Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438748 | 2k5f RC | 15834 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.026
_Stereo_assign_list.Total_e_high_states 18.050
_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 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 2 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LEU QB 6 no 75.0 82.2 0.004 0.005 0.001 20 4 no 0.037 0 0
1 3 LEU QD 22 no 100.0 100.0 0.384 0.384 0.000 11 1 no 0.000 0 0
1 4 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 7 no 70.0 100.0 0.048 0.048 0.000 19 5 no 0.000 0 0
1 7 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 10 ASP QB 9 no 95.0 98.3 0.138 0.140 0.002 17 5 no 0.112 0 0
1 11 ARG QG 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.104 0 0
1 14 VAL QG 2 no 100.0 100.0 1.397 1.397 0.000 26 0 no 0.000 0 0
1 20 GLU QB 30 no 65.0 72.2 0.015 0.021 0.006 10 4 no 0.150 0 0
1 21 PRO QB 54 no 95.0 100.0 0.020 0.020 0.000 4 0 no 0.000 0 0
1 21 PRO QD 41 no 100.0 98.8 0.299 0.303 0.004 7 2 no 0.150 0 0
1 23 VAL QG 4 no 90.0 100.0 0.274 0.274 0.000 26 9 no 0.000 0 0
1 24 ARG QB 14 no 100.0 99.7 0.493 0.495 0.001 13 0 no 0.071 0 0
1 26 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QB 37 no 100.0 100.0 0.174 0.174 0.000 8 1 no 0.007 0 0
1 27 LEU QD 18 no 100.0 100.0 0.113 0.113 0.000 12 1 no 0.000 0 0
1 28 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ASP QB 29 no 45.0 98.6 0.145 0.147 0.002 10 2 no 0.085 0 0
1 30 LEU QB 28 no 40.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
1 30 LEU QD 27 no 100.0 100.0 0.319 0.319 0.000 10 2 no 0.000 0 0
1 31 GLY QA 39 no 100.0 99.6 0.118 0.118 0.000 8 4 no 0.048 0 0
1 32 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 36 no 100.0 100.0 1.320 1.320 0.000 8 1 no 0.000 0 0
1 33 VAL QG 3 no 100.0 100.0 2.761 2.761 0.000 26 6 no 0.000 0 0
1 34 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 35 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 38 LEU QB 16 no 85.0 98.3 0.025 0.025 0.000 13 4 no 0.076 0 0
1 39 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 5 no 100.0 100.0 1.863 1.863 0.000 20 2 no 0.000 0 0
1 41 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 41 LEU QD 21 no 100.0 100.0 0.066 0.066 0.000 12 5 no 0.000 0 0
1 42 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PHE QB 15 no 90.0 92.4 0.010 0.010 0.001 13 4 no 0.064 0 0
1 45 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 46 LEU QB 33 no 100.0 100.0 0.002 0.002 0.000 9 3 no 0.000 0 0
1 46 LEU QD 34 no 100.0 100.0 0.082 0.082 0.000 9 4 no 0.000 0 0
1 47 GLY QA 59 no 65.0 100.0 0.144 0.144 0.000 3 3 no 0.000 0 0
1 48 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 50 ILE QG 17 no 100.0 99.9 0.321 0.321 0.000 12 1 no 0.032 0 0
1 51 GLU QB 11 no 100.0 99.9 0.232 0.232 0.000 15 4 no 0.031 0 0
1 52 VAL QG 35 no 45.0 100.0 0.011 0.011 0.000 8 1 no 0.000 0 0
1 53 ASN QB 8 no 100.0 100.0 0.066 0.066 0.000 17 5 no 0.000 0 0
1 53 ASN QD 25 no 95.0 100.0 0.609 0.609 0.000 11 8 no 0.000 0 0
1 54 CYS QB 13 no 100.0 100.0 0.326 0.326 0.000 14 8 no 0.000 0 0
1 55 ASN QB 19 no 40.0 100.0 0.063 0.063 0.000 12 2 no 0.016 0 0
1 55 ASN QD 12 no 100.0 96.1 0.065 0.067 0.003 15 5 no 0.120 0 0
1 56 GLY QA 58 no 90.0 100.0 1.108 1.108 0.000 3 3 no 0.000 0 0
1 58 LEU QD 32 no 5.0 100.0 0.001 0.001 0.000 9 3 no 0.000 0 0
1 59 LEU QB 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.098 0 0
1 59 LEU QD 10 no 100.0 100.0 2.247 2.247 0.000 15 3 no 0.000 0 0
1 62 ARG QB 40 no 80.0 100.0 0.051 0.051 0.000 7 0 no 0.000 0 0
1 62 ARG QD 67 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.124 0 0
1 62 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 63 ARG QB 23 no 100.0 100.0 0.035 0.035 0.000 11 2 no 0.000 0 0
1 64 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 24 no 100.0 100.0 0.375 0.375 0.000 11 3 no 0.000 0 0
1 65 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.063 0 0
1 68 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ILE QG 26 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.055 0 0
1 71 VAL QG 1 no 100.0 100.0 1.640 1.640 0.000 39 7 no 0.000 0 0
1 73 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 LEU QD 31 no 100.0 100.0 0.654 0.654 0.000 9 0 no 0.000 0 0
1 78 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_