Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618116 | 5o2v RC | 34144 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5o2v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.272
_Stereo_assign_list.Total_e_high_states 44.810
_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 2 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 MET QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.154 0 0
1 6 PRO QD 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.068 0 0
1 9 LEU QB 40 no 100.0 0.0 0.000 0.298 0.298 4 2 no 0.000 0 0
1 9 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 10 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 VAL QG 2 no 95.0 94.8 12.608 13.301 0.693 23 6 yes 1.934 5 7
1 13 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 14 LEU QB 7 no 100.0 99.9 2.615 2.619 0.004 9 1 no 0.176 0 0
1 15 SER QB 11 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.092 0 0
1 17 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 5 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.106 0 0
1 20 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 23 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.040 0 0
1 26 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 9 no 100.0 0.0 0.000 0.041 0.041 8 0 no 0.239 0 0
1 27 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 SER QB 42 no 55.0 6.5 0.058 0.896 0.838 3 0 yes 1.503 9 9
1 30 ILE QG 8 no 100.0 100.0 0.485 0.485 0.000 8 0 no 0.000 0 0
1 31 GLY QA 15 no 100.0 99.9 3.998 4.002 0.003 8 2 no 0.099 0 0
1 32 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 32 PRO QD 41 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.086 0 0
1 33 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LYS QB 14 no 100.0 97.2 0.869 0.894 0.025 8 2 no 0.343 0 0
1 38 MET QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 39 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 MET QB 51 no 0.0 0.0 0.000 0.013 0.013 2 0 no 0.210 0 0
1 47 PRO QB 16 no 100.0 100.0 1.214 1.214 0.000 7 1 no 0.032 0 0
1 48 TYR QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 49 CYS QB 30 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 50 PHE QB 6 no 100.0 99.9 1.441 1.442 0.001 10 2 no 0.084 0 0
1 51 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 24 no 50.0 80.6 0.877 1.089 0.212 5 2 no 0.734 0 10
1 56 HIS QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
1 58 HIS QB 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.111 0 0
1 63 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QD 4 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.150 0 0
1 66 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.042 0 0
1 67 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 ARG QG 50 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.166 0 0
1 70 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 76 VAL QG 3 no 100.0 99.7 10.772 10.803 0.032 17 0 no 0.347 0 0
1 77 LYS QB 23 no 100.0 93.5 0.818 0.874 0.057 6 1 no 0.030 0 0
1 78 VAL QG 1 no 100.0 99.4 6.783 6.822 0.039 28 7 no 0.874 0 1
1 79 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 80 TRP QB 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.051 0 0
1 84 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 89 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_