Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
577201 | 4ca3 RC | 19539 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4ca3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.033
_Stereo_assign_list.Total_e_high_states 115.905
_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 6 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 ASP QB 33 no 100.0 98.6 0.269 0.273 0.004 10 2 no 0.105 0 0
1 10 PRO QB 35 no 100.0 100.0 2.487 2.487 0.000 9 0 no 0.006 0 0
1 10 PRO QG 42 no 100.0 99.8 2.136 2.139 0.004 7 0 no 0.074 0 0
1 12 PRO QB 88 no 100.0 100.0 0.066 0.066 0.000 2 0 no 0.000 0 0
1 12 PRO QD 32 no 100.0 100.0 2.162 2.162 0.000 10 2 no 0.046 0 0
1 12 PRO QG 67 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 13 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 15 ARG QB 41 no 100.0 100.0 1.143 1.143 0.000 7 0 no 0.021 0 0
1 15 ARG QG 38 no 100.0 100.0 1.031 1.031 0.000 8 0 no 0.024 0 0
1 17 LEU QB 20 no 100.0 100.0 1.637 1.637 0.000 15 4 no 0.013 0 0
1 17 LEU QD 4 no 100.0 100.0 22.252 22.252 0.000 39 8 no 0.018 0 0
1 18 ARG QB 27 no 100.0 100.0 0.779 0.779 0.000 12 2 no 0.000 0 0
1 18 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 20 4 no 0.023 0 0
1 23 ARG QB 59 no 100.0 100.0 0.724 0.724 0.000 5 0 no 0.034 0 0
1 23 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QG 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
1 25 LEU QB 31 no 100.0 100.0 0.767 0.767 0.000 10 2 no 0.037 0 0
1 25 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 26 TYR QB 65 no 100.0 99.2 0.623 0.628 0.005 4 0 no 0.097 0 0
1 27 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 29 no 100.0 99.9 0.336 0.337 0.000 11 2 no 0.031 0 0
1 28 GLU QG 43 no 100.0 100.0 0.416 0.416 0.000 7 2 no 0.023 0 0
1 29 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.031 0 0
1 29 PRO QG 58 no 100.0 100.0 1.426 1.426 0.000 5 0 no 0.000 0 0
1 32 ILE QG 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.088 0 0
1 33 ASP QB 28 no 100.0 99.9 1.459 1.461 0.002 11 0 no 0.074 0 0
1 34 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLU QB 64 no 100.0 100.0 0.369 0.369 0.000 4 0 no 0.003 0 0
1 35 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 SER QB 24 no 100.0 100.0 1.131 1.131 0.000 13 0 no 0.007 0 0
1 38 PHE QB 26 no 100.0 100.0 1.566 1.566 0.000 13 4 no 0.000 0 0
1 39 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 15 no 100.0 100.0 2.950 2.950 0.000 17 4 no 0.000 0 0
1 41 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.021 0 0
1 43 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 LEU QD 3 no 100.0 100.0 12.112 12.112 0.000 41 20 no 0.023 0 0
1 44 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 46 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LEU QB 22 no 100.0 99.9 1.004 1.005 0.001 14 5 no 0.051 0 0
1 47 LEU QD 12 no 100.0 100.0 9.665 9.665 0.000 18 6 no 0.000 0 0
1 48 GLY QA 18 no 100.0 100.0 0.525 0.525 0.000 16 8 no 0.000 0 0
1 49 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 51 PHE QB 23 no 100.0 100.0 0.451 0.451 0.000 14 6 no 0.000 0 0
1 52 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.009 0 0
1 54 PHE QB 36 no 100.0 99.9 0.525 0.526 0.000 8 0 no 0.057 0 0
1 55 VAL QG 11 no 0.0 0.0 0.000 0.000 0.000 18 4 no 0.007 0 0
1 56 ASN QB 25 no 100.0 100.0 2.133 2.133 0.000 13 4 no 0.008 0 0
1 56 ASN QD 14 no 100.0 100.0 1.150 1.150 0.000 17 4 no 0.025 0 0
1 57 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 57 GLN QE 47 no 100.0 100.0 0.318 0.318 0.000 6 0 no 0.000 0 0
1 59 TYR QB 16 no 100.0 100.0 0.740 0.740 0.000 17 6 no 0.000 0 0
1 61 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 5 no 100.0 100.0 4.691 4.693 0.002 37 12 no 0.050 0 0
1 62 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 64 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 LEU QD 2 no 100.0 100.0 14.944 14.944 0.000 45 15 no 0.016 0 0
1 69 TYR QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.086 0 0
1 70 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 HIS QB 19 no 100.0 99.7 1.652 1.656 0.004 15 0 no 0.087 0 0
1 72 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 72 PRO QD 40 no 100.0 100.0 1.050 1.050 0.000 7 0 no 0.016 0 0
1 72 PRO QG 70 no 95.0 100.0 0.052 0.052 0.000 3 0 no 0.000 0 0
1 73 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 74 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 77 LEU QB 9 no 100.0 99.9 1.503 1.505 0.002 19 7 no 0.058 0 0
1 77 LEU QD 13 no 0.0 0.0 0.000 0.000 0.000 18 8 no 0.019 0 0
1 78 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 HIS QB 30 no 100.0 100.0 0.530 0.530 0.000 10 1 no 0.000 0 0
1 81 VAL QG 1 no 100.0 100.0 16.598 16.599 0.000 46 14 no 0.033 0 0
1 83 GLY QA 69 no 100.0 100.0 0.496 0.496 0.000 3 0 no 0.000 0 0
1 84 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 84 ARG QD 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 84 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
stop_
save_