Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528893 | 2l97 RC | 16653 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l97
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_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 0.063
_Stereo_assign_list.Total_e_high_states 38.894
_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 PHE QB 53 no 60.0 91.3 0.209 0.229 0.020 2 0 no 0.631 0 1
1 9 PRO QB 52 no 100.0 100.0 0.201 0.201 0.000 2 0 no 0.000 0 0
1 9 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 63 no 20.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 20 LEU QB 37 no 45.0 100.0 0.033 0.033 0.000 4 0 no 0.000 0 0
1 28 ARG QD 50 no 85.0 100.0 0.973 0.973 0.000 2 0 no 0.016 0 0
1 29 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLY QA 23 no 100.0 100.0 0.060 0.060 0.000 5 0 no 0.000 0 0
1 34 GLN QB 44 no 100.0 100.0 2.109 2.109 0.000 3 0 no 0.028 0 0
1 34 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 MET QB 49 no 100.0 100.0 0.804 0.804 0.000 2 0 no 0.026 0 0
1 35 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASN QB 9 no 90.0 95.1 0.300 0.315 0.015 8 0 no 0.228 0 0
1 38 LEU QB 13 no 100.0 99.9 1.618 1.619 0.002 7 0 no 0.085 0 0
1 40 ASN QB 36 no 100.0 100.0 0.129 0.129 0.000 4 0 no 0.017 0 0
1 42 SER QB 60 no 95.0 100.0 0.296 0.296 0.000 1 0 no 0.000 0 0
1 45 ASP QB 35 no 50.0 100.0 0.018 0.018 0.000 4 0 no 0.000 0 0
1 46 ILE QG 59 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 49 LEU QB 34 no 100.0 100.0 0.480 0.480 0.000 4 0 no 0.043 0 0
1 50 ASN QB 33 no 100.0 99.7 1.413 1.417 0.005 4 0 no 0.126 0 0
1 52 PRO QB 18 no 100.0 99.8 1.392 1.395 0.003 6 1 no 0.095 0 0
1 54 ASN QB 32 no 95.0 100.0 0.022 0.022 0.000 4 0 no 0.000 0 0
1 55 VAL QG 5 no 100.0 100.0 2.881 2.881 0.000 15 2 no 0.005 0 0
1 57 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.028 0 0
1 59 VAL QG 2 no 100.0 100.0 2.606 2.606 0.000 17 1 no 0.000 0 0
1 61 VAL QG 1 no 100.0 100.0 1.569 1.570 0.000 19 2 no 0.030 0 0
1 62 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 64 VAL QG 4 no 100.0 100.0 2.118 2.118 0.000 16 3 no 0.010 0 0
1 65 GLN QB 58 no 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0
1 65 GLN QG 17 no 95.0 100.0 0.291 0.291 0.000 6 1 no 0.034 0 0
1 67 ASN QB 19 no 85.0 99.2 0.939 0.947 0.007 6 2 no 0.244 0 0
1 69 PRO QB 31 no 75.0 99.9 0.294 0.294 0.000 4 0 no 0.048 0 0
1 71 ASN QB 30 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
1 72 GLY QA 43 no 100.0 100.0 0.273 0.273 0.000 3 0 no 0.000 0 0
1 75 GLU QB 29 no 20.0 100.0 0.007 0.007 0.000 4 0 no 0.000 0 0
1 76 LYS QD 57 no 95.0 100.0 0.368 0.368 0.000 1 0 no 0.000 0 0
1 77 TYR QB 12 no 100.0 100.0 0.957 0.957 0.000 7 0 no 0.000 0 0
1 78 ASP QB 7 no 100.0 100.0 1.284 1.284 0.001 10 0 no 0.062 0 0
1 79 VAL QG 3 no 100.0 100.0 1.170 1.170 0.000 16 0 no 0.000 0 0
1 82 LYS QB 42 no 70.0 100.0 0.207 0.207 0.000 3 0 no 0.000 0 0
1 90 SER QB 41 no 100.0 99.9 1.343 1.345 0.001 3 0 no 0.121 0 0
1 93 ASP QB 6 no 100.0 100.0 1.644 1.644 0.000 10 0 no 0.018 0 0
1 100 ASN QB 28 no 100.0 100.0 1.232 1.232 0.000 4 0 no 0.028 0 0
1 102 SER QB 11 no 100.0 100.0 1.005 1.005 0.000 7 0 no 0.023 0 0
1 103 ILE QG 46 no 50.0 100.0 0.311 0.311 0.000 2 0 no 0.000 0 0
1 104 GLY QA 10 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.026 0 0
1 105 ASP QB 27 no 25.0 99.6 0.000 0.000 0.000 4 0 no 0.004 0 0
1 108 LYS QD 22 no 90.0 99.5 1.248 1.255 0.007 5 0 no 0.362 0 0
1 111 TYR QB 40 no 100.0 100.0 0.888 0.888 0.000 3 0 no 0.005 0 0
1 113 ARG QB 26 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.151 0 0
1 114 ASN QB 21 no 95.0 100.0 0.070 0.070 0.000 5 0 no 0.000 0 0
1 115 GLY QA 16 no 85.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 117 GLU QB 39 no 100.0 100.0 0.223 0.223 0.000 3 0 no 0.011 0 0
1 117 GLU QG 38 no 100.0 100.0 0.507 0.507 0.000 3 0 no 0.004 0 0
1 118 GLU QB 25 no 100.0 100.0 0.807 0.807 0.000 4 0 no 0.011 0 0
1 121 SER QB 15 no 95.0 99.9 0.163 0.163 0.000 6 0 no 0.030 0 0
1 123 LYS QB 8 no 100.0 99.8 0.261 0.262 0.000 8 0 no 0.067 0 0
1 123 LYS QE 56 no 100.0 100.0 2.479 2.479 0.000 1 0 no 0.017 0 0
1 124 LEU QB 20 no 85.0 100.0 1.127 1.127 0.000 5 0 no 0.023 0 0
1 125 ASN QB 14 no 100.0 100.0 0.107 0.107 0.000 6 0 no 0.019 0 0
1 126 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_