Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439674 | 2k76 RC | 15946 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k76
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 21.220
_Stereo_assign_list.Total_e_high_states 62.796
_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 2 PHE QB 4 no 90.0 83.6 0.074 0.089 0.015 9 4 no 0.290 0 0
1 3 PRO QB 21 no 100.0 97.0 0.013 0.013 0.000 3 3 no 0.000 0 0
1 3 PRO QD 2 no 30.0 16.0 0.781 4.869 4.088 15 8 yes 3.347 5 5
1 4 PRO QB 31 no 100.0 99.8 0.849 0.850 0.002 1 0 no 0.091 0 0
1 6 PRO QD 30 no 100.0 98.9 0.376 0.380 0.004 1 0 no 0.087 0 0
1 7 PRO QG 29 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.070 0 0
1 8 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 GLU QB 17 no 30.0 16.7 0.000 0.000 0.000 4 0 no 0.048 0 0
1 12 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 12 PRO QD 32 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 VAL QG 12 no 60.0 42.9 0.508 1.185 0.676 5 0 yes 0.972 0 10
1 15 ASP QB 24 no 70.0 87.2 0.008 0.009 0.001 2 0 no 0.105 0 0
1 17 ILE QG 28 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
1 18 ARG QG 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 PHE QB 11 no 20.0 99.2 0.025 0.026 0.000 5 0 no 0.046 0 0
1 19 PHE QD 6 no 60.0 57.4 5.868 10.224 4.356 8 1 yes 3.677 17 28
1 20 TYR QB 5 no 100.0 99.4 0.155 0.156 0.001 8 0 no 0.091 0 0
1 20 TYR QD 14 no 100.0 99.9 8.163 8.168 0.004 5 1 no 0.173 0 0
1 21 ASN QB 9 no 90.0 99.0 0.573 0.578 0.006 7 1 no 0.106 0 0
1 21 ASN QD 18 no 30.0 99.7 0.131 0.132 0.000 3 0 no 0.057 0 0
1 22 ASP QB 13 no 90.0 99.1 1.976 1.995 0.018 5 1 no 0.161 0 0
1 23 LEU QD 23 no 40.0 56.8 0.362 0.637 0.275 2 0 yes 1.226 1 3
1 24 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 TYR QD 8 no 50.0 68.7 6.243 9.085 2.842 7 1 yes 4.168 16 27
1 26 TYR QE 15 no 50.0 66.3 8.812 13.287 4.475 5 3 yes 4.241 22 25
1 27 LEU QB 1 no 70.0 1.5 0.061 4.076 4.015 15 6 yes 2.230 10 10
1 27 LEU QD 3 no 100.0 87.8 2.446 2.785 0.339 12 5 yes 0.990 0 11
1 28 ASN QB 22 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 28 ASN QD 7 no 90.0 93.1 0.815 0.875 0.061 8 2 no 0.464 0 0
1 29 VAL QG 10 no 70.0 98.3 2.393 2.434 0.040 6 1 no 0.434 0 0
1 30 VAL QG 25 no 100.0 100.0 0.940 0.940 0.000 2 1 no 0.000 0 0
stop_
save_