Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583865 | 2mm5 RC | 19846 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_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 11
_Stereo_assign_list.Total_e_low_states 0.607
_Stereo_assign_list.Total_e_high_states 57.561
_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 2 VAL QG 2 no 100.0 99.7 4.399 4.412 0.013 24 11 no 0.175 0 0
1 3 PRO QB 25 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 3 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 4 GLN QB 11 no 100.0 99.4 2.841 2.858 0.016 12 1 no 0.144 0 0
1 4 GLN QE 27 no 100.0 98.6 0.444 0.451 0.006 5 3 no 0.115 0 0
1 4 GLN QG 15 no 100.0 99.8 0.306 0.306 0.001 9 2 no 0.046 0 0
1 5 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLY QA 5 no 100.0 99.8 3.177 3.183 0.006 17 4 no 0.111 0 0
1 7 VAL QG 14 no 100.0 99.7 4.994 5.012 0.017 9 1 no 0.185 0 0
1 8 CYS QB 6 no 100.0 99.8 7.505 7.519 0.014 17 6 no 0.185 0 0
1 9 ASP QB 7 no 100.0 91.3 0.482 0.528 0.046 15 2 no 0.259 0 0
1 10 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 11 ILE QG 9 no 90.9 98.9 3.641 3.680 0.039 13 2 no 0.221 0 0
1 12 ILE QG 30 no 72.7 100.0 1.683 1.683 0.000 4 2 no 0.037 0 0
1 13 ASN QB 22 no 100.0 97.5 2.463 2.526 0.063 6 0 no 0.273 0 0
1 13 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 14 GLN QB 19 no 100.0 95.6 0.449 0.470 0.020 8 2 no 0.225 0 0
1 14 GLN QE 38 no 18.2 98.0 0.028 0.028 0.001 1 0 no 0.061 0 0
1 14 GLN QG 33 no 45.5 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 15 CYS QB 12 no 100.0 97.0 2.133 2.199 0.066 12 4 no 0.349 0 0
1 16 CYS QB 8 no 100.0 95.7 1.174 1.227 0.053 13 0 no 0.249 0 0
1 18 PRO QB 31 no 100.0 98.9 1.565 1.583 0.018 3 0 no 0.129 0 0
1 18 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 PRO QG 24 no 81.8 6.5 0.001 0.023 0.021 5 0 no 0.234 0 0
1 19 TYR QB 18 no 100.0 100.0 0.005 0.005 0.000 8 2 no 0.153 0 0
1 20 TYR QB 32 no 72.7 86.7 0.279 0.321 0.043 2 0 no 0.183 0 0
1 21 CYS QB 16 no 100.0 99.6 3.283 3.296 0.013 9 5 no 0.185 0 0
1 22 SER QB 3 no 9.1 81.2 0.012 0.014 0.003 18 0 no 0.127 0 0
1 23 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 PRO QD 28 no 100.0 100.0 5.018 5.018 0.000 5 4 no 0.000 0 0
1 23 PRO QG 36 no 100.0 100.0 0.037 0.037 0.000 1 0 no 0.228 0 0
1 24 PRO QB 26 no 100.0 100.0 0.230 0.230 0.000 5 1 no 0.000 0 0
1 24 PRO QG 21 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 25 ILE QG 17 no 100.0 96.6 0.912 0.945 0.032 8 0 no 0.216 0 0
1 26 TYR QB 23 no 100.0 97.9 2.366 2.417 0.051 5 0 no 0.507 0 1
1 27 GLY QA 4 no 100.0 98.5 2.214 2.249 0.035 18 1 no 0.470 0 0
1 28 HIS QB 10 no 100.0 100.0 0.464 0.464 0.000 12 0 no 0.000 0 0
1 29 CYS QB 1 no 100.0 99.4 4.740 4.770 0.029 29 7 no 0.295 0 0
stop_
save_