Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523497 | 2lki RC | 17995 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lki
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.487
_Stereo_assign_list.Total_e_high_states 159.741
_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 23 MET QG 53 no 50.0 33.8 0.008 0.025 0.016 10 2 no 0.280 0 0
1 24 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 24 GLN QE 71 no 100.0 99.4 2.301 2.316 0.015 8 2 no 0.254 0 0
1 24 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 HIS QB 25 no 100.0 100.0 0.802 0.802 0.000 17 3 no 0.008 0 0
1 26 LEU QB 27 no 100.0 100.0 1.771 1.771 0.000 17 5 no 0.051 0 0
1 26 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 29 VAL QG 5 no 100.0 99.7 18.047 18.092 0.045 29 7 no 0.278 0 0
1 30 ARG QB 62 no 100.0 99.9 0.095 0.095 0.000 9 2 no 0.053 0 0
1 30 ARG QD 10 no 100.0 100.0 3.256 3.257 0.002 26 7 no 0.130 0 0
1 30 ARG QG 57 no 100.0 99.1 1.846 1.863 0.017 9 0 no 0.276 0 0
1 31 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QD 52 no 100.0 98.2 0.664 0.677 0.012 10 1 no 0.171 0 0
1 32 ILE QG 67 no 100.0 100.0 1.116 1.116 0.000 8 1 no 0.000 0 0
1 33 LEU QB 61 no 100.0 100.0 0.030 0.030 0.000 9 2 no 0.000 0 0
1 33 LEU QD 60 no 40.0 99.6 0.111 0.112 0.000 9 2 no 0.053 0 0
1 34 GLY QA 12 no 100.0 99.9 0.701 0.702 0.001 24 13 no 0.065 0 0
1 35 ASP QB 37 no 100.0 99.2 1.375 1.386 0.011 14 0 no 0.176 0 0
1 36 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.039 0 0
1 37 LEU QB 30 no 100.0 100.0 2.050 2.050 0.001 17 8 no 0.064 0 0
1 37 LEU QD 24 no 50.0 96.5 0.019 0.020 0.001 18 8 no 0.097 0 0
1 38 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.064 0 0
1 38 ASN QD 89 no 100.0 97.7 0.862 0.883 0.021 3 0 no 0.468 0 0
1 39 LEU QB 29 no 100.0 100.0 1.668 1.669 0.000 17 7 no 0.060 0 0
1 41 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 47 no 100.0 100.0 1.268 1.268 0.000 12 6 no 0.000 0 0
1 42 ARG QD 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 43 LYS QB 9 no 100.0 100.0 1.991 1.991 0.000 27 12 no 0.058 0 0
1 43 LYS QD 15 no 100.0 99.4 0.864 0.870 0.006 23 8 no 0.201 0 0
1 43 LYS QG 51 no 100.0 95.9 0.535 0.557 0.023 10 1 no 0.270 0 0
1 44 HIS QB 56 no 25.0 98.5 0.001 0.001 0.000 9 0 no 0.014 0 0
1 46 LEU QB 79 no 100.0 100.0 0.016 0.016 0.000 6 3 no 0.179 0 0
1 46 LEU QD 6 no 100.0 99.9 9.575 9.588 0.013 29 8 no 0.176 0 0
1 51 VAL QG 70 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.106 0 0
1 52 LEU QB 22 no 100.0 99.5 0.458 0.461 0.002 19 7 no 0.218 0 0
1 52 LEU QD 33 no 0.0 0.0 0.000 0.001 0.001 16 4 no 0.121 0 0
1 53 LEU QB 28 no 100.0 99.0 0.598 0.604 0.006 17 7 no 0.104 0 0
1 54 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 ASN QB 7 no 100.0 100.0 2.530 2.530 0.000 27 9 no 0.035 0 0
1 55 ASN QD 11 no 100.0 99.8 0.476 0.477 0.001 25 9 no 0.106 0 0
1 56 ILE QG 8 no 100.0 100.0 1.652 1.652 0.000 27 10 no 0.045 0 0
1 57 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 31 no 100.0 93.8 0.287 0.306 0.019 16 1 no 0.197 0 0
1 57 PRO QG 75 no 100.0 100.0 1.035 1.035 0.000 7 0 no 0.000 0 0
