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 |
|
|
571058 |
2mek   |
19523 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mek
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 71.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 83.172
_Stereo_assign_list.Total_e_high_states 173.971
_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 LEU QB 13 no 100.0 64.6 3.939 6.102 2.163 18 6 yes 0.935 0 60
1 4 LEU QD 9 no 100.0 85.2 11.646 13.677 2.031 20 5 yes 1.132 5 49
1 5 VAL QG 3 no 75.0 7.2 0.216 3.011 2.794 23 2 yes 1.370 20 21
1 10 ASP QB 33 no 85.0 5.3 0.011 0.201 0.191 4 0 no 0.675 0 9
1 16 VAL QG 2 no 100.0 62.3 5.801 9.317 3.516 24 0 yes 1.082 5 115
1 17 ASN QB 30 no 80.0 3.5 0.142 4.076 3.934 8 0 yes 1.289 32 80
1 20 LEU QB 16 no 75.0 1.2 0.057 4.592 4.535 15 1 yes 1.392 40 80
1 28 ILE QG 4 no 60.0 7.9 1.256 15.853 14.598 22 2 yes 2.590 69 165
1 31 LEU QB 1 no 100.0 34.9 4.936 14.140 9.204 25 7 yes 5.768 45 106
1 31 LEU QD 7 no 100.0 89.5 13.544 15.135 1.590 21 5 yes 0.815 0 60
1 36 GLU QG 10 no 100.0 63.4 4.415 6.961 2.546 19 1 yes 1.136 20 60
1 39 PHE QB 18 yes 95.0 17.9 0.919 5.144 4.226 14 0 yes 1.407 25 98
1 41 ASN QB 21 no 100.0 42.2 0.398 0.943 0.545 13 1 yes 0.721 0 17
1 45 LEU QB 25 no 100.0 72.3 0.375 0.518 0.143 11 5 no 0.313 0 0
1 45 LEU QD 15 no 100.0 91.0 3.389 3.726 0.337 16 6 no 0.412 0 0
1 50 ASN QB 24 no 100.0 84.4 0.406 0.481 0.075 11 2 no 0.756 0 12
1 51 VAL QG 11 no 100.0 38.6 1.832 4.750 2.918 19 2 yes 1.043 1 66
1 52 PRO QB 31 no 65.0 24.6 0.260 1.057 0.797 6 0 yes 0.600 0 47
1 57 HIS QB 32 no 80.0 74.4 0.087 0.117 0.030 6 1 no 0.468 0 0
1 58 SER QB 23 no 90.0 55.1 0.695 1.260 0.565 11 1 yes 0.673 0 19
1 59 SER QB 29 no 95.0 86.6 1.191 1.375 0.184 9 0 no 0.651 0 1
1 68 LEU QB 12 no 100.0 20.2 0.344 1.708 1.364 18 4 yes 0.780 0 28
1 68 LEU QD 5 no 100.0 36.3 2.058 5.671 3.613 22 3 yes 1.095 38 69
1 69 ASN QB 19 no 100.0 10.8 0.055 0.513 0.458 14 1 yes 0.542 0 11
1 71 TRP QB 20 no 100.0 6.0 0.184 3.072 2.888 13 0 yes 1.009 2 80
1 72 VAL QG 6 no 100.0 88.0 14.079 16.004 1.925 21 0 yes 1.145 2 66
1 75 ILE QG 17 no 60.0 26.2 0.510 1.944 1.434 14 0 yes 1.131 5 14
1 77 GLU QB 27 no 35.0 13.0 0.666 5.121 4.454 10 0 yes 2.476 22 43
1 78 ASP QB 34 no 70.0 17.6 0.003 0.016 0.013 3 0 no 0.379 0 0
1 82 ASP QB 22 no 70.0 52.8 0.367 0.695 0.328 12 0 no 0.715 0 2
1 83 TYR QB 28 yes 90.0 42.1 0.236 0.560 0.324 9 0 no 0.774 0 4
1 84 CYS QB 14 no 80.0 20.3 0.327 1.614 1.287 16 0 yes 1.139 5 25
1 88 VAL QG 8 no 95.0 69.1 16.339 23.662 7.323 20 1 yes 3.708 40 102
1 95 TRP QB 26 no 85.0 4.2 0.037 0.873 0.836 10 0 yes 0.965 0 20
1 99 SER QB 35 no 60.0 94.4 0.078 0.083 0.005 1 0 no 0.218 0 0
stop_
save_
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