Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562042 | 2m7o RC | 19198 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m7o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 66.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 58.703
_Stereo_assign_list.Total_e_high_states 163.121
_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 16 no 90.0 85.5 2.587 3.024 0.437 5 1 yes 2.120 2 4
1 10 GLN QE 17 no 80.0 87.1 0.076 0.087 0.011 5 3 no 0.112 0 0
1 13 LEU QD 3 no 60.0 37.2 3.663 9.838 6.176 24 7 yes 2.893 79 123
1 17 VAL QG 1 no 100.0 98.0 24.848 25.348 0.500 29 7 yes 1.416 2 11
1 25 GLY QA 14 no 100.0 99.9 1.375 1.377 0.002 5 0 no 0.079 0 0
1 30 LEU QD 6 no 50.0 3.5 0.442 12.555 12.114 23 8 yes 2.774 56 83
1 31 TYR QD 8 no 100.0 100.0 43.073 43.090 0.018 12 1 no 0.113 0 0
1 32 VAL QG 2 no 75.0 64.2 9.468 14.754 5.286 25 8 yes 3.722 21 49
1 33 GLN QE 19 no 50.0 44.3 0.003 0.006 0.004 4 2 no 0.179 0 0
1 34 VAL QG 12 no 40.0 33.8 2.654 7.845 5.190 8 4 yes 2.534 30 39
1 39 LEU QD 11 no 85.0 92.1 1.717 1.864 0.147 8 2 yes 1.052 1 4
1 42 LEU QD 10 no 70.0 42.9 1.896 4.417 2.521 8 2 yes 1.976 18 23
1 44 GLY QA 7 yes 100.0 51.0 4.774 9.362 4.589 18 9 yes 2.823 18 27
1 45 GLY QA 13 no 60.0 77.8 0.028 0.036 0.008 7 1 no 0.330 0 0
1 46 VAL QG 5 no 60.0 23.6 4.103 17.367 13.265 23 6 yes 3.528 79 134
1 51 GLY QA 21 no 100.0 99.1 0.888 0.897 0.008 3 0 no 0.096 0 0
1 57 VAL QG 9 no 80.0 41.6 0.337 0.809 0.472 9 0 yes 1.273 2 13
1 60 ASN QD 15 yes 100.0 99.2 0.288 0.290 0.002 5 1 no 0.082 0 0
1 63 LEU QD 4 no 55.0 10.5 0.865 8.219 7.354 23 6 yes 3.158 55 90
1 69 VAL QG 18 no 60.0 84.0 0.911 1.084 0.173 4 1 yes 1.200 1 4
1 70 LEU QD 20 no 60.0 49.8 0.424 0.852 0.427 3 0 yes 1.825 5 9
stop_
save_