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 |
|
|
506958 |
2e5r   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e5r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.004
_Stereo_assign_list.Total_e_high_states 61.034
_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 8 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 8 no 100.0 100.0 4.177 4.177 0.001 10 0 no 0.086 0 0
1 13 GLU QB 23 no 95.0 100.0 1.430 1.430 0.000 5 0 no 0.018 0 0
1 14 CYS QB 6 no 100.0 100.0 2.746 2.746 0.000 12 2 no 0.018 0 0
1 15 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 17 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 19 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 47 no 100.0 100.0 1.121 1.121 0.000 2 0 no 0.000 0 0
1 20 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 22 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 27 TYR QB 14 no 100.0 100.0 0.513 0.513 0.000 7 2 no 0.013 0 0
1 28 ARG QB 5 no 100.0 100.0 1.547 1.547 0.000 12 2 no 0.019 0 0
1 29 CYS QB 3 no 100.0 100.0 4.459 4.460 0.001 13 3 no 0.039 0 0
1 30 GLN QE 33 no 100.0 100.0 1.124 1.124 0.000 4 2 no 0.017 0 0
1 30 GLN QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.020 0 0
1 31 GLN QB 24 no 100.0 100.0 0.634 0.634 0.000 5 1 no 0.010 0 0
1 31 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 21 no 100.0 100.0 1.360 1.360 0.000 6 4 no 0.000 0 0
1 35 TYR QB 15 no 100.0 100.0 0.317 0.317 0.000 7 4 no 0.000 0 0
1 36 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 36 GLN QG 12 no 100.0 99.9 0.332 0.332 0.000 8 2 no 0.046 0 0
1 37 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 LEU QD 1 no 100.0 100.0 27.890 27.890 0.000 26 8 no 0.010 0 0
1 38 CYS QB 10 no 100.0 100.0 2.443 2.443 0.000 9 2 no 0.047 0 0
1 39 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QG 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 40 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 CYS QB 2 no 100.0 100.0 5.354 5.354 0.000 19 8 no 0.024 0 0
1 42 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 13 no 100.0 100.0 1.801 1.801 0.000 7 2 no 0.024 0 0
1 50 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 HIS QB 11 no 100.0 100.0 0.723 0.723 0.000 8 0 no 0.026 0 0
1 53 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 HIS QB 17 no 100.0 100.0 0.954 0.954 0.000 6 0 no 0.019 0 0
1 56 GLN QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QB 7 no 100.0 100.0 2.106 2.106 0.000 11 2 no 0.017 0 0
1 57 MET QG 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.048 0 0
1 58 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.017 0 0
1 59 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
stop_
save_
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