NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481777 |
1hks   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hks
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 37.5
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 87.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 360.940
_Stereo_assign_list.Total_e_high_states 550.733
_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 4 VAL QG 6 no 100.0 47.8 8.371 17.523 9.152 50 12 yes 0.857 0 18
1 11 LEU QB 28 no 100.0 27.8 4.666 16.769 12.103 6 6 yes 1.908 6 6
1 11 LEU QD 4 no 100.0 4.2 1.456 35.052 33.596 60 18 yes 1.855 10 24
1 15 VAL QG 5 yes 100.0 4.2 1.198 28.490 27.292 58 8 yes 1.877 8 26
1 23 LEU QB 23 yes 100.0 19.1 1.541 8.063 6.523 10 10 yes 1.414 2 10
1 23 LEU QD 2 no 100.0 61.3 17.012 27.743 10.731 68 16 yes 1.010 2 14
1 26 TRP QB 29 no 100.0 89.2 4.462 5.005 0.543 4 0 no 0.370 0 0
1 33 PHE QB 25 no 100.0 0.0 0.000 5.586 5.586 8 4 yes 1.514 4 8
1 35 ILE QG 11 yes 100.0 1.3 0.115 8.683 8.567 20 0 yes 1.173 2 10
1 41 PHE QB 12 no 100.0 24.3 5.331 21.974 16.644 20 6 yes 1.663 8 16
1 45 LEU QB 30 no 100.0 25.2 2.001 7.932 5.930 4 2 yes 1.763 2 2
1 45 LEU QD 8 no 100.0 8.3 1.384 16.602 15.218 46 6 yes 1.901 6 10
1 46 LEU QB 13 no 100.0 12.3 3.058 24.882 21.825 20 8 yes 1.933 8 14
1 46 LEU QD 3 no 100.0 18.0 6.399 35.572 29.173 64 14 yes 1.735 6 30
1 58 PHE QB 17 yes 100.0 17.5 1.627 9.288 7.661 16 6 yes 1.334 4 12
1 59 ILE QG 10 no 100.0 16.4 4.248 25.901 21.653 24 0 yes 1.711 8 18
1 61 GLN QB 16 yes 100.0 45.3 3.385 7.477 4.092 16 0 yes 1.186 2 4
1 62 LEU QB 20 yes 100.0 43.2 6.030 13.956 7.925 14 8 yes 1.906 2 8
1 62 LEU QD 1 no 100.0 57.0 22.611 39.698 17.087 78 18 yes 1.722 4 20
1 65 TYR QB 15 no 100.0 21.7 4.323 19.900 15.577 16 0 yes 1.671 4 10
1 65 TYR QE 32 yes 100.0 100.0 37.203 37.212 0.009 2 0 no 0.066 0 0
1 67 PHE QB 24 no 100.0 23.5 0.446 1.897 1.451 8 2 yes 0.582 0 6
1 69 LYS QB 21 yes 100.0 94.4 12.998 13.767 0.769 12 0 no 0.425 0 0
1 87 PHE QB 31 yes 100.0 100.0 5.003 5.003 0.000 2 0 no 0.000 0 0
1 91 PHE QB 27 yes 100.0 3.9 0.269 6.936 6.667 6 0 yes 1.631 2 6
1 92 PHE QB 22 yes 100.0 70.7 3.161 4.473 1.311 10 0 yes 0.654 0 2
1 98 PHE QB 26 yes 100.0 50.5 1.372 2.720 1.347 6 0 yes 0.602 0 4
1 99 LEU QB 19 no 100.0 9.7 1.353 14.003 12.650 14 6 yes 1.934 4 10
1 99 LEU QD 7 no 100.0 14.2 4.437 31.168 26.731 48 6 yes 1.694 8 20
1 100 LEU QB 14 no 100.0 40.9 3.712 9.077 5.364 18 14 yes 1.816 2 14
1 100 LEU QD 9 no 100.0 63.4 15.390 24.281 8.891 40 14 yes 0.906 0 16
1 103 ILE QG 18 no 100.0 21.7 5.231 24.103 18.871 14 0 yes 1.859 6 10
stop_
save_
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