Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556925 | 4b1q RC | 18897 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4b1q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 32.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.890
_Stereo_assign_list.Total_e_high_states 32.236
_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 4 LEU QD 17 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 5 VAL QG 4 no 100.0 0.0 0.000 0.466 0.466 14 4 yes 1.005 1 12
1 6 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 2 no 100.0 56.9 1.377 2.421 1.044 18 4 yes 1.458 8 19
1 6 PRO QG 14 no 100.0 75.6 1.552 2.054 0.502 8 0 no 0.984 0 13
1 7 SER QB 5 no 100.0 97.9 0.217 0.222 0.005 13 2 no 0.243 0 0
1 8 GLN QB 15 no 100.0 100.0 0.920 0.920 0.000 7 2 no 0.031 0 0
1 8 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 9 ILE QG 13 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.057 0 0
1 12 CYS QB 1 no 100.0 55.8 5.089 9.123 4.034 19 1 yes 2.964 18 20
1 13 CYS QB 12 no 100.0 0.0 0.000 0.069 0.069 8 0 yes 1.139 1 1
1 14 GLY QA 18 no 100.0 99.3 1.848 1.861 0.012 5 0 no 0.288 0 0
1 15 TYR QB 6 no 100.0 99.9 5.492 5.497 0.005 13 3 no 0.104 0 0
1 16 ASN QB 8 yes 75.0 24.1 0.504 2.092 1.587 12 2 yes 1.435 14 25
1 16 ASN QD 9 no 100.0 0.0 0.000 0.713 0.713 10 4 yes 1.814 5 10
1 18 GLY QA 11 no 100.0 70.1 2.544 3.628 1.084 8 0 yes 1.638 10 19
1 20 MET QB 20 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.537 0 1
1 20 MET QG 16 no 100.0 0.0 0.000 0.316 0.316 6 0 yes 1.685 2 6
1 21 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 10 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.157 0 0
1 25 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 25 MET QG 7 no 95.0 0.0 0.000 0.004 0.004 12 0 no 0.197 0 0
1 26 CYS QB 3 no 100.0 99.9 2.802 2.804 0.002 14 0 no 0.180 0 0
1 30 CYS QB 22 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.085 0 0
stop_
save_