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 |
|
|
551218 |
2lwe   |
18623 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 24.0
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 44.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.742
_Stereo_assign_list.Total_e_high_states 156.842
_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 10 LEU QD 12 yes 100.0 98.9 0.797 0.806 0.009 12 5 no 0.363 0 0
1 13 TYR QD 22 no 100.0 98.3 8.537 8.688 0.151 7 3 no 0.454 0 0
1 13 TYR QE 20 no 100.0 97.9 12.654 12.923 0.269 7 2 no 0.926 0 3
1 15 LEU QD 15 no 95.0 67.5 0.369 0.547 0.178 9 3 no 0.792 0 5
1 16 LEU QD 5 no 55.0 8.8 0.213 2.408 2.195 17 9 yes 2.191 17 31
1 17 LEU QD 2 no 75.0 31.1 0.930 2.991 2.061 22 12 yes 1.842 8 27
1 20 LEU QD 11 no 85.0 79.5 6.115 7.692 1.577 13 6 yes 1.821 6 13
1 24 PHE QD 19 no 100.0 99.9 17.351 17.368 0.018 7 2 no 0.164 0 0
1 24 PHE QE 21 no 100.0 100.0 28.020 28.021 0.001 7 3 no 0.071 0 0
1 37 LEU QD 10 no 95.0 93.0 5.445 5.854 0.409 13 6 no 0.968 0 4
1 41 LEU QD 14 yes 90.0 72.6 0.345 0.475 0.130 9 3 no 0.712 0 5
1 50 LEU QD 18 no 100.0 100.0 0.553 0.553 0.000 7 1 no 0.073 0 0
1 57 GLY QA 16 yes 100.0 100.0 0.399 0.399 0.000 8 1 no 0.000 0 0
1 61 GLY QA 8 no 100.0 99.6 1.442 1.448 0.005 14 0 no 0.181 0 0
1 65 LEU QD 7 yes 85.0 37.4 2.177 5.821 3.644 15 7 yes 2.702 36 47
1 66 VAL QG 3 no 45.0 9.8 0.156 1.583 1.428 20 5 yes 1.587 12 25
1 69 LEU QD 9 no 60.0 9.4 0.229 2.437 2.208 14 6 yes 2.302 25 41
1 70 LEU QD 1 yes 75.0 40.7 0.105 0.257 0.152 25 7 no 0.604 0 1
1 81 LEU QD 6 no 45.0 1.6 0.032 2.031 1.999 15 6 yes 1.853 18 31
1 83 LEU QD 25 no 40.0 3.5 0.093 2.674 2.581 5 3 yes 2.267 16 38
1 85 LEU QD 4 no 50.0 24.6 0.421 1.714 1.293 18 3 yes 1.661 7 42
1 92 PHE QD 24 no 100.0 95.6 18.053 18.887 0.835 6 3 yes 1.394 5 22
1 92 PHE QE 23 no 100.0 96.6 20.753 21.477 0.724 6 3 no 0.000 0 0
1 95 LEU QD 13 no 75.0 82.5 7.551 9.147 1.596 11 5 yes 1.965 10 17
1 98 VAL QG 17 yes 90.0 56.4 0.362 0.641 0.280 7 1 no 0.926 0 10
stop_
save_
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