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 |
|
|
565017 |
2lxj   |
18679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.7
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 55.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 227.722
_Stereo_assign_list.Total_e_high_states 405.107
_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 GLN QB 36 no 100.0 0.0 0.000 0.403 0.403 4 0 yes 0.809 0 18
1 6 VAL QG 1 no 100.0 93.3 36.661 39.284 2.623 40 9 yes 1.755 12 53
1 7 LYS QB 7 no 100.0 82.3 10.866 13.205 2.339 15 3 yes 1.632 10 33
1 7 LYS QG 23 no 0.0 0.0 0.000 0.128 0.128 6 0 yes 1.075 1 4
1 8 TRP QB 50 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.409 0 0
1 9 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 10 ASN QB 34 no 100.0 0.0 0.000 0.122 0.122 4 0 no 0.876 0 4
1 10 ASN QD 52 no 75.0 44.6 1.776 3.984 2.208 2 2 yes 1.281 2 5
1 12 GLU QB 17 no 95.0 82.4 1.078 1.308 0.231 7 0 no 0.773 0 7
1 13 LYS QB 9 no 100.0 63.5 4.229 6.663 2.433 13 2 yes 2.904 12 20
1 13 LYS QG 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.190 0 0
1 17 PHE QB 32 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.475 0 0
1 18 ILE QG 4 yes 100.0 16.3 10.555 64.792 54.236 20 7 yes 7.969 73 130
1 19 GLU QB 26 no 100.0 93.9 7.333 7.810 0.477 5 2 no 0.781 0 4
1 21 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 24 ASP QB 48 no 100.0 0.0 0.000 0.406 0.406 2 0 yes 0.683 0 15
1 26 VAL QG 6 no 100.0 1.6 1.595 101.096 99.501 17 2 yes 8.158 40 40
1 27 PHE QB 12 no 95.0 69.0 0.567 0.822 0.255 10 0 yes 1.157 1 5
1 27 PHE QD 31 yes 100.0 95.9 8.054 8.397 0.342 4 0 yes 1.032 1 9
1 28 VAL QG 3 no 100.0 83.2 17.454 20.979 3.525 20 2 yes 2.427 20 22
1 29 HIS QB 30 no 0.0 0.0 0.000 0.313 0.313 4 0 yes 1.487 1 7
1 30 PHE QB 22 no 100.0 0.0 0.000 0.177 0.177 6 0 yes 1.251 1 2
1 30 PHE QD 37 no 85.0 81.0 2.227 2.749 0.521 3 0 yes 1.767 5 6
1 31 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 15 no 100.0 0.0 0.000 0.455 0.455 8 0 yes 1.552 4 7
1 34 GLN QB 21 no 90.0 43.2 1.092 2.529 1.438 6 0 yes 1.900 10 23
1 34 GLN QE 25 no 100.0 0.0 0.000 31.255 31.255 6 4 yes 6.115 40 47
1 40 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 41 LEU QB 24 no 5.0 0.0 0.000 1.206 1.206 6 2 yes 1.861 9 18
1 41 LEU QD 29 no 100.0 0.0 0.000 0.328 0.328 4 0 yes 1.244 2 6
1 42 ASP QB 45 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.128 0 0
1 43 GLU QB 44 no 0.0 0.0 0.000 0.374 0.374 2 0 yes 0.664 0 19
1 43 GLU QG 28 no 0.0 0.0 0.000 2.121 2.121 4 0 yes 1.873 22 33
1 45 GLN QB 10 no 100.0 91.4 1.388 1.519 0.131 12 2 no 0.854 0 4
1 47 VAL QG 2 no 100.0 76.2 34.869 45.736 10.867 28 4 yes 3.027 31 57
1 49 PHE QB 5 no 100.0 78.5 4.595 5.855 1.260 18 4 yes 1.340 6 37
1 49 PHE QD 8 yes 100.0 88.1 28.120 31.915 3.794 14 6 yes 1.873 17 36
1 50 ASP QB 13 no 100.0 56.5 1.503 2.661 1.158 10 1 yes 1.139 1 27
1 51 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLU QB 27 no 95.0 49.5 0.091 0.184 0.093 4 0 no 0.630 0 3
1 52 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 42 no 100.0 0.0 0.000 0.145 0.145 2 0 no 0.518 0 1
1 58 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PRO QG 51 no 100.0 0.0 0.000 0.007 0.007 2 2 no 0.000 0 0
1 59 GLN QB 40 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.270 0 0
1 62 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 62 ASN QD 39 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.359 0 0
1 63 VAL QG 16 no 100.0 0.0 0.000 0.031 0.031 8 4 no 0.364 0 0
1 64 GLN QB 14 no 100.0 82.7 0.844 1.021 0.177 8 0 no 0.760 0 5
1 64 GLN QG 38 no 0.0 0.0 0.000 0.469 0.469 2 0 yes 1.155 2 13
1 65 LYS QB 18 yes 90.0 71.8 2.440 3.397 0.957 7 2 yes 1.410 5 23
1 65 LYS QG 11 no 20.0 3.7 0.044 1.180 1.136 11 2 yes 1.724 7 20
stop_
save_
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