Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390674 | 1opz RC | 5769 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1opz
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 1
_Stereo_assign_list.Total_e_low_states 0.118
_Stereo_assign_list.Total_e_high_states 19.739
_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 GLU QB 68 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 4 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 GLN QB 41 no 100.0 100.0 0.011 0.011 0.000 9 4 no 0.000 0 0
1 5 GLN QE 8 no 100.0 96.5 0.064 0.066 0.002 19 6 no 0.048 0 0
1 5 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QB 31 no 100.0 97.4 0.123 0.127 0.003 11 1 no 0.053 0 0
1 6 LYS QG 56 no 100.0 96.9 0.016 0.017 0.001 6 1 no 0.023 0 0
1 7 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 MET QB 46 no 100.0 100.0 0.173 0.173 0.000 8 2 no 0.000 0 0
1 10 MET QG 27 no 100.0 97.8 0.599 0.612 0.014 12 4 no 0.117 0 0
1 11 GLN QE 22 no 100.0 0.0 0.000 0.014 0.014 13 6 no 0.117 0 0
1 12 VAL QG 6 no 100.0 100.0 3.126 3.126 0.000 21 6 no 0.000 0 0
1 13 SER QB 26 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.029 0 0
1 15 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 15 MET QG 18 no 100.0 98.8 0.719 0.728 0.009 14 4 no 0.088 0 0
1 17 CYS QB 69 no 100.0 99.9 2.274 2.276 0.001 3 3 no 0.034 0 0
1 20 CYS QB 5 no 100.0 100.0 2.460 2.460 0.000 22 1 no 0.000 0 0
1 23 ARG QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QB 21 no 100.0 97.8 0.204 0.208 0.005 13 3 no 0.044 0 0
1 26 LYS QB 34 no 100.0 100.0 0.010 0.010 0.000 11 2 no 0.101 0 0
1 26 LYS QD 37 no 100.0 99.8 0.457 0.458 0.001 10 2 no 0.028 0 0
1 26 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 GLY QA 30 no 100.0 100.0 2.567 2.568 0.001 12 7 no 0.025 0 0
1 28 LEU QB 13 no 100.0 99.9 1.321 1.322 0.002 16 3 no 0.034 0 0
1 28 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 17 3 no 0.000 0 0
1 29 LYS QB 9 no 100.0 99.4 1.676 1.687 0.011 18 4 no 0.101 0 0
1 29 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 30 ARG QB 40 no 100.0 100.0 1.701 1.702 0.001 9 4 no 0.025 0 0
1 31 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 PRO QB 71 no 100.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 32 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 GLY QA 14 no 100.0 100.0 0.442 0.442 0.000 15 6 no 0.000 0 0
1 34 VAL QG 3 no 100.0 100.0 0.117 0.117 0.000 23 3 no 0.000 0 0
1 36 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 38 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 39 VAL QG 19 no 100.0 100.0 0.004 0.004 0.000 13 2 no 0.000 0 0
1 40 ASN QB 10 no 100.0 99.9 0.739 0.740 0.001 17 0 no 0.033 0 0
1 40 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 LEU QB 52 no 100.0 99.6 0.183 0.183 0.001 6 0 no 0.027 0 0
1 41 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 28 5 no 0.000 0 0
1 46 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 47 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 48 VAL QG 4 no 100.0 100.0 0.178 0.178 0.000 23 4 no 0.000 0 0
1 50 TYR QB 16 no 100.0 100.0 0.012 0.012 0.000 14 2 no 0.111 0 0
1 51 ASP QB 7 no 100.0 98.9 0.208 0.210 0.002 21 9 no 0.048 0 0
1 52 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 52 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 GLU QB 20 no 100.0 88.2 0.071 0.080 0.009 13 3 no 0.097 0 0
1 56 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 60 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 61 GLN QE 33 no 100.0 0.0 0.000 0.003 0.003 11 2 no 0.054 0 0
1 61 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 62 GLU QB 44 no 100.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0
1 63 LYS QB 28 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.087 0 0
1 63 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 66 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 66 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 12 no 100.0 97.4 0.106 0.109 0.003 16 1 no 0.053 0 0
1 67 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 69 TYR QB 32 no 100.0 100.0 0.009 0.009 0.000 11 2 no 0.000 0 0
1 70 HIS QB 24 no 100.0 0.0 0.000 0.026 0.026 12 4 no 0.162 0 0
1 71 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 25 11 no 0.000 0 0
1 72 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 73 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_