NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528301 |
2lkg   |
17991 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 15
_Stereo_assign_list.Total_e_low_states 0.021
_Stereo_assign_list.Total_e_high_states 11.455
_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 11 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 LEU QB 3 no 100.0 100.0 2.150 2.150 0.000 9 0 no 0.026 0 0
1 39 LEU QB 4 no 100.0 99.9 0.753 0.753 0.000 8 0 no 0.043 0 0
1 41 GLN QE 2 no 86.7 100.0 0.116 0.116 0.000 9 0 no 0.007 0 0
1 41 GLN QG 27 no 86.7 100.0 1.084 1.084 0.000 1 0 no 0.005 0 0
1 49 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ASN QD 17 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.010 0 0
1 60 CYS QB 11 no 46.7 99.7 0.113 0.114 0.000 5 0 no 0.046 0 0
1 69 LEU QB 10 no 100.0 99.2 0.138 0.139 0.001 5 0 no 0.051 0 0
1 70 VAL QG 16 no 100.0 100.0 0.677 0.677 0.000 3 0 no 0.003 0 0
1 72 TYR QB 15 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PRO QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 87 VAL QG 25 no 73.3 99.9 0.271 0.271 0.000 1 0 no 0.039 0 0
1 91 LEU QB 8 no 100.0 100.0 0.725 0.725 0.000 6 0 no 0.023 0 0
1 95 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 21 no 100.0 99.1 1.904 1.922 0.018 2 0 no 0.133 0 0
1 103 PRO QB 20 no 100.0 100.0 0.096 0.096 0.000 2 0 no 0.000 0 0
1 109 VAL QG 19 no 100.0 100.0 1.566 1.566 0.000 2 0 no 0.000 0 0
1 111 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 121 GLU QB 14 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.001 0 0
1 123 VAL QG 9 no 20.0 100.0 0.019 0.019 0.000 5 0 no 0.002 0 0
1 133 VAL QG 7 no 60.0 98.5 0.016 0.016 0.000 6 0 no 0.032 0 0
1 135 ASN QD 6 no 100.0 100.0 1.615 1.615 0.000 6 0 no 0.000 0 0
1 137 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 138 HIS QB 1 no 100.0 99.8 0.191 0.191 0.000 9 0 no 0.036 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 9:12:54 PM GMT (wattos1)