NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373792 |
1e0g   |
4680 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e0g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_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 0.136
_Stereo_assign_list.Total_e_high_states 24.597
_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 2 SER QB 12 no 100.0 100.0 1.020 1.020 0.000 5 0 no 0.000 0 0
1 7 VAL QG 1 no 100.0 100.0 8.439 8.439 0.000 32 9 no 0.000 0 0
1 8 ARG QB 17 no 100.0 100.0 0.517 0.517 0.000 2 0 no 0.000 0 0
1 11 ASP QB 8 no 100.0 99.7 0.097 0.097 0.000 10 2 no 0.064 0 0
1 13 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 20 HIS QB 9 no 100.0 97.6 0.453 0.464 0.011 10 6 no 0.119 0 0
1 22 VAL QG 2 no 100.0 98.6 3.335 3.383 0.047 29 7 no 0.167 0 0
1 26 ASP QB 16 no 100.0 100.0 0.112 0.112 0.000 2 0 no 0.000 0 0
1 27 VAL QG 4 no 100.0 100.0 1.681 1.681 0.000 22 6 no 0.028 0 0
1 28 MET QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 ASN QD 7 no 15.0 99.8 0.030 0.030 0.000 14 4 no 0.028 0 0
1 37 LEU QB 14 no 100.0 100.0 0.500 0.500 0.000 3 1 no 0.000 0 0
1 37 LEU QD 10 no 95.0 72.7 0.012 0.017 0.005 9 4 no 0.114 0 0
1 38 GLN QB 19 no 65.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
1 41 ASP QB 15 no 100.0 100.0 0.079 0.079 0.000 3 2 no 0.000 0 0
1 43 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 43 LEU QD 6 no 100.0 98.2 0.264 0.269 0.005 19 5 no 0.114 0 0
1 45 LEU QB 18 no 100.0 98.2 1.565 1.594 0.029 1 0 no 0.200 0 0
1 45 LEU QD 3 no 100.0 99.5 5.097 5.124 0.028 26 7 no 0.167 0 0
1 47 VAL QG 5 no 100.0 99.1 1.190 1.201 0.011 21 2 no 0.095 0 0
stop_
save_
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