Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387624 | 1mm3 RC | 5556 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mm3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.437
_Stereo_assign_list.Total_e_high_states 1.976
_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 8 HIS QB 50 no 70.0 70.2 0.288 0.410 0.122 6 0 yes 1.224 5 8
1 9 MET QB 17 no 100.0 100.0 0.093 0.093 0.000 10 3 yes 1.213 1 1
1 9 MET QG 16 no 55.0 96.2 0.199 0.207 0.008 10 3 no 0.256 0 0
1 10 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 10 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 11 PHE QB 34 no 15.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 CYS QB 11 no 50.0 95.5 0.162 0.170 0.008 11 0 no 0.210 0 0
1 13 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 13 ARG QG 13 no 85.0 95.7 0.050 0.052 0.002 11 4 no 0.886 0 2
1 15 CYS QB 49 no 60.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 16 LYS QB 2 no 100.0 0.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 16 LYS QD 6 no 90.0 97.2 0.002 0.002 0.000 13 7 no 0.197 0 0
1 16 LYS QG 4 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 17 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QB 35 no 80.0 40.6 0.004 0.010 0.006 8 1 no 0.277 0 0
1 22 LEU QB 39 no 45.0 63.5 0.050 0.078 0.028 7 0 no 0.384 0 0
1 23 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 CYS QB 5 no 50.0 52.7 0.057 0.108 0.051 13 0 no 0.701 0 1
1 25 ASP QB 38 no 90.0 97.3 0.089 0.091 0.003 7 0 no 0.713 0 4
1 27 CYS QB 29 yes 85.0 80.7 0.176 0.218 0.042 9 4 no 0.838 0 1
1 28 PRO QD 1 no 40.0 39.0 0.057 0.146 0.089 16 8 no 0.276 0 0
1 28 PRO QG 28 no 100.0 100.0 0.004 0.004 0.000 9 4 no 0.233 0 0
1 29 SER QB 44 no 100.0 100.0 0.019 0.019 0.000 6 0 no 0.311 0 0
1 30 SER QB 40 no 5.0 96.4 0.023 0.024 0.001 7 1 no 0.123 0 0
1 31 TYR QB 33 no 50.0 95.1 0.007 0.007 0.000 8 0 no 0.065 0 0
1 32 HIS QB 3 no 100.0 98.3 0.229 0.233 0.004 14 0 no 0.142 0 0
1 34 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 CYS QB 10 no 20.0 96.4 0.013 0.014 0.000 11 0 no 0.100 0 0
1 37 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 37 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 38 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 38 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 38 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LEU QB 31 no 5.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 42 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 44 PRO QD 12 no 100.0 12.8 0.010 0.076 0.066 11 4 yes 1.183 1 1
1 45 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 48 TRP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 49 GLN QE 20 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.180 0 0
1 49 GLN QG 8 no 5.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 PRO QD 7 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 51 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 ARG QD 9 no 10.0 56.7 0.003 0.006 0.002 12 8 no 0.167 0 0
1 52 ARG QG 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.006 0 0
1 56 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 PRO QG 24 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
stop_
save_