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 |
|
|
634034 |
6f61   |
34212 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f61
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 18.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.425
_Stereo_assign_list.Total_e_high_states 62.511
_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 2 TYR QB 16 no 60.0 42.3 0.000 0.001 0.001 4 0 no 0.094 0 0
1 3 CYS QB 10 no 100.0 100.0 0.008 0.008 0.000 8 0 no 0.000 0 0
1 7 GLY QA 12 yes 100.0 100.0 5.233 5.234 0.001 7 2 no 0.034 0 0
1 8 ILE QG 19 yes 100.0 100.0 0.442 0.442 0.000 3 0 no 0.009 0 0
1 9 LYS QB 9 yes 100.0 100.0 0.435 0.435 0.000 8 0 no 0.000 0 0
1 9 LYS QG 25 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 23 no 25.0 96.6 0.007 0.007 0.000 2 0 no 0.060 0 0
1 13 ILE QG 13 no 30.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 15 CYS QB 7 yes 100.0 100.0 0.397 0.397 0.000 10 5 no 0.000 0 0
1 16 CYS QB 8 yes 100.0 99.6 3.338 3.350 0.012 9 2 no 0.097 0 0
1 18 GLY QA 15 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.057 0 0
1 19 LEU QB 2 no 100.0 99.7 3.972 3.983 0.011 15 7 no 0.006 0 0
1 19 LEU QD 1 no 100.0 94.1 25.932 27.571 1.640 22 7 no 0.141 0 0
1 21 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ASP QB 5 no 100.0 100.0 4.554 4.554 0.000 13 5 no 0.000 0 0
1 24 LYS QG 27 no 5.0 48.9 0.008 0.016 0.008 1 0 no 0.386 0 0
1 25 ARG QB 6 no 100.0 100.0 1.881 1.881 0.000 10 4 no 0.000 0 0
1 25 ARG QD 17 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 LYS QB 14 no 100.0 100.0 0.010 0.010 0.000 4 0 no 0.136 0 0
1 26 LYS QG 21 no 45.0 50.5 0.046 0.090 0.045 2 0 no 0.614 0 2
1 27 VAL QG 11 no 100.0 7.9 0.318 4.025 3.707 8 3 no 0.034 0 0
1 28 CYS QB 4 no 100.0 100.0 8.445 8.445 0.000 13 5 no 0.010 0 0
1 29 VAL QG 3 no 100.0 100.0 2.047 2.047 0.000 13 4 no 0.000 0 0
1 30 LYS QB 20 no 100.0 86.7 0.009 0.010 0.001 2 0 no 0.457 0 0
1 31 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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