 6 0 yes 10.372 117 119
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 3:44:52 AM GMT (wattos1)