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 |
|
|
572637 |
2mgu   |
19604 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mgu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.5
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 22.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 138.098
_Stereo_assign_list.Total_e_high_states 206.835
_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 18 LEU QD 30 no 95.0 100.0 3.563 3.563 0.000 2 1 no 0.040 0 0
1 35 VAL QG 16 no 100.0 100.0 6.745 6.745 0.000 4 1 no 0.021 0 0
1 36 MET QB 15 no 65.0 10.7 2.362 22.067 19.705 4 0 yes 5.002 20 22
1 38 SER QB 17 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 39 LEU QD 4 no 100.0 100.0 6.238 6.240 0.003 9 0 no 0.080 0 0
1 54 GLU QB 14 no 65.0 16.3 2.480 15.252 12.773 4 0 yes 4.495 25 30
1 55 VAL QG 5 no 100.0 69.9 0.000 0.000 0.000 7 2 no 0.026 0 0
1 71 MET QB 29 yes 100.0 22.6 6.902 30.505 23.603 2 0 yes 4.708 40 40
1 71 MET QG 28 no 100.0 0.0 0.000 29.857 29.857 2 0 yes 4.886 40 40
1 105 LEU QD 18 no 100.0 100.0 1.925 1.925 0.000 3 0 no 0.000 0 0
1 108 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 112 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 114 GLU QB 27 yes 100.0 39.7 6.419 16.188 9.769 2 0 yes 3.429 25 33
1 116 LEU QD 9 no 45.0 100.0 0.107 0.107 0.000 5 0 no 0.003 0 0
1 120 GLU QB 31 no 100.0 100.0 0.285 0.285 0.000 1 0 no 0.015 0 0
1 124 MET QB 26 no 85.0 32.7 5.045 15.414 10.370 2 0 yes 4.108 20 20
1 124 MET QG 12 no 70.0 22.7 9.377 41.391 32.014 4 0 yes 5.913 41 41
1 127 GLU QB 11 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 136 VAL QG 6 no 100.0 100.0 0.458 0.458 0.000 6 0 no 0.016 0 0
2 6 LEU QB 25 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
2 6 LEU QD 10 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
2 7 ASP QB 24 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
2 9 TRP QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
2 14 LEU QD 8 no 100.0 100.0 1.475 1.475 0.000 5 0 no 0.008 0 0
2 24 LEU QD 2 no 100.0 100.0 7.081 7.081 0.000 13 2 no 0.042 0 0
2 26 HIS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 VAL QG 1 no 100.0 100.0 4.327 4.327 0.000 17 1 no 0.031 0 0
2 34 LEU QD 3 no 100.0 100.0 3.949 3.949 0.000 12 5 no 0.036 0 0
stop_
save_
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