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 |
|
|
481538 |
1eln   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1eln
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.468
_Stereo_assign_list.Total_e_high_states 75.923
_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' 16 no 100.0 100.0 4.878 4.878 0.000 8 6 no 0.000 0 0
1 1 DC Q4 10 no 100.0 100.0 5.477 5.478 0.001 9 3 no 0.037 0 0
1 1 DC Q5' 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 2 DC Q2' 40 no 100.0 73.4 0.057 0.078 0.021 3 3 no 0.117 0 0
1 2 DC Q4 38 no 100.0 100.0 3.024 3.024 0.000 3 2 no 0.005 0 0
1 3 DC Q2' 5 no 100.0 100.0 1.721 1.721 0.000 12 6 no 0.015 0 0
1 3 DC Q4 27 no 100.0 99.9 2.164 2.167 0.003 5 0 no 0.055 0 0
1 4 DT Q2' 1 no 100.0 100.0 1.570 1.570 0.000 21 7 no 0.000 0 0
1 4 DT Q5' 31 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 5 DA Q2' 12 no 100.0 98.5 0.410 0.416 0.006 8 1 no 0.069 0 0
1 5 DA Q5' 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 DA Q2' 8 no 100.0 99.9 2.649 2.652 0.003 10 0 no 0.051 0 0
1 6 DA Q5' 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 DA Q6 33 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 DC Q2' 37 no 100.0 100.0 1.975 1.975 0.000 3 1 no 0.000 0 0
1 8 DC Q4 19 no 100.0 99.1 2.246 2.267 0.021 7 3 no 0.117 0 0
1 8 DC Q5' 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DC Q2' 21 no 100.0 98.5 2.527 2.566 0.039 6 2 no 0.138 0 0
1 9 DC Q4 11 no 100.0 100.0 3.209 3.209 0.000 9 7 no 0.000 0 0
1 10 DT Q2' 36 no 100.0 100.0 3.268 3.269 0.001 3 0 no 0.026 0 0
1 11 DA Q2' 35 no 100.0 100.0 1.705 1.705 0.000 3 0 no 0.000 0 0
1 11 DA Q5' 15 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.028 0 0
1 12 DA Q2' 7 no 100.0 99.8 3.808 3.815 0.007 11 4 no 0.083 0 0
1 12 DA Q5' 18 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.043 0 0
1 13 DC Q2' 29 no 100.0 100.0 2.633 2.633 0.000 5 3 no 0.001 0 0
1 13 DC Q4 24 no 100.0 100.0 2.218 2.219 0.001 6 4 no 0.023 0 0
1 13 DC Q5' 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 DC Q2' 23 no 100.0 100.0 3.206 3.206 0.000 6 4 no 0.011 0 0
1 14 DC Q4 28 no 100.0 99.9 3.002 3.005 0.004 5 3 no 0.057 0 0
1 14 DC Q5' 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 DC Q2' 3 no 100.0 100.0 4.238 4.238 0.000 13 5 no 0.000 0 0
1 15 DC Q4 4 no 100.0 95.8 3.881 4.051 0.170 13 8 no 0.306 0 0
1 16 DU Q2' 2 no 100.0 100.0 1.267 1.267 0.000 16 3 no 0.000 0 0
1 17 DA Q2' 13 no 100.0 16.4 0.003 0.018 0.015 8 2 no 0.097 0 0
1 17 DA Q5' 17 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.036 0 0
1 17 DA Q6 32 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 DA Q2' 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 18 DA Q5' 14 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 19 DC Q2' 20 no 100.0 93.6 1.717 1.834 0.117 7 4 no 0.306 0 0
1 19 DC Q4 6 no 100.0 97.2 1.743 1.794 0.051 11 3 no 0.176 0 0
1 19 DC Q5' 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 DC Q2' 39 no 100.0 100.0 1.217 1.217 0.000 3 3 no 0.000 0 0
1 20 DC Q4 9 no 100.0 99.9 3.518 3.522 0.004 10 8 no 0.057 0 0
1 20 DC Q5' 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 DC Q2' 22 no 100.0 100.0 1.693 1.693 0.000 6 3 no 0.000 0 0
1 21 DC Q4 25 no 100.0 100.0 3.011 3.011 0.000 6 5 no 0.007 0 0
1 22 DT Q2' 47 no 100.0 100.0 1.421 1.421 0.000 1 0 no 0.000 0 0
1 22 DT Q5' 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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