Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570566 | 2mch RC | 19439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mch
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 13.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 252.270
_Stereo_assign_list.Total_e_high_states 297.793
_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 15 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 15 LEU QD 43 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.093 0 0
1 18 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 18 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.021 0 0
1 22 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 LEU QD 3 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.053 0 0
1 27 LEU QB 12 no 0.0 0.0 0.000 24.022 24.022 8 2 yes 4.096 40 40
1 27 LEU QD 7 no 100.0 64.2 22.076 34.382 12.306 11 2 yes 3.608 20 20
1 28 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 28 PRO QD 40 no 100.0 0.0 0.000 55.604 55.604 4 0 yes 5.714 40 40
1 28 PRO QG 39 no 100.0 0.0 0.000 50.817 50.817 4 0 yes 5.862 40 40
1 29 VAL QG 5 no 90.0 0.0 0.000 21.765 21.765 14 0 yes 3.733 40 40
1 33 ASP QB 2 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 36 VAL QG 23 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.125 0 0
1 37 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 37 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 11 no 100.0 99.5 0.651 0.654 0.003 8 0 no 0.085 0 0
1 40 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 41 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 TRP QB 6 no 100.0 100.0 0.411 0.411 0.000 13 2 no 0.009 0 0
1 43 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 43 GLU QG 50 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.142 0 0
1 45 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ARG QG 20 no 100.0 0.0 0.000 0.037 0.037 6 0 no 0.247 0 0
1 46 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.015 0 0
1 50 PRO QD 19 no 100.0 99.1 1.005 1.014 0.009 6 0 no 0.141 0 0
1 50 PRO QG 29 no 100.0 99.7 2.322 2.330 0.008 5 0 no 0.109 0 0
1 51 TRP QB 18 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 52 LEU QB 4 no 100.0 100.0 5.688 5.689 0.001 15 6 no 0.041 0 0
1 52 LEU QD 9 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.189 0 0
1 54 LEU QB 25 no 100.0 100.0 0.603 0.603 0.000 6 2 no 0.000 0 0
1 54 LEU QD 1 no 100.0 100.0 12.766 12.767 0.000 17 6 no 0.049 0 0
1 55 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 56 MET QG 24 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.112 0 0
1 58 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 59 LYS QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.117 0 0
1 62 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 63 ARG QB 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 64 ARG QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 15 no 10.0 0.0 0.000 81.184 81.184 6 0 yes 7.074 40 40
1 66 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 HIS QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 LEU QD 10 no 0.0 0.0 0.000 6.485 6.485 8 0 yes 2.060 40 40
stop_
save_