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 |
|
|
627291 |
6cgw   |
30411 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6cgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 28.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 72.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 433.261
_Stereo_assign_list.Total_e_high_states 579.617
_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 7 yes 100.0 4.7 3.441 72.908 69.467 19 5 yes 7.156 28 45
1 3 GLN QG 4 no 100.0 35.5 12.589 35.456 22.867 25 8 yes 3.470 34 58
1 5 TRP QB 17 no 100.0 13.6 6.286 46.117 39.831 5 1 yes 5.454 18 22
1 7 TRP QB 16 no 100.0 100.0 1.485 1.485 0.000 6 2 no 0.000 0 0
1 9 CYS QB 9 yes 87.5 18.4 6.322 34.354 28.031 15 8 yes 4.149 34 43
1 10 ASP QB 15 no 100.0 86.7 2.409 2.779 0.371 6 0 no 0.830 0 3
1 12 LYS QB 8 no 62.5 3.1 0.097 3.115 3.019 15 4 yes 2.066 8 17
1 12 LYS QE 10 no 75.0 5.8 2.995 51.929 48.934 14 4 yes 3.404 66 69
1 13 ARG QB 24 no 100.0 89.2 0.568 0.637 0.069 2 1 no 0.191 0 0
1 13 ARG QG 6 no 50.0 13.4 6.508 48.539 42.032 22 7 yes 3.446 80 102
1 15 CYS QB 3 no 100.0 19.8 5.688 28.755 23.067 26 11 yes 2.681 45 80
1 18 GLY QA 20 no 100.0 57.3 3.119 5.439 2.320 3 2 no 0.000 0 0
1 19 LEU QB 5 yes 100.0 29.4 5.952 20.262 14.309 25 10 yes 2.150 34 53
1 19 LEU QD 1 yes 100.0 43.3 50.333 116.172 65.839 51 18 yes 5.631 69 118
1 20 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 19 yes 100.0 66.3 11.198 16.880 5.682 5 3 yes 1.388 1 6
1 23 LEU QB 14 no 75.0 15.7 0.252 1.601 1.349 7 4 yes 1.310 5 5
1 23 LEU QD 18 no 87.5 70.7 0.492 0.696 0.204 5 2 no 0.972 0 2
1 24 TRP QB 13 no 100.0 75.8 7.160 9.449 2.289 10 2 yes 1.473 5 20
1 25 CYS QB 2 yes 100.0 12.6 6.719 53.157 46.438 31 12 yes 4.807 52 77
1 26 ARG QB 11 no 100.0 69.5 2.670 3.840 1.170 13 0 yes 1.613 3 10
1 26 ARG QD 22 no 100.0 0.0 0.000 1.134 1.134 2 0 yes 1.254 6 6
1 27 LYS QB 12 no 100.0 66.7 7.242 10.850 3.608 11 2 yes 1.439 9 31
1 27 LYS QE 25 yes 75.0 20.1 2.832 14.063 11.231 1 0 yes 4.437 8 8
1 28 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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