Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617641 | 5j4p RC | 30055 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j4p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.321
_Stereo_assign_list.Total_e_high_states 20.917
_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' 19 no 100.0 100.0 0.011 0.011 0.000 12 2 no 0.111 0 0
1 1 DG Q2 29 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.042 0 0
1 2 DG Q2' 15 no 100.0 99.6 0.844 0.847 0.003 14 4 no 0.075 0 0
1 2 DG Q2 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 DG Q5' 2 no 100.0 92.8 0.077 0.083 0.006 22 6 no 0.085 0 0
1 3 DT Q2' 27 no 100.0 90.5 0.293 0.324 0.031 8 2 no 0.133 0 0
1 3 DT Q5' 30 no 100.0 0.1 0.000 0.015 0.015 6 2 no 0.133 0 0
1 4 DT Q2' 18 no 100.0 99.3 0.932 0.938 0.006 12 2 no 0.099 0 0
1 4 DT Q5' 7 no 100.0 93.5 0.409 0.437 0.028 16 6 no 0.125 0 0
1 5 DT Q2' 26 no 100.0 99.7 0.127 0.127 0.000 8 0 no 0.032 0 0
1 5 DT Q5' 14 no 0.0 0.0 0.000 0.011 0.011 14 4 no 0.094 0 0
1 6 DG Q2' 10 no 100.0 73.2 0.045 0.062 0.017 15 4 no 0.157 0 0
1 6 DG Q2 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 DG Q5' 28 no 40.0 24.1 0.005 0.021 0.016 8 4 no 0.157 0 0
1 7 DG Q2' 17 no 100.0 98.7 0.717 0.727 0.010 12 0 no 0.085 0 0
1 7 DG Q5' 39 no 100.0 99.8 1.049 1.051 0.002 1 1 no 0.057 0 0
1 8 DT Q2' 4 no 100.0 99.9 3.024 3.026 0.002 19 7 no 0.057 0 0
1 8 DT Q5' 25 no 100.0 99.9 0.021 0.021 0.000 10 6 no 0.009 0 0
1 9 DT Q2' 20 no 100.0 0.0 0.000 0.004 0.004 12 3 no 0.074 0 0
1 9 DT Q5' 1 no 100.0 99.6 1.912 1.920 0.007 27 9 no 0.110 0 0
1 10 DT Q2' 8 no 100.0 99.1 1.469 1.482 0.013 16 8 no 0.110 0 0
1 10 DT Q5' 5 no 100.0 97.5 0.264 0.271 0.007 17 9 no 0.072 0 0
1 11 DT Q2' 24 no 100.0 97.6 0.837 0.857 0.021 10 4 no 0.149 0 0
1 11 DT Q5' 3 no 100.0 99.1 2.641 2.666 0.025 21 7 no 0.149 0 0
1 12 DG Q2' 13 no 70.0 49.1 0.003 0.006 0.003 14 4 no 0.106 0 0
1 12 DG Q2 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DG Q5' 21 no 100.0 94.7 0.097 0.102 0.005 12 4 no 0.107 0 0
1 13 DG Q2' 23 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.000 0 0
1 13 DG Q2 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 DT Q2' 9 no 100.0 97.9 1.527 1.560 0.033 15 2 no 0.163 0 0
1 15 DT Q2' 11 no 100.0 98.8 0.211 0.213 0.002 14 2 no 0.048 0 0
1 15 DT Q5' 33 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.048 0 0
1 16 DT Q2' 16 no 100.0 26.6 0.003 0.013 0.010 13 4 no 0.104 0 0
1 16 DT Q5' 22 no 100.0 99.5 2.278 2.291 0.012 11 4 no 0.102 0 0
1 17 DG Q2' 6 no 100.0 100.0 0.040 0.040 0.000 16 4 no 0.000 0 0
1 17 DG Q2 31 no 100.0 98.6 1.739 1.764 0.025 5 2 no 0.163 0 0
1 17 DG Q5' 12 no 100.0 74.2 0.013 0.017 0.004 14 4 no 0.091 0 0
1 18 DG Q2' 32 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.073 0 0
1 18 DG Q2 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_