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 |
|
|
394745 |
1rij   |
6088 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rij
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 30
_Stereo_assign_list.Total_e_low_states 0.156
_Stereo_assign_list.Total_e_high_states 1.691
_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 5 LEU QB 10 no 43.3 99.6 0.033 0.033 0.000 8 2 no 0.045 0 0
1 6 LEU QB 6 no 60.0 28.0 0.030 0.106 0.076 10 0 no 0.277 0 0
1 6 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 7 GLY QA 15 no 93.3 54.9 0.038 0.070 0.031 5 0 no 0.230 0 0
1 8 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 9 TRP QB 4 no 63.3 41.2 0.007 0.017 0.010 11 3 no 0.114 0 0
1 10 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ASP QB 1 no 100.0 97.9 0.243 0.249 0.005 18 4 no 0.090 0 0
1 13 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLY QA 16 no 100.0 100.0 0.400 0.400 0.000 5 4 no 0.000 0 0
1 15 PRO QB 7 no 100.0 93.8 0.041 0.044 0.003 9 0 no 0.198 0 0
1 15 PRO QD 2 no 100.0 75.9 0.074 0.098 0.023 16 4 no 0.156 0 0
1 17 SER QB 20 no 3.3 89.1 0.003 0.003 0.000 4 4 no 0.090 0 0
1 18 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 13 no 33.3 99.7 0.011 0.011 0.000 6 0 no 0.020 0 0
1 19 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 20 PRO QB 14 no 36.7 99.8 0.009 0.009 0.000 6 4 no 0.015 0 0
1 20 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 PRO QB 11 no 100.0 99.9 0.525 0.526 0.001 7 5 no 0.070 0 0
1 21 PRO QD 5 no 96.7 99.5 0.105 0.106 0.001 11 5 no 0.047 0 0
1 22 PRO QB 9 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 22 PRO QD 3 no 30.0 76.4 0.016 0.020 0.005 13 7 no 0.198 0 0
1 23 SER QB 17 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.012 0 0
stop_
save_
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