NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
555318 |
2lns   |
18178 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lns
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 29.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 15.524
_Stereo_assign_list.Total_e_high_states 186.445
_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 9 LEU QD 18 no 90.0 41.7 0.074 0.178 0.104 7 0 no 0.344 0 0
1 17 LEU QD 14 no 100.0 83.2 2.247 2.701 0.454 11 5 no 0.572 0 5
1 27 LEU QD 8 no 100.0 89.8 15.529 17.301 1.772 15 6 yes 1.351 10 10
1 37 LEU QD 23 no 100.0 96.8 1.934 1.997 0.063 5 1 no 0.236 0 0
1 43 LEU QD 16 no 100.0 53.2 0.052 0.097 0.045 10 1 no 0.349 0 0
1 52 LEU QD 7 no 100.0 93.7 19.969 21.316 1.347 15 5 yes 1.136 10 10
1 55 VAL QG 1 no 100.0 100.0 2.638 2.639 0.001 24 1 no 0.054 0 0
1 65 LEU QD 17 no 100.0 99.0 10.497 10.603 0.106 9 4 no 0.822 0 2
1 68 GLN QE 26 no 100.0 3.5 0.003 0.096 0.093 2 2 no 0.822 0 2
1 70 VAL QG 5 no 100.0 76.4 2.290 2.998 0.708 15 1 yes 0.820 0 10
1 71 LEU QD 4 yes 100.0 72.2 0.533 0.738 0.205 16 5 no 0.608 0 1
1 72 LEU QD 25 no 90.0 35.2 0.023 0.065 0.042 5 3 no 0.251 0 0
1 74 LEU QD 19 no 100.0 95.7 0.932 0.975 0.042 7 3 no 0.251 0 0
1 75 VAL QG 11 no 100.0 98.6 14.889 15.105 0.216 12 1 no 0.550 0 3
1 83 LEU QD 20 no 100.0 100.0 3.904 3.904 0.001 6 1 no 0.081 0 0
1 90 VAL QG 9 no 100.0 59.4 7.796 13.133 5.337 14 0 yes 1.366 30 49
1 96 VAL QG 2 no 100.0 100.0 6.194 6.194 0.000 18 5 no 0.000 0 0
1 100 LEU QD 6 no 100.0 90.6 12.396 13.689 1.293 15 4 yes 1.260 9 10
1 102 VAL QG 3 no 100.0 95.0 13.103 13.790 0.687 16 1 yes 0.654 0 12
1 114 LEU QD 15 no 100.0 84.0 11.165 13.299 2.134 10 1 yes 1.016 2 33
1 124 LEU QD 12 no 100.0 99.9 9.136 9.146 0.010 11 1 no 0.109 0 0
1 125 LEU QD 13 no 100.0 98.2 6.891 7.014 0.123 11 4 no 0.212 0 0
1 126 LEU QD 10 no 100.0 97.0 21.403 22.067 0.664 12 1 yes 0.729 0 10
1 128 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 133 LEU QD 24 no 100.0 100.0 0.010 0.010 0.000 5 2 no 0.115 0 0
1 135 LEU QD 22 no 100.0 99.1 5.512 5.560 0.048 5 0 no 0.230 0 0
1 136 LEU QD 21 no 100.0 98.4 1.802 1.830 0.029 5 0 no 0.189 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 8:23:07 AM GMT (wattos1)