NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
525746 |
2lkw   |
18014 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 17.097
_Stereo_assign_list.Total_e_high_states 35.249
_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 GLN QB 19 no 100.0 89.0 0.478 0.537 0.059 5 0 no 0.295 0 0
1 4 ARG QB 15 no 30.0 0.5 0.018 3.941 3.923 6 0 yes 1.989 10 10
1 5 HIS QB 18 no 100.0 85.7 1.372 1.600 0.228 5 0 no 0.399 0 0
1 6 SER QB 20 no 100.0 89.6 0.937 1.046 0.109 3 0 no 0.406 0 0
1 7 ILE QG 17 no 100.0 85.4 1.161 1.360 0.199 5 0 no 0.455 0 0
1 8 VAL QG 7 no 100.0 84.1 0.693 0.824 0.131 8 0 no 0.582 0 1
1 9 GLN QB 13 no 100.0 99.7 0.330 0.331 0.001 7 1 no 0.043 0 0
1 10 PRO QB 4 yes 100.0 35.7 0.122 0.340 0.219 9 5 no 0.476 0 0
1 10 PRO QD 3 no 100.0 58.8 0.466 0.792 0.326 9 5 no 0.028 0 0
1 11 PRO QB 8 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 11 PRO QD 2 no 100.0 5.7 0.013 0.225 0.212 9 3 no 0.476 0 0
1 13 PRO QB 12 no 100.0 62.8 1.543 2.456 0.912 8 4 yes 0.656 0 10
1 13 PRO QD 1 yes 100.0 66.9 1.828 2.733 0.905 10 4 yes 0.803 0 20
1 14 PRO QB 11 no 100.0 87.3 1.595 1.827 0.232 8 4 yes 0.704 0 10
1 14 PRO QD 10 no 100.0 4.9 0.211 4.325 4.114 8 4 yes 1.977 10 10
1 15 PRO QB 14 no 100.0 70.8 1.836 2.593 0.757 7 3 yes 0.660 0 10
1 15 PRO QD 9 yes 100.0 68.4 1.484 2.170 0.686 8 3 yes 0.812 0 10
1 16 ASN QD 22 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.189 0 0
1 18 PHE QB 6 no 90.0 47.9 1.575 3.287 1.712 8 0 yes 1.553 10 10
1 19 VAL QG 5 no 100.0 67.0 1.930 2.881 0.951 8 0 yes 0.752 0 12
1 20 GLU QB 16 no 70.0 50.0 0.275 0.550 0.275 5 0 no 0.712 0 4
1 21 ILE QG 21 no 100.0 20.2 0.286 1.415 1.129 2 0 yes 1.063 10 10
stop_
save_
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