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 |
|
|
623364 |
5u9q   |
30211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u9q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.4
_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 0.319
_Stereo_assign_list.Total_e_high_states 6.629
_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 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 3 VAL QG 2 no 100.0 100.0 0.118 0.118 0.000 16 0 no 0.000 0 0
1 4 ASP QB 9 no 100.0 100.0 0.239 0.239 0.000 12 0 no 0.000 0 0
1 5 ILE QG 1 no 100.0 0.0 0.000 0.000 0.000 19 0 no 0.004 0 0
1 6 LEU QB 14 no 100.0 99.8 0.788 0.790 0.001 9 2 no 0.033 0 0
1 6 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 LYS QB 6 no 100.0 99.1 0.187 0.189 0.002 14 4 no 0.077 0 0
1 7 LYS QD 20 no 100.0 99.4 0.247 0.249 0.001 7 5 no 0.077 0 0
1 7 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 LYS QG 16 no 100.0 75.4 0.073 0.097 0.024 9 5 no 0.180 0 0
1 8 GLY QA 22 no 100.0 100.0 0.046 0.046 0.000 6 0 no 0.000 0 0
1 11 LYS QB 13 no 100.0 96.0 0.826 0.860 0.035 9 2 no 0.196 0 0
1 11 LYS QD 27 no 30.0 100.0 0.026 0.026 0.000 2 2 no 0.000 0 0
1 11 LYS QE 26 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ASP QB 4 no 100.0 100.0 0.340 0.340 0.000 15 0 no 0.000 0 0
1 13 ILE QG 3 no 100.0 100.0 0.472 0.472 0.000 15 0 no 0.000 0 0
1 15 GLY QA 24 no 100.0 100.0 0.022 0.022 0.000 5 0 no 0.000 0 0
1 16 HIS QB 11 no 70.0 97.0 0.979 1.009 0.030 10 0 no 0.199 0 0
1 17 LEU QB 5 no 100.0 89.2 0.057 0.064 0.007 15 4 no 0.121 0 0
1 17 LEU QD 8 yes 90.0 94.5 1.060 1.123 0.062 13 4 no 0.558 0 2
1 19 SER QB 21 no 20.0 99.1 0.009 0.009 0.000 6 0 no 0.019 0 0
1 20 LYS QB 10 no 90.0 40.2 0.050 0.124 0.074 11 5 no 0.277 0 0
1 20 LYS QD 17 no 100.0 100.0 0.094 0.094 0.000 9 7 no 0.000 0 0
1 20 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LYS QG 18 no 100.0 89.1 0.676 0.759 0.083 8 4 no 0.177 0 0
1 21 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.034 0 0
1 22 MET QB 15 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 22 MET QG 12 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
stop_
save_
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