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 |
|
|
428253 |
2i5o   |
15160 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2i5o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 15
_Stereo_assign_list.Total_e_low_states 0.047
_Stereo_assign_list.Total_e_high_states 52.686
_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 GLU QB 34 no 86.7 100.0 0.100 0.100 0.000 8 0 no 0.006 0 0
1 8 ASP QB 20 no 100.0 96.2 0.064 0.066 0.002 13 2 no 0.110 0 0
1 9 GLN QB 15 no 100.0 99.8 0.001 0.001 0.000 15 7 no 0.055 0 0
1 9 GLN QE 42 no 100.0 100.0 0.000 0.000 0.000 6 6 no 0.006 0 0
1 9 GLN QG 21 no 86.7 99.4 0.141 0.142 0.001 13 7 no 0.036 0 0
1 10 VAL QG 12 no 100.0 100.0 0.409 0.409 0.000 16 4 no 0.034 0 0
1 11 PRO QB 19 no 100.0 94.6 0.011 0.012 0.001 14 6 no 0.135 0 0
1 11 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 12 CYS QB 5 no 100.0 100.0 2.382 2.382 0.000 19 3 no 0.000 0 0
1 14 LYS QB 7 no 100.0 99.4 0.609 0.613 0.003 18 4 no 0.081 0 0
1 14 LYS QD 16 no 100.0 99.7 0.449 0.450 0.001 15 8 no 0.060 0 0
1 15 CYS QB 38 no 100.0 100.0 0.159 0.159 0.000 7 0 no 0.000 0 0
1 16 GLY QA 39 no 100.0 99.7 0.224 0.224 0.001 7 4 no 0.047 0 0
1 17 SER QB 29 no 100.0 100.0 0.003 0.003 0.000 10 2 no 0.082 0 0
1 18 LEU QB 25 no 100.0 100.0 0.001 0.001 0.000 12 4 no 0.048 0 0
1 18 LEU QD 3 no 100.0 100.0 11.828 11.828 0.000 20 8 no 0.038 0 0
1 19 VAL QG 1 no 100.0 100.0 22.151 22.151 0.000 39 19 no 0.000 0 0
1 20 PRO QB 26 no 100.0 100.0 0.254 0.254 0.000 12 5 no 0.000 0 0
1 20 PRO QD 4 no 100.0 100.0 3.054 3.055 0.001 20 16 no 0.044 0 0
1 20 PRO QG 37 no 100.0 100.0 0.230 0.230 0.000 8 4 no 0.000 0 0
1 21 VAL QG 11 no 100.0 99.7 2.753 2.762 0.009 16 4 no 0.147 0 0
1 22 TRP QB 28 no 100.0 99.9 1.233 1.234 0.001 10 0 no 0.048 0 0
1 23 ASP QB 14 no 100.0 100.0 0.546 0.546 0.000 15 7 no 0.006 0 0
1 24 MET QB 8 no 100.0 100.0 1.181 1.181 0.000 18 12 no 0.026 0 0
1 24 MET QG 2 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.034 0 0
1 25 PRO QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QD 6 no 100.0 99.9 1.158 1.158 0.001 19 6 no 0.054 0 0
1 25 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QB 24 no 80.0 94.3 0.166 0.176 0.010 12 4 no 0.138 0 0
1 26 GLU QG 36 no 20.0 100.0 0.039 0.039 0.000 8 4 no 0.000 0 0
1 27 HIS QB 10 no 100.0 98.9 1.021 1.032 0.011 16 4 no 0.136 0 0
1 28 MET QB 17 no 100.0 99.9 0.532 0.533 0.001 14 0 no 0.039 0 0
1 29 ASP QB 33 no 100.0 100.0 0.375 0.375 0.000 8 0 no 0.000 0 0
1 30 TYR QB 22 no 100.0 100.0 0.281 0.281 0.000 12 0 no 0.000 0 0
1 31 HIS QB 9 no 100.0 100.0 0.404 0.404 0.000 16 4 no 0.025 0 0
1 32 PHE QB 27 no 46.7 92.3 0.044 0.048 0.004 10 0 no 0.105 0 0
1 34 LEU QB 18 no 100.0 99.5 0.076 0.076 0.000 14 4 no 0.042 0 0
1 34 LEU QD 13 no 100.0 100.0 0.000 0.000 0.000 15 4 no 0.061 0 0
1 35 GLU QG 32 no 100.0 100.0 0.480 0.480 0.000 8 0 no 0.000 0 0
1 36 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 LEU QD 23 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.009 0 0
1 37 GLN QB 30 no 100.0 100.0 0.279 0.279 0.000 10 4 no 0.000 0 0
1 37 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 38 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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