Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
606663 | 5krw RC | 30134 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5krw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.155
_Stereo_assign_list.Total_e_high_states 329.237
_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 VAL QG 11 no 100.0 99.9 1.543 1.545 0.002 32 8 no 0.111 0 0
1 6 GLU QB 56 no 100.0 100.0 0.058 0.058 0.000 4 0 no 0.000 0 0
1 7 PHE QD 27 no 100.0 100.0 6.341 6.341 0.000 14 6 no 0.035 0 0
1 7 PHE QE 28 no 100.0 99.6 8.073 8.103 0.030 12 8 no 0.158 0 0
1 9 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.049 0 0
1 12 GLN QE 36 no 100.0 100.0 1.445 1.445 0.000 8 8 no 0.038 0 0
1 16 LEU QD 20 no 100.0 100.0 6.496 6.498 0.001 18 8 no 0.077 0 0
1 21 LEU QD 2 no 100.0 100.0 18.731 18.739 0.007 62 30 no 0.107 0 0
1 22 LEU QD 4 no 100.0 99.9 11.736 11.748 0.012 52 24 no 0.150 0 0
1 23 GLU QB 65 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 24 LEU QD 9 no 100.0 100.0 33.876 33.880 0.004 36 14 no 0.091 0 0
1 26 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.026 0 0
1 27 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 64 no 100.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 32 LEU QD 22 no 100.0 100.0 2.971 2.971 0.000 16 6 no 0.000 0 0
1 33 LEU QD 5 no 100.0 99.9 2.481 2.484 0.002 50 30 no 0.069 0 0
1 34 LEU QD 26 no 100.0 100.0 4.521 4.521 0.000 14 6 no 0.000 0 0
1 35 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 GLN QB 34 no 100.0 100.0 0.655 0.655 0.000 8 0 no 0.000 0 0
1 37 GLU QB 63 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 38 VAL QG 10 no 100.0 100.0 4.972 4.973 0.001 32 8 no 0.086 0 0
1 40 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 40 TYR QD 16 no 100.0 100.0 13.121 13.122 0.001 20 10 no 0.111 0 0
1 40 TYR QE 42 no 100.0 100.0 2.676 2.676 0.000 6 2 no 0.000 0 0
1 41 LEU QD 15 no 100.0 100.0 1.235 1.235 0.000 20 10 no 0.029 0 0
1 44 ILE QG 35 no 100.0 100.0 3.675 3.675 0.000 8 4 no 0.025 0 0
1 47 VAL QG 6 no 100.0 99.9 8.799 8.811 0.012 46 0 no 0.339 0 0
1 48 MET QB 30 no 100.0 99.4 0.369 0.371 0.002 10 0 no 0.097 0 0
1 48 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 PRO QD 17 no 40.0 100.0 0.353 0.353 0.000 20 12 no 0.035 0 0
1 54 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ILE QG 43 no 100.0 100.0 1.174 1.174 0.000 6 4 no 0.018 0 0
1 60 ILE QG 53 no 20.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 61 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 52 no 100.0 100.0 0.499 0.499 0.000 4 0 no 0.000 0 0
1 63 MET QB 31 no 90.0 100.0 0.039 0.039 0.000 10 2 no 0.000 0 0
1 63 MET QG 23 no 100.0 99.9 0.938 0.939 0.001 14 4 no 0.087 0 0
1 64 VAL QG 1 no 100.0 99.8 18.994 19.028 0.034 76 10 no 0.158 0 0
1 66 GLY QA 51 no 100.0 100.0 0.342 0.342 0.000 4 0 no 0.000 0 0
1 67 TYR QB 25 no 30.0 100.0 0.008 0.008 0.000 14 6 no 0.000 0 0
1 67 TYR QD 19 no 100.0 100.0 35.250 35.258 0.008 18 6 no 0.235 0 0
1 67 TYR QE 24 no 100.0 100.0 50.728 50.745 0.017 14 6 no 0.148 0 0
1 68 ILE QG 50 no 60.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 72 LEU QD 18 no 100.0 100.0 4.253 4.253 0.000 18 0 no 0.000 0 0
1 74 ASN QD 32 no 100.0 99.8 1.451 1.453 0.002 10 10 no 0.123 0 0
1 75 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QE 57 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.073 0 0
1 77 LEU QD 12 no 100.0 100.0 13.396 13.398 0.002 32 16 no 0.080 0 0
1 78 LEU QB 47 no 100.0 100.0 0.526 0.526 0.000 4 0 no 0.000 0 0
1 78 LEU QD 3 no 100.0 100.0 22.140 22.149 0.010 56 30 no 0.150 0 0
1 81 LEU QD 7 no 100.0 100.0 17.900 17.900 0.000 44 14 no 0.012 0 0
1 82 LEU QD 8 no 100.0 100.0 3.035 3.035 0.000 44 30 no 0.037 0 0
1 84 GLN QB 46 no 100.0 100.0 0.227 0.227 0.000 4 0 no 0.000 0 0
1 86 LEU QB 61 no 100.0 100.0 1.527 1.527 0.000 2 0 no 0.000 0 0
1 86 LEU QD 14 no 100.0 100.0 5.315 5.315 0.000 26 12 no 0.042 0 0
1 89 LEU QD 13 no 100.0 100.0 8.655 8.656 0.002 30 10 no 0.067 0 0
1 92 LEU QB 41 no 100.0 100.0 0.582 0.582 0.000 6 2 no 0.000 0 0
1 92 LEU QD 21 no 100.0 100.0 5.114 5.114 0.000 16 4 no 0.000 0 0
1 93 ILE QG 45 no 100.0 100.0 2.162 2.162 0.000 4 0 no 0.000 0 0
1 96 VAL QG 33 no 100.0 100.0 0.292 0.292 0.000 8 0 no 0.000 0 0
1 97 LEU QD 29 no 80.0 100.0 0.131 0.131 0.000 10 0 no 0.000 0 0
1 98 PHE QB 40 no 100.0 100.0 0.005 0.005 0.000 6 2 no 0.000 0 0
1 98 PHE QD 39 no 100.0 100.0 0.003 0.003 0.000 6 2 no 0.129 0 0
1 105 LEU QD 44 no 100.0 100.0 0.194 0.194 0.000 4 0 no 0.000 0 0
stop_
save_