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 |
|
|
593942 |
5abk   |
25745 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5abk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.670
_Stereo_assign_list.Total_e_high_states 2.670
_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 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PRO QD 9 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.440 0 0
1 8 ILE QG 23 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.306 0 0
1 9 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 8 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0
1 12 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 13 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LEU QD 1 no 90.0 0.0 0.000 0.908 0.908 18 4 yes 0.973 0 34
1 20 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QD 2 no 100.0 0.0 0.000 0.665 0.665 16 0 no 0.827 0 25
1 23 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLN QG 19 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.180 0 0
1 29 PRO QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 PRO QD 3 no 85.0 0.0 0.000 0.428 0.428 10 0 no 0.705 0 12
1 31 ASP QB 17 no 0.0 0.0 0.000 0.369 0.369 4 0 yes 0.799 0 17
1 35 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 16 no 0.0 0.0 0.000 0.200 0.200 4 0 no 0.631 0 3
1 38 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 15 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 42 GLU QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 43 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.094 0 0
1 46 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 49 ILE QG 13 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 56 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QG 12 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.514 0 1
1 64 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 32 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.328 0 0
1 65 GLU QG 11 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.359 0 0
1 66 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 5 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.212 0 0
1 73 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 75 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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