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 |
|
|
543815 |
2lsz   |
18453 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsz
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 6
_Stereo_assign_list.Deassign_percentage 28.6
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 5.940
_Stereo_assign_list.Total_e_high_states 18.889
_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 DC Q2' 15 no 100.0 100.0 0.838 0.838 0.000 10 0 no 0.000 0 0
1 2 DG Q2' 5 no 100.0 46.8 0.643 1.374 0.732 15 0 yes 0.613 0 26
1 3 DT Q2' 6 no 100.0 26.4 0.329 1.246 0.917 14 0 yes 0.992 0 26
1 4 DA Q2' 18 no 100.0 100.0 0.158 0.158 0.000 9 0 no 0.000 0 0
1 5 DC Q2' 19 no 100.0 100.0 0.059 0.059 0.000 7 0 no 0.000 0 0
1 7 DC Q2' 17 no 100.0 29.8 0.160 0.536 0.376 9 0 yes 0.652 0 26
1 8 DA Q2' 3 no 100.0 65.6 1.720 2.622 0.902 16 1 yes 0.672 0 37
1 9 DT Q2' 2 no 100.0 40.8 0.831 2.040 1.208 16 1 yes 1.102 26 26
1 10 DG Q2' 14 no 100.0 100.0 0.093 0.093 0.000 11 0 no 0.000 0 0
1 11 DC Q2' 13 no 100.0 98.6 2.139 2.170 0.030 11 0 no 0.209 0 0
2 1 DG Q2' 9 no 100.0 100.0 0.100 0.100 0.000 12 0 no 0.000 0 0
2 2 DC Q2' 8 no 100.0 100.0 1.875 1.875 0.000 12 0 no 0.000 0 0
2 3 DA Q2' 1 no 100.0 2.9 0.030 1.035 1.005 16 0 yes 0.909 0 35
2 4 DT Q2' 12 no 100.0 87.0 1.500 1.724 0.224 11 0 no 0.501 0 1
2 5 DG Q2' 21 no 100.0 100.0 0.314 0.314 0.000 6 0 no 0.000 0 0
2 6 DA Q2' 16 no 100.0 100.0 0.780 0.780 0.000 9 0 no 0.000 0 0
2 7 DG Q2' 4 no 100.0 44.9 0.374 0.833 0.459 15 0 no 0.647 0 9
2 8 DT Q2' 11 no 100.0 68.0 0.184 0.271 0.087 11 0 no 0.327 0 0
2 9 DA Q2' 10 no 100.0 100.0 0.388 0.388 0.000 12 1 no 0.000 0 0
2 10 DC Q2' 7 no 100.0 100.0 0.432 0.432 0.000 13 1 no 0.000 0 0
2 11 DG Q2' 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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