NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431554 |
2jqh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jqh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 109.378
_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 10 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 11 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 12 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 24 no 100.0 100.0 1.118 1.118 0.000 11 0 no 0.000 0 0
1 13 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 15 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASP QB 25 no 100.0 100.0 2.375 2.375 0.000 11 1 no 0.002 0 0
1 17 LEU QB 8 no 100.0 100.0 3.931 3.931 0.000 19 5 no 0.002 0 0
1 17 LEU QD 4 no 100.0 100.0 11.738 11.738 0.000 37 13 no 0.002 0 0
1 19 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QB 36 no 100.0 100.0 4.969 4.969 0.000 9 2 no 0.000 0 0
1 23 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 11 no 100.0 100.0 1.772 1.772 0.000 17 5 no 0.000 0 0
1 24 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 25 ASP QB 13 no 100.0 100.0 0.490 0.490 0.000 16 2 no 0.000 0 0
1 28 GLY QA 71 no 100.0 100.0 0.915 0.915 0.000 3 0 no 0.000 0 0
1 29 ASN QB 12 no 100.0 100.0 0.876 0.876 0.000 17 6 no 0.001 0 0
1 29 ASN QD 30 no 100.0 100.0 4.583 4.583 0.000 10 3 no 0.001 0 0
1 30 TYR QB 16 no 100.0 100.0 0.754 0.754 0.000 14 8 no 0.001 0 0
1 31 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 GLU QB 19 no 100.0 100.0 2.085 2.085 0.000 13 8 no 0.001 0 0
1 32 GLU QG 37 no 100.0 100.0 0.375 0.375 0.000 9 3 no 0.000 0 0
1 34 LEU QB 15 no 100.0 100.0 3.375 3.375 0.000 14 4 no 0.001 0 0
1 34 LEU QD 2 no 100.0 100.0 13.454 13.454 0.000 40 12 no 0.000 0 0
1 35 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 10 no 100.0 100.0 1.179 1.179 0.000 18 4 no 0.000 0 0
1 36 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 37 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 21 no 100.0 100.0 4.917 4.917 0.000 12 0 no 0.000 0 0
1 38 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 VAL QG 1 no 100.0 100.0 22.850 22.850 0.000 41 11 no 0.006 0 0
1 42 GLN QB 41 no 100.0 100.0 1.106 1.106 0.000 8 0 no 0.000 0 0
1 42 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 PHE QB 17 no 100.0 100.0 1.618 1.618 0.000 13 2 no 0.000 0 0
1 45 LEU QB 34 no 100.0 100.0 2.458 2.458 0.000 10 5 no 0.001 0 0
1 45 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.003 0 0
1 46 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.001 0 0
1 48 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 LYS QB 28 no 100.0 100.0 0.217 0.217 0.000 10 0 no 0.000 0 0
1 49 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 49 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 TYR QB 46 no 100.0 100.0 1.348 1.348 0.000 6 0 no 0.001 0 0
1 53 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QB 39 no 100.0 100.0 0.921 0.921 0.000 8 0 no 0.000 0 0
1 59 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 61 ILE QG 18 no 100.0 100.0 2.555 2.555 0.000 13 3 no 0.002 0 0
1 62 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 9 no 100.0 100.0 2.722 2.722 0.000 18 1 no 0.002 0 0
1 64 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 65 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 67 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QB 26 no 100.0 100.0 2.958 2.958 0.000 11 2 no 0.000 0 0
1 69 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 70 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 74 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 75 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 10 no 0.001 0 0
1 76 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QG 22 no 100.0 100.0 0.457 0.457 0.000 12 3 no 0.000 0 0
1 77 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 LEU QB 27 no 100.0 99.9 0.037 0.037 0.000 11 4 no 0.012 0 0
1 79 LEU QD 3 no 100.0 100.0 11.226 11.226 0.000 38 15 no 0.007 0 0
1 80 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 81 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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