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 |
|
|
372374 |
1d8j   |
4721 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1d8j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 58.6
_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 0.071
_Stereo_assign_list.Total_e_high_states 28.914
_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 10 PHE QB 26 yes 100.0 100.0 0.287 0.287 0.000 6 0 no 0.000 0 0
1 13 LEU QB 8 yes 100.0 100.0 3.695 3.696 0.000 16 2 no 0.024 0 0
1 13 LEU QD 1 no 85.0 100.0 0.011 0.011 0.000 40 6 no 0.000 0 0
1 17 VAL QG 3 no 100.0 100.0 1.282 1.282 0.000 35 7 no 0.000 0 0
1 20 MET QB 14 yes 100.0 95.7 1.155 1.207 0.052 13 3 no 0.000 0 0
1 21 LYS QB 21 yes 100.0 100.0 0.950 0.950 0.000 9 0 no 0.039 0 0
1 25 GLN QB 28 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.067 0 0
1 25 GLN QG 29 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.089 0 0
1 32 LEU QB 10 yes 100.0 100.0 3.819 3.821 0.001 16 4 no 0.059 0 0
1 32 LEU QD 9 no 5.0 100.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 34 LEU QB 23 yes 100.0 100.0 0.262 0.262 0.000 8 0 no 0.000 0 0
1 35 ASP QB 27 yes 100.0 100.0 0.730 0.730 0.000 5 0 no 0.000 0 0
1 36 GLU QB 11 yes 100.0 100.0 0.638 0.638 0.000 15 8 no 0.039 0 0
1 38 LEU QB 18 yes 100.0 100.0 0.863 0.863 0.000 11 0 no 0.017 0 0
1 38 LEU QD 5 no 70.0 98.5 0.120 0.122 0.002 21 2 no 0.132 0 0
1 40 GLU QB 17 yes 100.0 99.9 1.162 1.163 0.001 11 0 no 0.061 0 0
1 50 GLN QB 16 yes 100.0 100.0 1.309 1.309 0.000 11 0 no 0.054 0 0
1 52 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 54 LEU QB 12 yes 100.0 100.0 2.678 2.678 0.000 14 4 no 0.046 0 0
1 54 LEU QD 4 no 100.0 100.0 1.044 1.044 0.000 27 5 no 0.000 0 0
1 59 LEU QB 13 yes 100.0 100.0 1.310 1.311 0.000 13 2 no 0.041 0 0
1 59 LEU QD 2 no 100.0 100.0 2.177 2.177 0.000 39 10 no 0.000 0 0
1 60 VAL QG 6 no 70.0 99.5 0.315 0.317 0.001 20 2 no 0.142 0 0
1 64 LYS QB 22 yes 100.0 100.0 2.823 2.823 0.000 9 2 no 0.038 0 0
1 67 VAL QG 7 no 100.0 100.0 0.615 0.615 0.000 17 0 no 0.000 0 0
1 69 ASP QB 24 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QB 15 yes 100.0 98.8 0.628 0.635 0.008 12 0 no 0.270 0 0
1 74 PHE QB 19 yes 75.0 99.5 0.133 0.133 0.001 11 3 no 0.055 0 0
1 75 LYS QB 20 yes 100.0 99.9 0.837 0.838 0.001 9 0 no 0.057 0 0
stop_
save_
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