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 |
|
|
373338 |
1dsd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dsd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 21.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.902
_Stereo_assign_list.Total_e_high_states 61.528
_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 DG Q2' 22 no 100.0 99.5 3.000 3.014 0.015 28 12 no 0.122 0 0
1 1 DG Q5' 32 no 100.0 100.0 0.261 0.261 0.000 12 4 no 0.000 0 0
1 2 DA Q2' 5 no 100.0 95.0 6.322 6.656 0.334 39 18 yes 0.575 0 1
1 2 DA Q5' 24 no 100.0 100.0 0.381 0.381 0.000 26 9 no 0.000 0 0
1 3 DT Q2' 4 no 100.0 100.0 1.159 1.159 0.000 39 16 no 0.000 0 0
1 3 DT Q5' 9 no 100.0 100.0 1.552 1.552 0.000 36 13 yes 1.000 0 1
1 4 DG Q2' 14 no 100.0 100.0 1.655 1.655 0.000 34 14 no 0.000 0 0
1 4 DG Q5' 16 no 100.0 100.0 0.980 0.980 0.000 32 14 no 0.246 0 0
1 5 DC Q2' 11 yes 100.0 90.3 3.073 3.404 0.331 36 14 yes 0.573 0 1
1 5 DC Q5' 17 no 100.0 100.0 1.639 1.639 0.000 30 9 no 0.000 0 0
1 6 DT Q2' 2 no 100.0 96.3 4.038 4.193 0.156 40 16 no 0.375 0 0
1 6 DT Q5' 18 no 100.0 100.0 0.051 0.051 0.000 30 13 no 0.323 0 0
1 7 DT Q2' 6 no 100.0 100.0 3.321 3.321 0.000 38 15 no 0.000 0 0
1 7 DT Q5' 19 no 100.0 100.0 1.798 1.798 0.000 29 12 no 0.000 0 0
1 8 DC Q2' 30 no 100.0 100.0 0.745 0.745 0.000 19 7 no 0.000 0 0
1 8 DC Q5' 27 no 100.0 100.0 0.667 0.667 0.000 24 8 no 0.000 0 0
2 1 DG Q2' 23 no 100.0 100.0 3.135 3.135 0.000 27 12 no 0.000 0 0
2 1 DG Q5' 31 no 100.0 100.0 0.262 0.262 0.000 12 4 no 0.000 0 0
2 2 DA Q2' 8 no 100.0 88.6 4.246 4.792 0.546 37 16 yes 0.687 0 1
2 2 DA Q5' 25 no 100.0 100.0 0.383 0.383 0.000 26 10 no 0.000 0 0
2 3 DT Q2' 7 no 100.0 100.0 1.360 1.360 0.000 38 16 no 0.000 0 0
2 3 DT Q5' 20 no 100.0 100.0 1.571 1.571 0.000 28 10 yes 0.823 0 1
2 4 DG Q2' 15 no 100.0 100.0 2.179 2.179 0.000 32 14 no 0.000 0 0
2 4 DG Q5' 28 no 100.0 100.0 0.479 0.479 0.000 23 10 no 0.000 0 0
2 5 DC Q2' 10 no 100.0 88.2 3.199 3.628 0.429 36 14 yes 0.573 0 1
2 5 DC Q5' 13 no 100.0 100.0 0.680 0.680 0.000 34 14 no 0.000 0 0
2 6 DT Q2' 3 no 100.0 97.2 3.115 3.205 0.091 39 16 no 0.301 0 0
2 6 DT Q5' 12 no 100.0 100.0 2.784 2.784 0.000 36 15 yes 0.713 0 1
2 7 DT Q2' 1 no 100.0 100.0 3.386 3.386 0.000 40 15 no 0.000 0 0
2 7 DT Q5' 21 no 100.0 100.0 0.787 0.787 0.000 28 11 no 0.000 0 0
2 8 DC Q2' 29 no 100.0 100.0 0.745 0.745 0.000 19 7 no 0.000 0 0
2 8 DC Q5' 26 no 100.0 100.0 0.676 0.676 0.000 24 8 no 0.000 0 0
stop_
save_
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