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 |
|
|
545705 |
2ljs   |
17956 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ljs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 30.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.104
_Stereo_assign_list.Total_e_high_states 42.289
_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 ARG QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 2 ARG QG 21 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.157 0 0
1 5 PRO QB 20 no 100.0 88.5 2.431 2.747 0.316 4 0 yes 0.983 0 13
1 5 PRO QD 10 no 95.0 32.2 1.426 4.425 2.998 8 1 yes 1.958 24 37
1 6 ARG QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 19 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.208 0 0
1 8 LEU QB 18 no 100.0 70.4 1.333 1.893 0.560 4 0 yes 1.073 1 15
1 10 LYS QG 5 no 100.0 93.3 2.233 2.393 0.160 11 0 no 0.484 0 0
1 11 CYS QB 9 no 100.0 100.0 2.036 2.036 0.000 8 1 no 0.020 0 0
1 12 ARG QG 17 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 13 ARG QB 11 no 100.0 99.7 0.919 0.922 0.003 7 0 no 0.165 0 0
1 13 ARG QG 12 no 100.0 0.0 0.000 0.020 0.020 6 0 no 0.265 0 0
1 14 ASP QB 25 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.104 0 0
1 17 CYS QB 2 no 100.0 92.6 3.140 3.391 0.251 15 6 no 0.253 0 0
1 18 PRO QB 16 no 100.0 76.6 1.054 1.375 0.322 4 0 yes 0.738 0 13
1 18 PRO QD 1 no 100.0 72.5 3.972 5.475 1.503 15 6 yes 1.645 11 15
1 18 PRO QG 13 no 100.0 100.0 2.087 2.087 0.000 5 1 no 0.000 0 0
1 20 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 3 yes 100.0 41.1 1.544 3.755 2.211 14 5 yes 1.611 22 37
1 23 CYS QB 6 no 100.0 95.8 7.874 8.223 0.349 11 1 yes 0.772 0 14
1 24 LYS QB 15 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.129 0 0
1 26 ASN QB 23 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 27 GLY QA 14 no 100.0 100.0 0.160 0.160 0.000 4 0 no 0.000 0 0
1 28 TYR QB 7 no 100.0 61.7 0.633 1.027 0.393 9 0 yes 0.724 0 17
1 29 CYS QB 4 no 100.0 100.0 2.344 2.344 0.000 12 1 no 0.025 0 0
1 30 GLY QA 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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