Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
581511 | 2mrm RC | 25085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mrm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 10
_Stereo_assign_list.Total_e_low_states 0.058
_Stereo_assign_list.Total_e_high_states 25.517
_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 8 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 65 no 100.0 100.0 1.851 1.851 0.000 6 0 no 0.000 0 0
1 13 ILE QG 86 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.131 0 0
1 14 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 15 PRO QB 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.027 0 0
1 15 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 16 HIS QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 19 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 19 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 21 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 21 LEU QD 5 no 80.0 89.6 0.040 0.045 0.005 21 0 no 0.084 0 0
1 22 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 27 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 LEU QD 3 no 60.0 100.0 0.514 0.514 0.000 22 2 no 0.000 0 0
1 30 ASP QB 13 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.129 0 0
1 32 ARG QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 32 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 33 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.037 0 0
1 36 GLU QB 63 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.040 0 0
1 36 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.014 0 0
1 37 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 38 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.047 0 0
1 39 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 40 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QG 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.099 0 0
1 41 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 42 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QB 62 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.136 0 0
1 43 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 44 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.059 0 0
1 44 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 46 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 47 LEU QD 2 no 100.0 100.0 0.853 0.853 0.000 24 8 no 0.008 0 0
1 49 PRO QB 23 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.064 0 0
1 49 PRO QD 11 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 49 PRO QG 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 50 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 50 LEU QD 10 no 100.0 99.9 8.589 8.596 0.007 14 6 no 0.154 0 0
1 52 VAL QG 8 no 100.0 100.0 0.387 0.387 0.000 18 6 no 0.000 0 0
1 53 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 53 LEU QD 28 no 30.0 99.6 0.026 0.026 0.000 9 1 no 0.033 0 0
1 54 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 54 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 55 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 56 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 57 GLY QA 68 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.059 0 0
1 58 LEU QB 109 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 58 LEU QD 49 no 100.0 100.0 1.447 1.447 0.000 7 4 no 0.011 0 0
1 59 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.029 0 0
1 61 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 61 LYS QD 76 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 61 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 62 LEU QD 12 no 60.0 98.7 0.118 0.119 0.002 13 6 no 0.075 0 0
1 63 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 63 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 HIS QB 19 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.055 0 0
1 65 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 66 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 66 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 69 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 70 HIS QB 14 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.084 0 0
1 71 CYS QB 17 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.084 0 0
1 72 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 72 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 76 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 76 ARG QD 67 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.068 0 0
1 79 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.037 0 0
1 84 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 84 LEU QD 4 no 100.0 100.0 4.939 4.939 0.000 22 3 no 0.000 0 0
1 87 ILE QG 90 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 90 PRO QB 54 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.099 0 0
1 90 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 93 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 PHE QD 115 no 70.0 100.0 0.763 0.763 0.000 1 0 no 0.000 0 0
1 95 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LEU QD 66 no 50.0 100.0 0.336 0.336 0.000 6 2 no 0.000 0 0
1 96 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LEU QD 6 no 100.0 100.0 0.637 0.637 0.000 20 10 no 0.032 0 0
1 97 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.016 0 0
1 103 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 104 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 107 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 108 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 LEU QD 1 no 100.0 100.0 1.876 1.876 0.000 26 14 no 0.005 0 0
1 109 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 110 VAL QG 44 no 100.0 100.0 3.084 3.084 0.000 8 4 no 0.035 0 0
1 112 VAL QG 16 no 10.0 95.6 0.000 0.000 0.000 11 0 no 0.008 0 0
1 114 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_