Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384588 | 1kma RC | 5276 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kma
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_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 0.142
_Stereo_assign_list.Total_e_high_states 0.142
_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 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 5 PRO QB 19 no 100.0 0.0 0.000 0.002 0.002 14 12 no 0.081 0 0
1 5 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 9 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.064 0 0
1 9 PRO QD 45 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.077 0 0
1 10 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 42 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.088 0 0
1 12 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 13 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 14 ARG QB 37 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.081 0 0
1 14 ARG QG 36 no 0.0 0.0 0.000 0.002 0.002 8 4 no 0.090 0 0
1 15 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 46 28 no 0.000 0 0
1 16 CYS QB 22 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.086 0 0
1 17 GLY QA 13 no 100.0 0.0 0.000 0.007 0.007 16 8 no 0.084 0 0
1 18 SER QB 34 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.102 0 0
1 19 ASP QB 33 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.084 0 0
1 20 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 21 ASN QD 50 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.084 0 0
1 23 TYR QB 15 no 100.0 0.0 0.000 0.004 0.004 16 12 no 0.077 0 0
1 25 ASN QB 7 no 100.0 0.0 0.000 0.001 0.001 26 20 no 0.052 0 0
1 25 ASN QD 32 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.073 0 0
1 26 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 26 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 26 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 27 CYS QB 18 no 100.0 0.0 0.000 0.010 0.010 14 8 no 0.093 0 0
1 28 MET QB 11 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.089 0 0
1 29 LEU QB 5 no 100.0 0.0 0.000 0.009 0.009 28 20 no 0.099 0 0
1 29 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 46 32 no 0.000 0 0
1 31 CYS QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 33 LYS QB 10 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.052 0 0
1 33 LYS QD 6 no 85.0 0.0 0.000 0.015 0.015 26 12 no 0.102 0 0
1 33 LYS QE 26 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.060 0 0
1 33 LYS QG 35 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.060 0 0
1 34 HIS QB 29 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.096 0 0
1 35 GLU QB 31 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.095 0 0
1 35 GLU QG 21 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.082 0 0
1 36 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.037 0 0
1 37 ASN QB 9 no 100.0 0.0 0.000 0.009 0.009 24 16 no 0.097 0 0
1 37 ASN QD 12 no 100.0 0.0 0.000 0.005 0.005 16 8 no 0.074 0 0
1 38 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 38 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 30 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.085 0 0
1 40 LEU QB 8 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 40 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 36 24 no 0.000 0 0
1 41 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 42 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 42 GLN QE 16 no 100.0 0.0 0.000 0.003 0.003 16 16 no 0.085 0 0
1 43 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 44 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 44 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.085 0 0
1 46 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 43 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.081 0 0
1 48 CYS QB 20 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.086 0 0
1 53 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_