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 |
|
|
381604 |
1j5l   |
4754 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1j5l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 41.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.904
_Stereo_assign_list.Total_e_high_states 39.851
_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 CYS QB 8 yes 100.0 100.0 0.173 0.173 0.000 7 1 no 0.000 0 0
1 3 GLU QB 12 no 100.0 98.8 3.308 3.347 0.039 6 2 no 0.197 0 0
1 4 LYS QB 5 no 100.0 98.9 4.442 4.490 0.048 8 1 no 0.197 0 0
1 5 CYS QB 9 yes 100.0 100.0 0.327 0.327 0.000 6 0 no 0.000 0 0
1 7 SER QB 28 yes 100.0 99.6 2.524 2.533 0.009 1 0 no 0.096 0 0
1 8 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QB 16 no 100.0 100.0 0.110 0.110 0.000 4 0 no 0.000 0 0
1 11 CYS QB 1 yes 100.0 100.0 6.757 6.759 0.001 12 5 no 0.033 0 0
1 12 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 SER QB 15 no 100.0 100.0 0.083 0.083 0.000 4 0 no 0.288 0 0
1 16 GLU QG 13 no 100.0 99.6 2.207 2.217 0.010 5 0 no 0.085 0 0
1 17 CYS QB 2 yes 100.0 81.4 0.102 0.125 0.023 11 2 no 0.150 0 0
1 19 LYS QB 11 yes 100.0 99.0 1.205 1.218 0.013 6 1 no 0.082 0 0
1 19 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LYS QG 25 no 100.0 100.0 0.334 0.334 0.000 2 1 no 0.000 0 0
1 21 CYS QB 4 no 100.0 73.3 0.358 0.488 0.131 8 1 no 0.314 0 0
1 22 SER QB 18 yes 100.0 83.0 7.300 8.799 1.499 4 1 no 0.054 0 0
1 23 LYS QB 14 yes 100.0 97.7 1.861 1.906 0.044 5 1 no 0.210 0 0
1 23 LYS QD 29 yes 100.0 99.8 1.497 1.499 0.003 1 1 no 0.054 0 0
1 23 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 PRO QB 23 no 100.0 100.0 0.039 0.039 0.000 2 0 no 0.197 0 0
1 24 PRO QD 22 no 100.0 100.0 0.127 0.127 0.000 2 0 no 0.000 0 0
1 25 CYS QB 3 yes 100.0 98.6 2.788 2.827 0.039 9 0 no 0.178 0 0
1 26 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 CYS QB 7 no 100.0 65.6 0.077 0.118 0.041 8 3 no 0.343 0 0
1 29 PRO QB 19 yes 100.0 100.0 0.436 0.436 0.000 3 0 no 0.010 0 0
1 29 PRO QD 6 no 100.0 100.0 0.017 0.017 0.000 8 3 no 0.130 0 0
1 29 PRO QG 10 yes 100.0 99.8 1.875 1.878 0.004 6 1 no 0.062 0 0
stop_
save_
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