Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637309 | 6o3q RC | 30579 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6o3q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_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 0.043
_Stereo_assign_list.Total_e_high_states 19.028
_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 GLY QA 52 no 55.0 99.6 0.176 0.177 0.001 1 0 no 0.087 0 0
1 3 PRO QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 5 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 7 TYR QB 8 no 100.0 99.9 1.590 1.591 0.001 10 0 no 0.103 0 0
1 8 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 LEU QB 3 no 100.0 100.0 1.684 1.685 0.000 23 7 no 0.053 0 0
1 10 LEU QD 1 no 100.0 0.0 0.000 0.001 0.001 30 16 no 0.081 0 0
1 11 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 12 GLU QG 16 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 13 CYS QB 15 no 100.0 100.0 1.823 1.823 0.000 6 0 no 0.000 0 0
1 14 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QE 7 no 100.0 100.0 0.761 0.762 0.000 11 5 no 0.063 0 0
1 14 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QG 27 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0
1 16 ARG QG 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 17 CYS QB 6 no 100.0 99.8 1.219 1.221 0.002 15 4 no 0.066 0 0
1 18 GLN QG 18 no 95.0 0.0 0.000 0.006 0.006 6 4 no 0.128 0 0
1 19 SER QB 33 no 70.0 100.0 0.200 0.200 0.000 3 0 no 0.000 0 0
1 20 GLU QB 13 no 100.0 100.0 0.993 0.993 0.000 7 0 no 0.000 0 0
1 20 GLU QG 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.111 0 0
1 21 GLN QB 10 no 100.0 100.0 2.228 2.228 0.000 8 1 no 0.030 0 0
1 21 GLN QE 31 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.065 0 0
1 21 GLN QG 30 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.065 0 0
1 22 GLN QB 43 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
1 22 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 23 GLY QA 42 no 100.0 100.0 0.128 0.128 0.000 2 0 no 0.007 0 0
1 25 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QG 41 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.104 0 0
1 26 LEU QB 5 no 100.0 99.7 1.289 1.293 0.004 16 4 no 0.102 0 0
1 26 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 26 12 no 0.098 0 0
1 28 GLU QG 40 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 29 CYS QB 9 no 100.0 100.0 1.447 1.447 0.000 9 1 no 0.027 0 0
1 30 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 30 GLN QE 4 no 100.0 99.9 2.260 2.261 0.001 18 8 no 0.098 0 0
1 30 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 34 GLN QB 12 no 100.0 100.0 1.656 1.656 0.000 7 0 no 0.036 0 0
1 34 GLN QE 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 35 GLN QB 14 no 100.0 100.0 0.818 0.818 0.000 6 0 no 0.000 0 0
1 36 GLU QB 32 no 100.0 99.5 0.714 0.717 0.004 3 0 no 0.154 0 0
1 37 TYR QB 11 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.076 0 0
1 38 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 38 GLN QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QE 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 44 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 45 GLN QB 35 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 45 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.063 0 0
stop_
save_