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 |
|
|
620456 |
5nam   |
34108 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nam
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 34.451
_Stereo_assign_list.Total_e_high_states 128.502
_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 5 SER QB 10 no 100.0 99.7 1.526 1.531 0.005 3 0 no 0.153 0 0
1 9 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ILE QG 31 no 100.0 96.4 1.209 1.254 0.045 1 0 no 0.243 0 0
1 13 GLY QA 9 no 100.0 99.8 0.847 0.849 0.002 3 0 no 0.107 0 0
1 14 VAL QG 8 no 100.0 99.9 0.743 0.743 0.001 3 0 no 0.031 0 0
1 16 VAL QG 19 no 100.0 100.0 3.859 3.859 0.000 2 0 no 0.000 0 0
1 17 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LEU QD 29 no 100.0 99.9 1.677 1.679 0.001 1 0 no 0.073 0 0
1 18 SER QB 28 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 VAL QG 18 no 100.0 100.0 4.867 4.868 0.000 2 0 no 0.015 0 0
1 20 LEU QB 17 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.104 0 0
1 21 VAL QG 7 no 100.0 99.9 6.790 6.794 0.004 3 0 no 0.054 0 0
1 22 VAL QG 4 yes 100.0 35.1 10.409 29.661 19.252 4 0 yes 3.601 20 40
1 23 SER QB 6 no 30.0 84.0 0.005 0.006 0.001 3 0 no 0.077 0 0
1 24 VAL QG 27 no 100.0 100.0 0.766 0.766 0.000 1 0 no 0.000 0 0
1 25 VAL QG 3 no 100.0 99.3 8.840 8.907 0.066 4 0 no 0.272 0 0
1 27 VAL QG 2 no 100.0 99.8 9.742 9.759 0.016 5 0 no 0.165 0 0
1 28 LEU QB 16 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.094 0 0
1 28 LEU QD 5 no 100.0 100.0 11.310 11.311 0.001 3 0 no 0.032 0 0
1 29 VAL QG 1 no 100.0 62.9 25.474 40.522 15.048 6 0 yes 3.883 10 10
1 30 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 PHE QB 15 no 100.0 99.6 0.000 0.000 0.000 2 0 no 0.033 0 0
1 35 HIS QB 14 no 90.0 100.0 0.235 0.235 0.000 2 0 no 0.000 0 0
1 36 LEU QB 13 no 90.0 100.0 0.020 0.020 0.000 2 0 no 0.006 0 0
1 36 LEU QD 12 no 90.0 100.0 2.538 2.538 0.000 2 0 no 0.000 0 0
1 37 MET QB 11 no 100.0 100.0 0.215 0.215 0.000 2 0 no 0.008 0 0
1 37 MET QG 25 no 100.0 100.0 1.003 1.003 0.000 1 0 no 0.000 0 0
1 38 LEU QD 24 no 70.0 100.0 0.181 0.181 0.000 1 0 no 0.022 0 0
1 39 LEU QB 23 no 100.0 100.0 0.623 0.623 0.000 1 0 no 0.000 0 0
1 41 GLY QA 22 no 100.0 97.6 0.358 0.367 0.009 1 0 no 0.094 0 0
1 45 TYR QB 21 no 100.0 100.0 0.395 0.395 0.000 1 0 no 0.000 0 0
1 46 GLY QA 20 no 100.0 100.0 0.404 0.404 0.000 1 0 no 0.000 0 0
stop_
save_
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