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 |
|
|
554750 |
2lx6   |
18661 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lx6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 48.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 116.433
_Stereo_assign_list.Total_e_high_states 157.323
_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 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 PHE QB 9 no 100.0 8.6 1.050 12.260 11.210 4 0 yes 2.803 30 30
1 5 GLY QA 13 yes 100.0 59.5 0.335 0.564 0.229 3 0 no 0.482 0 0
1 6 GLN QB 10 no 100.0 58.1 1.337 2.301 0.964 4 1 yes 0.863 0 22
1 6 GLN QG 15 no 100.0 49.9 1.409 2.823 1.414 3 1 yes 1.058 8 30
1 7 PRO QB 23 no 100.0 100.0 0.286 0.286 0.000 1 0 no 0.000 0 0
1 7 PRO QD 19 no 100.0 86.0 0.089 0.103 0.014 2 0 no 0.350 0 0
1 7 PRO QG 22 no 100.0 50.5 6.527 12.922 6.395 1 0 yes 2.623 15 15
1 8 GLU QB 5 no 100.0 100.0 1.430 1.430 0.000 5 0 no 0.000 0 0
1 8 GLU QG 8 no 100.0 3.7 0.003 0.083 0.080 4 0 no 0.388 0 0
1 10 VAL QG 18 no 100.0 100.0 0.109 0.109 0.000 2 0 no 0.000 0 0
1 11 ASN QB 6 no 100.0 81.3 6.831 8.404 1.573 5 2 yes 1.273 15 45
1 11 ASN QD 11 yes 100.0 8.2 3.001 36.612 33.611 4 4 yes 3.435 30 30
1 12 PRO QD 17 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.089 0 0
1 13 LEU QB 12 no 100.0 68.0 0.577 0.849 0.272 3 0 yes 0.529 0 15
1 13 LEU QD 21 no 100.0 100.0 0.601 0.601 0.000 1 0 no 0.000 0 0
1 14 GLY QA 3 no 100.0 16.1 7.142 44.251 37.110 7 2 yes 4.198 30 47
1 15 ARG QB 7 yes 100.0 73.1 1.084 1.483 0.400 4 0 yes 0.640 0 15
1 15 ARG QD 14 no 100.0 0.5 0.071 15.168 15.097 3 1 yes 2.835 30 30
1 15 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 GLU QB 1 no 100.0 51.3 7.186 14.005 6.820 7 0 yes 2.117 44 45
1 17 ILE QG 20 no 100.0 55.0 0.087 0.159 0.071 1 0 no 0.276 0 0
1 18 GLN QB 2 no 100.0 59.7 0.361 0.605 0.244 7 2 no 0.426 0 0
1 18 GLN QE 4 no 100.0 59.8 1.375 2.299 0.924 6 2 yes 0.844 0 20
1 19 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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