Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443312 | 2kee RC | 16145 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kee
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.154
_Stereo_assign_list.Total_e_high_states 0.154
_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 4 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 CYS QB 41 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.095 0 0
1 12 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 66 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.129 0 0
1 16 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 17 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 17 GLU QG 36 no 100.0 0.0 0.000 0.011 0.011 6 0 no 0.210 0 0
1 19 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 24 ASN QB 14 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 24 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LYS QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 26 LYS QE 50 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.276 0 0
1 27 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 28 LEU QB 16 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.103 0 0
1 28 LEU QD 2 no 100.0 0.0 0.000 0.008 0.008 16 4 no 0.166 0 0
1 29 LYS QB 23 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.126 0 0
1 30 ILE QG 22 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.056 0 0
1 32 ASN QB 40 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.090 0 0
1 34 PRO QB 53 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.068 0 0
1 34 PRO QD 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 35 ASN QD 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.080 0 0
1 36 CYS QB 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.032 0 0
1 38 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 10 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.177 0 0
1 39 GLN QB 25 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.133 0 0
1 39 GLN QE 1 no 0.0 0.0 0.000 0.014 0.014 30 12 no 0.166 0 0
1 39 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 40 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.068 0 0
1 43 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.039 0 0
1 43 ARG QG 21 no 0.0 0.0 0.000 0.010 0.010 8 0 no 0.205 0 0
1 44 LEU QB 18 no 100.0 0.0 0.000 0.003 0.003 10 8 no 0.134 0 0
1 44 LEU QD 3 no 100.0 0.0 0.000 0.008 0.008 16 8 no 0.123 0 0
1 45 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 45 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ASN QD 39 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.134 0 0
1 48 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 49 ARG QB 32 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.134 0 0
1 49 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QB 15 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.180 0 0
1 50 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.069 0 0
1 50 GLN QG 4 no 95.0 0.0 0.000 0.014 0.014 14 0 no 0.224 0 0
1 51 VAL QG 47 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.205 0 0
1 52 CYS QB 7 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.101 0 0
1 53 ILE QG 6 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.081 0 0
1 54 ASP QB 12 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.102 0 0
1 55 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QG 59 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.093 0 0
1 57 LEU QB 31 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.168 0 0
1 57 LEU QD 5 no 100.0 0.0 0.000 0.003 0.003 14 4 no 0.102 0 0
1 58 LYS QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 TRP QB 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 60 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.017 0 0
1 61 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 61 GLN QG 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0
1 62 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 62 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 64 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 20 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.069 0 0
1 65 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 66 LYS QG 19 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
1 68 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 70 LYS QB 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.177 0 0
stop_
save_