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 |
|
|
388408 |
1n4n   |
5612 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n4n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_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 0.102
_Stereo_assign_list.Total_e_high_states 21.062
_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 3 CYS QB 5 no 100.0 99.7 3.124 3.134 0.010 9 3 no 0.155 0 0
1 6 GLU QB 16 no 100.0 88.2 0.160 0.182 0.022 4 0 no 0.239 0 0
1 7 CYS QB 14 no 100.0 100.0 3.225 3.225 0.000 5 2 no 0.028 0 0
1 8 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TRP QB 10 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.061 0 0
1 13 VAL QG 7 no 65.0 100.0 0.372 0.372 0.000 7 0 no 0.000 0 0
1 16 ASN QB 12 no 95.0 100.0 0.024 0.024 0.000 6 0 no 0.000 0 0
1 19 PRO QB 11 no 100.0 0.1 0.000 0.014 0.014 6 0 no 0.173 0 0
1 21 VAL QG 3 no 60.0 100.0 0.144 0.144 0.000 14 2 no 0.000 0 0
1 23 CYS QB 6 no 100.0 98.7 0.482 0.488 0.006 7 0 no 0.152 0 0
1 24 CYS QB 2 no 100.0 99.8 2.674 2.681 0.006 15 7 no 0.139 0 0
1 28 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QB 1 no 100.0 99.8 4.553 4.561 0.008 17 8 no 0.098 0 0
1 31 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 33 HIS QB 15 no 100.0 99.4 1.404 1.412 0.008 4 0 no 0.164 0 0
1 38 LEU QB 13 no 45.0 89.9 0.085 0.095 0.010 5 0 no 0.137 0 0
1 41 CYS QB 22 no 75.0 100.0 0.048 0.048 0.000 1 1 no 0.000 0 0
1 42 LEU QB 4 no 100.0 99.6 3.145 3.159 0.014 12 0 no 0.125 0 0
1 43 CYS QB 9 no 100.0 99.7 1.439 1.442 0.004 7 3 no 0.098 0 0
1 45 LYS QB 8 no 90.0 100.0 0.054 0.054 0.000 7 2 no 0.000 0 0
1 45 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.038 0 0
1 47 CYS QB 17 no 25.0 100.0 0.028 0.028 0.000 3 1 no 0.000 0 0
stop_
save_
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