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 |
|
|
652138 |
7cls   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7cls
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.003
_Stereo_assign_list.Total_e_high_states 31.672
_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 3 DG Q2 27 no 100.0 100.0 1.993 1.994 0.000 1 0 no 0.058 0 0
1 4 DG Q2' 3 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 DG Q2 26 no 100.0 100.0 2.030 2.030 0.000 1 0 no 0.026 0 0
1 5 DA Q2' 8 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 7 DC Q4 2 no 100.0 100.0 1.739 1.740 0.000 6 0 no 0.038 0 0
1 9 DG Q2 25 no 100.0 100.0 1.296 1.296 0.000 1 0 no 0.033 0 0
1 10 DA Q6 24 no 100.0 100.0 2.004 2.004 0.000 1 0 no 0.018 0 0
1 15 DC Q4 1 no 100.0 100.0 1.955 1.955 0.000 11 0 no 0.026 0 0
1 16 DA Q6 23 no 100.0 100.0 1.560 1.560 0.000 1 0 no 0.011 0 0
1 17 DG Q2 22 no 100.0 100.0 1.489 1.489 0.000 1 0 no 0.019 0 0
1 18 DA Q6 21 no 100.0 100.0 1.549 1.549 0.000 1 0 no 0.009 0 0
1 19 DT Q2' 7 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 DG Q2' 6 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 DG Q2 20 no 100.0 100.0 1.493 1.494 0.000 1 0 no 0.039 0 0
1 22 DG Q2 19 no 100.0 100.0 1.800 1.800 0.000 1 0 no 0.005 0 0
1 23 DG Q2' 18 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 DG Q2 17 no 100.0 100.0 1.485 1.485 0.000 1 0 no 0.010 0 0
1 24 DG Q2 16 no 100.0 100.0 1.482 1.482 0.000 1 0 no 0.028 0 0
1 26 DG Q2 15 no 100.0 100.0 1.884 1.884 0.000 1 0 no 0.017 0 0
1 27 DG Q2' 5 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 DG Q2 14 no 100.0 100.0 1.954 1.954 0.000 1 0 no 0.022 0 0
1 28 DG Q2 13 no 100.0 100.0 1.640 1.640 0.000 1 0 no 0.020 0 0
1 30 DG Q2' 12 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 DG Q2 11 no 100.0 100.0 1.495 1.495 0.000 1 0 no 0.027 0 0
1 31 DG Q2' 4 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 DG Q2 10 no 100.0 100.0 1.369 1.370 0.001 1 0 no 0.049 0 0
1 32 DG Q2 9 no 100.0 100.0 1.451 1.451 0.000 1 0 no 0.029 0 0
stop_
save_
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