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 |
|
|
581064 |
2mk9   |
19764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mk9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 135.142
_Stereo_assign_list.Total_e_high_states 333.969
_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 7 GLU QB 16 no 100.0 98.2 0.626 0.637 0.011 10 0 no 0.086 0 0
1 11 MET QB 20 no 100.0 97.3 0.118 0.121 0.003 8 0 no 0.060 0 0
1 13 ASN QD 32 no 40.0 100.0 0.732 0.732 0.000 2 0 no 0.000 0 0
1 15 SER QB 15 no 100.0 94.7 0.017 0.018 0.001 10 0 no 0.038 0 0
1 17 LEU QB 24 no 100.0 100.0 3.173 3.173 0.000 4 0 no 0.000 0 0
1 17 LEU QD 19 no 100.0 100.0 16.912 16.915 0.003 8 0 no 0.046 0 0
1 18 LEU QB 14 no 100.0 100.0 1.545 1.545 0.000 12 6 no 0.000 0 0
1 18 LEU QD 6 no 100.0 95.1 15.661 16.467 0.806 17 6 yes 1.041 1 10
1 21 ILE QG 31 no 100.0 100.0 3.902 3.903 0.002 2 0 no 0.063 0 0
1 24 VAL QG 13 no 100.0 100.0 16.108 16.112 0.004 12 0 no 0.132 0 0
1 25 LEU QB 10 no 100.0 100.0 2.196 2.196 0.000 14 6 no 0.014 0 0
1 25 LEU QD 2 no 100.0 33.5 27.076 80.883 53.807 26 10 yes 5.198 30 40
1 26 LEU QD 30 no 100.0 99.9 9.560 9.567 0.007 2 0 no 0.080 0 0
1 28 HIS QB 9 no 100.0 97.8 1.806 1.848 0.041 14 4 no 0.181 0 0
1 29 PHE QB 29 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.026 0 0
1 31 GLY QA 18 no 100.0 17.7 0.004 0.025 0.021 8 0 no 0.118 0 0
1 34 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 GLU QB 8 no 100.0 98.2 0.927 0.943 0.017 15 0 no 0.086 0 0
2 11 MET QB 12 no 100.0 96.5 0.183 0.189 0.007 12 0 no 0.089 0 0
2 13 ASN QD 28 no 40.0 100.0 1.095 1.095 0.000 3 0 no 0.000 0 0
2 15 SER QB 7 no 100.0 91.7 0.024 0.026 0.002 15 0 no 0.048 0 0
2 17 LEU QB 22 no 100.0 100.0 4.829 4.829 0.000 6 0 no 0.006 0 0
2 18 LEU QB 17 no 100.0 100.0 2.250 2.250 0.000 9 0 no 0.000 0 0
2 21 ILE QG 27 no 100.0 100.0 5.924 5.925 0.002 3 0 no 0.058 0 0
2 24 VAL QG 5 no 100.0 100.0 24.315 24.319 0.004 18 0 no 0.112 0 0
2 25 LEU QB 4 no 100.0 100.0 3.201 3.201 0.000 21 9 no 0.003 0 0
2 25 LEU QD 1 no 100.0 33.0 39.578 119.886 80.308 39 15 yes 5.156 48 60
2 26 LEU QD 26 no 100.0 99.9 14.382 14.392 0.010 3 0 no 0.081 0 0
2 28 HIS QB 3 no 100.0 97.9 2.675 2.732 0.056 21 6 no 0.174 0 0
2 29 PHE QB 25 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.024 0 0
2 31 GLY QA 11 no 100.0 17.7 0.007 0.037 0.030 12 0 no 0.118 0 0
2 34 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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