Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
521850 | 2l71 RC | 17331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l71
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 82.1
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 199.497
_Stereo_assign_list.Total_e_high_states 267.664
_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 1 TYR QB 14 yes 100.0 20.9 0.325 1.551 1.227 6 0 yes 1.232 12 15
1 3 GLU QB 23 no 100.0 0.0 0.000 0.070 0.070 4 0 no 0.280 0 0
1 4 GLY QA 11 no 60.0 2.2 0.196 8.704 8.509 7 0 yes 3.593 24 26
1 7 ILE QG 10 yes 100.0 44.7 1.523 3.404 1.881 7 0 yes 2.220 14 21
1 8 SER QB 9 no 86.7 46.1 3.288 7.125 3.837 7 0 yes 2.486 14 45
1 10 TYR QB 5 no 100.0 39.3 1.426 3.630 2.205 8 0 yes 1.496 16 28
1 11 SER QB 22 no 66.7 37.2 1.610 4.326 2.716 4 0 yes 2.170 10 20
1 12 ILE QG 8 no 66.7 23.1 2.112 9.161 7.049 7 0 yes 3.265 31 44
1 15 ASP QB 27 no 93.3 79.2 0.014 0.018 0.004 2 0 no 0.231 0 0
1 18 HIS QB 17 no 60.0 0.8 0.013 1.650 1.637 5 0 yes 1.422 15 15
1 20 GLN QE 25 no 93.3 3.0 0.823 27.273 26.450 4 2 yes 3.783 28 28
1 21 ASP QB 16 yes 100.0 64.7 2.093 3.235 1.142 5 0 yes 1.186 12 15
1 23 VAL QG 2 yes 93.3 17.4 8.349 48.108 39.759 21 7 yes 5.118 73 79
1 24 ASN QB 6 no 93.3 34.2 1.448 4.235 2.787 8 4 yes 1.286 27 27
1 24 ASN QD 18 no 66.7 24.5 2.496 10.186 7.690 5 4 yes 3.181 14 30
1 25 TRP QB 7 no 100.0 99.1 2.960 2.988 0.027 7 0 no 0.274 0 0
1 26 LEU QD 1 no 60.0 1.0 0.328 32.909 32.581 25 4 yes 4.609 98 135
1 27 LEU QD 4 yes 100.0 94.6 5.261 5.560 0.299 12 1 yes 0.741 0 9
1 29 GLN QE 3 no 100.0 34.1 19.546 57.399 37.853 16 0 yes 5.021 96 123
1 31 GLY QA 21 no 93.3 80.3 1.324 1.650 0.326 4 0 yes 1.196 1 8
1 32 LYS QB 20 no 93.3 41.4 1.677 4.052 2.376 4 0 yes 1.924 11 19
1 33 LYS QB 13 no 86.7 59.2 1.254 2.117 0.863 6 0 yes 1.742 6 8
1 34 ASN QD 24 yes 93.3 39.2 5.896 15.030 9.134 4 1 yes 4.121 18 21
1 35 ASP QB 19 no 93.3 26.5 1.260 4.750 3.490 4 0 yes 2.108 15 22
1 38 HIS QB 12 no 73.3 33.1 2.285 6.901 4.615 7 1 yes 2.571 12 20
1 39 ASN QB 15 no 53.3 8.6 0.063 0.731 0.668 6 2 no 0.673 0 3
1 39 ASN QD 28 yes 100.0 87.2 0.582 0.668 0.086 2 2 no 0.673 0 3
1 42 GLN QB 26 no 60.0 6.3 0.015 0.232 0.217 2 0 yes 1.116 2 2
stop_
save_