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 |
|
|
368739 |
1axu   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1axu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 4.3
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 0.525
_Stereo_assign_list.Total_e_high_states 12.091
_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' 23 no 100.0 100.0 0.397 0.397 0.000 1 0 no 0.000 0 0
1 1 DC Q5' 22 no 33.3 95.4 0.424 0.444 0.021 1 0 yes 1.331 3 3
1 2 DC Q2' 17 no 100.0 98.5 0.383 0.389 0.006 2 0 no 0.159 0 0
1 3 DA Q2' 2 no 100.0 88.9 1.152 1.296 0.144 6 0 no 0.403 0 0
1 3 DA Q5' 16 no 55.6 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 4 DT Q2' 14 no 100.0 98.4 0.727 0.738 0.011 3 0 no 0.228 0 0
1 5 DC Q2' 4 no 100.0 98.2 0.312 0.318 0.006 5 0 no 0.098 0 0
1 6 DG Q2' 6 no 100.0 74.5 0.052 0.070 0.018 4 0 no 0.206 0 0
1 7 DC Q2' 21 no 100.0 100.0 0.603 0.603 0.000 1 0 no 0.000 0 0
1 7 DC Q5' 20 no 33.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 13 no 100.0 99.1 1.283 1.295 0.012 3 0 no 0.233 0 0
1 9 DA Q2' 1 no 100.0 89.3 1.292 1.448 0.156 7 0 no 0.467 0 0
1 9 DA Q5' 15 no 100.0 99.7 0.055 0.055 0.000 2 0 no 0.296 0 0
1 10 DC Q2' 12 no 100.0 96.0 1.770 1.843 0.073 3 0 no 0.292 0 0
1 11 DC Q2' 19 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.146 0 0
2 1 DG Q5' 18 no 55.6 97.3 0.090 0.092 0.003 1 0 no 0.912 0 1
2 2 DG Q2' 11 no 100.0 85.4 0.221 0.258 0.038 3 0 no 0.272 0 0
2 3 DT Q2' 10 no 100.0 100.0 0.075 0.075 0.000 3 0 no 0.013 0 0
2 4 DA Q2' 9 no 100.0 98.5 0.198 0.201 0.003 3 0 no 0.165 0 0
2 5 DG Q2' 3 no 100.0 98.3 0.721 0.734 0.013 5 0 no 0.157 0 0
2 6 DA Q2' 8 no 100.0 100.0 1.275 1.275 0.000 3 0 no 0.000 0 0
2 8 DA Q2' 7 no 100.0 97.6 0.144 0.147 0.004 3 0 no 0.161 0 0
2 9 DT Q2' 5 no 100.0 95.3 0.382 0.401 0.019 4 0 no 0.227 0 0
stop_
save_
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