Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
469657 | 1ahl RC | 5 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ahl
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 20
_Stereo_assign_list.Total_e_low_states 0.367
_Stereo_assign_list.Total_e_high_states 5.949
_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 SER QB 5 no 100.0 98.0 0.463 0.472 0.010 11 2 no 0.171 0 0
1 4 CYS QB 41 no 100.0 0.0 0.000 0.121 0.121 2 0 no 0.772 0 4
1 5 LEU QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 5 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 6 CYS QB 6 no 100.0 99.9 0.065 0.065 0.000 9 0 no 0.044 0 0
1 7 ASP QB 25 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 9 ASP QB 8 no 100.0 94.9 0.013 0.013 0.001 8 2 no 0.078 0 0
1 11 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 SER QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 14 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QB 13 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.075 0 0
1 16 ASN QD 16 no 35.0 94.9 0.023 0.025 0.001 5 2 no 0.074 0 0
1 18 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.086 0 0
1 19 SER QB 37 no 100.0 0.0 0.000 0.047 0.047 2 0 no 0.835 0 1
1 20 GLY QA 36 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.143 0 0
1 22 LEU QB 9 no 100.0 99.4 0.939 0.945 0.006 7 0 no 0.105 0 0
1 24 LEU QB 28 no 100.0 99.0 0.088 0.089 0.001 3 0 no 0.042 0 0
1 24 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 TYR QB 4 no 100.0 95.9 0.353 0.368 0.015 12 2 no 0.141 0 0
1 26 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 SER QB 15 no 100.0 92.9 0.028 0.030 0.002 5 0 no 0.058 0 0
1 28 GLY QA 35 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.137 0 0
1 29 CYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QG 1 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.061 0 0
1 32 GLY QA 21 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 33 TRP QB 3 no 100.0 100.0 2.668 2.669 0.001 12 0 no 0.060 0 0
1 34 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 35 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASN QD 33 no 5.0 98.3 0.005 0.005 0.000 2 0 no 0.031 0 0
1 37 LYS QB 2 no 100.0 99.3 0.701 0.705 0.005 13 2 no 0.090 0 0
1 39 HIS QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.068 0 0
1 40 GLY QA 18 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 41 PRO QB 32 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.493 0 0
1 41 PRO QD 31 no 100.0 0.0 0.000 0.098 0.098 2 0 no 0.967 0 3
1 44 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 45 TRP QB 11 no 100.0 100.0 0.226 0.226 0.000 6 0 no 0.000 0 0
1 46 CYS QB 7 no 65.0 74.0 0.009 0.013 0.003 8 2 no 0.090 0 0
1 48 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 49 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QE 30 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 49 GLN QG 29 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.136 0 0
stop_
save_