Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551217 | 2lwd RC | 18622 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lwd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 22.2
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 77.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 74.918
_Stereo_assign_list.Total_e_high_states 374.625
_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 LEU QD 12 yes 90.0 91.2 14.704 16.125 1.421 23 10 yes 2.355 4 25
1 13 TYR QD 22 no 100.0 97.9 21.891 22.365 0.473 12 8 no 0.000 0 0
1 13 TYR QE 20 no 100.0 98.1 20.405 20.796 0.391 14 9 yes 1.261 1 10
1 15 LEU QD 11 no 75.0 65.6 23.296 35.527 12.232 24 17 yes 3.262 55 108
1 16 LEU QD 6 yes 100.0 99.2 18.317 18.468 0.151 30 13 no 0.264 0 0
1 17 LEU QD 5 yes 80.0 76.4 3.308 4.329 1.021 36 15 yes 1.302 10 19
1 20 LEU QD 7 no 55.0 32.7 0.899 2.751 1.852 29 15 yes 2.288 12 30
1 24 PHE QD 21 no 90.0 90.4 16.141 17.846 1.705 12 6 yes 3.249 4 6
1 24 PHE QE 15 no 90.0 91.0 22.249 24.451 2.202 18 10 yes 3.337 8 13
1 37 LEU QD 8 no 60.0 44.4 6.380 14.356 7.976 26 9 yes 2.766 46 58
1 41 LEU QD 13 no 75.0 70.3 4.378 6.231 1.854 23 13 yes 2.390 8 26
1 50 LEU QD 25 no 55.0 2.6 0.040 1.549 1.509 8 2 yes 1.769 9 27
1 57 GLY QA 23 no 65.0 82.1 0.362 0.441 0.079 11 0 no 0.485 0 0
1 61 GLY QA 10 no 100.0 84.8 5.640 6.654 1.015 24 3 yes 1.076 12 20
1 65 LEU QD 14 yes 85.0 84.9 8.141 9.589 1.447 21 9 yes 2.263 13 14
1 66 VAL QG 4 yes 90.0 80.9 9.198 11.370 2.172 39 16 yes 1.966 15 25
1 69 LEU QD 19 no 80.0 79.8 6.294 7.888 1.594 15 10 yes 1.970 8 20
1 70 LEU QD 2 no 70.0 22.1 1.853 8.380 6.527 41 23 yes 1.943 25 47
1 76 ASN QD 27 no 10.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 81 LEU QD 3 no 80.0 71.7 8.746 12.196 3.450 40 19 yes 2.348 26 32
1 83 LEU QD 18 no 55.0 12.9 0.801 6.223 5.422 15 8 yes 2.525 26 47
1 85 LEU QD 1 no 90.0 84.2 28.336 33.664 5.328 48 24 yes 2.664 39 59
1 90 ASN QD 26 no 95.0 13.7 0.021 0.150 0.130 3 3 no 0.160 0 0
1 92 PHE QD 16 no 100.0 93.2 30.970 33.227 2.257 17 9 yes 0.528 0 20
1 92 PHE QE 24 no 100.0 99.1 37.415 37.736 0.321 10 5 no 0.062 0 0
1 95 LEU QD 17 no 50.0 13.3 1.422 10.726 9.305 17 10 yes 2.551 42 66
1 98 VAL QG 9 yes 85.0 73.4 8.500 11.586 3.086 25 12 yes 1.823 28 38
stop_
save_