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 |
|
|
614865 |
5ua8   |
30219 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ua8
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.189
_Stereo_assign_list.Total_e_high_states 12.998
_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 GLY QA 31 no 50.0 100.0 0.009 0.009 0.000 4 0 no 0.000 0 0
1 2 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 3 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 4 ASP QB 27 no 100.0 98.3 0.650 0.662 0.011 5 0 no 0.184 0 0
1 5 ILE QG 4 no 100.0 98.0 0.213 0.218 0.004 16 0 no 0.070 0 0
1 6 LEU QB 7 no 100.0 99.9 1.982 1.984 0.002 14 3 no 0.055 0 0
1 6 LEU QD 20 no 100.0 100.0 0.697 0.697 0.000 9 3 no 0.000 0 0
1 7 LYS QB 11 no 90.0 99.2 3.380 3.408 0.028 12 5 no 0.176 0 0
1 7 LYS QD 26 no 100.0 99.6 1.413 1.419 0.005 6 3 no 0.082 0 0
1 7 LYS QE 30 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 7 LYS QG 19 no 100.0 99.8 0.047 0.047 0.000 10 7 no 0.029 0 0
1 8 GLY QA 6 no 100.0 96.2 0.006 0.007 0.000 14 0 no 0.027 0 0
1 11 LYS QB 32 no 100.0 100.0 0.002 0.002 0.000 4 1 no 0.127 0 0
1 11 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 11 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 ASP QB 10 no 100.0 100.0 0.051 0.051 0.000 12 0 no 0.000 0 0
1 13 ILE QG 1 no 100.0 99.5 0.604 0.607 0.003 18 0 no 0.081 0 0
1 15 GLY QA 9 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.038 0 0
1 16 HIS QB 16 no 100.0 97.2 0.795 0.817 0.023 10 0 no 0.200 0 0
1 17 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 18 3 no 0.000 0 0
1 17 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 19 SER QB 25 no 100.0 100.0 0.243 0.243 0.000 6 0 no 0.000 0 0
1 20 LYS QB 12 no 100.0 94.0 0.141 0.150 0.009 11 2 no 0.143 0 0
1 20 LYS QD 28 no 10.0 100.0 0.002 0.002 0.000 5 3 no 0.000 0 0
1 20 LYS QE 34 no 70.0 100.0 0.085 0.085 0.000 3 3 no 0.015 0 0
1 20 LYS QG 14 no 90.0 100.0 0.135 0.135 0.000 11 4 no 0.015 0 0
1 21 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 22 MET QB 8 no 100.0 99.1 0.100 0.101 0.001 14 4 no 0.043 0 0
1 22 MET QG 13 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 23 ASN QB 15 no 70.0 97.8 0.571 0.584 0.013 10 0 no 0.187 0 0
1 24 LYS QB 18 no 90.0 86.2 0.201 0.234 0.032 10 2 no 0.189 0 0
1 24 LYS QD 36 no 30.0 62.8 0.007 0.012 0.004 1 1 no 0.147 0 0
1 24 LYS QE 35 no 60.0 97.4 0.110 0.112 0.003 2 2 no 0.118 0 0
1 24 LYS QG 24 no 100.0 99.0 0.729 0.737 0.007 7 3 no 0.147 0 0
1 25 LEU QB 21 no 100.0 100.0 0.631 0.631 0.000 8 0 no 0.012 0 0
1 25 LEU QD 33 no 20.0 5.7 0.003 0.044 0.042 3 0 no 0.471 0 0
stop_
save_
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