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 |
|
|
520595 |
2la2   |
17500 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2la2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 6.9
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 51.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 150.075
_Stereo_assign_list.Total_e_high_states 230.853
_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 1 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 TRP QB 25 no 75.0 12.4 1.029 8.319 7.289 4 0 yes 3.601 35 51
1 4 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 PHE QD 12 no 80.0 52.8 24.624 46.656 22.032 7 1 yes 4.152 71 88
1 7 LYS QB 5 no 85.0 76.8 1.247 1.624 0.377 10 0 yes 1.635 1 10
1 8 ILE QG 10 no 95.0 33.2 3.114 9.367 6.253 8 1 yes 3.655 34 57
1 9 GLU QB 19 no 70.0 93.9 0.766 0.816 0.050 5 0 no 0.710 0 2
1 10 LYS QG 23 no 45.0 32.5 0.006 0.017 0.012 4 0 no 0.212 0 0
1 11 VAL QG 2 no 65.0 3.3 0.270 8.100 7.830 17 2 yes 2.727 63 85
1 13 ARG QB 9 no 70.0 78.5 0.318 0.405 0.087 8 0 no 0.945 0 2
1 14 ASN QB 3 no 60.0 7.1 0.040 0.566 0.525 13 4 yes 0.733 0 20
1 14 ASN QD 26 no 90.0 95.3 0.778 0.816 0.039 3 0 no 0.417 0 0
1 15 VAL QG 7 no 100.0 98.8 5.277 5.343 0.065 9 2 no 0.276 0 0
1 16 ARG QB 8 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.123 0 0
1 16 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 14 no 100.0 52.9 1.336 2.527 1.191 6 0 yes 1.184 5 27
1 19 ILE QG 18 no 70.0 38.9 0.418 1.075 0.657 5 0 yes 2.477 4 12
1 21 LYS QB 17 no 100.0 94.9 1.610 1.697 0.087 5 0 no 0.588 0 2
1 24 PRO QB 22 no 0.0 0.0 0.000 0.344 0.344 4 0 yes 1.516 1 8
1 24 PRO QG 20 no 100.0 52.7 16.619 31.563 14.943 5 1 yes 3.524 37 41
1 26 VAL QG 16 yes 80.0 76.6 0.870 1.136 0.266 5 0 yes 1.345 2 3
1 28 VAL QG 1 no 90.0 16.1 15.517 96.589 81.072 19 1 yes 7.158 145 195
1 29 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 GLY QA 6 no 100.0 43.5 3.718 8.550 4.832 9 0 yes 1.629 52 52
1 35 VAL QG 4 yes 100.0 54.6 2.341 4.285 1.944 10 0 yes 2.119 8 22
1 36 VAL QG 11 no 100.0 100.0 0.482 0.482 0.000 7 0 no 0.000 0 0
1 37 LYS QB 21 no 80.0 70.8 0.380 0.536 0.156 4 0 yes 1.379 1 3
1 37 LYS QG 28 no 75.0 45.9 0.018 0.040 0.022 1 0 no 0.338 0 0
stop_
save_
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