Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429500 | 2jm9 RC | 7306 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jm9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 20
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 10.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.313
_Stereo_assign_list.Total_e_high_states 226.810
_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 8 LEU QD 11 no 100.0 100.0 17.389 17.392 0.003 14 0 no 0.106 0 0
1 9 VAL QG 4 no 100.0 99.7 20.530 20.591 0.062 30 6 no 0.543 0 1
1 10 LEU QD 12 no 95.0 92.4 9.652 10.443 0.791 14 3 yes 1.505 2 3
1 12 LEU QD 8 no 95.0 89.7 11.244 12.529 1.285 24 4 yes 3.452 6 6
1 16 GLN QE 20 no 40.0 97.2 0.098 0.101 0.003 1 0 no 0.106 0 0
1 23 VAL QG 7 no 100.0 90.5 6.161 6.809 0.648 25 10 no 0.125 0 0
1 28 GLY QA 16 yes 80.0 60.7 0.108 0.177 0.070 11 2 no 0.300 0 0
1 31 LEU QD 10 no 100.0 99.9 18.109 18.123 0.014 17 8 no 0.235 0 0
1 33 LEU QD 2 no 100.0 99.6 28.143 28.260 0.117 32 10 no 0.925 0 3
1 34 LEU QD 9 no 100.0 99.8 15.648 15.672 0.024 20 3 no 0.299 0 0
1 35 ASN QD 17 no 100.0 99.7 1.730 1.735 0.005 7 2 no 0.099 0 0
1 38 ASN QD 14 no 100.0 99.9 3.967 3.972 0.005 12 2 no 0.109 0 0
1 44 VAL QG 6 no 100.0 100.0 28.570 28.575 0.005 25 6 no 0.118 0 0
1 46 VAL QG 1 no 100.0 99.4 12.014 12.084 0.070 34 13 no 0.404 0 0
1 47 ASN QD 18 no 100.0 69.2 0.376 0.544 0.168 7 6 no 0.717 0 7
1 50 GLN QE 19 no 90.0 91.1 0.229 0.252 0.022 3 3 no 0.348 0 0
1 51 GLY QA 13 yes 100.0 100.0 4.017 4.018 0.001 13 5 no 0.063 0 0
1 53 VAL QG 5 no 100.0 99.9 20.018 20.031 0.012 27 9 no 0.110 0 0
1 58 VAL QG 3 no 100.0 100.0 25.442 25.451 0.010 30 4 no 0.119 0 0
1 61 LEU QD 15 no 90.0 98.6 0.052 0.052 0.001 11 0 no 0.547 0 1
stop_
save_