Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
433236 | 2juc RC | 15439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2juc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 0.388
_Stereo_assign_list.Total_e_high_states 45.150
_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 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 71 no 6.7 99.7 0.002 0.002 0.000 2 0 no 0.009 0 0
1 7 ASP QB 70 no 20.0 97.8 0.003 0.003 0.000 2 0 no 0.032 0 0
1 8 GLU QB 45 no 93.3 100.0 1.907 1.907 0.000 5 3 no 0.003 0 0
1 8 GLU QG 39 no 100.0 100.0 1.238 1.238 0.000 6 4 no 0.032 0 0
1 9 ARG QB 34 no 40.0 90.7 0.006 0.007 0.001 7 1 no 0.040 0 0
1 9 ARG QD 55 no 73.3 99.5 0.037 0.037 0.000 3 2 no 0.024 0 0
1 9 ARG QG 30 no 100.0 99.9 0.153 0.154 0.000 8 1 no 0.017 0 0
1 10 ASN QB 54 no 100.0 100.0 3.577 3.577 0.000 3 0 no 0.006 0 0
1 10 ASN QD 24 no 100.0 99.9 0.813 0.814 0.001 9 4 no 0.048 0 0
1 11 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PHE QB 22 no 100.0 100.0 1.843 1.843 0.001 9 0 no 0.028 0 0
1 13 PHE QB 11 yes 100.0 100.0 0.147 0.147 0.000 15 0 no 0.000 0 0
1 14 GLU QB 53 no 26.7 98.8 0.033 0.034 0.000 3 0 no 0.050 0 0
1 14 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 15 no 100.0 100.0 1.622 1.622 0.000 13 0 no 0.014 0 0
1 16 PHE QB 19 no 100.0 96.0 0.071 0.074 0.003 12 0 no 0.049 0 0
1 17 ASP QB 13 no 100.0 100.0 0.000 0.000 0.000 14 0 no 0.023 0 0
1 18 ARG QB 20 no 60.0 99.9 0.017 0.017 0.000 10 0 no 0.015 0 0
1 18 ARG QD 52 no 33.3 91.3 0.000 0.000 0.000 3 0 no 0.010 0 0
1 18 ARG QG 18 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 19 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QB 67 no 33.3 89.3 0.008 0.009 0.001 2 0 no 0.054 0 0
1 20 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 LEU QB 12 no 100.0 81.7 0.281 0.344 0.063 15 1 no 0.432 0 0
1 22 ASP QB 38 no 100.0 100.0 1.325 1.326 0.001 6 2 no 0.047 0 0
1 23 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 LYS QD 49 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 23 LYS QE 43 no 73.3 100.0 1.556 1.557 0.000 5 0 no 0.029 0 0
1 23 LYS QG 17 no 100.0 99.9 3.924 3.928 0.004 12 0 no 0.064 0 0
1 24 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 SER QB 31 no 73.3 99.2 0.017 0.017 0.000 8 6 no 0.029 0 0
1 27 TRP QB 42 no 100.0 100.0 0.124 0.124 0.000 5 0 no 0.000 0 0
1 28 SER QB 7 no 100.0 98.9 1.950 1.972 0.022 18 0 no 0.100 0 0
1 29 LEU QB 21 no 13.3 99.9 0.055 0.055 0.000 10 4 no 0.014 0 0
1 30 GLN QB 37 no 100.0 100.0 2.406 2.406 0.001 6 0 no 0.065 0 0
1 30 GLN QE 25 no 40.0 100.0 0.068 0.069 0.000 9 8 no 0.010 0 0
1 30 GLN QG 23 no 86.7 57.4 0.209 0.364 0.155 9 1 no 0.593 0 4
1 31 SER QB 8 no 93.3 99.3 0.138 0.139 0.001 18 1 no 0.039 0 0
1 32 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QG 64 no 40.0 99.9 0.140 0.140 0.000 2 0 no 0.031 0 0
1 33 LYS QB 48 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 33 LYS QD 63 no 13.3 99.5 0.005 0.005 0.000 2 0 no 0.019 0 0
1 33 LYS QE 78 no 6.7 100.0 0.061 0.061 0.000 1 0 no 0.021 0 0
1 33 LYS QG 51 no 60.0 100.0 0.257 0.257 0.000 3 0 no 0.012 0 0
1 34 ILE QG 5 no 100.0 99.6 1.826 1.833 0.008 20 1 no 0.076 0 0
1 35 GLU QB 77 no 60.0 100.0 0.047 0.047 0.000 1 0 no 0.000 0 0
1 35 GLU QG 41 no 100.0 99.9 1.208 1.209 0.001 5 0 no 0.044 0 0
1 37 ASP QB 16 no 100.0 99.9 0.544 0.544 0.000 12 0 no 0.028 0 0
1 38 PRO QB 62 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 38 PRO QD 36 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 38 PRO QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PHE QB 59 no 13.3 80.5 0.000 0.000 0.000 2 0 no 0.003 0 0
1 41 TYR QB 47 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 42 LYS QB 14 no 26.7 99.8 0.029 0.029 0.000 13 0 no 0.015 0 0
1 42 LYS QE 58 no 33.3 100.0 0.119 0.119 0.000 2 0 no 0.005 0 0
1 42 LYS QG 29 no 86.7 100.0 0.167 0.167 0.000 8 0 no 0.016 0 0
1 43 ILE QG 3 no 60.0 100.0 0.127 0.127 0.000 21 7 no 0.017 0 0
1 44 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 ARG QG 75 no 40.0 100.0 0.069 0.069 0.000 1 0 no 0.023 0 0
1 45 ASP QB 57 no 26.7 100.0 0.150 0.150 0.000 2 0 no 0.024 0 0
1 46 ASP QB 46 no 6.7 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QB 6 no 100.0 71.4 0.004 0.006 0.002 18 0 no 0.044 0 0
1 49 ARG QD 4 no 100.0 100.0 1.315 1.315 0.000 20 0 no 0.017 0 0
1 49 ARG QG 10 no 100.0 100.0 0.001 0.001 0.000 16 0 no 0.060 0 0
1 50 GLU QB 28 no 100.0 98.7 1.735 1.759 0.023 8 0 no 0.150 0 0
1 50 GLU QG 33 no 100.0 98.1 1.654 1.686 0.032 7 0 no 0.139 0 0
1 51 SER QB 50 no 100.0 100.0 1.365 1.365 0.000 3 0 no 0.000 0 0
1 52 LEU QB 1 no 26.7 0.2 0.000 0.013 0.013 27 0 no 0.096 0 0
1 53 PHE QB 9 no 100.0 97.7 2.163 2.214 0.051 17 0 no 0.230 0 0
1 54 GLU QB 40 no 93.3 99.8 0.237 0.237 0.000 5 0 no 0.071 0 0
1 54 GLU QG 32 no 93.3 100.0 2.082 2.083 0.000 7 0 no 0.020 0 0
1 55 GLU QB 27 no 100.0 100.0 2.787 2.787 0.000 8 0 no 0.007 0 0
1 55 GLU QG 26 no 93.3 100.0 0.673 0.673 0.000 8 0 no 0.011 0 0
1 56 TRP QB 2 no 66.7 97.5 0.028 0.028 0.001 22 0 no 0.047 0 0
1 57 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QB 74 no 100.0 99.9 2.438 2.441 0.004 1 0 no 0.077 0 0
1 59 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_