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 |
|
|
655734 |
6vy7   |
30728 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6vy7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 48.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.977
_Stereo_assign_list.Total_e_high_states 29.988
_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 MET QG 22 no 50.0 13.9 0.013 0.094 0.081 8 2 no 0.575 0 2
1 2 CYS QB 13 yes 100.0 100.0 0.981 0.982 0.000 15 4 no 0.051 0 0
1 3 CYS QB 14 yes 100.0 41.6 0.683 1.640 0.957 15 11 no 0.459 0 0
1 4 GLY QA 17 no 100.0 92.0 0.452 0.491 0.039 13 7 no 0.247 0 0
1 6 GLY QA 26 no 100.0 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
1 9 CYS QB 25 no 100.0 82.5 0.436 0.528 0.092 7 3 no 0.349 0 0
1 10 PRO QB 2 yes 100.0 99.7 2.651 2.659 0.008 24 12 no 0.237 0 0
1 10 PRO QD 18 no 100.0 100.0 0.667 0.667 0.000 13 11 no 0.000 0 0
1 10 PRO QG 9 no 100.0 98.7 1.700 1.722 0.022 18 9 no 0.306 0 0
1 11 LYS QB 16 no 100.0 99.6 0.070 0.070 0.000 14 8 no 0.047 0 0
1 11 LYS QE 23 no 45.0 99.4 0.015 0.015 0.000 8 6 no 0.043 0 0
1 11 LYS QG 6 no 15.0 72.2 0.005 0.007 0.002 20 15 no 0.259 0 0
1 12 TYR QB 20 yes 100.0 92.5 1.892 2.045 0.153 10 1 no 0.456 0 0
1 13 PHE QB 4 no 100.0 95.3 0.416 0.436 0.020 21 6 no 0.259 0 0
1 14 ARG QB 5 yes 100.0 84.0 0.153 0.182 0.029 21 7 no 0.344 0 0
1 14 ARG QG 10 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 15 ASN QB 19 yes 85.0 77.9 0.134 0.172 0.038 12 7 no 0.204 0 0
1 15 ASN QD 21 yes 100.0 100.0 0.105 0.105 0.000 9 7 no 0.000 0 0
1 16 SER QB 27 no 90.0 100.0 0.270 0.270 0.000 5 1 no 0.000 0 0
1 17 GLN QB 12 yes 100.0 99.7 1.938 1.945 0.006 16 9 no 0.352 0 0
1 17 GLN QE 3 no 100.0 100.0 0.046 0.046 0.000 22 20 no 0.352 0 0
1 17 GLN QG 11 yes 100.0 99.6 0.542 0.544 0.002 17 9 no 0.137 0 0
1 18 ILE QG 1 yes 100.0 99.3 1.527 1.538 0.011 33 12 no 0.259 0 0
1 19 CYS QB 7 yes 100.0 99.4 3.065 3.082 0.017 19 6 no 0.374 0 0
1 20 HIS QB 8 no 100.0 95.0 3.458 3.642 0.184 18 9 no 0.487 0 0
1 21 CYS QB 24 yes 100.0 94.8 1.780 1.878 0.097 7 2 no 0.349 0 0
1 22 CYS QB 15 yes 100.0 95.9 4.998 5.214 0.216 14 7 no 0.908 0 4
stop_
save_
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