Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
475871 | 2kra RC | 16633 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.126
_Stereo_assign_list.Total_e_high_states 12.703
_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 5 GLY QA 64 no 100.0 100.0 0.350 0.350 0.000 2 0 no 0.012 0 0
1 8 ASP QB 39 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.148 0 0
1 9 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 11 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLN QB 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 12 GLN QG 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 13 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 SER QB 35 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.105 0 0
1 24 TRP QB 34 no 100.0 99.7 0.252 0.253 0.001 4 0 no 0.123 0 0
1 26 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ARG QG 61 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.188 0 0
1 27 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASN QD 59 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.224 0 0
1 28 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 ARG QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 30 PHE QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 31 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QB 11 no 100.0 97.0 0.361 0.372 0.011 7 0 no 0.118 0 0
1 33 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 34 LEU QB 5 no 100.0 99.6 0.558 0.560 0.002 10 0 no 0.104 0 0
1 34 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QB 30 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.173 0 0
1 37 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 39 GLU QG 28 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.103 0 0
1 40 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.033 0 0
1 42 HIS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 20 no 95.0 100.0 0.985 0.985 0.000 5 2 no 0.013 0 0
1 45 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 48 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 49 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 51 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 51 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.120 0 0
1 55 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 58 LEU QD 6 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.033 0 0
1 59 CYS QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 60 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 CYS QB 2 no 100.0 99.6 0.405 0.406 0.002 11 0 no 0.095 0 0
1 62 LYS QG 13 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.121 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 SER QB 25 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.086 0 0
1 69 LYS QB 4 no 100.0 100.0 0.977 0.977 0.000 10 0 no 0.057 0 0
1 69 LYS QG 3 no 100.0 99.9 4.284 4.288 0.005 11 1 no 0.139 0 0
1 70 SER QB 24 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.130 0 0
1 71 GLY QA 23 no 100.0 99.8 1.741 1.744 0.003 4 0 no 0.129 0 0
1 72 GLU QB 46 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.324 0 0
1 73 LYS QB 22 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.198 0 0
1 73 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 73 LYS QG 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 74 PHE QB 1 no 100.0 99.1 2.666 2.690 0.024 15 3 no 0.212 0 0
1 75 LYS QB 12 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.197 0 0
1 75 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 CYS QB 21 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 77 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_