Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555195 | 2lm0 RC | 18094 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lm0
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 15
_Stereo_assign_list.Deassign_percentage 83.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 77.761
_Stereo_assign_list.Total_e_high_states 232.326
_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 25 LEU QD 9 no 90.0 57.8 1.132 1.957 0.825 26 2 yes 1.670 2 6
1 27 VAL QG 4 no 100.0 92.6 7.688 8.300 0.612 31 5 yes 0.853 0 9
1 31 LEU QD 16 no 50.0 30.7 3.049 9.917 6.868 16 0 yes 2.422 21 41
1 33 LEU QD 17 no 90.0 67.5 4.905 7.263 2.358 15 0 yes 2.762 7 8
1 34 LEU QD 2 no 70.0 33.2 9.499 28.623 19.123 41 4 yes 4.315 32 50
1 64 LEU QD 10 no 100.0 94.7 5.720 6.039 0.319 22 1 no 0.970 0 4
1 65 VAL QG 13 no 100.0 99.9 3.989 3.994 0.005 19 2 no 0.104 0 0
1 67 LEU QD 14 no 100.0 75.6 3.528 4.666 1.138 17 2 yes 1.013 4 12
1 71 LEU QD 11 no 100.0 58.4 5.999 10.270 4.271 21 5 yes 2.244 11 16
1 74 LEU QD 15 no 70.0 21.8 2.148 9.841 7.693 16 0 yes 5.007 12 16
1 80 LEU QD 12 no 30.0 6.9 0.716 10.442 9.725 19 0 yes 3.439 17 21
1 84 VAL QG 1 no 100.0 85.1 36.413 42.785 6.372 51 4 yes 2.370 16 43
1 86 LEU QD 18 no 100.0 72.4 3.063 4.231 1.169 14 0 yes 2.219 3 4
1 104 LEU QD 8 no 100.0 90.6 26.877 29.672 2.795 27 3 yes 1.563 10 24
1 107 LEU QD 5 no 100.0 71.3 6.426 9.018 2.592 30 0 yes 1.277 15 26
1 112 VAL QG 7 no 100.0 98.2 16.208 16.505 0.297 29 3 no 0.574 0 4
1 115 LEU QD 3 no 100.0 72.5 11.662 16.093 4.431 36 2 yes 1.886 16 22
1 119 LEU QD 6 no 90.0 43.6 5.544 12.710 7.166 29 1 yes 2.933 17 29
stop_
save_