Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
409395 | 1zg2 RC | 6717 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zg2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 10
_Stereo_assign_list.Total_e_low_states 0.168
_Stereo_assign_list.Total_e_high_states 32.782
_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 6 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 7 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 9 TYR QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 1 no 100.0 99.6 9.426 9.464 0.038 36 6 no 0.265 0 0
1 11 TYR QB 10 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.085 0 0
1 12 ILE QG 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 13 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.063 0 0
1 13 LEU QD 6 no 100.0 99.5 1.365 1.371 0.006 22 8 no 0.116 0 0
1 14 GLU QB 13 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 14 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LYS QB 15 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.090 0 0
1 16 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 TRP QB 63 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.120 0 0
1 23 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 ASP QB 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 28 VAL QG 17 no 50.0 99.9 0.564 0.564 0.001 9 0 no 0.055 0 0
1 29 ASP QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 30 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 49 PRO QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 49 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 52 LEU QD 7 no 100.0 100.0 2.036 2.036 0.000 18 8 no 0.046 0 0
1 53 VAL QG 8 no 100.0 99.2 0.883 0.890 0.007 17 4 no 0.169 0 0
1 56 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 PHE QB 12 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.090 0 0
1 59 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 60 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QE 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 62 GLU QB 72 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.099 0 0
1 62 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 63 GLU QB 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.054 0 0
1 63 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 TRP QB 38 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.176 0 0
1 68 GLU QB 22 no 100.0 0.0 0.000 0.027 0.027 8 2 no 0.227 0 0
1 68 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 70 GLU QB 48 no 60.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 71 VAL QG 5 no 100.0 100.0 6.930 6.931 0.000 23 10 no 0.043 0 0
1 72 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 73 HIS QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 LEU QD 2 no 90.0 99.8 3.185 3.192 0.007 31 14 no 0.132 0 0
1 76 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 78 LYS QB 26 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.092 0 0
1 78 LYS QG 21 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.061 0 0
1 79 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LYS QD 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.118 0 0
1 79 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0
1 80 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 81 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 81 GLN QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 82 LEU QD 3 no 100.0 99.8 5.075 5.085 0.010 28 10 no 0.149 0 0
1 83 VAL QG 4 no 100.0 99.4 3.002 3.020 0.018 23 4 no 0.211 0 0
1 85 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 85 LEU QD 24 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.032 0 0
1 89 PRO QD 45 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.104 0 0
1 90 TYR QB 18 no 30.0 91.1 0.042 0.046 0.004 8 0 no 0.168 0 0
1 92 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 92 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 96 LEU QD 14 no 40.0 87.7 0.102 0.116 0.014 10 3 no 0.205 0 0
stop_
save_