Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573668 | 2m3j RC | 18965 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.049
_Stereo_assign_list.Total_e_high_states 51.398
_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 CYS QB 12 no 100.0 99.9 1.996 1.999 0.002 10 4 no 0.067 0 0
1 2 PRO QD 4 no 100.0 100.0 2.667 2.668 0.001 15 7 no 0.034 0 0
1 2 PRO QG 16 no 100.0 99.9 0.674 0.675 0.001 8 4 no 0.043 0 0
1 3 GLY QA 17 no 100.0 99.9 3.206 3.209 0.003 7 2 no 0.074 0 0
1 4 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 5 GLY QA 38 no 65.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0
1 6 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 7 GLN QG 22 no 100.0 97.1 0.163 0.168 0.005 6 0 no 0.079 0 0
1 8 CYS QB 13 no 100.0 100.0 0.900 0.900 0.000 9 5 no 0.005 0 0
1 9 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 10 no 100.0 100.0 6.891 6.891 0.000 11 1 no 0.029 0 0
1 11 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 12 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 13 ASN QB 6 no 100.0 99.8 4.880 4.888 0.008 14 4 no 0.097 0 0
1 13 ASN QD 3 no 100.0 98.6 0.523 0.530 0.007 16 6 no 0.097 0 0
1 14 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 15 CYS QB 8 no 100.0 99.9 2.804 2.808 0.003 12 3 no 0.070 0 0
1 16 CYS QB 15 no 100.0 99.5 0.525 0.528 0.003 8 2 no 0.074 0 0
1 17 PRO QB 33 no 100.0 100.0 0.233 0.233 0.000 2 0 no 0.000 0 0
1 17 PRO QG 39 no 100.0 100.0 0.670 0.670 0.000 2 1 no 0.018 0 0
1 18 PRO QB 40 no 100.0 100.0 0.586 0.586 0.000 1 0 no 0.000 0 0
1 19 LEU QB 11 no 100.0 100.0 1.899 1.899 0.000 10 4 no 0.013 0 0
1 19 LEU QD 24 no 100.0 100.0 12.539 12.541 0.002 6 2 no 0.047 0 0
1 21 CYS QB 9 no 100.0 100.0 0.871 0.871 0.000 12 4 no 0.000 0 0
1 22 ILE QG 5 no 100.0 100.0 2.024 2.024 0.000 14 2 no 0.026 0 0
1 23 PRO QB 30 no 100.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0
1 23 PRO QG 23 no 100.0 100.0 0.558 0.558 0.000 6 2 no 0.000 0 0
1 24 GLY QA 18 no 100.0 100.0 0.804 0.804 0.000 7 4 no 0.000 0 0
1 25 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 20 no 100.0 100.0 0.107 0.107 0.000 6 0 no 0.000 0 0
1 26 PRO QG 19 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.045 0 0
1 27 TYR QB 25 no 100.0 100.0 0.546 0.546 0.000 5 0 no 0.025 0 0
1 28 GLY QA 1 no 100.0 99.7 2.256 2.263 0.007 22 5 no 0.097 0 0
1 29 ILE QG 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 30 CYS QB 7 no 100.0 99.8 1.003 1.004 0.002 12 2 no 0.053 0 0
1 31 TYR QB 2 no 100.0 99.9 1.616 1.617 0.002 17 2 no 0.045 0 0
1 32 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_