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 |
|
|
530311 |
4a53   |
18041 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4a53
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 5.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.980
_Stereo_assign_list.Total_e_high_states 58.361
_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 VAL QG 35 no 100.0 100.0 1.302 1.302 0.000 1 0 no 0.000 0 0
1 10 PHE QD 23 no 100.0 100.0 17.343 17.343 0.000 2 0 no 0.001 0 0
1 11 TYR QD 10 no 100.0 96.4 3.599 3.735 0.136 3 0 no 0.619 0 3
1 11 TYR QE 9 no 100.0 99.9 1.971 1.973 0.002 3 0 no 0.082 0 0
1 12 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 8 no 100.0 0.0 0.000 0.433 0.433 3 0 yes 0.841 0 17
1 18 LEU QB 36 no 100.0 100.0 0.876 0.876 0.000 1 1 no 0.000 0 0
1 18 LEU QD 3 no 100.0 100.0 2.572 2.572 0.000 7 2 no 0.000 0 0
1 20 ASN QB 32 no 100.0 100.0 0.860 0.860 0.000 1 0 no 0.007 0 0
1 20 ASN QD 31 no 100.0 100.0 0.416 0.416 0.000 1 0 no 0.053 0 0
1 21 ASN QD 30 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 23 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 29 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.126 0 0
1 27 GLY QA 4 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.224 0 0
1 28 VAL QG 1 no 100.0 100.0 8.224 8.224 0.000 9 4 no 0.000 0 0
1 31 ASN QB 28 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 32 PHE QD 21 no 100.0 100.0 14.806 14.806 0.000 2 0 no 0.027 0 0
1 33 ASP QB 20 no 100.0 100.0 1.446 1.446 0.000 2 0 no 0.000 0 0
1 39 LEU QD 19 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.000 0 0
1 40 GLN QB 7 no 100.0 100.0 2.267 2.267 0.000 3 0 no 0.024 0 0
1 40 GLN QG 27 no 100.0 100.0 0.276 0.276 0.000 1 0 no 0.000 0 0
1 41 LEU QD 2 no 70.0 100.0 0.010 0.010 0.000 7 0 no 0.000 0 0
1 43 LEU QD 5 no 100.0 0.0 0.000 0.395 0.395 5 2 yes 0.695 0 17
1 47 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 49 LYS QG 17 no 50.0 99.9 0.466 0.466 0.000 2 0 no 0.031 0 0
1 52 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 LYS QG 16 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.118 0 0
1 57 LYS QB 15 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 58 ASP QB 11 no 100.0 100.0 0.934 0.934 0.000 3 3 no 0.000 0 0
1 60 ARG QD 14 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.101 0 0
1 60 ARG QG 13 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 62 LEU QB 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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