Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552874 | 2m0n RC | 18812 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.950
_Stereo_assign_list.Total_e_high_states 81.549
_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 13 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 19 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 22 PRO QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 23 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 30 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 31 PHE QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 34 LEU QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 37 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 39 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 39 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 41 LEU QB 31 no 100.0 100.0 2.399 2.399 0.000 7 1 no 0.013 0 0
1 41 LEU QD 4 no 100.0 100.0 8.881 8.881 0.000 18 4 no 0.005 0 0
1 43 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 43 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 44 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLN QB 18 no 100.0 100.0 0.447 0.447 0.000 10 3 no 0.003 0 0
1 45 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 45 GLN QG 39 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 46 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 47 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QE 40 no 95.0 100.0 1.524 1.524 0.000 5 0 no 0.022 0 0
1 47 GLN QG 9 no 100.0 100.0 1.084 1.085 0.000 13 0 no 0.025 0 0
1 48 GLU QB 50 no 100.0 100.0 1.371 1.371 0.000 4 0 no 0.023 0 0
1 48 GLU QG 8 no 100.0 100.0 1.075 1.075 0.000 15 5 no 0.020 0 0
1 49 VAL QG 6 no 100.0 100.0 6.919 6.919 0.000 16 4 no 0.011 0 0
1 50 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.015 0 0
1 53 LEU QB 38 no 100.0 100.0 1.713 1.713 0.000 6 0 no 0.014 0 0
1 53 LEU QD 20 no 100.0 100.0 1.941 1.941 0.000 10 5 no 0.007 0 0
1 55 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 57 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 58 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 48 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 62 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 65 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 23 no 100.0 100.0 0.728 0.728 0.000 8 0 no 0.007 0 0
1 70 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 71 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 72 GLU QG 17 no 100.0 100.0 1.522 1.523 0.000 10 1 no 0.024 0 0
1 74 PHE QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 74 PHE QD 32 no 85.0 85.4 5.002 5.853 0.852 7 2 yes 2.050 6 6
1 74 PHE QE 63 no 85.0 86.8 0.618 0.712 0.094 3 0 no 0.933 0 2
1 77 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 78 VAL QG 2 no 100.0 100.0 16.443 16.443 0.000 21 11 no 0.013 0 0
1 80 LYS QB 24 no 100.0 100.0 0.147 0.148 0.000 8 1 no 0.015 0 0
1 80 LYS QG 25 no 100.0 100.0 0.324 0.324 0.000 8 2 no 0.010 0 0
1 81 ASP QB 13 no 100.0 100.0 2.191 2.191 0.000 11 2 no 0.012 0 0
1 82 GLU QB 21 no 85.0 99.9 0.053 0.054 0.000 9 6 no 0.017 0 0
1 83 PRO QB 14 no 100.0 100.0 1.429 1.429 0.000 11 3 no 0.014 0 0
1 83 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 83 PRO QG 10 no 95.0 100.0 1.467 1.467 0.000 12 0 no 0.006 0 0
1 86 GLN QB 22 no 100.0 100.0 0.911 0.911 0.000 8 0 no 0.000 0 0
1 86 GLN QG 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 87 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.017 0 0
1 88 ILE QG 41 no 100.0 100.0 0.349 0.349 0.000 5 1 no 0.013 0 0
1 89 SER QB 43 no 100.0 100.0 1.365 1.365 0.000 4 0 no 0.004 0 0
1 90 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 90 ARG QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 91 VAL QG 1 no 100.0 100.0 9.216 9.216 0.000 26 3 no 0.018 0 0
1 93 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 94 ARG QB 12 no 100.0 100.0 3.093 3.093 0.001 12 4 no 0.031 0 0
1 94 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 94 ARG QG 3 no 100.0 100.0 3.936 3.937 0.000 19 5 no 0.024 0 0
1 95 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 LEU QD 7 no 100.0 100.0 4.450 4.451 0.000 15 3 no 0.033 0 0
1 98 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.027 0 0
1 105 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.027 0 0
1 106 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 110 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
stop_
save_