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 |
|
|
559511 |
2lw3   |
18602 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lw3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 0.091
_Stereo_assign_list.Total_e_high_states 0.232
_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 1 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 5 TYR QB 6 no 0.0 0.0 0.000 0.000 0.000 9 0 no 0.014 0 0
1 6 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 39 no 40.0 100.0 0.126 0.126 0.000 3 0 no 0.008 0 0
1 9 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 16 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 20 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.017 0 0
1 22 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ASN QB 60 no 40.0 94.0 0.004 0.004 0.000 1 0 no 0.072 0 0
1 25 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QG 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.020 0 0
1 28 ARG QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 28 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 30 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 36 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 37 SER QB 3 no 5.0 13.2 0.001 0.006 0.005 10 0 no 0.308 0 0
1 38 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 49 GLY QA 1 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.015 0 0
1 50 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLY QA 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 11 no 30.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 58 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 15 no 100.0 0.0 0.000 0.085 0.085 6 0 no 0.950 0 2
1 60 ILE QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 61 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.012 0 0
1 63 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 63 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 70 VAL QG 58 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 71 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.015 0 0
1 73 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 78 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 VAL QG 57 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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