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 |
|
|
639313 |
6duu   |
30483 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6duu
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 10
_Stereo_assign_list.Total_e_low_states 0.211
_Stereo_assign_list.Total_e_high_states 25.807
_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 PHE QB 4 no 100.0 100.0 0.387 0.387 0.000 7 4 no 0.000 0 0
1 1 PHE QE 16 no 100.0 100.0 0.351 0.351 0.000 4 4 no 0.000 0 0
1 2 LEU QB 12 no 80.0 86.8 1.004 1.156 0.152 5 3 no 0.964 0 3
1 2 LEU QD 6 no 100.0 100.0 2.157 2.157 0.000 7 7 no 0.000 0 0
1 3 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 PRO QD 13 no 80.0 100.0 0.024 0.024 0.000 5 4 no 0.000 0 0
1 3 PRO QG 23 no 90.0 98.4 0.323 0.329 0.005 2 0 no 0.101 0 0
1 6 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASN QB 1 no 100.0 99.9 2.549 2.553 0.003 14 5 no 0.105 0 0
1 7 ASN QD 19 no 100.0 100.0 0.134 0.134 0.000 3 3 no 0.000 0 0
1 8 LEU QB 11 no 100.0 99.9 3.121 3.124 0.003 5 3 no 0.105 0 0
1 8 LEU QD 2 no 100.0 98.3 1.991 2.026 0.035 12 6 no 0.194 0 0
1 9 LYS QB 15 no 100.0 99.9 1.588 1.589 0.001 4 1 no 0.086 0 0
1 9 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QE 5 no 100.0 100.0 1.761 1.761 0.000 7 6 no 0.025 0 0
1 11 LEU QB 18 no 80.0 100.0 0.611 0.611 0.000 3 0 no 0.000 0 0
1 14 LEU QB 14 no 100.0 100.0 0.095 0.095 0.000 4 1 no 0.000 0 0
1 14 LEU QD 8 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 16 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LYS QD 10 no 100.0 100.0 2.925 2.926 0.001 5 2 no 0.058 0 0
1 16 LYS QE 9 no 100.0 100.0 0.931 0.931 0.000 5 2 no 0.033 0 0
1 17 LYS QB 7 no 10.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 17 LYS QD 21 no 100.0 100.0 1.290 1.290 0.000 2 0 no 0.000 0 0
1 17 LYS QE 20 no 100.0 100.0 0.675 0.676 0.000 2 0 no 0.042 0 0
1 17 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LEU QB 3 no 100.0 99.8 3.594 3.603 0.009 7 1 no 0.167 0 0
1 19 LEU QD 24 no 100.0 100.0 0.079 0.079 0.000 2 1 no 0.000 0 0
stop_
save_
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