Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
475966 | 2xk0 RC | 17050 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2xk0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.744
_Stereo_assign_list.Total_e_high_states 237.637
_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 5 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 6 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 25 no 10.0 0.0 0.000 0.003 0.003 18 4 no 0.102 0 0
1 16 TYR QB 39 no 100.0 100.0 1.045 1.045 0.000 14 4 no 0.000 0 0
1 18 LEU QB 20 no 100.0 99.5 1.321 1.327 0.006 21 10 no 0.107 0 0
1 18 LEU QD 32 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.070 0 0
1 19 GLN QB 50 no 100.0 100.0 1.822 1.823 0.000 8 3 no 0.031 0 0
1 19 GLN QG 36 no 100.0 99.9 1.589 1.591 0.002 15 5 no 0.055 0 0
1 20 GLU QB 30 no 100.0 100.0 1.964 1.964 0.000 16 2 no 0.022 0 0
1 21 ASP QB 40 no 100.0 99.9 0.295 0.296 0.000 14 8 no 0.040 0 0
1 22 VAL QG 2 no 100.0 99.6 59.504 59.715 0.211 62 23 no 0.092 0 0
1 23 PHE QB 15 no 100.0 100.0 4.954 4.954 0.000 24 12 no 0.027 0 0
1 24 ILE QG 18 no 100.0 100.0 0.227 0.227 0.000 21 7 no 0.003 0 0
1 25 LYS QB 14 no 100.0 99.5 1.067 1.072 0.005 24 3 no 0.098 0 0
1 25 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 LYS QG 37 no 70.0 33.7 0.176 0.523 0.347 14 1 no 0.021 0 0
1 26 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 53 yes 100.0 99.9 0.954 0.955 0.001 6 1 no 0.051 0 0
1 30 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 31 PHE QB 38 no 100.0 100.0 4.648 4.649 0.001 14 4 no 0.042 0 0
1 32 TYR QB 29 no 100.0 100.0 2.155 2.156 0.001 16 0 no 0.049 0 0
1 33 LEU QB 27 no 100.0 99.9 0.628 0.629 0.000 17 4 no 0.041 0 0
1 33 LEU QD 10 no 100.0 0.0 0.000 0.014 0.014 28 12 no 0.157 0 0
1 34 GLY QA 26 yes 100.0 99.9 1.522 1.523 0.001 17 3 no 0.079 0 0
1 36 ILE QG 8 no 100.0 99.9 2.809 2.812 0.003 30 13 no 0.061 0 0
1 37 ILE QG 13 no 100.0 99.4 3.216 3.237 0.021 27 15 no 0.108 0 0
1 38 ASP QB 6 no 100.0 99.8 3.913 3.919 0.006 32 12 no 0.099 0 0
1 43 GLN QB 21 no 100.0 99.9 4.437 4.440 0.002 20 4 no 0.073 0 0
1 43 GLN QG 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.102 0 0
1 44 TYR QB 9 no 100.0 100.0 2.095 2.095 0.000 28 11 no 0.016 0 0
1 45 LEU QB 5 no 100.0 99.9 8.459 8.465 0.006 33 11 no 0.097 0 0
1 45 LEU QD 3 no 100.0 100.0 41.303 41.318 0.015 54 19 no 0.130 0 0
1 46 ILE QG 7 no 100.0 100.0 3.631 3.632 0.001 30 13 no 0.045 0 0
1 47 ARG QB 12 no 100.0 99.8 3.264 3.271 0.006 27 8 no 0.109 0 0
1 47 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 47 ARG QG 22 no 100.0 100.0 1.591 1.591 0.000 19 2 no 0.019 0 0
1 48 PHE QB 23 no 100.0 99.9 1.604 1.605 0.001 19 3 no 0.045 0 0
1 49 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 56 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 53 GLU QB 47 no 100.0 99.9 0.853 0.854 0.001 9 3 no 0.053 0 0
1 53 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.060 0 0
1 54 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TRP QB 35 no 100.0 100.0 3.863 3.864 0.000 16 6 no 0.031 0 0
1 56 CYS QB 11 no 100.0 99.9 2.640 2.642 0.002 28 15 no 0.066 0 0
1 57 GLU QB 43 no 100.0 100.0 3.045 3.045 0.001 11 7 no 0.054 0 0
1 57 GLU QG 46 no 100.0 95.4 0.315 0.330 0.015 10 5 no 0.167 0 0
1 58 PRO QB 45 no 100.0 99.6 2.732 2.741 0.010 10 2 no 0.125 0 0
1 58 PRO QD 16 no 100.0 99.2 2.889 2.912 0.023 23 8 no 0.167 0 0
1 58 PRO QG 49 no 90.0 100.0 1.010 1.010 0.000 8 2 no 0.009 0 0
1 59 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 60 LYS QB 19 no 100.0 99.9 1.900 1.902 0.003 21 8 no 0.087 0 0
1 60 LYS QG 34 no 100.0 99.9 0.700 0.700 0.000 16 5 no 0.066 0 0
1 61 LEU QB 17 no 100.0 99.8 1.323 1.326 0.003 22 8 no 0.067 0 0
1 61 LEU QD 1 no 100.0 100.0 34.177 34.180 0.003 63 30 no 0.052 0 0
1 62 ARG QB 33 no 100.0 100.0 3.343 3.343 0.000 16 5 no 0.025 0 0
1 62 ARG QD 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.052 0 0
1 62 ARG QG 31 no 100.0 99.9 4.620 4.623 0.003 16 4 no 0.082 0 0
1 63 LYS QB 24 no 100.0 100.0 2.089 2.090 0.001 19 6 no 0.053 0 0
1 63 LYS QD 41 no 100.0 99.9 2.958 2.960 0.002 13 4 no 0.056 0 0
1 63 LYS QE 42 no 100.0 0.0 0.000 0.001 0.001 12 10 no 0.089 0 0
1 63 LYS QG 28 no 100.0 99.8 1.543 1.547 0.003 17 7 no 0.095 0 0
1 64 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 LEU QD 4 no 100.0 99.8 6.701 6.715 0.014 36 14 no 0.142 0 0
stop_
save_