Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
461928 | 2e7c RC | 11235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e7c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 129
_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 0.013
_Stereo_assign_list.Total_e_high_states 199.262
_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 12 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QB 75 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.123 0 0
1 16 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 17 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 17 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 18 ILE QG 73 no 100.0 100.0 0.694 0.694 0.000 6 0 no 0.000 0 0
1 20 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 21 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 PRO QD 11 no 100.0 100.0 1.234 1.234 0.000 21 8 no 0.064 0 0
1 22 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ILE QG 54 no 100.0 100.0 1.023 1.023 0.000 8 3 no 0.000 0 0
1 25 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.021 0 0
1 27 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 10 no 100.0 100.0 2.693 2.693 0.000 22 9 no 0.001 0 0
1 27 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 28 ARG QB 99 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.177 0 0
1 28 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 30 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.027 0 0
1 31 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 31 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 ARG QG 22 no 100.0 100.0 0.983 0.983 0.000 14 2 no 0.010 0 0
1 32 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.003 0 0
1 35 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ARG QB 49 no 100.0 100.0 2.822 2.822 0.000 9 2 no 0.009 0 0
1 36 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 37 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QD 104 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 37 LYS QG 35 no 100.0 100.0 0.768 0.768 0.000 12 2 no 0.004 0 0
1 38 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.042 0 0
1 39 GLY QA 26 no 100.0 100.0 4.627 4.627 0.000 14 4 no 0.004 0 0
1 40 GLU QB 34 no 100.0 100.0 0.620 0.620 0.000 12 2 no 0.006 0 0
1 40 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 42 LEU QB 14 no 100.0 100.0 1.319 1.319 0.000 19 4 no 0.010 0 0
1 42 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 43 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 15 no 100.0 100.0 1.667 1.667 0.000 19 11 no 0.012 0 0
1 44 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.001 0 0
1 45 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 100.0 27.483 27.483 0.000 40 15 no 0.025 0 0
1 47 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 47 PRO QD 40 no 100.0 100.0 1.110 1.110 0.000 11 7 no 0.001 0 0
1 47 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 GLN QB 33 no 100.0 100.0 2.252 2.252 0.000 12 2 no 0.043 0 0
1 49 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.079 0 0
1 50 GLY QA 21 no 100.0 100.0 0.444 0.444 0.000 15 2 no 0.005 0 0
1 51 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 51 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 PRO QB 107 no 100.0 99.8 0.368 0.369 0.001 3 0 no 0.036 0 0
1 53 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 37 no 100.0 100.0 2.232 2.232 0.000 12 7 no 0.023 0 0
1 54 PRO QD 43 no 100.0 100.0 0.629 0.629 0.000 10 0 no 0.003 0 0
1 54 PRO QG 36 no 100.0 100.0 1.244 1.244 0.000 12 5 no 0.001 0 0
1 55 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 5 no 100.0 100.0 21.789 21.789 0.000 30 3 no 0.002 0 0
1 57 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.015 0 0
1 60 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
1 62 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 64 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 64 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.015 0 0
1 66 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 69 ARG QG 91 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.157 0 0
1 70 VAL QG 4 no 100.0 100.0 19.198 19.198 0.000 32 8 no 0.015 0 0
1 71 HIS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.010 0 0
1 73 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 75 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PHE QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 81 PHE QB 23 no 100.0 100.0 1.683 1.683 0.000 14 4 no 0.008 0 0
1 82 PHE QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 84 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 85 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 88 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 88 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 91 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 93 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.005 0 0
1 94 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLU QG 42 no 100.0 100.0 0.715 0.715 0.000 10 0 no 0.000 0 0
1 96 LEU QB 28 no 100.0 100.0 1.354 1.354 0.000 13 4 no 0.003 0 0
1 96 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.007 0 0
1 97 SER QB 30 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.081 0 0
1 98 VAL QG 1 no 100.0 100.0 23.585 23.585 0.000 42 15 no 0.009 0 0
1 99 GLN QG 45 no 100.0 100.0 1.817 1.817 0.000 10 3 no 0.004 0 0
1 100 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 101 GLU QB 29 no 100.0 100.0 0.933 0.933 0.000 12 0 no 0.003 0 0
1 101 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ASN QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 MET QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 103 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 104 LYS QB 13 no 100.0 100.0 3.405 3.405 0.000 19 3 no 0.025 0 0
1 105 ASP QB 12 no 100.0 100.0 0.885 0.885 0.000 19 3 no 0.010 0 0
1 109 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 ARG QB 48 no 100.0 100.0 0.952 0.952 0.000 9 0 no 0.002 0 0
1 110 ARG QG 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 111 ILE QG 20 no 100.0 100.0 0.619 0.619 0.000 15 2 no 0.008 0 0
1 112 ARG QB 32 no 100.0 100.0 2.620 2.620 0.000 12 1 no 0.004 0 0
1 112 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 112 ARG QG 27 no 100.0 100.0 1.690 1.690 0.000 13 3 no 0.000 0 0
1 113 VAL QG 3 no 100.0 100.0 15.258 15.258 0.000 32 5 no 0.015 0 0
1 114 VAL QG 6 no 100.0 100.0 48.533 48.533 0.000 30 9 no 0.021 0 0
1 115 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 GLU QG 60 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.198 0 0
1 116 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_