Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565590 | 2mb3 RC | 19387 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mb3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 10
_Stereo_assign_list.Total_e_low_states 0.226
_Stereo_assign_list.Total_e_high_states 30.107
_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 DT Q2' 17 no 100.0 67.6 0.173 0.257 0.083 6 0 no 0.595 0 1
1 2 DT Q2' 23 no 90.0 99.9 0.137 0.137 0.000 3 0 no 0.030 0 0
1 3 DG Q2' 6 no 90.0 80.6 0.117 0.145 0.028 10 1 no 0.161 0 0
1 3 DG Q2 36 no 100.0 99.9 2.024 2.026 0.002 1 0 no 0.073 0 0
1 4 DG Q2' 13 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.004 0 0
1 4 DG Q2 35 no 100.0 100.0 1.642 1.643 0.001 1 0 no 0.048 0 0
1 5 DG Q2' 22 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.138 0 0
1 5 DG Q2 34 no 100.0 100.0 1.448 1.448 0.000 1 0 no 0.031 0 0
1 6 DT Q2' 14 no 90.0 99.8 2.154 2.159 0.005 7 0 no 0.117 0 0
1 7 DT Q2' 12 no 100.0 99.8 1.722 1.724 0.003 8 0 no 0.140 0 0
1 8 DA Q2' 20 no 90.0 100.0 0.086 0.086 0.000 5 0 no 0.000 0 0
1 9 DG Q2' 4 no 100.0 92.8 0.365 0.394 0.028 12 0 no 0.131 0 0
1 9 DG Q2 33 no 100.0 99.9 2.041 2.043 0.001 1 0 no 0.080 0 0
1 10 DG Q2 32 no 100.0 100.0 0.943 0.943 0.000 1 0 no 0.028 0 0
1 11 DG Q2' 1 no 70.0 38.8 0.025 0.064 0.039 17 4 no 0.167 0 0
1 11 DG Q2 31 no 100.0 100.0 1.548 1.548 0.000 1 0 no 0.011 0 0
1 12 DT Q2' 11 no 100.0 100.0 0.502 0.502 0.000 8 0 no 0.008 0 0
1 13 DT Q2' 3 no 100.0 95.4 0.172 0.181 0.008 16 4 no 0.104 0 0
1 13 DT Q5' 2 no 20.0 43.0 0.005 0.012 0.007 17 8 no 0.106 0 0
1 14 DA Q2' 16 no 100.0 98.7 0.030 0.031 0.000 6 0 no 0.044 0 0
1 14 DA Q5' 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 15 DG Q2' 10 no 100.0 100.0 0.276 0.276 0.000 8 0 no 0.005 0 0
1 15 DG Q2 30 no 100.0 100.0 0.911 0.911 0.000 1 0 no 0.018 0 0
1 16 DG Q2 29 no 100.0 100.0 1.829 1.829 0.000 1 0 no 0.000 0 0
1 17 DG Q2' 19 no 100.0 2.0 0.000 0.005 0.005 5 0 no 0.127 0 0
1 17 DG Q2 28 no 100.0 99.8 1.006 1.008 0.002 1 0 no 0.076 0 0
1 18 DT Q2' 15 no 100.0 99.7 0.456 0.457 0.001 6 0 no 0.069 0 0
1 19 DT Q2' 9 no 100.0 99.9 0.848 0.849 0.001 8 0 no 0.061 0 0
1 21 DG Q2' 5 no 100.0 99.9 1.591 1.593 0.002 10 0 no 0.079 0 0
1 21 DG Q2 27 no 100.0 100.0 1.971 1.971 0.000 1 0 no 0.011 0 0
1 22 DG Q2' 18 no 40.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 22 DG Q2 26 no 100.0 100.0 1.290 1.290 0.000 1 0 no 0.039 0 0
1 23 DG Q2' 8 no 100.0 98.9 0.123 0.124 0.001 8 0 no 0.050 0 0
1 23 DG Q2 25 no 100.0 99.9 1.764 1.765 0.001 1 0 no 0.058 0 0
1 24 DA Q2' 7 no 80.0 62.8 0.009 0.014 0.005 8 0 no 0.121 0 0
1 24 DA Q6 24 no 100.0 100.0 2.638 2.638 0.000 1 0 no 0.001 0 0
stop_
save_