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 |
|
|
427926 |
2hug   |
7241 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hug
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 13.9
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 30.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.337
_Stereo_assign_list.Total_e_high_states 141.442
_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 GLN QB 28 no 70.0 69.9 4.703 6.725 2.022 18 0 yes 1.209 21 42
1 5 PHE QB 35 yes 85.0 82.1 1.554 1.892 0.338 9 1 no 0.998 0 9
1 6 GLU QB 36 no 65.0 26.9 0.241 0.897 0.656 4 0 yes 1.332 11 12
1 7 TYR QB 13 no 95.0 91.6 11.153 12.175 1.022 32 7 yes 1.419 11 16
1 9 GLU QG 33 no 100.0 100.0 4.450 4.450 0.000 11 0 no 0.021 0 0
1 11 ASP QB 27 no 60.0 76.9 1.383 1.798 0.415 18 0 no 0.784 0 16
1 12 GLU QB 34 yes 100.0 99.9 1.665 1.666 0.001 10 0 no 0.061 0 0
1 17 ARG QB 11 no 60.0 41.7 0.554 1.327 0.773 33 0 yes 1.282 9 18
1 18 GLY QA 3 no 100.0 99.8 7.916 7.929 0.013 60 1 no 0.073 0 0
1 19 LYS QB 17 no 100.0 99.5 15.248 15.321 0.073 27 0 no 0.202 0 0
1 20 GLY QA 4 no 100.0 99.1 3.541 3.573 0.032 50 0 no 0.171 0 0
1 22 ASP QB 5 no 75.0 20.2 0.017 0.082 0.065 47 0 no 0.505 0 2
1 24 GLU QB 30 yes 95.0 94.4 0.114 0.121 0.007 16 0 no 0.361 0 0
1 25 TYR QB 19 no 100.0 100.0 2.107 2.108 0.000 26 7 no 0.025 0 0
1 28 ARG QB 6 no 60.0 95.3 9.528 9.996 0.468 47 1 no 0.901 0 7
1 29 TRP QB 2 no 80.0 92.5 2.810 3.038 0.228 65 1 yes 0.869 0 11
1 30 LYS QB 16 yes 100.0 100.0 0.134 0.134 0.000 27 0 no 0.000 0 0
1 31 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 26 0 no 0.000 0 0
1 32 GLY QA 9 no 100.0 99.9 6.891 6.897 0.007 38 0 no 0.076 0 0
1 34 ASP QB 23 no 20.0 20.3 0.102 0.500 0.398 22 0 yes 1.289 6 8
1 35 CYS QB 32 no 50.0 8.6 0.015 0.168 0.154 14 0 no 0.487 0 0
1 36 GLU QB 25 no 40.0 92.5 1.311 1.417 0.106 20 0 yes 1.241 15 26
1 37 TRP QB 24 yes 100.0 99.8 1.661 1.665 0.004 21 0 no 0.100 0 0
1 39 LYS QB 29 no 5.0 98.2 0.000 0.000 0.000 17 0 no 0.007 0 0
1 42 HIS QB 22 no 100.0 100.0 2.786 2.786 0.000 22 0 no 0.000 0 0
1 50 ASP QB 10 no 35.0 73.6 2.684 3.645 0.961 38 2 yes 1.871 31 66
1 51 TYR QB 8 no 100.0 95.4 8.471 8.879 0.408 41 3 yes 1.378 4 4
1 52 GLU QB 21 no 95.0 96.5 0.040 0.042 0.001 22 0 no 0.171 0 0
1 52 GLU QG 31 no 90.0 82.0 0.178 0.217 0.039 14 0 no 0.701 0 1
1 53 ASP QB 12 no 80.0 93.0 4.273 4.595 0.322 32 1 no 0.643 0 4
1 54 GLY QA 7 no 100.0 100.0 0.118 0.118 0.000 41 1 no 0.000 0 0
1 55 LEU QB 14 no 55.0 87.0 6.178 7.100 0.922 30 1 yes 1.192 5 25
1 56 GLU QB 15 no 90.0 91.8 9.992 10.890 0.897 29 2 yes 1.262 10 14
1 56 GLU QG 26 no 95.0 91.8 0.000 0.000 0.000 20 2 no 0.065 0 0
1 57 TYR QB 20 no 100.0 100.0 9.421 9.421 0.000 24 0 no 0.009 0 0
2 10 ARG QG 1 no 100.0 100.0 9.869 9.872 0.003 66 0 no 0.063 0 0
stop_
save_
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