Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384423 | 1khm RC | 4405 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1khm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_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 0.253
_Stereo_assign_list.Total_e_high_states 38.228
_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 17 GLN QB 16 no 100.0 100.0 0.387 0.387 0.000 4 0 no 0.034 0 0
1 18 VAL QG 3 no 100.0 99.8 8.314 8.332 0.018 17 5 no 0.140 0 0
1 22 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 ARG QB 12 no 100.0 97.4 0.325 0.334 0.009 6 0 no 0.111 0 0
1 51 GLU QB 11 no 85.0 85.8 0.096 0.112 0.016 6 0 no 0.334 0 0
1 57 GLU QB 15 no 75.0 97.8 0.134 0.137 0.003 4 0 no 0.126 0 0
1 58 ASP QB 10 no 95.0 98.5 0.278 0.283 0.004 6 0 no 0.264 0 0
1 59 ARG QB 8 no 100.0 92.1 1.264 1.373 0.109 9 0 no 0.400 0 0
1 72 ASN QB 7 no 100.0 99.8 0.394 0.394 0.001 11 0 no 0.044 0 0
1 74 GLN QB 13 no 100.0 100.0 0.850 0.850 0.000 5 0 no 0.009 0 0
1 76 LEU QB 5 no 100.0 100.0 0.052 0.052 0.000 13 4 no 0.012 0 0
1 76 LEU QD 2 no 100.0 100.0 14.410 14.411 0.001 23 5 no 0.058 0 0
1 77 LEU QB 6 no 100.0 97.3 0.792 0.814 0.022 12 5 no 0.140 0 0
1 77 LEU QD 1 no 100.0 99.8 7.852 7.869 0.017 26 8 no 0.136 0 0
1 79 ASN QB 9 no 40.0 99.4 0.116 0.117 0.001 7 1 no 0.072 0 0
1 81 VAL QG 4 no 100.0 98.1 2.650 2.703 0.053 13 0 no 0.265 0 0
1 84 TYR QB 14 no 65.0 100.0 0.061 0.061 0.000 4 0 no 0.009 0 0
stop_
save_