Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392164 | 1ps2 RC | 4933 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ps2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 19
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 64.233
_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 GLN QB 32 no 100.0 100.0 0.221 0.221 0.000 4 0 no 0.000 0 0
1 5 GLU QB 31 no 84.2 100.0 0.046 0.046 0.000 4 0 no 0.000 0 0
1 5 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 CYS QB 30 no 100.0 100.0 0.532 0.532 0.000 4 0 no 0.000 0 0
1 9 VAL QG 1 no 100.0 100.0 14.976 14.976 0.000 24 3 no 0.028 0 0
1 11 PRO QB 36 no 89.5 100.0 0.941 0.941 0.000 4 4 no 0.006 0 0
1 12 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 20 no 100.0 100.0 0.184 0.184 0.000 6 1 no 0.000 0 0
1 14 ARG QB 6 no 100.0 100.0 5.164 5.164 0.000 12 3 no 0.017 0 0
1 14 ARG QD 25 no 100.0 100.0 0.767 0.767 0.000 5 1 no 0.003 0 0
1 14 ARG QG 8 no 57.9 100.0 0.023 0.023 0.000 11 5 no 0.000 0 0
1 15 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 15 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 ASN QB 15 no 52.6 100.0 0.009 0.009 0.000 7 3 no 0.000 0 0
1 17 CYS QB 4 no 100.0 99.9 2.154 2.155 0.001 14 3 no 0.051 0 0
1 18 GLY QA 34 no 100.0 100.0 2.761 2.762 0.000 4 2 no 0.058 0 0
1 19 PHE QB 17 no 100.0 99.9 3.266 3.270 0.004 6 0 no 0.073 0 0
1 20 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 23 no 94.7 99.9 0.194 0.194 0.000 5 0 no 0.027 0 0
1 21 GLY QA 29 no 89.5 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 VAL QG 2 no 100.0 100.0 15.499 15.500 0.000 23 5 no 0.043 0 0
1 24 PRO QD 41 no 36.8 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 26 GLN QB 13 no 100.0 100.0 0.405 0.405 0.000 9 0 no 0.000 0 0
1 26 GLN QE 39 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.005 0 0
1 27 CYS QB 11 no 100.0 100.0 0.617 0.617 0.000 10 1 no 0.000 0 0
1 31 GLY QA 38 no 47.4 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 32 CYS QB 19 no 100.0 100.0 0.833 0.833 0.000 6 1 no 0.006 0 0
1 33 CYS QB 10 no 100.0 100.0 0.854 0.854 0.000 10 0 no 0.038 0 0
1 34 PHE QB 14 no 94.7 100.0 0.391 0.391 0.000 8 0 no 0.004 0 0
1 35 ASP QB 33 no 78.9 100.0 0.186 0.186 0.000 4 1 no 0.000 0 0
1 36 ASP QB 16 no 100.0 100.0 1.164 1.164 0.000 6 0 no 0.023 0 0
1 38 VAL QG 12 no 100.0 100.0 1.543 1.543 0.000 10 3 no 0.006 0 0
1 41 VAL QG 3 no 100.0 100.0 8.010 8.010 0.000 22 9 no 0.000 0 0
1 42 PRO QB 18 no 100.0 100.0 0.402 0.402 0.000 6 1 no 0.000 0 0
1 42 PRO QD 9 no 100.0 100.0 0.419 0.419 0.000 11 8 no 0.000 0 0
1 43 TRP QB 5 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 44 CYS QB 7 no 100.0 100.0 1.843 1.843 0.000 12 7 no 0.058 0 0
1 45 PHE QB 24 no 5.3 100.0 0.005 0.005 0.000 5 1 no 0.000 0 0
1 46 TYR QB 22 no 100.0 100.0 0.210 0.210 0.000 5 0 no 0.000 0 0
1 47 PRO QB 21 no 100.0 100.0 0.572 0.572 0.000 5 0 no 0.000 0 0
1 47 PRO QD 28 no 94.7 100.0 0.011 0.011 0.000 4 0 no 0.000 0 0
1 50 ILE QG 27 no 26.3 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_