Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604598 | 2n4m RC | 25672 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n4m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.111
_Stereo_assign_list.Total_e_high_states 53.751
_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 DG Q2 18 no 100.0 99.7 3.126 3.135 0.009 1 0 no 0.103 0 0
1 3 DG Q2 17 no 100.0 99.9 3.003 3.006 0.004 1 0 no 0.101 0 0
1 4 DC Q4 16 no 100.0 98.3 3.393 3.451 0.058 1 0 no 0.258 0 0
1 7 DG Q2 15 no 100.0 99.8 3.216 3.222 0.005 1 0 no 0.112 0 0
1 11 DG Q2 14 no 100.0 99.8 3.051 3.058 0.008 1 0 no 0.109 0 0
2 1 DA Q6 13 no 100.0 99.7 2.878 2.886 0.009 1 0 no 0.151 0 0
2 2 DC Q4 12 no 100.0 99.8 2.887 2.894 0.007 1 0 no 0.108 0 0
2 3 DA Q6 11 no 100.0 100.0 2.588 2.588 0.000 1 0 no 0.034 0 0
2 4 DA Q6 10 no 100.0 99.8 2.804 2.810 0.006 1 0 no 0.177 0 0
2 5 DA Q6 9 no 100.0 99.9 2.750 2.753 0.003 1 0 no 0.123 0 0
2 6 DC Q4 8 no 100.0 99.8 2.992 2.998 0.006 1 0 no 0.169 0 0
2 7 DA Q2' 2 no 100.0 0.0 0.000 2.495 2.495 2 0 yes 1.735 9 19
2 7 DA Q6 7 no 100.0 97.8 3.550 3.632 0.082 1 0 no 0.331 0 0
2 9 DG Q2 6 no 100.0 97.7 3.819 3.908 0.088 1 0 no 0.314 0 0
2 9 DG Q5' 1 no 100.0 0.0 0.000 2.320 2.320 2 0 yes 1.617 9 10
2 10 DC Q4 5 no 100.0 99.9 2.838 2.841 0.002 1 0 no 0.058 0 0
2 11 DA Q6 4 no 100.0 100.0 2.672 2.673 0.001 1 0 no 0.054 0 0
2 12 DC Q4 3 no 100.0 99.7 3.074 3.082 0.008 1 0 no 0.164 0 0
stop_
save_