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 |
|
|
627878 |
5xzk   |
36103 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xzk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 130.716
_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 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 2 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 VAL QG 6 no 100.0 100.0 1.273 1.273 0.000 32 16 no 0.002 0 0
1 4 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 VAL QG 15 no 100.0 100.0 4.107 4.107 0.000 16 4 no 0.000 0 0
1 7 LYS QB 36 no 90.0 100.0 0.077 0.077 0.000 9 3 no 0.005 0 0
1 7 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QG 54 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 8 LEU QB 77 no 55.0 96.5 0.000 0.000 0.000 4 0 no 0.009 0 0
1 8 LEU QD 27 no 100.0 100.0 0.748 0.748 0.000 10 0 no 0.011 0 0
1 9 VAL QG 9 no 100.0 100.0 5.226 5.226 0.000 26 6 no 0.004 0 0
1 10 CYS QB 60 no 25.0 100.0 0.011 0.011 0.000 5 3 no 0.000 0 0
1 12 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ASP QB 75 no 45.0 100.0 0.073 0.073 0.000 4 0 no 0.000 0 0
1 17 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 TYR QB 21 no 85.0 100.0 0.086 0.086 0.000 11 4 no 0.002 0 0
1 21 LEU QB 24 no 100.0 100.0 0.724 0.724 0.000 11 6 no 0.002 0 0
1 21 LEU QD 12 no 100.0 100.0 16.391 16.391 0.000 24 9 no 0.002 0 0
1 22 ASP QB 42 no 95.0 100.0 0.053 0.053 0.000 8 0 no 0.003 0 0
1 23 TYR QB 63 no 85.0 100.0 0.087 0.087 0.000 5 4 no 0.000 0 0
1 24 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 48 no 10.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
1 27 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 28 TRP QB 30 no 45.0 100.0 0.020 0.020 0.000 10 6 no 0.000 0 0
1 29 VAL QG 3 no 100.0 100.0 9.498 9.498 0.000 34 5 no 0.003 0 0
1 31 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 32 TRP QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 74 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 18 no 100.0 100.0 4.992 4.992 0.000 13 2 no 0.004 0 0
1 37 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 HIS QB 33 no 75.0 100.0 0.200 0.200 0.000 9 0 no 0.000 0 0
2 2 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
2 2 PRO QG 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 3 VAL QG 5 no 100.0 100.0 1.272 1.272 0.000 32 16 no 0.003 0 0
2 4 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 5 VAL QG 14 no 100.0 100.0 4.107 4.107 0.000 16 4 no 0.000 0 0
2 7 LYS QB 35 no 90.0 100.0 0.076 0.076 0.000 9 3 no 0.006 0 0
2 7 LYS QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
2 8 LEU QB 72 no 55.0 96.8 0.000 0.000 0.000 4 0 no 0.009 0 0
2 8 LEU QD 26 no 100.0 100.0 0.748 0.748 0.000 10 0 no 0.012 0 0
2 9 VAL QG 8 no 100.0 100.0 5.225 5.225 0.000 26 6 no 0.004 0 0
2 10 CYS QB 59 no 25.0 100.0 0.011 0.011 0.000 5 3 no 0.000 0 0
2 12 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 ASP QB 70 no 45.0 100.0 0.073 0.073 0.000 4 0 no 0.000 0 0
2 17 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 20 TYR QB 20 no 85.0 100.0 0.086 0.086 0.000 11 4 no 0.001 0 0
2 21 LEU QB 23 no 100.0 100.0 0.725 0.725 0.000 11 6 no 0.003 0 0
2 21 LEU QD 11 no 100.0 100.0 16.392 16.392 0.000 24 9 no 0.002 0 0
2 22 ASP QB 40 no 95.0 100.0 0.053 0.053 0.000 8 0 no 0.003 0 0
2 23 TYR QB 62 no 85.0 100.0 0.087 0.087 0.000 5 4 no 0.000 0 0
2 24 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 LYS QB 47 no 15.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
2 27 LYS QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 28 TRP QB 29 no 45.0 100.0 0.020 0.020 0.000 10 6 no 0.000 0 0
2 29 VAL QG 2 no 100.0 100.0 9.480 9.480 0.000 34 5 no 0.004 0 0
2 31 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
2 32 TRP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 ASP QB 69 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 VAL QG 17 no 100.0 100.0 4.994 4.994 0.000 13 2 no 0.003 0 0
2 37 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 38 HIS QB 32 no 75.0 100.0 0.200 0.200 0.000 9 0 no 0.000 0 0
3 2 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
3 2 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 3 VAL QG 4 no 100.0 100.0 1.272 1.272 0.000 32 16 no 0.003 0 0
3 4 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 4 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
3 5 VAL QG 13 no 100.0 100.0 4.110 4.110 0.000 16 4 no 0.000 0 0
3 7 LYS QB 34 no 90.0 100.0 0.076 0.076 0.000 9 3 no 0.005 0 0
3 7 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 7 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 7 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
3 8 LEU QB 67 no 60.0 96.2 0.000 0.000 0.000 4 0 no 0.009 0 0
3 8 LEU QD 25 no 100.0 100.0 0.748 0.748 0.000 10 0 no 0.011 0 0
3 9 VAL QG 7 no 100.0 100.0 5.226 5.226 0.000 26 6 no 0.004 0 0
3 10 CYS QB 58 no 25.0 100.0 0.011 0.011 0.000 5 3 no 0.000 0 0
3 12 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 13 ASP QB 65 no 45.0 100.0 0.073 0.073 0.000 4 0 no 0.000 0 0
3 17 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 20 TYR QB 19 no 85.0 100.0 0.086 0.086 0.000 11 4 no 0.002 0 0
3 21 LEU QB 22 no 100.0 100.0 0.725 0.725 0.000 11 6 no 0.003 0 0
3 21 LEU QD 10 no 100.0 100.0 16.395 16.395 0.000 24 9 no 0.002 0 0
3 22 ASP QB 38 no 95.0 100.0 0.053 0.053 0.000 8 0 no 0.003 0 0
3 23 TYR QB 61 no 85.0 100.0 0.087 0.087 0.000 5 4 no 0.002 0 0
3 24 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 26 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 27 LYS QB 46 no 15.0 100.0 0.007 0.007 0.000 7 0 no 0.000 0 0
3 27 LYS QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
3 28 TRP QB 28 no 45.0 100.0 0.019 0.019 0.000 10 6 no 0.000 0 0
3 29 VAL QG 1 no 100.0 100.0 9.499 9.499 0.000 34 5 no 0.004 0 0
3 31 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
3 32 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 33 ASP QB 64 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 36 VAL QG 16 no 100.0 100.0 4.999 4.999 0.000 13 2 no 0.002 0 0
3 37 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 38 HIS QB 31 no 75.0 100.0 0.197 0.197 0.000 9 0 no 0.000 0 0
stop_
save_
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