NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374123 |
1e7j   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e7j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 19.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.766
_Stereo_assign_list.Total_e_high_states 33.882
_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 LYS QB 12 yes 100.0 56.8 0.203 0.358 0.154 5 0 no 0.587 0 1
1 13 MET QB 17 no 40.0 97.9 0.091 0.093 0.002 2 0 no 0.139 0 0
1 14 LEU QB 21 yes 100.0 100.0 0.610 0.610 0.000 1 0 no 0.000 0 0
1 17 ASN QD 11 no 100.0 93.1 0.529 0.568 0.039 5 0 no 0.230 0 0
1 27 ASN QD 7 no 100.0 87.3 3.369 3.861 0.492 9 0 yes 0.827 0 7
1 31 LYS QB 10 no 100.0 91.2 0.527 0.578 0.051 6 0 no 0.220 0 0
1 35 VAL QG 2 no 100.0 100.0 3.794 3.795 0.001 14 0 no 0.065 0 0
1 42 LEU QB 4 no 100.0 97.1 1.041 1.072 0.031 13 4 no 0.497 0 0
1 42 LEU QD 5 no 100.0 97.2 5.104 5.251 0.147 11 4 no 0.763 0 2
1 48 ASP QB 13 no 100.0 100.0 0.042 0.042 0.000 4 0 no 0.000 0 0
1 52 TRP QB 6 no 100.0 85.5 0.875 1.023 0.149 10 0 no 0.304 0 0
1 60 LYS QB 9 yes 100.0 83.2 0.706 0.848 0.142 6 0 no 0.434 0 0
1 62 ASP QB 20 no 40.0 99.8 0.300 0.301 0.001 1 0 no 0.085 0 0
1 63 TYR QB 3 no 100.0 100.0 1.056 1.057 0.000 13 0 no 0.038 0 0
1 64 ASP QB 8 no 100.0 59.4 0.369 0.621 0.252 8 0 no 0.454 0 0
1 67 VAL QG 1 no 100.0 90.4 7.480 8.277 0.798 25 0 yes 0.902 0 11
1 73 ASN QD 16 no 100.0 100.0 0.248 0.248 0.000 2 0 no 0.000 0 0
2 3 DA Q5' 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 DC Q5' 19 no 100.0 100.0 0.580 0.580 0.000 1 0 no 0.000 0 0
3 1 DG Q5' 14 yes 100.0 89.1 4.131 4.638 0.507 2 0 yes 1.017 1 8
3 7 DA Q5' 18 no 100.0 100.0 0.062 0.062 0.000 1 0 no 0.438 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 8:24:18 PM GMT (wattos1)