NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550206 |
2lsx   |
18452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 20.8
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 200.990
_Stereo_assign_list.Total_e_high_states 293.425
_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 2 DC Q2' 3 no 100.0 52.8 15.317 29.028 13.711 6 1 yes 2.265 40 49
1 2 DC Q4 10 no 100.0 26.3 4.080 15.533 11.453 5 1 yes 2.473 36 48
1 3 DG Q2' 9 no 100.0 24.7 4.814 19.477 14.663 5 1 yes 4.156 30 36
1 3 DG Q2 17 yes 100.0 37.3 2.891 7.743 4.852 3 1 yes 3.097 10 23
1 4 DT Q2' 24 no 100.0 0.0 0.000 3.443 3.443 2 0 yes 2.079 10 13
1 5 DT Q2' 13 yes 90.0 5.4 0.333 6.161 5.828 3 0 yes 1.879 20 20
1 7 DC Q2' 2 no 100.0 54.1 15.670 28.943 13.273 6 1 yes 2.350 40 50
1 7 DC Q4 8 no 100.0 26.6 3.126 11.767 8.641 5 1 yes 1.925 25 44
1 8 DG Q2' 7 no 100.0 14.0 5.153 36.744 31.591 5 1 yes 4.529 39 40
1 8 DG Q2 16 yes 100.0 61.3 2.570 4.195 1.625 3 1 yes 1.299 6 14
1 9 DT Q2' 23 no 100.0 0.0 0.000 2.680 2.680 2 0 yes 2.072 9 18
1 10 DT Q2' 22 no 100.0 0.0 0.000 2.495 2.495 2 0 yes 1.761 10 12
2 2 DC Q2' 12 no 70.0 0.0 0.000 5.594 5.594 4 0 yes 1.852 20 30
2 2 DC Q4 6 no 100.0 30.1 3.075 10.209 7.135 5 1 yes 2.004 22 40
2 3 DG Q2' 11 no 20.0 0.0 0.000 15.798 15.798 4 0 yes 4.722 23 27
2 3 DG Q2 15 yes 90.0 61.6 4.057 6.590 2.533 3 1 yes 2.474 6 16
2 4 DT Q2' 21 no 100.0 0.0 0.000 4.090 4.090 2 0 yes 2.059 12 17
2 5 DT Q2' 20 no 0.0 0.0 0.000 2.113 2.113 2 0 yes 1.695 10 10
2 7 DC Q2' 1 no 100.0 54.1 16.063 29.714 13.651 6 1 yes 2.303 40 47
2 7 DC Q4 5 no 100.0 30.5 4.980 16.331 11.350 5 1 yes 2.206 37 50
2 8 DG Q2' 4 no 100.0 28.4 4.882 17.219 12.337 5 1 yes 2.434 34 37
2 8 DG Q2 14 yes 100.0 46.7 5.423 11.619 6.196 3 1 yes 3.398 9 20
2 9 DT Q2' 19 no 0.0 0.0 0.000 3.826 3.826 2 0 yes 2.042 10 14
2 10 DT Q2' 18 no 0.0 0.0 0.000 2.113 2.113 2 0 yes 1.663 8 10
stop_
save_
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