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 |
|
|
575520 |
2ru1   |
11540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ru1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 17.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 89.472
_Stereo_assign_list.Total_e_high_states 130.818
_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 2 PRO QB 34 no 100.0 100.0 2.168 2.168 0.000 3 0 no 0.036 0 0
1 3 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 10 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 12 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 13 no 100.0 100.0 1.430 1.430 0.000 7 0 no 0.040 0 0
1 16 ILE QG 12 no 10.0 76.7 0.002 0.002 0.001 7 0 no 0.036 0 0
1 17 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 11 no 100.0 89.4 2.345 2.623 0.278 8 4 no 0.856 0 9
1 18 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 MET QB 20 no 70.0 99.8 0.412 0.413 0.001 5 0 no 0.088 0 0
1 22 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 HIS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 16 no 100.0 98.7 0.485 0.491 0.007 6 0 no 0.114 0 0
1 26 CYS QB 8 no 100.0 16.1 0.559 3.473 2.914 8 0 yes 1.746 20 29
1 30 PHE QB 15 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 31 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 32 LEU QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 33 LYS QB 10 no 65.0 25.3 12.224 48.383 36.159 8 2 yes 4.137 80 80
1 39 CYS QB 42 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.234 0 0
1 41 ARG QB 41 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.473 0 0
1 42 LEU QB 2 no 100.0 88.4 4.457 5.040 0.583 15 0 yes 1.550 3 6
1 43 LYS QB 33 no 65.0 14.5 0.191 1.319 1.128 3 0 yes 3.177 3 6
1 46 GLN QB 7 no 100.0 0.1 0.001 1.104 1.104 8 0 yes 1.056 1 45
1 48 ARG QG 40 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.145 0 0
1 49 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TRP QB 28 no 100.0 0.0 0.000 0.536 0.536 4 0 yes 1.004 2 12
1 51 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLU QG 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 53 LYS QB 32 no 100.0 100.0 1.476 1.476 0.000 3 0 no 0.000 0 0
1 54 GLU QB 4 no 100.0 100.0 1.642 1.642 0.000 9 0 no 0.002 0 0
1 55 PHE QB 25 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.324 0 0
1 56 PRO QB 37 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.113 0 0
1 56 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QD 5 no 100.0 100.0 2.150 2.150 0.000 9 2 no 0.000 0 0
1 59 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 60 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 61 LEU QD 1 no 100.0 99.4 10.262 10.323 0.061 16 4 no 0.304 0 0
1 63 PHE QB 6 no 95.0 99.6 1.117 1.122 0.005 8 0 no 0.272 0 0
1 65 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 65 ASN QD 18 no 20.0 0.0 0.000 45.749 45.749 6 2 yes 4.481 114 120
1 68 PRO QB 19 no 100.0 100.0 0.305 0.305 0.000 5 0 no 0.005 0 0
1 68 PRO QD 3 no 100.0 12.0 0.121 1.007 0.886 10 4 yes 1.002 1 26
1 70 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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