NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575600 |
2mg8   |
19592 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mg8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 14
_Stereo_assign_list.Total_e_low_states 0.260
_Stereo_assign_list.Total_e_high_states 48.502
_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 DA Q2' 21 no 100.0 100.0 0.703 0.703 0.000 7 2 no 0.026 0 0
1 1 DA Q5' 30 no 42.9 90.1 0.011 0.012 0.001 5 2 no 0.098 0 0
1 2 DG Q2' 28 no 100.0 99.9 1.646 1.647 0.001 6 0 no 0.083 0 0
1 3 DG Q2' 6 no 100.0 97.7 2.775 2.840 0.065 10 0 no 0.426 0 0
1 4 DT Q2' 9 no 100.0 99.9 0.943 0.944 0.001 9 0 no 0.079 0 0
1 4 DT Q5' 33 no 85.7 71.2 0.002 0.002 0.001 4 0 no 0.126 0 0
1 5 DC Q2' 5 no 100.0 99.8 2.031 2.035 0.004 10 0 no 0.089 0 0
1 6 DA Q2' 16 no 100.0 100.0 1.508 1.508 0.000 8 0 no 0.000 0 0
1 6 DA Q5' 39 no 28.6 60.2 0.005 0.009 0.003 2 0 no 0.131 0 0
1 7 DC Q2' 20 no 100.0 98.8 4.048 4.098 0.050 7 0 no 0.355 0 0
1 8 DG Q2' 27 no 100.0 100.0 0.970 0.970 0.000 6 0 no 0.014 0 0
1 9 DG Q2' 32 no 100.0 99.5 1.721 1.730 0.009 4 0 no 0.225 0 0
1 10 DT Q2' 19 no 100.0 100.0 0.724 0.724 0.000 7 0 no 0.000 0 0
1 11 DG Q2' 26 no 100.0 99.8 1.684 1.687 0.003 6 0 no 0.206 0 0
1 12 DG Q2' 25 no 100.0 100.0 1.871 1.871 0.000 6 0 no 0.042 0 0
1 13 DC Q2' 4 no 100.0 99.7 1.950 1.955 0.006 10 0 no 0.190 0 0
1 13 DC Q5' 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
1 14 DC Q2' 15 no 100.0 99.8 1.755 1.759 0.004 8 0 no 0.204 0 0
1 15 DA Q2' 24 no 100.0 99.9 0.748 0.749 0.001 6 0 no 0.076 0 0
1 15 DA Q5' 38 no 14.3 99.5 0.003 0.003 0.000 2 0 no 0.013 0 0
2 1 DT Q2' 14 no 100.0 100.0 0.872 0.872 0.000 8 0 no 0.014 0 0
2 1 DT Q5' 34 no 50.0 98.8 0.004 0.004 0.000 3 0 no 0.013 0 0
2 2 DG Q2' 23 no 100.0 100.0 1.450 1.450 0.000 6 0 no 0.058 0 0
2 2 DG Q5' 37 no 100.0 65.4 0.004 0.006 0.002 2 0 no 0.244 0 0
2 3 DG Q2' 13 no 100.0 99.9 1.194 1.195 0.001 8 0 no 0.055 0 0
2 4 DC Q2' 12 no 100.0 99.9 2.446 2.447 0.002 8 0 no 0.131 0 0
2 5 DC Q2' 8 no 100.0 100.0 1.218 1.218 0.000 9 0 no 0.000 0 0
2 6 DA Q2' 18 no 100.0 100.0 1.198 1.198 0.000 7 0 no 0.000 0 0
2 6 DA Q5' 36 no 100.0 100.0 0.123 0.123 0.000 2 0 no 0.000 0 0
2 7 DC Q2' 7 no 100.0 100.0 1.500 1.500 0.000 9 0 no 0.000 0 0
2 8 DC Q2' 29 no 100.0 100.0 1.541 1.541 0.000 5 0 no 0.000 0 0
2 9 DG Q2' 11 no 100.0 97.2 2.137 2.197 0.061 8 0 no 0.538 0 1
2 10 DT Q2' 3 no 100.0 99.6 1.447 1.453 0.006 10 0 no 0.136 0 0
2 11 DG Q2' 22 no 100.0 100.0 1.393 1.393 0.000 6 0 no 0.030 0 0
2 12 DA Q2' 10 no 100.0 100.0 1.654 1.654 0.000 8 0 no 0.000 0 0
2 12 DA Q5' 35 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.088 0 0
2 13 DC Q2' 2 no 100.0 100.0 2.181 2.182 0.001 10 0 no 0.064 0 0
2 14 DC Q2' 1 no 100.0 98.2 2.112 2.151 0.038 10 0 no 0.472 0 0
2 15 DT Q2' 17 no 100.0 100.0 0.671 0.671 0.000 7 0 no 0.056 0 0
stop_
save_
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