Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
600618 | 2n0z RC | 25541 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.092
_Stereo_assign_list.Total_e_high_states 140.169
_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 3 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 4 LYS QB 33 no 0.0 0.0 0.000 0.254 0.254 6 0 no 0.955 0 7
1 4 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 5 TYR QB 20 no 100.0 100.0 1.836 1.836 0.000 10 6 no 0.000 0 0
1 6 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 LEU QD 2 no 100.0 100.0 24.037 24.041 0.004 42 16 no 0.204 0 0
1 8 SER QB 55 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.190 0 0
1 9 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 LYS QG 54 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.132 0 0
1 10 TRP QB 12 no 100.0 100.0 8.003 8.003 0.000 14 6 no 0.000 0 0
1 11 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LYS QD 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 11 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 12 TYR QB 25 no 100.0 100.0 3.454 3.455 0.001 8 0 no 0.071 0 0
1 14 GLU QB 9 no 100.0 100.0 0.633 0.633 0.000 15 3 no 0.053 0 0
1 14 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 LEU QB 11 no 100.0 100.0 0.715 0.715 0.000 14 4 no 0.027 0 0
1 15 LEU QD 1 no 100.0 98.8 28.563 28.919 0.356 48 19 no 0.774 0 5
1 16 ARG QB 30 no 100.0 0.0 0.000 0.060 0.060 6 0 no 0.368 0 0
1 16 ARG QD 29 no 100.0 0.0 0.000 0.294 0.294 6 0 yes 1.007 1 8
1 16 ARG QG 13 no 100.0 99.7 0.404 0.405 0.001 13 4 no 0.068 0 0
1 17 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 19 ILE QG 6 no 100.0 100.0 2.568 2.568 0.000 16 5 no 0.000 0 0
1 20 ASN QB 17 no 100.0 96.7 3.653 3.779 0.126 11 2 no 0.428 0 0
1 20 ASN QD 15 no 100.0 100.0 0.837 0.837 0.000 12 7 no 0.001 0 0
1 22 SER QB 8 no 100.0 100.0 4.377 4.377 0.000 15 3 no 0.000 0 0
1 23 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASP QB 7 no 100.0 99.9 0.335 0.335 0.000 16 6 no 0.020 0 0
1 25 ILE QG 28 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.098 0 0
1 26 GLU QB 16 no 100.0 100.0 0.684 0.684 0.000 11 1 no 0.009 0 0
1 26 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QB 10 no 100.0 99.3 1.922 1.937 0.014 15 8 no 0.142 0 0
1 27 LEU QD 3 no 100.0 100.0 24.680 24.681 0.001 31 14 no 0.092 0 0
1 28 LEU QB 14 no 100.0 100.0 2.870 2.870 0.000 12 4 no 0.007 0 0
1 28 LEU QD 4 no 100.0 99.1 16.507 16.662 0.155 22 5 no 0.516 0 1
1 31 CYS QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QB 27 no 100.0 98.8 5.372 5.439 0.067 6 0 no 0.331 0 0
1 33 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 34 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 34 GLU QG 47 no 0.0 0.0 0.000 0.157 0.157 4 2 no 0.442 0 0
1 35 PHE QB 5 no 100.0 100.0 2.238 2.239 0.000 17 1 no 0.012 0 0
1 36 HIS QB 38 no 100.0 0.0 0.000 0.072 0.072 4 0 no 0.425 0 0
1 37 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 38 ARG QD 34 no 0.0 0.0 0.000 0.203 0.203 6 2 no 0.761 0 6
1 38 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 21 no 100.0 93.6 4.389 4.687 0.299 9 2 no 0.943 0 7
1 39 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 40 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 42 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
stop_
save_