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 |
|
|
639473 |
6qjb   |
34354 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qjb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 11.5
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 50.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.460
_Stereo_assign_list.Total_e_high_states 150.211
_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 2 ASP QB 10 no 100.0 16.6 0.608 3.672 3.064 14 2 yes 1.633 18 23
1 3 VAL QG 15 no 100.0 96.9 22.553 23.277 0.724 12 2 yes 0.931 0 23
1 4 VAL QG 2 no 100.0 77.2 11.401 14.763 3.362 28 4 yes 1.836 13 98
1 5 SER QB 9 no 100.0 72.0 1.709 2.373 0.664 14 0 yes 2.083 3 7
1 6 CYS QB 13 no 30.0 13.1 0.263 2.010 1.747 12 1 yes 1.981 7 25
1 7 ASN QB 28 no 100.0 0.0 0.000 0.048 0.048 9 4 no 0.328 0 0
1 7 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 8 LYS QG 23 no 100.0 0.0 0.000 0.174 0.174 10 4 no 0.829 0 6
1 9 ASN QB 22 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.051 0 0
1 9 ASN QD 27 no 60.0 9.5 0.323 3.396 3.074 9 4 yes 2.275 25 29
1 10 CYS QB 26 no 30.0 0.0 0.000 6.379 6.379 9 4 yes 1.794 16 20
1 12 SER QB 29 no 80.0 49.3 0.959 1.946 0.987 9 5 yes 1.483 5 17
1 13 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 35 no 0.0 0.0 0.000 0.556 0.556 7 0 yes 1.791 4 10
1 14 GLN QE 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 GLN QG 16 no 0.0 0.0 0.000 0.369 0.369 12 4 yes 0.880 0 13
1 15 ASN QB 21 no 100.0 0.0 0.000 0.017 0.017 10 4 no 0.269 0 0
1 15 ASN QD 32 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.256 0 0
1 16 GLU QB 11 no 85.0 26.2 2.526 9.629 7.103 14 4 yes 3.385 37 64
1 17 CYS QB 34 yes 100.0 96.5 0.192 0.199 0.007 7 0 no 0.280 0 0
1 18 PRO QB 43 no 100.0 39.8 1.883 4.729 2.846 5 2 yes 1.938 15 41
1 18 PRO QD 6 no 85.0 0.0 0.000 0.416 0.416 18 11 no 0.866 0 8
1 18 PRO QG 36 yes 100.0 90.0 0.740 0.822 0.082 7 3 no 0.325 0 0
1 19 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 CYS QB 4 yes 100.0 78.7 3.515 4.466 0.951 19 3 yes 0.871 0 36
1 22 PHE QB 20 no 100.0 44.3 4.658 10.523 5.865 10 3 yes 1.900 9 19
1 23 CYS QB 41 no 50.0 97.4 0.184 0.189 0.005 5 0 no 0.316 0 0
1 24 GLY QA 30 no 20.0 6.5 0.059 0.908 0.849 8 0 yes 1.836 5 14
1 25 LEU QB 42 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.106 0 0
1 25 LEU QD 1 no 90.0 29.3 2.791 9.531 6.740 32 13 yes 2.634 38 100
1 26 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.033 0 0
1 26 LEU QD 3 yes 95.0 19.5 3.579 18.343 14.763 23 10 yes 3.000 64 127
1 28 GLN QB 39 no 0.0 0.0 0.000 0.026 0.026 6 0 no 0.282 0 0
1 28 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QB 8 no 100.0 29.0 2.912 10.049 7.137 15 8 yes 2.249 21 46
1 29 ASN QD 18 yes 90.0 88.9 1.725 1.940 0.215 11 6 no 0.853 0 2
1 30 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 30 LYS QD 50 no 60.0 25.2 0.131 0.521 0.390 2 0 yes 1.167 2 10
1 30 LYS QG 44 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.153 0 0
1 31 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LYS QG 37 no 100.0 0.0 0.000 0.061 0.061 6 0 no 0.471 0 0
1 32 GLY QA 17 no 65.0 8.6 0.310 3.581 3.272 11 5 yes 1.529 5 7
1 33 HIS QB 25 no 100.0 0.0 0.000 1.419 1.419 9 0 yes 1.895 16 19
1 34 CYS QB 7 no 100.0 68.3 2.098 3.071 0.973 16 2 yes 1.186 9 20
1 35 TYR QB 5 no 100.0 71.1 1.186 1.668 0.482 18 1 yes 1.099 2 15
1 37 ILE QG 12 no 90.0 94.4 2.499 2.647 0.148 12 1 no 0.995 0 4
1 38 ILE QG 14 yes 90.0 30.1 0.704 2.335 1.631 12 2 yes 1.269 21 30
1 39 GLY QA 19 no 100.0 49.0 1.692 3.455 1.763 10 0 yes 1.156 16 36
1 40 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 40 ASN QD 47 no 35.0 79.3 0.552 0.695 0.144 4 3 yes 1.168 2 2
stop_
save_
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