NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486298 |
2rnn   |
11029 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rnn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 68.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1982.217
_Stereo_assign_list.Total_e_high_states 2268.951
_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 7 LEU QB 40 no 20.0 0.1 0.000 0.089 0.089 2 0 no 0.370 0 0
1 8 GLU QB 27 no 65.0 64.5 0.033 0.050 0.018 4 0 no 0.255 0 0
1 11 TRP QB 39 no 10.0 60.6 0.002 0.004 0.001 2 0 no 0.169 0 0
1 12 GLU QB 17 yes 100.0 28.0 28.482 101.704 73.223 6 0 yes 6.888 60 64
1 13 ASP QB 26 no 70.0 19.3 0.045 0.232 0.187 4 0 no 0.499 0 0
1 14 GLU QB 25 yes 100.0 4.1 0.711 17.558 16.847 4 0 yes 4.128 20 21
1 19 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QB 24 no 60.0 2.0 0.360 17.726 17.366 4 0 yes 4.308 20 20
1 21 GLU QB 37 no 55.0 40.9 0.007 0.017 0.010 2 0 no 0.362 0 0
1 26 LEU QB 23 no 90.0 27.0 5.918 21.960 16.042 4 0 yes 3.925 40 40
1 29 GLU QB 7 yes 95.0 3.3 0.946 28.649 27.702 7 0 yes 5.360 20 21
1 32 GLU QB 16 yes 100.0 59.4 0.879 1.480 0.602 6 0 yes 0.748 0 18
1 32 GLU QG 22 yes 100.0 37.7 8.032 21.311 13.279 4 0 yes 4.029 20 21
1 38 GLU QB 3 no 85.0 19.2 9.937 51.711 41.774 9 0 yes 6.665 20 20
1 39 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 LEU QD 1 yes 100.0 6.3 71.910 1134.491 1062.581 17 0 yes 14.886 237 258
1 41 LYS QB 15 no 85.0 0.3 0.136 40.882 40.746 6 0 yes 4.392 80 81
1 47 ASP QB 14 no 50.0 9.1 2.890 31.865 28.974 6 0 yes 5.628 20 23
1 54 PHE QB 33 yes 100.0 8.9 3.777 42.343 38.566 3 0 yes 6.441 20 20
1 55 PRO QB 36 no 0.0 0.0 0.000 63.532 63.532 2 0 yes 7.059 40 40
1 64 GLN QB 13 yes 100.0 91.4 7.586 8.304 0.718 6 0 yes 1.052 1 19
1 65 ASP QB 12 no 100.0 6.8 0.022 0.324 0.302 6 0 yes 0.616 0 16
1 66 LEU QB 5 no 100.0 32.8 31.284 95.354 64.070 8 0 yes 4.770 80 80
1 69 ASN QB 11 no 95.0 27.4 18.798 68.543 49.745 6 0 yes 6.113 40 40
1 70 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 GLN QB 4 no 100.0 88.6 4.836 5.458 0.622 8 0 yes 1.370 2 16
1 77 VAL QG 2 no 100.0 28.7 15.916 55.436 39.519 9 0 yes 4.927 54 60
1 81 ASP QB 43 no 70.0 41.2 3.337 8.091 4.754 1 0 yes 3.316 20 20
1 90 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 ARG QB 31 no 100.0 53.7 6.946 12.924 5.978 3 0 yes 2.596 20 20
1 97 LYS QB 30 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.068 0 0
1 98 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PRO QB 42 yes 95.0 86.8 0.478 0.551 0.073 1 0 yes 1.207 1 1
1 101 LEU QB 41 yes 75.0 4.1 6.927 168.416 161.488 1 0 yes 13.580 20 20
1 102 PRO QB 35 no 45.0 4.1 1.291 31.485 30.194 2 0 yes 5.497 40 40
1 105 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 18 yes 100.0 23.9 19.448 81.432 61.983 4 0 yes 5.723 60 60
1 108 TRP QB 29 yes 95.0 74.7 0.147 0.197 0.050 3 0 no 0.369 0 0
1 109 ASN QB 10 yes 100.0 28.8 10.595 36.805 26.210 6 0 yes 5.418 20 20
1 111 LEU QB 9 no 65.0 10.2 6.931 67.771 60.840 6 0 yes 6.908 40 40
1 112 ARG QB 8 yes 100.0 13.8 2.309 16.770 14.462 6 0 yes 2.723 60 60
1 113 LYS QB 6 yes 100.0 43.5 14.393 33.069 18.676 7 0 yes 4.366 20 20
1 113 LYS QG 28 yes 95.0 58.9 1.424 2.416 0.993 3 0 yes 1.322 11 20
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 4:08:29 AM GMT (wattos1)