Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
588403 | 2mzy RC | 25508 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 0.084
_Stereo_assign_list.Total_e_high_states 65.273
_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 1 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 3 ARG QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 3 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 4 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 2 no 100.0 100.0 6.397 6.400 0.002 25 6 no 0.090 0 0
1 6 HIS QB 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
1 7 CYS QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 LEU QB 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.082 0 0
1 10 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.014 0 0
1 12 LYS QB 78 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.353 0 0
1 13 GLU QB 58 no 100.0 100.0 1.776 1.776 0.000 4 0 no 0.042 0 0
1 15 GLU QG 38 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 16 GLY QA 8 no 100.0 100.0 2.115 2.116 0.000 13 4 no 0.053 0 0
1 17 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 17 LEU QD 14 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.136 0 0
1 21 PRO QD 24 no 100.0 99.9 3.624 3.627 0.003 8 0 no 0.216 0 0
1 21 PRO QG 29 no 100.0 99.4 1.075 1.081 0.006 7 1 no 0.163 0 0
1 24 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 22 12 no 0.155 0 0
1 27 GLY QA 4 no 100.0 99.7 0.719 0.721 0.002 21 5 no 0.155 0 0
1 29 ARG QB 19 no 100.0 100.0 0.924 0.924 0.000 9 2 no 0.003 0 0
1 29 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 ARG QG 36 no 100.0 100.0 3.982 3.983 0.001 6 0 no 0.045 0 0
1 30 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.149 0 0
1 31 TYR QB 18 no 100.0 100.0 1.864 1.864 0.000 9 0 no 0.041 0 0
1 33 SER QB 22 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.081 0 0
1 35 SER QB 17 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.091 0 0
1 37 GLN QB 28 no 100.0 100.0 1.459 1.459 0.000 7 0 no 0.007 0 0
1 37 GLN QE 46 no 100.0 100.0 1.608 1.608 0.000 5 3 no 0.000 0 0
1 37 GLN QG 20 no 100.0 100.0 1.596 1.596 0.000 9 3 no 0.004 0 0
1 39 TRP QB 13 no 100.0 100.0 1.227 1.227 0.000 10 2 no 0.014 0 0
1 40 GLN QB 35 no 100.0 100.0 0.741 0.741 0.000 6 0 no 0.016 0 0
1 40 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 41 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 42 TRP QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 43 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 45 GLN QB 84 no 100.0 100.0 0.575 0.575 0.000 1 0 no 0.000 0 0
1 45 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 45 GLN QG 34 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.145 0 0
1 46 GLN QB 9 no 100.0 100.0 1.647 1.647 0.000 12 0 no 0.032 0 0
1 46 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 MET QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QB 6 no 100.0 100.0 2.190 2.190 0.000 13 1 no 0.030 0 0
1 49 LEU QD 39 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.181 0 0
1 50 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ASN QB 25 no 100.0 100.0 3.622 3.622 0.000 8 2 no 0.019 0 0
1 51 ASN QD 10 no 100.0 100.0 2.190 2.190 0.000 12 2 no 0.024 0 0
1 53 ASN QB 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 ASN QD 7 no 100.0 100.0 1.755 1.755 0.000 13 4 no 0.009 0 0
1 55 LEU QB 11 no 100.0 100.0 0.526 0.526 0.000 11 3 no 0.005 0 0
1 55 LEU QD 1 no 100.0 100.0 9.447 9.447 0.000 39 12 no 0.037 0 0
1 56 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QD 21 no 100.0 100.0 1.200 1.200 0.000 8 0 no 0.015 0 0
1 57 MET QB 33 no 100.0 99.5 1.036 1.041 0.005 6 0 no 0.127 0 0
1 57 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 60 PRO QB 63 no 100.0 100.0 0.479 0.479 0.000 3 0 no 0.012 0 0
1 60 PRO QG 70 no 100.0 100.0 2.405 2.405 0.000 2 0 no 0.018 0 0
1 61 ARG QB 45 no 100.0 100.0 2.753 2.753 0.000 5 1 no 0.005 0 0
1 61 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 65 TYR QB 44 no 100.0 100.0 0.887 0.887 0.000 5 1 no 0.000 0 0
1 66 LEU QB 51 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.148 0 0
1 66 LEU QD 31 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.218 0 0
1 67 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 67 MET QG 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 68 LYS QB 43 no 100.0 100.0 2.162 2.162 0.000 5 0 no 0.005 0 0
1 68 LYS QG 30 no 100.0 100.0 1.992 1.993 0.001 6 0 no 0.140 0 0
1 69 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 GLU QB 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 48 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.137 0 0
1 75 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 77 GLU QB 42 no 100.0 97.7 0.384 0.393 0.009 5 0 no 0.338 0 0
1 81 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 85 TYR QB 41 no 100.0 100.0 0.832 0.832 0.000 5 0 no 0.000 0 0
1 88 PRO QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_