Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432096 | 2jro RC | 15337 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jro
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_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 0.094
_Stereo_assign_list.Total_e_high_states 41.644
_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 1 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 2 ARG QB 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.114 0 0
1 2 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 2 ARG QG 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.158 0 0
1 3 VAL QG 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.101 0 0
1 4 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 5 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 6 VAL QG 64 no 25.0 99.6 0.153 0.154 0.001 4 0 no 0.104 0 0
1 7 TYR QB 22 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.027 0 0
1 9 PRO QB 35 no 25.0 81.2 0.035 0.043 0.008 7 5 no 0.233 0 0
1 9 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.042 0 0
1 9 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 10 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 11 LEU QD 47 no 40.0 99.8 0.127 0.127 0.000 5 0 no 0.049 0 0
1 12 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 VAL QG 2 no 100.0 99.9 4.639 4.642 0.002 28 13 no 0.103 0 0
1 14 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 HIS QB 26 no 100.0 99.3 0.004 0.004 0.000 8 0 no 0.090 0 0
1 17 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.031 0 0
1 20 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 20 LEU QD 8 no 95.0 99.7 2.174 2.180 0.006 15 2 no 0.229 0 0
1 22 GLY QA 12 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.104 0 0
1 24 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 26 VAL QG 3 no 100.0 100.0 2.949 2.949 0.000 27 6 no 0.021 0 0
1 27 LYS QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.090 0 0
1 28 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QB 33 no 100.0 98.8 0.000 0.000 0.000 8 2 no 0.082 0 0
1 29 LEU QD 5 no 100.0 100.0 5.436 5.436 0.000 22 5 no 0.046 0 0
1 30 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 31 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 31 ARG QG 56 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.167 0 0
1 32 LEU QB 11 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.096 0 0
1 32 LEU QD 7 no 100.0 100.0 2.468 2.468 0.001 18 7 no 0.086 0 0
1 33 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 34 PHE QB 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.070 0 0
1 35 GLU QB 67 no 100.0 10.6 0.000 0.000 0.000 3 3 no 0.069 0 0
1 35 GLU QG 40 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.145 0 0
1 36 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLY QA 32 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.196 0 0
1 38 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 38 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 10 no 100.0 99.9 2.339 2.340 0.001 13 3 no 0.085 0 0
1 41 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 66 no 95.0 100.0 0.966 0.967 0.000 4 2 no 0.072 0 0
1 42 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 42 PRO QD 31 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.162 0 0
1 44 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 46 LEU QB 16 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.139 0 0
1 46 LEU QD 43 no 15.0 85.2 0.003 0.004 0.001 6 2 no 0.072 0 0
1 47 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 25 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.072 0 0
1 48 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 VAL QG 4 no 100.0 99.7 3.663 3.673 0.009 23 9 no 0.307 0 0
1 51 GLN QB 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.085 0 0
1 53 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 54 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 54 LEU QD 9 no 95.0 99.8 0.632 0.634 0.001 14 0 no 0.102 0 0
1 55 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 50 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 56 LEU QD 1 no 100.0 100.0 11.095 11.098 0.003 34 9 no 0.089 0 0
1 57 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 ASN QD 14 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.106 0 0
1 58 GLU QB 38 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.148 0 0
1 58 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.034 0 0
1 59 LEU QD 6 no 100.0 99.9 4.866 4.870 0.003 21 8 no 0.089 0 0
1 60 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.056 0 0
1 63 GLN QG 15 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.110 0 0
1 64 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.073 0 0
1 64 ASN QD 42 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.153 0 0
1 65 HIS QB 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 66 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LYS QB 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.111 0 0
1 68 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
stop_
save_