Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578256 | 2m9p RC | 19305 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_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 0.282
_Stereo_assign_list.Total_e_high_states 19.169
_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 6 LEU QD 5 no 100.0 99.5 2.447 2.460 0.013 6 4 no 0.209 0 0
1 8 LEU QD 18 no 20.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 29 LEU QD 17 no 100.0 94.3 0.797 0.845 0.048 2 0 no 0.391 0 0
1 88 GLN QE 9 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.149 0 0
1 113 VAL QG 11 no 60.0 100.0 0.474 0.474 0.000 3 0 no 0.000 0 0
1 118 VAL QG 4 no 80.0 87.7 0.398 0.454 0.056 6 0 no 0.421 0 0
1 119 LEU QD 1 no 100.0 97.3 2.068 2.125 0.057 9 4 no 0.382 0 0
1 120 MET QG 8 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 133 VAL QG 16 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.100 0 0
1 137 LEU QD 6 no 100.0 98.8 0.970 0.982 0.012 5 0 no 0.179 0 0
1 158 VAL QG 21 no 20.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 159 LEU QD 7 no 100.0 99.8 5.239 5.249 0.010 4 0 no 0.180 0 0
1 161 LEU QD 3 no 100.0 100.0 0.663 0.663 0.000 8 0 no 0.041 0 0
1 170 VAL QG 15 no 10.0 100.0 0.004 0.004 0.000 2 0 no 0.001 0 0
1 176 LEU QD 14 no 50.0 96.0 0.854 0.890 0.036 2 0 no 0.501 0 1
1 187 VAL QG 10 no 60.0 93.4 0.315 0.337 0.022 4 2 no 0.323 0 0
1 189 LEU QD 19 no 50.0 99.1 0.261 0.263 0.002 1 0 no 0.106 0 0
1 210 LEU QD 13 no 100.0 99.7 1.621 1.626 0.006 2 0 no 0.236 0 0
1 215 VAL QG 2 no 80.0 99.6 2.196 2.205 0.009 8 0 no 0.201 0 0
1 216 VAL QG 12 no 60.0 97.8 0.136 0.139 0.003 2 0 no 0.129 0 0
1 223 VAL QG 20 no 90.0 100.0 0.430 0.430 0.000 1 1 no 0.006 0 0
stop_
save_