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 |
|
|
543265 |
2lfy   |
17787 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 81.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 54.910
_Stereo_assign_list.Total_e_high_states 153.609
_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 DG Q2' 13 no 100.0 42.6 2.554 5.991 3.437 9 0 yes 1.649 1 1
1 2 DT Q2' 11 no 100.0 76.4 6.841 8.954 2.113 10 0 yes 0.964 0 2
1 3 DG Q2' 12 no 100.0 39.3 2.812 7.159 4.347 9 0 yes 1.527 1 4
1 4 DC Q2' 1 no 100.0 81.3 10.779 13.265 2.486 13 0 yes 0.790 0 4
1 6 DT Q2' 10 no 100.0 33.3 1.462 4.390 2.928 10 0 yes 1.190 1 2
1 7 DG Q2' 3 no 100.0 51.5 4.271 8.297 4.025 12 0 yes 1.510 1 4
1 8 DT Q2' 18 no 100.0 66.7 1.370 2.053 0.683 7 0 yes 0.562 0 1
1 9 DT Q2' 20 no 100.0 92.2 1.155 1.253 0.098 5 0 no 0.213 0 0
1 10 DT Q2' 9 no 100.0 49.4 2.882 5.834 2.952 10 0 yes 1.406 1 2
2 1 DA Q2' 8 no 100.0 57.9 3.873 6.689 2.816 10 0 yes 0.938 0 4
2 2 DC Q2' 7 no 100.0 50.5 5.661 11.211 5.550 10 0 yes 1.659 2 3
2 3 DA Q2' 17 no 100.0 54.6 2.608 4.774 2.166 8 0 yes 0.888 0 2
2 4 DA Q2' 16 no 100.0 90.0 5.251 5.832 0.581 8 0 no 0.373 0 0
2 5 DA Q2' 2 no 100.0 86.4 4.917 5.693 0.776 12 0 no 0.454 0 0
2 6 DC Q2' 5 no 100.0 76.7 14.378 18.747 4.369 11 0 yes 1.359 2 3
2 7 DA Q2' 19 no 100.0 94.0 4.711 5.011 0.301 6 0 no 0.411 0 0
2 8 DA Q2' 15 no 100.0 58.3 3.570 6.127 2.557 8 0 yes 0.858 0 4
2 9 DG Q2' 14 no 100.0 10.5 0.258 2.451 2.193 8 0 yes 1.255 1 1
2 10 DC Q2' 6 no 100.0 62.2 8.167 13.139 4.972 10 0 yes 1.338 2 5
2 11 DA Q2' 4 no 100.0 44.4 3.349 7.540 4.191 11 0 yes 1.293 1 6
2 12 DC Q2' 21 no 100.0 85.1 7.830 9.200 1.369 4 0 yes 0.715 0 3
stop_
save_
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