NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470574 |
1ao1   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ao1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 1
_Stereo_assign_list.Total_e_low_states 0.064
_Stereo_assign_list.Total_e_high_states 47.145
_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' 21 no 100.0 100.0 3.252 3.252 0.000 32 12 no 0.000 0 0
1 1 DC Q5' 24 no 100.0 100.0 0.115 0.115 0.000 24 10 no 0.000 0 0
1 2 DG Q2' 7 no 100.0 100.0 3.473 3.473 0.000 51 18 no 0.000 0 0
1 2 DG Q5' 18 no 100.0 100.0 1.144 1.144 0.000 36 16 no 0.000 0 0
1 3 DT Q2' 3 no 100.0 100.0 1.185 1.185 0.000 56 16 no 0.000 0 0
1 3 DT Q5' 19 no 100.0 100.0 0.935 0.935 0.000 35 16 no 0.000 0 0
1 4 DA Q2' 12 no 100.0 100.0 2.328 2.328 0.000 43 16 no 0.000 0 0
1 4 DA Q5' 14 no 100.0 100.0 0.817 0.817 0.000 40 17 no 0.000 0 0
1 5 DC Q2' 9 no 100.0 98.3 2.621 2.668 0.046 45 17 no 0.215 0 0
1 5 DC Q5' 5 no 100.0 100.0 0.644 0.644 0.000 54 19 no 0.000 0 0
1 6 DG Q2' 16 no 100.0 100.0 0.248 0.248 0.000 38 11 no 0.000 0 0
1 6 DG Q5' 11 no 100.0 100.0 2.903 2.903 0.000 43 12 no 0.000 0 0
2 1 DC Q2' 20 no 100.0 100.0 0.861 0.861 0.000 32 12 no 0.000 0 0
2 1 DC Q5' 23 no 100.0 100.0 0.941 0.941 0.000 26 12 no 0.000 0 0
2 2 DG Q2' 8 no 100.0 100.0 5.410 5.410 0.000 46 20 no 0.000 0 0
2 2 DG Q5' 15 no 100.0 100.0 2.624 2.624 0.000 39 16 no 0.000 0 0
2 3 DT Q2' 1 no 100.0 99.4 2.923 2.941 0.018 58 12 no 0.133 0 0
2 3 DT Q5' 13 no 100.0 100.0 0.153 0.153 0.000 40 16 no 0.000 0 0
2 4 DA Q2' 10 no 100.0 100.0 1.681 1.681 0.000 44 13 no 0.000 0 0
2 4 DA Q5' 4 no 100.0 100.0 3.150 3.150 0.000 54 16 no 0.000 0 0
2 5 DC Q2' 6 no 100.0 100.0 2.750 2.750 0.000 52 16 no 0.000 0 0
2 5 DC Q5' 2 no 100.0 100.0 3.217 3.217 0.000 57 19 no 0.000 0 0
2 6 DG Q2' 22 no 100.0 100.0 0.643 0.643 0.000 27 11 no 0.000 0 0
2 6 DG Q5' 17 no 100.0 100.0 3.064 3.064 0.000 38 13 no 0.000 0 0
stop_
save_
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