Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
423811 | 2fgx RC | 6929 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fgx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 46.2
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.047
_Stereo_assign_list.Total_e_high_states 147.928
_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 26 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 VAL QG 19 no 50.0 97.5 0.031 0.032 0.001 12 0 no 0.104 0 0
1 32 LEU QD 3 no 100.0 91.7 16.565 18.061 1.496 28 9 no 0.086 0 0
1 33 VAL QG 1 yes 95.0 45.5 3.339 7.334 3.995 31 8 no 0.213 0 0
1 34 VAL QG 15 yes 100.0 99.5 4.680 4.705 0.026 19 1 no 0.213 0 0
1 36 GLY QA 21 no 85.0 99.9 0.713 0.714 0.001 11 3 no 0.000 0 0
1 42 LEU QD 13 no 100.0 100.0 6.085 6.088 0.002 21 8 no 0.140 0 0
1 52 VAL QG 10 yes 100.0 100.0 18.550 18.550 0.001 23 0 no 0.059 0 0
1 53 LEU QD 17 no 100.0 44.9 1.638 3.651 2.012 16 6 yes 1.444 20 21
1 54 GLN QE 18 no 90.0 98.8 0.176 0.179 0.002 14 5 no 0.099 0 0
1 61 LEU QD 2 yes 100.0 100.0 14.398 14.401 0.003 29 7 no 0.102 0 0
1 63 VAL QG 11 no 100.0 100.0 9.317 9.317 0.000 22 1 no 0.023 0 0
1 65 ASN QD 22 no 60.0 99.3 0.327 0.330 0.002 10 6 no 0.155 0 0
1 69 ASN QD 23 no 35.0 83.1 0.002 0.002 0.000 7 4 no 0.055 0 0
1 72 LEU QD 14 yes 100.0 100.0 2.135 2.135 0.000 20 6 no 0.042 0 0
1 75 LEU QD 16 no 100.0 100.0 2.621 2.621 0.000 18 4 no 0.000 0 0
1 77 ASN QD 24 no 95.0 99.1 0.004 0.004 0.000 5 3 no 0.295 0 0
1 80 VAL QG 9 yes 100.0 83.2 1.206 1.449 0.243 25 6 yes 1.304 2 3
1 82 VAL QG 4 yes 100.0 98.4 3.967 4.033 0.066 27 4 no 0.334 0 0
1 83 LEU QD 6 yes 100.0 88.7 14.883 16.789 1.905 27 9 no 0.233 0 0
1 86 VAL QG 8 yes 100.0 99.7 17.521 17.582 0.061 25 5 no 0.353 0 0
1 87 ASN QD 25 no 50.0 99.6 0.393 0.394 0.002 4 3 no 0.093 0 0
1 92 LEU QD 7 yes 100.0 99.3 7.662 7.717 0.055 26 7 no 0.333 0 0
1 97 LEU QD 5 yes 100.0 99.8 5.895 5.909 0.014 27 7 no 0.138 0 0
1 101 VAL QG 12 yes 100.0 99.0 5.575 5.629 0.054 22 3 no 0.326 0 0
1 103 GLY QA 20 no 70.0 64.7 0.195 0.301 0.106 12 1 no 0.399 0 0
stop_
save_