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 |
|
|
614658 |
2jr7   |
15377 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.002
_Stereo_assign_list.Total_e_high_states 3.338
_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 4 PHE QB 46 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 5 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 7 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.039 0 0
1 7 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 13 PHE QB 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.021 0 0
1 14 GLN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 18 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 19 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 20 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 PHE QB 5 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 24 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 PRO QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 27 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 31 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 33 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 36 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 36 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 37 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 38 ASP QB 1 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 39 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.020 0 0
1 39 LEU QD 8 no 100.0 100.0 2.966 2.966 0.000 12 2 no 0.000 0 0
1 40 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 42 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.041 0 0
1 43 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 45 VAL QG 30 no 90.0 100.0 0.345 0.345 0.000 7 0 no 0.026 0 0
1 48 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 49 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 53 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.003 0 0
1 54 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 55 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 56 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 VAL QG 2 no 100.0 100.0 0.025 0.025 0.000 15 0 no 0.167 0 0
1 58 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 60 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 63 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 68 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 73 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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