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 |
|
|
573856 |
2mlf   |
19817 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mlf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 0.034
_Stereo_assign_list.Total_e_high_states 4.462
_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 3 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 7 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 LEU QB 9 no 95.0 99.8 1.498 1.502 0.003 10 3 no 0.151 0 0
1 8 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 LEU QB 13 no 95.0 99.8 0.931 0.933 0.002 8 0 no 0.144 0 0
1 12 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 MET QB 8 no 90.0 99.2 0.527 0.531 0.004 10 0 no 0.227 0 0
1 14 MET QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 16 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLY QA 21 no 85.0 99.2 0.048 0.049 0.000 6 0 no 0.086 0 0
1 22 TYR QB 6 no 100.0 99.8 0.146 0.146 0.000 11 0 no 0.053 0 0
1 24 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 ASP QB 11 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.230 0 0
1 31 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 31 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 LEU QD 4 no 0.0 0.0 0.000 0.005 0.005 14 4 no 0.241 0 0
1 33 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 37 GLU QB 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.103 0 0
1 37 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.066 0 0
1 45 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 GLU QG 51 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.237 0 0
1 47 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 49 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 5 no 90.0 99.5 0.301 0.302 0.001 11 0 no 0.091 0 0
1 51 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASP QB 2 no 70.0 99.6 0.130 0.131 0.001 17 0 no 0.090 0 0
1 54 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PHE QB 3 no 40.0 100.0 0.003 0.003 0.000 15 1 no 0.000 0 0
1 65 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QD 1 no 100.0 99.9 0.298 0.299 0.000 29 6 no 0.078 0 0
1 67 PHE QB 10 no 100.0 100.0 0.546 0.546 0.000 8 0 no 0.000 0 0
1 68 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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