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 |
|
|
577172 |
2m96   |
19283 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m96
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 20
_Stereo_assign_list.Total_e_low_states 0.030
_Stereo_assign_list.Total_e_high_states 50.951
_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 6 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 CYS QB 26 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 9 GLN QB 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 12 TYR QB 14 no 100.0 100.0 2.865 2.865 0.000 6 0 no 0.016 0 0
1 13 PHE QB 42 no 100.0 100.0 0.018 0.018 0.000 2 2 no 0.000 0 0
1 14 PRO QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 28 no 100.0 100.0 1.528 1.528 0.000 4 2 no 0.000 0 0
1 15 CYS QB 17 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.149 0 0
1 16 GLY QA 19 no 100.0 100.0 1.018 1.018 0.000 5 0 no 0.012 0 0
1 17 ASN QB 9 no 90.0 100.0 0.929 0.929 0.000 8 2 no 0.013 0 0
1 18 LEU QB 4 no 100.0 99.8 0.485 0.486 0.001 15 5 no 0.069 0 0
1 18 LEU QD 2 no 100.0 100.0 12.472 12.473 0.000 16 5 no 0.047 0 0
1 20 LYS QB 13 no 100.0 100.0 0.937 0.937 0.000 6 0 no 0.020 0 0
1 20 LYS QG 12 no 100.0 100.0 2.584 2.584 0.000 6 0 no 0.022 0 0
1 21 CYS QB 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 22 LEU QB 5 no 100.0 100.0 2.084 2.084 0.000 14 8 no 0.000 0 0
1 22 LEU QD 1 no 100.0 99.8 5.249 5.257 0.008 28 13 no 0.111 0 0
1 23 PRO QB 25 no 100.0 100.0 1.152 1.152 0.000 4 0 no 0.000 0 0
1 23 PRO QD 6 no 100.0 100.0 2.882 2.882 0.000 11 5 no 0.000 0 0
1 23 PRO QG 24 no 100.0 100.0 0.376 0.376 0.000 4 0 no 0.000 0 0
1 24 ARG QB 11 no 100.0 100.0 1.465 1.465 0.000 6 0 no 0.000 0 0
1 24 ARG QD 31 no 100.0 100.0 0.936 0.936 0.000 3 0 no 0.000 0 0
1 26 PHE QB 8 no 100.0 100.0 2.994 2.994 0.000 9 7 no 0.014 0 0
1 27 HIS QB 10 no 100.0 94.9 0.168 0.177 0.009 6 0 no 0.076 0 0
1 28 CYS QB 30 no 100.0 100.0 0.854 0.854 0.000 3 0 no 0.001 0 0
1 29 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 32 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ASP QB 7 no 100.0 100.0 2.452 2.452 0.000 11 6 no 0.026 0 0
1 34 CYS QB 3 no 100.0 100.0 2.604 2.604 0.000 15 1 no 0.056 0 0
1 35 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 36 ASN QD 16 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 37 GLY QA 22 no 100.0 100.0 1.438 1.438 0.000 4 0 no 0.007 0 0
1 39 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.055 0 0
1 40 GLU QB 18 no 100.0 100.0 1.483 1.483 0.000 5 0 no 0.000 0 0
1 40 GLU QG 29 no 100.0 100.0 1.947 1.947 0.000 3 0 no 0.005 0 0
1 41 GLU QB 21 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 42 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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