Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394119 | 1r05 RC | 5956 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r05
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 6
_Stereo_assign_list.Total_e_low_states 0.095
_Stereo_assign_list.Total_e_high_states 7.548
_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 19 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 2 no 100.0 100.0 0.125 0.125 0.000 18 0 no 0.000 0 0
1 30 VAL QG 12 no 100.0 99.1 1.615 1.629 0.014 10 2 no 0.262 0 0
1 33 LEU QD 4 no 50.0 95.4 0.296 0.310 0.014 15 2 no 0.262 0 0
1 35 GLY QA 42 no 16.7 97.4 0.086 0.088 0.002 1 0 no 0.103 0 0
1 42 GLN QE 22 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.229 0 0
1 42 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 44 LEU QD 6 no 66.7 99.3 0.284 0.286 0.002 13 0 no 0.078 0 0
1 50 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QE 24 no 33.3 100.0 0.200 0.200 0.000 5 0 no 0.022 0 0
1 54 MET QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 61 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 GLN QE 26 no 100.0 100.0 0.992 0.992 0.000 4 0 no 0.001 0 0
1 68 LEU QD 20 no 16.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 ASN QD 35 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.046 0 0
1 75 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 79 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 82 LEU QD 16 no 50.0 100.0 0.115 0.115 0.000 8 0 no 0.000 0 0
2 19 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 LEU QD 1 no 100.0 100.0 0.124 0.124 0.000 18 0 no 0.000 0 0
2 30 VAL QG 11 no 100.0 99.3 1.605 1.616 0.011 10 2 no 0.202 0 0
2 33 LEU QD 3 no 50.0 96.7 0.319 0.329 0.011 15 2 no 0.202 0 0
2 35 GLY QA 40 no 16.7 97.7 0.086 0.088 0.002 1 0 no 0.096 0 0
2 42 GLN QE 19 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.228 0 0
2 42 GLN QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
2 44 LEU QD 5 no 66.7 99.6 0.303 0.304 0.001 13 0 no 0.070 0 0
2 50 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 GLN QE 23 no 33.3 100.0 0.195 0.195 0.000 5 0 no 0.000 0 0
2 54 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 58 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 61 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 62 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 63 GLN QE 25 no 100.0 100.0 0.988 0.988 0.000 4 0 no 0.000 0 0
2 68 LEU QD 17 no 33.3 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 72 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 72 ASN QD 31 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
2 75 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 79 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 82 LEU QD 15 no 50.0 100.0 0.119 0.119 0.000 8 0 no 0.000 0 0
stop_
save_