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 |
|
|
468110 |
170d   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_170d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 26.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 4.768
_Stereo_assign_list.Total_e_high_states 43.892
_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' 10 no 100.0 99.7 2.163 2.170 0.007 5 0 no 0.061 0 0
1 2 DG Q2' 24 no 100.0 72.0 0.639 0.887 0.248 2 0 no 0.498 0 0
1 3 DC Q2' 6 no 100.0 87.8 5.613 6.389 0.776 6 0 yes 0.867 0 1
1 4 DG Q2' 12 no 100.0 100.0 0.255 0.255 0.000 4 1 no 0.000 0 0
1 5 DA Q2' 16 no 100.0 100.0 0.459 0.459 0.000 4 3 no 0.000 0 0
1 5 DA Q6 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 DA Q2' 14 no 100.0 93.2 0.407 0.436 0.030 4 2 no 0.172 0 0
1 6 DA Q6 18 no 100.0 4.7 0.003 0.061 0.058 4 4 no 0.192 0 0
1 7 DT Q2' 5 no 100.0 92.0 0.757 0.823 0.066 6 0 no 0.251 0 0
1 8 DT Q2' 4 no 100.0 74.5 0.829 1.113 0.284 6 0 yes 0.533 0 1
1 10 DG Q2' 22 no 100.0 99.1 0.367 0.370 0.003 3 0 no 0.057 0 0
1 11 DC Q2' 9 no 100.0 87.4 6.400 7.325 0.925 5 0 yes 0.722 0 2
1 12 DG Q2' 21 no 100.0 100.0 1.594 1.594 0.000 3 0 no 0.000 0 0
2 1 DC Q2' 8 no 100.0 99.7 2.183 2.189 0.007 5 0 no 0.061 0 0
2 2 DG Q2' 23 no 100.0 71.9 0.639 0.890 0.250 2 0 yes 0.500 0 1
2 3 DC Q2' 3 no 100.0 87.9 5.615 6.388 0.773 6 0 yes 0.864 0 1
2 4 DG Q2' 11 no 100.0 100.0 0.256 0.256 0.000 4 1 no 0.000 0 0
2 5 DA Q2' 15 no 100.0 100.0 0.458 0.458 0.000 4 3 no 0.000 0 0
2 5 DA Q6 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 DA Q2' 13 no 100.0 93.5 0.409 0.438 0.028 4 2 no 0.169 0 0
2 6 DA Q6 17 yes 100.0 75.3 0.185 0.245 0.061 4 4 no 0.192 0 0
2 7 DT Q2' 2 no 100.0 92.0 0.755 0.820 0.065 6 0 no 0.249 0 0
2 8 DT Q2' 1 no 100.0 75.3 0.818 1.087 0.269 6 0 yes 0.518 0 1
2 10 DG Q2' 20 no 100.0 99.4 0.376 0.378 0.002 3 0 no 0.046 0 0
2 11 DC Q2' 7 no 100.0 87.5 6.394 7.310 0.916 5 0 yes 0.713 0 2
2 12 DG Q2' 19 no 100.0 100.0 1.552 1.552 0.000 3 0 no 0.000 0 0
stop_
save_
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