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 |
|
|
404508 |
1x32   |
6589 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x32
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 13
_Stereo_assign_list.Deassign_percentage 36.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.515
_Stereo_assign_list.Total_e_high_states 67.097
_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 GLY QA 13 no 100.0 99.9 1.365 1.367 0.002 14 0 no 0.062 0 0
1 4 GLU QB 36 no 60.0 38.6 0.124 0.322 0.198 1 1 no 0.218 0 0
1 4 GLU QG 35 yes 75.0 81.8 0.718 0.878 0.160 1 0 yes 1.629 1 1
1 6 ASN QB 14 no 75.0 56.2 2.351 4.185 1.834 14 5 yes 2.042 14 25
1 6 ASN QD 18 no 80.0 93.9 4.322 4.603 0.281 9 5 yes 1.165 4 4
1 7 LYS QG 7 no 35.0 16.1 0.573 3.571 2.997 18 0 yes 2.248 26 59
1 10 GLY QA 3 no 15.0 100.0 0.003 0.003 0.000 20 0 no 0.000 0 0
1 11 SER QB 23 no 65.0 56.7 2.474 4.362 1.888 6 1 yes 1.775 35 40
1 12 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 16 GLU QB 34 no 70.0 39.5 0.282 0.714 0.432 1 0 yes 1.561 5 9
1 17 GLY QA 9 no 95.0 100.0 0.001 0.001 0.000 15 0 no 0.000 0 0
1 19 MET QB 6 no 100.0 98.1 0.573 0.584 0.011 19 5 no 0.250 0 0
1 19 MET QG 11 no 40.0 100.0 0.577 0.577 0.000 15 5 no 0.000 0 0
1 20 GLU QB 29 no 100.0 94.0 2.705 2.877 0.172 2 1 yes 1.113 1 4
1 20 GLU QG 33 yes 95.0 98.4 3.220 3.272 0.052 1 0 no 0.742 0 1
1 21 TYR QB 21 no 85.0 75.5 0.289 0.383 0.094 6 0 no 0.804 0 1
1 22 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 27 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 GLY QA 16 no 45.0 100.0 0.002 0.002 0.000 10 0 no 0.000 0 0
1 29 HIS QB 1 no 50.0 1.5 0.073 4.996 4.923 24 7 yes 2.849 31 52
1 30 SER QB 10 no 65.0 31.9 1.316 4.124 2.807 15 5 yes 1.875 20 37
1 31 PRO QD 27 no 90.0 86.3 2.038 2.360 0.322 3 1 yes 1.550 3 3
1 32 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 TRP QB 15 no 100.0 99.9 0.398 0.398 0.000 13 0 no 0.042 0 0
1 35 PRO QB 28 yes 100.0 100.0 0.282 0.282 0.000 2 0 no 0.000 0 0
1 35 PRO QG 26 no 100.0 99.1 6.038 6.094 0.056 4 4 no 0.527 0 4
1 36 SER QB 25 yes 85.0 41.1 0.815 1.985 1.170 4 4 no 0.973 0 8
1 37 SER QB 20 no 65.0 29.7 0.248 0.836 0.587 7 1 no 0.775 0 3
1 38 TYR QB 12 no 100.0 74.4 2.988 4.019 1.031 15 6 no 0.375 0 0
1 42 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 SER QB 4 no 90.0 59.9 3.378 5.635 2.257 20 4 yes 1.555 13 20
1 46 GLU QB 8 no 85.0 97.2 1.940 1.996 0.056 16 4 no 0.527 0 4
1 46 GLU QG 19 yes 85.0 89.8 3.183 3.544 0.362 7 0 yes 1.442 5 6
1 47 TYR QB 5 no 50.0 73.7 2.305 3.128 0.824 20 5 yes 1.331 14 46
stop_
save_
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