Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
522727 | 2l4n RC | 17245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 20
_Stereo_assign_list.Total_e_low_states 0.176
_Stereo_assign_list.Total_e_high_states 71.990
_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 7 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 CYS QB 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 9 CYS QB 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 10 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QB 22 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 18 PRO QB 40 no 100.0 99.9 2.688 2.690 0.002 4 0 no 0.080 0 0
1 18 PRO QG 43 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.092 0 0
1 21 VAL QG 14 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.215 0 0
1 22 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.056 0 0
1 23 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.062 0 0
1 24 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QB 23 no 100.0 99.7 0.738 0.740 0.002 6 2 no 0.111 0 0
1 26 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 25 no 0.0 0.0 0.000 0.009 0.009 6 4 no 0.202 0 0
1 27 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 27 LYS QG 9 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.097 0 0
1 28 GLN QG 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.146 0 0
1 30 PRO QB 47 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 30 PRO QG 46 no 100.0 99.8 2.811 2.817 0.006 2 0 no 0.117 0 0
1 31 SER QB 38 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 32 LEU QD 37 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.212 0 0
1 34 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 40 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 16 8 no 0.177 0 0
1 41 PHE QB 4 no 100.0 99.8 7.137 7.153 0.016 12 5 no 0.140 0 0
1 41 PHE QD 8 no 100.0 100.0 25.915 25.917 0.003 9 5 no 0.129 0 0
1 41 PHE QE 11 no 100.0 99.9 20.936 20.954 0.018 8 4 no 0.238 0 0
1 43 PRO QB 35 no 95.0 96.3 0.001 0.001 0.000 4 0 no 0.075 0 0
1 44 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LYS QB 26 no 100.0 97.7 1.046 1.071 0.025 5 0 no 0.232 0 0
1 48 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 51 LEU QB 15 no 100.0 0.0 0.000 0.008 0.008 8 6 no 0.128 0 0
1 51 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 52 CYS QB 32 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.122 0 0
1 55 PRO QB 16 no 100.0 99.1 2.960 2.988 0.028 7 0 no 0.173 0 0
1 57 GLU QB 19 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 57 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 58 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.057 0 0
1 59 TRP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 60 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 GLN QB 29 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.059 0 0
1 62 GLN QG 6 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 63 LEU QD 1 no 100.0 99.9 7.546 7.556 0.010 20 2 no 0.164 0 0
1 64 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLN QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 65 GLN QG 18 no 100.0 99.3 0.036 0.036 0.000 6 0 no 0.028 0 0
1 66 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 67 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 LEU QD 2 no 100.0 0.0 0.000 0.009 0.009 16 4 no 0.183 0 0
stop_
save_