Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415951 | 2di8 RC | 10334 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2di8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_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 0.001
_Stereo_assign_list.Total_e_high_states 321.117
_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 8 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 12 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 23 no 100.0 100.0 1.545 1.545 0.000 16 0 no 0.001 0 0
1 13 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QB 20 no 100.0 100.0 0.834 0.834 0.000 18 4 no 0.002 0 0
1 16 VAL QG 14 no 100.0 100.0 7.295 7.295 0.000 20 5 no 0.005 0 0
1 17 TYR QB 68 no 100.0 100.0 1.944 1.944 0.000 5 1 no 0.001 0 0
1 19 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 37 no 100.0 100.0 2.689 2.689 0.000 13 4 no 0.002 0 0
1 21 LEU QB 38 no 100.0 100.0 3.589 3.589 0.000 13 6 no 0.000 0 0
1 21 LEU QD 2 no 100.0 100.0 27.604 27.604 0.000 35 16 no 0.005 0 0
1 23 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 45 no 100.0 100.0 1.464 1.465 0.000 10 0 no 0.029 0 0
1 25 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QG 51 no 100.0 100.0 1.061 1.061 0.000 9 0 no 0.000 0 0
1 27 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 29 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 SER QB 31 no 100.0 100.0 1.770 1.770 0.000 14 4 no 0.002 0 0
1 31 ASP QB 29 no 100.0 100.0 1.022 1.022 0.000 15 6 no 0.000 0 0
1 32 PHE QB 36 no 100.0 100.0 3.553 3.553 0.000 13 4 no 0.014 0 0
1 33 ILE QG 55 no 100.0 100.0 0.291 0.291 0.000 7 0 no 0.000 0 0
1 34 VAL QG 10 no 100.0 100.0 26.914 26.914 0.000 22 5 no 0.014 0 0
1 35 ASP QB 21 no 100.0 100.0 2.120 2.120 0.000 18 5 no 0.005 0 0
1 37 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 38 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLY QA 54 no 100.0 100.0 0.540 0.540 0.000 8 0 no 0.000 0 0
1 43 GLY QA 67 no 100.0 100.0 0.769 0.769 0.000 5 0 no 0.000 0 0
1 44 ILE QG 52 no 100.0 100.0 0.323 0.323 0.000 9 1 no 0.001 0 0
1 46 LEU QB 33 no 100.0 100.0 0.498 0.498 0.000 14 8 no 0.000 0 0
1 46 LEU QD 11 no 100.0 100.0 16.153 16.153 0.000 22 7 no 0.000 0 0
1 48 VAL QG 3 no 100.0 100.0 20.539 20.539 0.000 34 9 no 0.003 0 0
1 49 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLY QA 22 no 100.0 100.0 0.951 0.951 0.000 18 7 no 0.000 0 0
1 51 PRO QB 69 no 100.0 100.0 0.049 0.049 0.000 5 2 no 0.005 0 0
1 51 PRO QD 26 no 100.0 100.0 0.272 0.272 0.000 16 4 no 0.001 0 0
1 51 PRO QG 15 no 100.0 100.0 3.316 3.316 0.000 20 12 no 0.002 0 0
1 52 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.030 0 0
1 53 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 6 no 100.0 100.0 4.181 4.181 0.000 29 5 no 0.001 0 0
1 55 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 56 ILE QG 44 no 100.0 100.0 1.479 1.479 0.000 11 5 no 0.017 0 0
1 57 GLN QB 43 no 100.0 100.0 0.985 0.985 0.000 11 5 no 0.008 0 0
1 57 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 59 no 100.0 100.0 0.683 0.683 0.000 6 0 no 0.001 0 0
1 61 LEU QB 28 no 100.0 100.0 0.870 0.870 0.000 15 4 no 0.000 0 0
1 61 LEU QD 7 no 100.0 100.0 9.951 9.951 0.000 28 6 no 0.000 0 0
1 63 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 67 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 68 VAL QG 1 no 100.0 100.0 38.066 38.066 0.000 38 9 no 0.005 0 0
1 69 SER QB 13 no 100.0 100.0 3.727 3.727 0.000 21 9 no 0.037 0 0
1 70 TYR QB 12 no 100.0 100.0 3.258 3.258 0.000 21 9 no 0.006 0 0
1 71 PHE QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 PRO QG 16 no 100.0 100.0 0.768 0.768 0.000 19 1 no 0.000 0 0
1 74 VAL QG 9 no 100.0 100.0 14.488 14.488 0.000 24 10 no 0.005 0 0
1 75 PRO QB 40 no 100.0 100.0 3.405 3.405 0.000 12 4 no 0.000 0 0
1 75 PRO QD 47 no 100.0 100.0 0.498 0.498 0.000 10 4 no 0.000 0 0
1 75 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 76 GLY QA 48 no 100.0 100.0 1.749 1.749 0.000 10 7 no 0.002 0 0
1 77 VAL QG 30 no 100.0 100.0 9.553 9.553 0.000 14 4 no 0.003 0 0
1 78 TYR QB 32 no 100.0 100.0 1.064 1.064 0.000 14 6 no 0.002 0 0
1 79 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 VAL QG 5 no 100.0 100.0 24.843 24.843 0.000 32 9 no 0.006 0 0
1 81 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 83 LYS QB 25 no 100.0 100.0 3.128 3.128 0.000 16 2 no 0.007 0 0
1 83 LYS QD 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LYS QE 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 83 LYS QG 24 no 100.0 100.0 1.529 1.529 0.000 16 2 no 0.008 0 0
1 84 PHE QB 17 no 100.0 100.0 3.054 3.054 0.000 19 2 no 0.000 0 0
1 86 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QB 50 no 100.0 100.0 0.899 0.899 0.000 9 0 no 0.000 0 0
1 87 GLU QG 57 no 100.0 100.0 0.913 0.913 0.000 6 0 no 0.002 0 0
1 88 HIS QB 35 no 100.0 100.0 1.790 1.790 0.001 13 4 no 0.054 0 0
1 89 VAL QG 8 no 100.0 100.0 17.482 17.482 0.000 25 7 no 0.002 0 0
1 90 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 39 no 100.0 100.0 1.056 1.056 0.000 12 3 no 0.000 0 0
1 90 PRO QG 61 no 100.0 100.0 1.111 1.111 0.000 6 1 no 0.000 0 0
1 91 GLY QA 66 no 100.0 100.0 1.241 1.241 0.000 5 0 no 0.000 0 0
1 92 SER QB 27 no 100.0 100.0 1.317 1.317 0.000 16 6 no 0.006 0 0
1 93 PRO QB 34 no 100.0 100.0 2.956 2.956 0.000 13 0 no 0.012 0 0
1 93 PRO QD 104 no 100.0 100.0 2.290 2.290 0.000 1 0 no 0.008 0 0
1 94 PHE QB 18 no 100.0 100.0 4.137 4.137 0.000 19 8 no 0.000 0 0
1 96 VAL QG 4 no 100.0 100.0 28.213 28.213 0.000 32 6 no 0.000 0 0
1 97 LYS QB 49 no 100.0 100.0 2.552 2.552 0.000 9 0 no 0.000 0 0
1 97 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 ILE QG 19 no 100.0 100.0 0.774 0.774 0.000 18 2 no 0.001 0 0
1 99 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 104 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_