Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415924 | 2den RC | 6988 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2den
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 31.5
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 89.897
_Stereo_assign_list.Total_e_high_states 190.073
_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 64 SER QB 36 no 60.0 22.7 0.008 0.037 0.028 7 0 no 0.219 0 0
1 65 GLN QB 47 no 90.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 TRP QB 1 yes 100.0 88.6 4.722 5.329 0.607 29 15 yes 0.941 0 7
1 67 GLN QB 35 no 90.0 100.0 0.063 0.063 0.000 8 3 no 0.000 0 0
1 68 PRO QB 27 yes 100.0 72.0 0.149 0.207 0.058 10 6 no 0.606 0 1
1 68 PRO QD 17 no 100.0 99.6 2.620 2.631 0.011 13 8 no 0.129 0 0
1 68 PRO QG 16 yes 90.0 65.9 0.518 0.786 0.268 13 7 yes 1.095 1 3
1 69 GLN QB 2 no 100.0 62.7 4.824 7.697 2.872 25 12 yes 1.867 2 15
1 69 GLN QG 8 yes 90.0 62.0 1.271 2.052 0.780 18 10 no 0.661 0 3
1 70 LEU QB 24 no 100.0 67.0 1.562 2.330 0.768 11 2 yes 1.622 1 8
1 70 LEU QD 7 no 100.0 75.5 5.174 6.856 1.682 18 6 yes 1.550 5 13
1 71 GLN QB 42 no 90.0 79.7 0.021 0.026 0.005 5 0 no 0.199 0 0
1 72 GLN QB 14 yes 80.0 20.3 0.365 1.794 1.429 13 2 yes 1.975 4 11
1 72 GLN QG 31 no 90.0 47.2 3.026 6.412 3.385 9 3 yes 1.883 12 21
1 73 LEU QB 12 no 90.0 80.5 0.214 0.265 0.052 14 2 no 0.442 0 0
1 73 LEU QD 39 yes 100.0 96.7 14.750 15.253 0.503 6 5 no 0.366 0 0
1 74 ARG QB 38 yes 90.0 52.5 0.110 0.210 0.100 7 2 no 0.649 0 2
1 74 ARG QD 25 no 90.0 24.3 2.651 10.932 8.281 11 4 yes 2.701 22 25
1 74 ARG QG 15 yes 100.0 64.7 0.415 0.642 0.227 13 7 no 0.488 0 0
1 75 ASP QB 37 yes 90.0 56.6 0.283 0.500 0.217 7 1 yes 1.219 1 2
1 76 MET QB 45 no 70.0 2.7 0.012 0.444 0.432 5 2 yes 1.937 1 2
1 76 MET QG 13 no 40.0 4.4 0.427 9.688 9.261 13 2 yes 1.449 4 26
1 77 GLY QA 34 no 100.0 81.0 0.068 0.084 0.016 8 2 no 0.548 0 2
1 78 ILE QG 41 no 90.0 88.1 0.544 0.617 0.073 5 0 no 0.570 0 2
1 79 GLN QB 30 no 80.0 70.4 0.024 0.035 0.010 9 3 no 0.223 0 0
1 79 GLN QG 44 no 70.0 36.7 2.112 5.750 3.638 5 2 yes 3.634 7 9
1 80 ASP QB 9 no 60.0 1.5 0.019 1.230 1.211 17 6 yes 1.631 3 12
1 83 LEU QB 11 no 90.0 19.4 0.056 0.289 0.233 16 5 no 0.410 0 0
1 83 LEU QD 21 no 90.0 21.9 6.843 31.227 24.384 12 5 yes 3.334 47 55
1 84 SER QB 6 no 90.0 6.2 1.166 18.958 17.792 18 5 yes 3.819 21 28
1 85 LEU QB 43 yes 100.0 100.0 0.157 0.157 0.000 5 2 no 0.000 0 0
1 85 LEU QD 10 no 100.0 79.5 6.698 8.428 1.730 17 7 no 0.821 0 8
1 86 ARG QB 29 no 100.0 99.3 1.198 1.206 0.008 9 0 no 0.262 0 0
1 86 ARG QD 53 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.141 0 0
1 86 ARG QG 40 no 80.0 99.2 0.029 0.029 0.000 5 0 no 0.049 0 0
1 88 LEU QB 19 no 100.0 95.7 0.621 0.649 0.028 12 3 no 0.087 0 0
1 88 LEU QD 4 yes 100.0 98.0 18.508 18.884 0.376 20 10 no 0.546 0 1
1 89 GLN QB 18 no 100.0 67.9 0.171 0.252 0.081 12 0 no 0.359 0 0
1 89 GLN QG 52 yes 100.0 38.9 0.713 1.832 1.120 2 1 yes 1.048 4 14
1 93 GLY QA 33 yes 100.0 100.0 1.648 1.648 0.001 8 2 no 0.074 0 0
1 94 ASP QB 5 yes 100.0 84.8 0.238 0.281 0.043 18 0 no 0.440 0 0
1 95 ILE QG 3 yes 100.0 58.1 5.870 10.101 4.231 22 5 yes 1.910 9 22
1 96 GLN QB 50 no 80.0 98.6 1.048 1.064 0.015 3 0 no 0.367 0 0
1 99 LEU QB 22 no 100.0 84.7 1.509 1.782 0.273 11 0 yes 1.354 1 2
1 100 GLU QB 46 yes 90.0 99.2 1.588 1.601 0.013 4 0 no 0.316 0 0
1 101 LEU QB 23 yes 100.0 96.5 0.466 0.483 0.017 11 1 no 0.278 0 0
1 101 LEU QD 20 no 90.0 64.4 2.473 3.839 1.367 12 4 yes 1.765 3 10
1 102 ILE QG 28 no 90.0 63.7 2.833 4.446 1.613 9 0 yes 2.641 2 9
1 103 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 GLY QA 49 no 100.0 75.0 0.363 0.485 0.121 3 0 no 0.504 0 1
1 106 GLY QA 51 no 20.0 88.8 0.002 0.002 0.000 2 0 no 0.049 0 0
1 108 PRO QB 48 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 108 PRO QD 26 no 30.0 3.9 0.021 0.558 0.536 10 5 no 0.589 0 1
1 108 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_