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 |
|
|
388356 |
1n4b   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n4b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 22.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 12.921
_Stereo_assign_list.Total_e_high_states 84.861
_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' 8 no 100.0 100.0 5.580 5.581 0.001 11 0 no 0.022 0 0
1 1 DC Q4 12 no 100.0 61.5 4.615 7.509 2.894 8 1 yes 1.700 1 1
1 2 DG Q2' 7 no 100.0 99.6 2.887 2.898 0.011 11 0 no 0.074 0 0
1 2 DG Q2 27 no 100.0 100.0 2.028 2.028 0.000 1 0 no 0.000 0 0
1 3 DA Q2' 11 no 100.0 98.5 0.482 0.489 0.007 9 0 no 0.053 0 0
1 3 DA Q5' 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 DA Q6 21 no 100.0 100.0 3.109 3.109 0.000 3 0 no 0.002 0 0
1 4 DA Q2' 3 no 100.0 99.6 3.288 3.301 0.013 12 0 no 0.076 0 0
1 4 DA Q6 20 no 100.0 100.0 1.623 1.624 0.001 3 0 no 0.020 0 0
1 5 DA Q2' 1 no 100.0 99.6 2.742 2.754 0.012 14 0 no 0.082 0 0
1 5 DA Q6 19 no 100.0 40.9 0.000 0.001 0.000 3 0 no 0.021 0 0
1 6 DC Q2' 2 no 100.0 38.1 0.574 1.505 0.931 12 0 yes 0.922 0 1
1 7 DT Q2' 6 no 100.0 35.6 0.641 1.802 1.161 11 0 yes 1.025 1 1
1 8 DT Q2' 9 no 100.0 91.5 1.057 1.155 0.098 10 0 no 0.296 0 0
1 9 DT Q2' 5 no 100.0 99.8 2.287 2.292 0.005 11 0 no 0.059 0 0
1 10 DC Q2' 14 no 100.0 99.2 0.300 0.302 0.002 5 0 no 0.038 0 0
1 10 DC Q4 4 no 100.0 100.0 5.473 5.473 0.000 12 1 no 0.009 0 0
1 11 DG Q2' 10 no 100.0 99.9 2.328 2.330 0.003 9 0 no 0.036 0 0
1 11 DG Q2 26 no 100.0 76.1 7.873 10.343 2.469 1 0 yes 1.571 1 1
2 1 DC Q4 15 no 100.0 58.1 3.973 6.833 2.861 4 1 yes 1.690 1 1
2 2 DG Q2 25 no 100.0 100.0 2.050 2.050 0.000 1 0 no 0.000 0 0
2 3 DA Q6 18 no 100.0 100.0 3.145 3.145 0.000 3 0 no 0.009 0 0
2 4 DA Q2' 22 no 100.0 100.0 1.486 1.487 0.000 2 0 no 0.019 0 0
2 4 DA Q6 17 no 100.0 100.0 1.641 1.642 0.001 3 0 no 0.026 0 0
2 5 DA Q6 16 no 100.0 54.9 0.000 0.001 0.000 3 0 no 0.018 0 0
2 10 DC Q4 13 no 100.0 100.0 4.903 4.903 0.000 6 1 no 0.009 0 0
2 11 DG Q2 24 no 100.0 76.2 7.855 10.304 2.449 1 0 yes 1.565 1 1
stop_
save_
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