1 58 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 59 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 11 9 no 0.000 0 0
1 59 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 60 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 MET QB 68 no 100.0 96.3 0.570 0.592 0.022 8 2 no 0.207 0 0
1 64 VAL QG 3 no 100.0 99.7 9.231 9.254 0.024 31 4 no 0.341 0 0
1 65 VAL QG 35 no 100.0 98.4 4.702 4.779 0.077 15 3 no 0.314 0 0
1 66 ASN QB 26 no 100.0 98.4 2.954 3.003 0.049 17 5 no 0.308 0 0
1 66 ASN QD 66 no 95.0 99.6 0.666 0.669 0.003 8 1 no 0.154 0 0
1 67 VAL QG 14 no 100.0 99.8 12.880 12.906 0.026 23 7 no 0.204 0 0
1 68 ILE QG 21 no 100.0 99.7 4.198 4.212 0.014 19 1 no 0.207 0 0
1 71 LEU QB 42 no 25.0 90.0 0.001 0.001 0.000 13 6 no 0.049 0 0
1 71 LEU QD 16 no 100.0 99.8 3.228 3.234 0.005 22 6 no 0.158 0 0
1 72 GLU QB 65 no 100.0 99.8 0.524 0.525 0.001 8 0 no 0.107 0 0
1 73 GLU QB 59 no 100.0 100.0 0.019 0.019 0.000 9 2 no 0.000 0 0
1 73 GLU QG 34 no 100.0 100.0 1.706 1.706 0.000 15 2 no 0.083 0 0
1 74 TYR QB 58 no 100.0 100.0 0.241 0.241 0.000 9 1 no 0.000 0 0
1 75 PHE QB 49 no 85.0 100.0 0.308 0.308 0.000 11 4 no 0.035 0 0
1 76 ASP QB 83 no 30.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 77 PHE QB 54 no 100.0 100.0 1.594 1.595 0.000 10 6 no 0.056 0 0
1 78 SER QB 81 no 25.0 98.8 0.023 0.023 0.000 5 2 no 0.056 0 0
1 79 VAL QG 19 no 100.0 99.8 7.385 7.401 0.015 20 4 no 0.307 0 0
1 80 ASP QB 72 no 100.0 100.0 0.454 0.454 0.000 8 3 no 0.000 0 0
1 81 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 76 no 55.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 83 GLU QB 80 no 20.0 100.0 0.021 0.021 0.000 5 1 no 0.000 0 0
1 83 GLU QG 39 no 35.0 98.8 0.037 0.037 0.000 14 5 no 0.066 0 0
1 84 ILE QG 32 no 100.0 100.0 1.486 1.486 0.000 16 2 no 0.062 0 0
1 87 GLN QE 64 no 100.0 99.7 0.945 0.948 0.003 8 0 no 0.125 0 0
1 89 PHE QB 18 no 100.0 99.7 1.243 1.247 0.004 21 6 no 0.124 0 0
1 90 GLU QB 78 no 100.0 100.0 0.535 0.535 0.000 6 1 no 0.000 0 0
1 90 GLU QG 40 no 60.0 99.2 0.367 0.370 0.003 13 1 no 0.241 0 0
1 92 LEU QB 20 no 100.0 100.0 0.871 0.872 0.000 20 7 no 0.051 0 0
1 92 LEU QD 17 no 100.0 100.0 0.955 0.955 0.000 22 8 no 0.000 0 0
1 93 GLY QA 43 no 100.0 100.0 0.563 0.563 0.000 12 1 no 0.015 0 0
1 95 LEU QB 46 no 100.0 100.0 0.838 0.839 0.000 12 5 no 0.078 0 0
1 95 LEU QD 1 no 100.0 100.0 11.268 11.273 0.004 34 8 no 0.191 0 0
1 97 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 97 LEU QD 41 no 100.0 99.9 0.950 0.950 0.001 13 4 no 0.091 0 0
1 98 PHE QB 38 no 100.0 99.9 2.410 2.412 0.002 14 4 no 0.129 0 0
1 99 VAL QG 4 no 100.0 100.0 7.928 7.928 0.000 31 6 no 0.000 0 0
1 102 LYS QB 23 no 100.0 100.0 0.458 0.458 0.000 18 4 no 0.029 0 0
1 102 LYS QD 74 no 100.0 99.2 1.272 1.281 0.010 7 0 no 0.138 0 0
1 102 LYS QE 36 no 100.0 99.9 0.233 0.233 0.000 15 6 no 0.048 0 0
1 102 LYS QG 13 no 100.0 100.0 3.366 3.367 0.001 23 3 no 0.044 0 0
1 103 LEU QB 44 no 100.0 99.9 0.443 0.443 0.000 12 4 no 0.076 0 0
1 103 LEU QD 2 no 100.0 100.0 13.657 13.662 0.005 34 11 no 0.158 0 0
1 104 SER QB 55 no 100.0 99.9 0.701 0.702 0.001 9 0 no 0.110 0 0
stop_
save_