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 |
|
|
395739 |
1rzs   |
6185 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rzs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 21
_Stereo_assign_list.Total_e_low_states 0.046
_Stereo_assign_list.Total_e_high_states 66.276
_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 QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 1 MET QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 TYR QB 8 no 100.0 100.0 0.313 0.313 0.000 13 0 no 0.006 0 0
1 3 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LYS QD 24 no 19.0 100.0 0.011 0.011 0.000 4 2 no 0.005 0 0
1 3 LYS QE 23 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 5 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 VAL QG 4 no 100.0 99.5 6.871 6.902 0.031 19 2 no 0.183 0 0
1 7 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 9 HIS QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 PHE QB 3 no 100.0 99.8 0.006 0.006 0.000 19 2 no 0.012 0 0
1 11 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 14 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 16 VAL QG 5 no 100.0 99.7 3.579 3.591 0.012 17 3 no 0.131 0 0
1 18 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QD 2 no 100.0 100.0 11.436 11.436 0.000 22 4 no 0.011 0 0
1 22 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 VAL QG 1 no 100.0 100.0 25.629 25.629 0.000 61 11 no 0.014 0 0
1 29 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 30 TRP QB 6 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.005 0 0
1 33 VAL QG 7 no 100.0 100.0 8.423 8.423 0.000 14 0 no 0.021 0 0
1 35 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 38 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 42 LEU QD 17 no 100.0 100.0 8.095 8.095 0.000 5 0 no 0.042 0 0
1 44 ILE QG 11 no 0.0 0.0 0.000 0.002 0.002 8 0 no 0.103 0 0
1 45 VAL QG 43 no 4.8 99.4 0.001 0.001 0.000 1 0 no 0.009 0 0
1 50 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 18 no 100.0 100.0 1.864 1.864 0.000 5 2 no 0.015 0 0
1 52 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TYR QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
stop_
save_
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