Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
408747 | 1z09 RC | 6527 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1z09
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 10
_Stereo_assign_list.Total_e_low_states 0.912
_Stereo_assign_list.Total_e_high_states 79.249
_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 4 VAL QG 8 no 100.0 99.7 7.441 7.461 0.020 13 0 no 0.298 0 0
1 8 LEU QD 4 no 100.0 96.1 2.902 3.019 0.116 14 1 no 0.350 0 0
1 11 LEU QD 22 no 100.0 98.7 4.645 4.704 0.060 8 1 no 0.284 0 0
1 17 VAL QG 2 no 100.0 98.4 9.206 9.358 0.152 18 0 no 0.442 0 0
1 22 VAL QG 20 no 100.0 98.7 0.955 0.968 0.013 8 0 no 0.168 0 0
1 23 VAL QG 14 no 100.0 99.9 2.868 2.870 0.002 9 0 no 0.147 0 0
1 45 LEU QD 7 no 90.0 99.8 1.518 1.520 0.002 13 0 no 0.083 0 0
1 51 LEU QD 19 no 100.0 99.2 3.612 3.642 0.030 8 0 no 0.314 0 0
1 57 VAL QG 13 no 80.0 18.0 0.008 0.044 0.036 9 0 no 0.251 0 0
1 66 LEU QD 12 no 50.0 99.2 0.219 0.221 0.002 9 0 no 0.088 0 0
1 69 LEU QD 18 no 90.0 99.6 2.464 2.474 0.009 8 0 no 0.228 0 0
1 80 VAL QG 26 no 60.0 96.6 0.225 0.233 0.008 3 0 no 0.144 0 0
1 88 LEU QD 25 no 100.0 99.9 2.032 2.035 0.003 3 0 no 0.124 0 0
1 90 VAL QG 28 no 100.0 99.7 1.071 1.074 0.003 2 0 no 0.076 0 0
2 4 VAL QG 6 no 100.0 99.7 7.439 7.459 0.020 13 0 no 0.298 0 0
2 8 LEU QD 3 no 100.0 96.1 2.902 3.018 0.117 14 1 no 0.349 0 0
2 11 LEU QD 21 no 100.0 98.7 4.645 4.704 0.060 8 1 no 0.284 0 0
2 17 VAL QG 1 no 100.0 98.4 9.207 9.359 0.152 18 0 no 0.441 0 0
2 22 VAL QG 17 no 100.0 98.7 0.955 0.968 0.013 8 0 no 0.169 0 0
2 23 VAL QG 11 no 100.0 99.9 2.869 2.872 0.002 9 0 no 0.146 0 0
2 45 LEU QD 5 no 90.0 99.9 1.509 1.511 0.002 13 0 no 0.072 0 0
2 51 LEU QD 16 no 100.0 99.2 3.611 3.641 0.030 8 0 no 0.313 0 0
2 57 VAL QG 10 no 80.0 17.6 0.008 0.044 0.036 9 0 no 0.252 0 0
2 66 LEU QD 9 no 50.0 99.2 0.219 0.221 0.002 9 0 no 0.088 0 0
2 69 LEU QD 15 no 90.0 99.6 2.475 2.484 0.009 8 0 no 0.227 0 0
2 80 VAL QG 24 no 60.0 96.6 0.225 0.233 0.008 3 0 no 0.144 0 0
2 88 LEU QD 23 no 100.0 99.9 2.033 2.036 0.003 3 0 no 0.125 0 0
2 90 VAL QG 27 no 100.0 99.7 1.072 1.075 0.003 2 0 no 0.076 0 0
stop_
save_