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 |
|
|
556799 |
2lqa   |
18300 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 50.0
_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 9.641
_Stereo_assign_list.Total_e_high_states 79.487
_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 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QB 30 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 6 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 6 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 7 GLY QA 35 yes 100.0 100.0 1.378 1.378 0.000 2 0 no 0.017 0 0
1 8 GLU QG 8 yes 100.0 100.0 1.279 1.279 0.000 10 0 no 0.021 0 0
1 9 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 9 yes 100.0 99.7 0.438 0.439 0.001 10 1 no 0.047 0 0
1 11 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 11 ASN QD 3 no 100.0 23.4 0.721 3.083 2.362 22 10 no 0.031 0 0
1 12 VAL QG 2 yes 100.0 94.5 30.524 32.290 1.766 34 12 no 0.036 0 0
1 13 GLN QB 15 yes 100.0 100.0 1.568 1.568 0.000 8 2 no 0.016 0 0
1 14 PHE QB 29 yes 100.0 99.8 0.139 0.139 0.000 4 0 no 0.024 0 0
1 15 TYR QB 12 yes 100.0 100.0 1.995 1.996 0.000 9 0 no 0.023 0 0
1 16 PRO QD 26 yes 100.0 99.9 0.768 0.768 0.000 5 0 no 0.026 0 0
1 18 CYS QB 18 yes 100.0 100.0 1.299 1.299 0.000 8 3 no 0.006 0 0
1 19 PRO QD 13 yes 100.0 22.0 0.358 1.626 1.268 9 3 no 0.000 0 0
1 21 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 4 yes 100.0 48.1 3.206 6.664 3.458 18 6 no 0.011 0 0
1 23 LEU QD 1 no 100.0 94.9 11.007 11.599 0.592 41 13 no 0.021 0 0
1 25 CYS QB 25 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.070 0 0
1 26 ILE QG 7 yes 100.0 100.0 1.581 1.581 0.000 12 0 no 0.011 0 0
1 27 PRO QB 19 yes 100.0 100.0 0.864 0.864 0.000 7 4 no 0.000 0 0
1 27 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PRO QG 36 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 GLY QA 17 yes 100.0 100.0 3.040 3.040 0.000 8 3 no 0.005 0 0
1 29 ASN QB 22 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.058 0 0
1 29 ASN QD 6 no 100.0 91.6 0.710 0.775 0.065 14 8 no 0.000 0 0
1 30 PRO QB 10 yes 100.0 100.0 2.347 2.347 0.000 10 6 no 0.012 0 0
1 30 PRO QG 24 yes 100.0 100.0 1.324 1.324 0.000 6 4 no 0.020 0 0
1 31 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 14 no 100.0 0.0 0.000 0.121 0.121 8 2 no 0.000 0 0
1 34 CYS QB 5 yes 100.0 100.0 5.045 5.045 0.000 14 5 no 0.020 0 0
1 35 TYR QB 11 yes 100.0 100.0 0.256 0.256 0.000 9 0 no 0.000 0 0
1 36 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_
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