Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
512980 | 2rru RC | 11443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rru
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.5
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 14.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 19.966
_Stereo_assign_list.Total_e_high_states 195.707
_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 3 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
1 6 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 GLU QG 46 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.182 0 0
1 8 ASP QB 7 yes 100.0 16.5 0.322 1.954 1.632 16 4 yes 1.068 20 40
1 9 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 28 no 100.0 43.8 0.108 0.246 0.138 9 3 no 0.391 0 0
1 10 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ARG QD 33 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.242 0 0
1 10 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 8 no 100.0 95.8 6.087 6.353 0.266 15 1 yes 0.556 0 13
1 12 ILE QG 21 no 100.0 100.0 0.472 0.472 0.000 11 0 no 0.000 0 0
1 13 GLU QB 32 yes 100.0 47.8 1.337 2.796 1.459 8 0 yes 1.162 20 20
1 13 GLU QG 52 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.198 0 0
1 14 SER QB 17 no 100.0 98.9 1.602 1.620 0.018 13 4 no 0.273 0 0
1 15 LEU QB 6 no 100.0 100.0 2.114 2.114 0.000 18 2 no 0.018 0 0
1 17 GLN QB 27 no 100.0 91.8 4.464 4.864 0.401 9 1 no 0.538 0 2
1 17 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
1 18 MET QB 12 no 100.0 100.0 1.597 1.597 0.000 14 4 no 0.000 0 0
1 18 MET QG 3 no 100.0 96.8 4.791 4.950 0.160 28 8 no 0.325 0 0
1 19 LEU QB 10 no 100.0 100.0 2.952 2.952 0.000 14 0 no 0.000 0 0
1 21 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 21 MET QG 14 no 100.0 99.6 1.969 1.976 0.007 13 0 no 0.235 0 0
1 23 PHE QB 11 no 100.0 99.8 2.113 2.117 0.004 14 3 no 0.080 0 0
1 24 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.070 0 0
1 25 ASP QB 15 no 100.0 97.8 1.392 1.423 0.031 13 3 no 0.466 0 0
1 26 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLY QA 44 no 100.0 100.0 0.633 0.633 0.000 4 0 no 0.000 0 0
1 29 TRP QB 39 no 100.0 100.0 0.477 0.477 0.000 5 0 no 0.006 0 0
1 30 LEU QB 13 no 100.0 100.0 0.709 0.709 0.000 14 7 no 0.000 0 0
1 30 LEU QD 1 no 100.0 94.7 73.752 77.862 4.110 66 25 yes 1.196 20 91
1 32 ARG QB 34 no 100.0 100.0 3.511 3.511 0.001 7 2 no 0.032 0 0
1 32 ARG QD 36 no 100.0 0.0 0.000 0.027 0.027 6 2 no 0.213 0 0
1 32 ARG QG 29 no 100.0 100.0 1.560 1.560 0.000 8 0 no 0.009 0 0
1 33 LEU QB 20 no 100.0 98.2 0.160 0.163 0.003 12 5 no 0.070 0 0
1 33 LEU QD 4 no 100.0 0.0 0.000 0.071 0.071 22 4 no 0.218 0 0
1 34 LEU QB 16 no 100.0 90.3 1.045 1.157 0.112 13 4 no 0.180 0 0
1 34 LEU QD 2 yes 100.0 91.0 35.502 39.005 3.503 50 18 yes 1.065 18 99
1 35 GLN QB 24 no 100.0 100.0 1.659 1.660 0.000 10 0 no 0.052 0 0
1 35 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 LYS QB 5 no 100.0 100.0 4.648 4.649 0.001 21 2 no 0.105 0 0
1 37 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 19 no 100.0 100.0 0.885 0.885 0.000 12 0 no 0.004 0 0
1 42 GLY QA 26 no 100.0 0.0 0.000 0.353 0.353 10 2 yes 0.623 0 20
1 45 LEU QB 22 no 100.0 100.0 4.256 4.256 0.000 11 2 no 0.000 0 0
1 46 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ILE QG 18 no 100.0 83.3 7.215 8.664 1.449 12 0 yes 1.245 19 36
1 49 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLN QG 9 no 90.0 53.3 7.056 13.242 6.185 14 0 yes 3.010 17 38
1 50 TYR QB 38 no 100.0 100.0 1.355 1.355 0.000 5 0 no 0.015 0 0
1 52 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 52 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_