Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
381343 | 1iym RC | 5459 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1iym
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 8.9
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 22.063
_Stereo_assign_list.Total_e_high_states 92.452
_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 3 ASP QB 49 no 100.0 97.8 0.087 0.089 0.002 3 0 no 0.093 0 0
1 5 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 VAL QG 25 no 100.0 100.0 0.008 0.008 0.000 9 3 no 0.234 0 0
1 7 GLU QB 38 no 100.0 100.0 1.188 1.188 0.000 6 0 no 0.040 0 0
1 8 CYS QB 10 no 100.0 100.0 0.545 0.545 0.000 15 2 no 0.043 0 0
1 10 VAL QG 1 no 100.0 100.0 0.069 0.069 0.000 30 11 no 0.011 0 0
1 11 CYS QB 33 no 100.0 100.0 0.056 0.056 0.000 7 2 no 0.000 0 0
1 12 LEU QB 28 no 100.0 97.3 0.102 0.105 0.003 9 4 no 0.101 0 0
1 12 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 14 GLU QG 46 no 80.0 100.0 0.283 0.283 0.000 4 0 no 0.012 0 0
1 15 LEU QB 24 no 100.0 100.0 1.265 1.265 0.000 9 2 no 0.012 0 0
1 15 LEU QD 5 no 100.0 0.0 0.000 0.012 0.012 25 9 no 0.234 0 0
1 16 GLU QB 37 no 100.0 100.0 1.156 1.156 0.000 6 0 no 0.000 0 0
1 18 GLY QA 45 no 100.0 100.0 0.079 0.079 0.000 4 0 no 0.000 0 0
1 19 GLU QB 36 no 100.0 100.0 1.145 1.145 0.000 6 0 no 0.008 0 0
1 20 GLU QB 44 no 100.0 100.0 0.690 0.690 0.000 4 0 no 0.000 0 0
1 22 ARG QB 26 no 100.0 100.0 1.522 1.522 0.000 9 4 no 0.025 0 0
1 22 ARG QG 22 no 100.0 99.9 0.328 0.328 0.000 10 6 no 0.025 0 0
1 23 PHE QB 32 no 73.3 11.9 0.162 1.359 1.197 8 3 yes 1.056 11 22
1 23 PHE QD 40 no 73.3 69.2 2.038 2.945 0.906 5 2 yes 1.689 11 14
1 24 LEU QB 16 no 100.0 100.0 4.917 4.918 0.001 11 5 no 0.062 0 0
1 24 LEU QD 4 no 80.0 31.8 0.004 0.012 0.008 27 16 no 0.100 0 0
1 25 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 26 ARG QB 31 no 100.0 99.2 1.745 1.760 0.014 8 2 no 0.172 0 0
1 26 ARG QG 34 no 100.0 99.3 2.528 2.546 0.018 7 3 no 0.169 0 0
1 27 CYS QB 15 no 100.0 99.9 1.767 1.768 0.001 11 5 no 0.045 0 0
1 28 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 11 no 100.0 100.0 2.884 2.885 0.001 15 4 no 0.048 0 0
1 30 GLY QA 12 no 100.0 99.4 1.246 1.253 0.007 14 3 no 0.131 0 0
1 31 PHE QB 7 no 100.0 74.9 3.519 4.701 1.182 20 11 yes 0.994 0 18
1 31 PHE QD 30 no 60.0 34.6 7.707 22.284 14.577 8 2 yes 4.170 50 54
1 31 PHE QE 48 no 60.0 38.3 2.406 6.282 3.876 3 0 yes 3.041 18 19
1 32 HIS QB 8 no 100.0 98.5 2.070 2.101 0.031 18 3 no 0.146 0 0
1 35 CYS QB 3 no 100.0 98.9 9.127 9.231 0.104 27 14 no 0.311 0 0
1 36 VAL QG 2 no 100.0 99.9 0.045 0.045 0.000 28 10 no 0.021 0 0
1 37 ASP QB 18 no 100.0 100.0 2.841 2.842 0.001 10 0 no 0.049 0 0
1 38 MET QB 42 no 100.0 100.0 1.560 1.560 0.000 4 0 no 0.000 0 0
1 38 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 TRP QB 29 no 100.0 100.0 0.698 0.698 0.000 8 1 no 0.000 0 0
1 40 LEU QB 13 no 100.0 99.9 2.818 2.821 0.003 14 4 no 0.072 0 0
1 40 LEU QD 21 no 93.3 100.0 0.590 0.590 0.000 10 5 no 0.006 0 0
1 41 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 HIS QB 41 no 100.0 84.0 0.118 0.141 0.023 4 0 no 0.133 0 0
1 46 CYS QB 9 no 100.0 99.6 2.906 2.917 0.010 16 5 no 0.100 0 0
1 47 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 6 no 100.0 99.2 4.903 4.943 0.040 20 8 no 0.185 0 0
1 47 PRO QG 56 no 100.0 64.9 0.011 0.017 0.006 1 0 no 0.090 0 0
1 48 LEU QB 19 no 100.0 100.0 0.534 0.534 0.000 10 1 no 0.000 0 0
1 48 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 9 2 no 0.117 0 0
1 49 CYS QB 39 no 100.0 100.0 0.248 0.248 0.000 6 1 no 0.000 0 0
1 50 ARG QB 50 no 100.0 100.0 0.110 0.110 0.000 2 0 no 0.000 0 0
1 50 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LEU QB 20 no 100.0 96.9 0.926 0.956 0.029 10 4 no 0.169 0 0
1 51 LEU QD 17 no 100.0 99.7 0.377 0.378 0.001 11 6 no 0.045 0 0
1 53 VAL QG 14 no 100.0 99.5 1.063 1.069 0.005 11 2 no 0.175 0 0
1 54 VAL QG 47 no 6.7 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_