Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
463059 | 2exd RC | 10118 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2exd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.3
_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 17.769
_Stereo_assign_list.Total_e_high_states 408.316
_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 ARG QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 7 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 11 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 12 TYR QD 18 no 100.0 100.0 37.579 37.582 0.003 12 0 no 0.155 0 0
1 12 TYR QE 49 no 100.0 100.0 18.771 18.771 0.000 6 0 no 0.021 0 0
1 14 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 14 PHE QD 31 no 100.0 100.0 22.182 22.182 0.000 9 0 no 0.048 0 0
1 14 PHE QE 67 no 100.0 100.0 14.551 14.551 0.000 4 0 no 0.005 0 0
1 16 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.014 0 0
1 17 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 GLY QA 23 no 100.0 100.0 1.176 1.176 0.000 11 4 no 0.058 0 0
1 19 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 21 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.104 0 0
1 24 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.011 0 0
1 25 LYS QB 19 no 100.0 100.0 1.159 1.159 0.000 12 2 no 0.004 0 0
1 25 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 26 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 28 GLU QB 26 no 100.0 100.0 0.269 0.269 0.000 10 0 no 0.010 0 0
1 29 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 31 TYR QB 7 no 100.0 79.1 2.474 3.128 0.654 21 7 no 0.036 0 0
1 31 TYR QD 14 yes 100.0 100.0 45.173 45.173 0.000 15 6 no 0.024 0 0
1 31 TYR QE 20 yes 100.0 100.0 60.145 60.145 0.000 12 3 no 0.018 0 0
1 32 LEU QB 12 no 100.0 100.0 1.191 1.191 0.000 16 4 no 0.013 0 0
1 32 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 VAL QG 3 no 100.0 100.0 22.815 22.815 0.000 30 7 no 0.036 0 0
1 34 GLU QB 25 no 100.0 100.0 1.931 1.931 0.000 10 0 no 0.032 0 0
1 35 VAL QG 2 no 100.0 100.0 23.396 23.396 0.000 32 2 no 0.031 0 0
1 36 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASP QB 17 no 100.0 100.0 0.780 0.780 0.000 13 0 no 0.010 0 0
1 39 LYS QB 33 no 100.0 100.0 1.146 1.146 0.000 8 0 no 0.000 0 0
1 39 LYS QE 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 39 LYS QG 37 no 100.0 100.0 0.996 0.996 0.000 7 0 no 0.035 0 0
1 40 TRP QB 10 no 100.0 100.0 0.538 0.538 0.000 17 2 no 0.011 0 0
1 41 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 43 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TYR QD 24 no 100.0 100.0 43.048 43.049 0.001 10 0 no 0.051 0 0
1 43 TYR QE 63 no 100.0 100.0 20.136 20.136 0.000 4 0 no 0.022 0 0
1 44 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 45 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 46 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QG 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 47 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 48 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 LEU QD 4 no 100.0 50.9 17.717 34.820 17.103 30 13 no 0.006 0 0
1 49 SER QB 22 no 100.0 100.0 1.391 1.392 0.001 11 2 no 0.049 0 0
1 50 LEU QB 50 no 100.0 100.0 1.931 1.931 0.000 6 2 no 0.000 0 0
1 50 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 52 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 53 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.060 0 0
1 53 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.085 0 0
1 54 VAL QG 1 no 100.0 100.0 35.439 35.439 0.000 37 5 no 0.022 0 0
1 55 MET QB 30 no 100.0 100.0 1.661 1.661 0.000 9 0 no 0.017 0 0
1 55 MET QG 8 no 100.0 100.0 1.150 1.150 0.000 20 4 no 0.058 0 0
1 57 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.021 0 0
1 58 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.021 0 0
1 59 VAL QG 9 no 100.0 0.0 0.000 0.002 0.002 18 0 no 0.145 0 0
1 60 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 61 GLY QA 55 no 100.0 100.0 0.400 0.400 0.000 5 0 no 0.006 0 0
1 62 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 62 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 63 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 65 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 66 VAL QG 5 no 100.0 100.0 9.761 9.761 0.000 23 3 no 0.019 0 0
1 67 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 68 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.019 0 0
1 69 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 PRO QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 PRO QD 15 no 100.0 100.0 1.642 1.642 0.000 14 2 no 0.019 0 0
1 71 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.070 0 0
1 73 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
stop_
save_