Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447229 | 2kp6 RC | 16545 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kp6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 0.174
_Stereo_assign_list.Total_e_high_states 43.593
_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 9 HIS QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 14 no 100.0 98.2 0.607 0.619 0.011 18 7 no 0.273 0 0
1 10 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 11 LEU QD 39 no 0.0 0.0 0.000 0.032 0.032 10 4 no 0.388 0 0
1 12 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.107 0 0
1 12 PRO QG 70 no 70.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
1 14 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 14 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 PHE QB 16 no 100.0 100.0 0.926 0.926 0.000 17 1 no 0.000 0 0
1 16 ARG QB 45 no 100.0 100.0 0.100 0.100 0.000 8 0 no 0.000 0 0
1 16 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
1 17 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 20 LEU QD 57 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.150 0 0
1 21 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ASP QB 10 no 100.0 100.0 1.052 1.052 0.000 19 7 no 0.029 0 0
1 24 PRO QB 73 no 100.0 100.0 0.285 0.285 0.000 3 0 no 0.000 0 0
1 24 PRO QD 36 no 100.0 99.8 0.440 0.440 0.001 10 0 no 0.123 0 0
1 24 PRO QG 44 no 100.0 99.4 2.488 2.503 0.016 8 0 no 0.237 0 0
1 27 ILE QG 26 no 100.0 100.0 0.595 0.595 0.000 14 0 no 0.000 0 0
1 28 ARG QB 59 no 100.0 100.0 0.710 0.710 0.000 6 1 no 0.043 0 0
1 28 ARG QD 35 no 100.0 99.9 1.367 1.368 0.001 11 1 no 0.082 0 0
1 28 ARG QG 34 no 100.0 99.9 2.551 2.553 0.001 11 0 no 0.109 0 0
1 30 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 31 ILE QG 6 no 100.0 99.1 1.482 1.496 0.014 21 0 no 0.287 0 0
1 33 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 71 no 100.0 100.0 1.489 1.490 0.001 4 1 no 0.106 0 0
1 35 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 2 no 100.0 100.0 0.711 0.711 0.000 27 13 no 0.024 0 0
1 36 LEU QD 1 no 100.0 100.0 8.615 8.617 0.001 42 14 no 0.122 0 0
1 37 PRO QB 37 no 100.0 99.6 0.707 0.710 0.003 10 2 no 0.118 0 0
1 37 PRO QD 19 no 100.0 96.5 0.651 0.675 0.024 17 8 no 0.217 0 0
1 38 PRO QB 87 no 100.0 100.0 0.522 0.522 0.000 2 0 no 0.000 0 0
1 38 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 39 ARG QD 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 40 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.069 0 0
1 41 PRO QB 31 no 100.0 97.8 0.401 0.410 0.009 12 6 no 0.145 0 0
1 41 PRO QD 11 no 100.0 100.0 0.401 0.401 0.000 19 11 no 0.000 0 0
1 41 PRO QG 47 no 100.0 100.0 0.308 0.308 0.000 8 3 no 0.000 0 0
1 42 LEU QB 8 no 100.0 100.0 1.137 1.137 0.000 21 10 no 0.034 0 0
1 42 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.030 0 0
1 43 PRO QB 17 no 70.0 100.0 0.088 0.088 0.000 17 3 no 0.000 0 0
1 43 PRO QD 7 no 100.0 100.0 1.564 1.564 0.000 21 8 no 0.000 0 0
1 43 PRO QG 46 no 100.0 100.0 0.226 0.226 0.000 8 2 no 0.034 0 0
1 44 GLU QB 15 no 100.0 99.7 2.732 2.740 0.008 18 9 no 0.143 0 0
1 44 GLU QG 18 no 100.0 99.8 1.581 1.585 0.004 17 8 no 0.145 0 0
1 46 PRO QD 29 no 35.0 94.7 0.025 0.026 0.001 14 4 no 0.162 0 0
1 46 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 PRO QB 91 no 100.0 98.6 0.605 0.613 0.009 1 0 no 0.176 0 0
1 52 GLN QB 25 no 95.0 94.6 0.177 0.188 0.010 14 0 no 0.150 0 0
1 52 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PHE QB 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.117 0 0
1 56 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 56 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 57 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 20 no 100.0 100.0 1.663 1.663 0.000 16 6 no 0.082 0 0
1 60 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 61 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 65 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 66 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 68 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ASP QB 33 no 90.0 99.9 0.883 0.883 0.001 11 0 no 0.082 0 0
1 72 GLY QA 24 no 100.0 99.9 6.065 6.073 0.009 15 4 no 0.176 0 0
1 73 LEU QB 5 no 90.0 100.0 0.233 0.233 0.000 22 9 no 0.000 0 0
1 73 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.041 0 0
1 75 VAL QG 27 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.064 0 0
1 76 LEU QB 9 no 100.0 97.2 0.013 0.013 0.000 20 4 no 0.083 0 0
1 76 LEU QD 30 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.159 0 0
1 77 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.024 0 0
1 77 LEU QD 12 no 100.0 0.0 0.000 0.003 0.003 18 6 no 0.180 0 0
1 78 GLN QB 50 no 100.0 98.2 0.014 0.014 0.000 7 0 no 0.061 0 0
1 78 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 79 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLY QA 75 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.176 0 0
1 81 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_