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 |
|
|
550799 |
2lq6   |
18296 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lq6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.294
_Stereo_assign_list.Total_e_high_states 61.199
_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 10 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 12 PRO QD 54 no 20.0 100.0 0.014 0.014 0.000 3 0 no 0.004 0 0
1 13 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 13 PRO QD 17 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.014 0 0
1 17 LYS QB 4 no 20.0 100.0 0.003 0.003 0.000 13 0 no 0.000 0 0
1 18 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 18 LEU QD 52 no 40.0 100.0 0.150 0.150 0.000 4 4 no 0.003 0 0
1 20 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QD 64 no 100.0 100.0 5.399 5.399 0.000 2 0 no 0.000 0 0
1 21 TYR QE 48 no 100.0 100.0 6.408 6.408 0.000 4 0 no 0.016 0 0
1 22 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 LEU QD 41 no 85.0 100.0 0.545 0.545 0.000 5 4 no 0.000 0 0
1 23 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLN QE 12 no 95.0 38.5 0.000 0.000 0.000 10 2 no 0.015 0 0
1 28 VAL QG 55 no 50.0 100.0 0.353 0.353 0.000 3 2 no 0.005 0 0
1 29 GLY QA 47 no 100.0 100.0 0.175 0.175 0.000 4 0 no 0.000 0 0
1 31 SER QB 68 no 100.0 100.0 0.508 0.508 0.000 1 0 no 0.015 0 0
1 32 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 GLN QE 5 no 100.0 99.4 0.734 0.738 0.004 13 8 no 0.074 0 0
1 33 GLN QG 3 no 0.0 0.0 0.000 0.004 0.004 14 8 no 0.074 0 0
1 34 CYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 36 LYS QB 40 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.017 0 0
1 36 LYS QD 13 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 36 LYS QG 15 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 38 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 43 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QD 62 no 100.0 100.0 16.830 16.830 0.000 2 0 no 0.002 0 0
1 43 PHE QE 35 no 100.0 100.0 15.207 15.207 0.000 6 2 no 0.009 0 0
1 45 VAL QG 8 no 100.0 100.0 6.007 6.007 0.000 11 2 no 0.003 0 0
1 47 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 49 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 49 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.003 0 0
1 49 GLN QG 22 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LYS QB 11 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.007 0 0
1 50 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 53 LEU QB 2 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 53 LEU QD 1 no 100.0 100.0 1.718 1.718 0.000 19 8 no 0.005 0 0
1 54 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 TYR QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 55 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 56 LYS QB 16 no 35.0 100.0 0.046 0.046 0.000 9 0 no 0.003 0 0
1 57 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 57 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QB 37 no 25.0 100.0 0.181 0.182 0.000 6 4 no 0.034 0 0
1 59 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 PRO QG 66 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 VAL QG 34 no 25.0 100.0 0.181 0.182 0.000 6 2 no 0.034 0 0
1 62 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.009 0 0
1 63 LEU QB 59 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 63 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 PHE QB 19 no 35.0 99.4 0.072 0.072 0.000 8 0 no 0.054 0 0
1 72 VAL QG 24 no 100.0 100.0 3.020 3.020 0.000 7 0 no 0.000 0 0
1 73 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 74 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 74 LYS QG 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.015 0 0
1 77 TYR QB 9 no 35.0 100.0 0.005 0.005 0.000 10 0 no 0.000 0 0
1 77 TYR QD 67 yes 95.0 84.8 1.578 1.861 0.283 1 0 yes 2.380 1 1
1 78 CYS QB 10 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 79 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 80 VAL QG 39 no 80.0 100.0 0.255 0.255 0.000 5 0 no 0.000 0 0
1 81 HIS QB 23 no 100.0 100.0 0.445 0.445 0.000 7 0 no 0.000 0 0
1 84 PRO QB 28 no 40.0 99.6 0.007 0.007 0.000 7 2 no 0.016 0 0
1 84 PRO QD 20 no 95.0 100.0 1.065 1.065 0.000 8 2 no 0.029 0 0
1 85 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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