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 |
|
|
454316 |
2yuo   |
10194 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yuo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 183.034
_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 7 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 9 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 LYS QD 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 LYS QE 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 13 LEU QD 7 no 100.0 100.0 16.335 16.335 0.000 27 4 no 0.001 0 0
1 14 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 14 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 16 PHE QB 19 no 100.0 100.0 0.574 0.574 0.000 14 0 no 0.000 0 0
1 17 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ARG QB 9 no 100.0 100.0 2.861 2.861 0.000 24 11 no 0.000 0 0
1 18 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 18 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 21 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 8 no 100.0 100.0 4.835 4.835 0.000 25 7 no 0.000 0 0
1 23 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 LEU QB 11 no 100.0 100.0 3.286 3.286 0.000 21 8 no 0.001 0 0
1 24 LEU QD 1 no 100.0 100.0 30.894 30.894 0.000 45 13 no 0.003 0 0
1 25 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 26 PHE QB 25 no 100.0 100.0 0.915 0.915 0.000 14 8 no 0.004 0 0
1 27 ARG QB 40 no 100.0 100.0 0.516 0.516 0.000 8 0 no 0.000 0 0
1 27 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LYS QG 14 no 100.0 100.0 1.384 1.384 0.000 18 2 no 0.000 0 0
1 29 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 ASP QB 10 no 100.0 100.0 2.495 2.495 0.000 21 8 no 0.001 0 0
1 31 ILE QG 50 no 100.0 100.0 0.750 0.750 0.000 6 0 no 0.001 0 0
1 32 ILE QG 29 no 100.0 100.0 1.445 1.445 0.000 13 7 no 0.001 0 0
1 34 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 35 ILE QG 12 no 100.0 100.0 1.316 1.316 0.000 21 9 no 0.000 0 0
1 36 SER QB 31 no 100.0 100.0 2.627 2.627 0.000 12 4 no 0.007 0 0
1 37 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 40 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 43 TRP QB 17 no 100.0 100.0 0.758 0.758 0.000 16 0 no 0.007 0 0
1 44 VAL QG 3 no 100.0 100.0 36.341 36.341 0.000 36 14 no 0.004 0 0
1 45 GLY QA 5 no 100.0 100.0 3.979 3.979 0.000 28 8 no 0.004 0 0
1 46 GLU QB 20 no 100.0 100.0 0.774 0.774 0.000 14 1 no 0.000 0 0
1 47 LEU QB 13 no 100.0 100.0 2.935 2.935 0.000 20 10 no 0.001 0 0
1 47 LEU QD 6 no 100.0 100.0 9.374 9.374 0.000 28 13 no 0.001 0 0
1 48 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 LEU QB 44 no 100.0 100.0 1.535 1.535 0.000 8 3 no 0.003 0 0
1 50 LEU QD 24 no 100.0 100.0 1.561 1.561 0.000 14 7 no 0.001 0 0
1 51 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 52 GLY QA 28 no 100.0 100.0 2.548 2.548 0.000 13 7 no 0.000 0 0
1 53 TRP QB 33 no 100.0 100.0 1.307 1.307 0.000 10 4 no 0.018 0 0
1 54 PHE QB 15 no 100.0 100.0 1.284 1.284 0.000 18 8 no 0.000 0 0
1 55 PRO QB 26 no 95.0 100.0 0.132 0.132 0.000 13 1 no 0.000 0 0
1 55 PRO QD 22 no 100.0 100.0 1.556 1.556 0.000 14 4 no 0.000 0 0
1 55 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 PHE QB 16 no 100.0 100.0 5.222 5.222 0.000 17 6 no 0.000 0 0
1 59 VAL QG 2 no 100.0 100.0 29.302 29.302 0.000 39 5 no 0.002 0 0
1 60 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 62 LEU QB 27 no 100.0 100.0 0.677 0.678 0.000 13 3 no 0.025 0 0
1 62 LEU QD 4 no 100.0 100.0 13.515 13.515 0.000 29 9 no 0.002 0 0
1 63 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 71 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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