Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
462132 | 2e6p RC | 11229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e6p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_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 379.901
_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 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 8 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.009 0 0
1 10 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 11 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 12 LEU QB 27 no 100.0 99.9 4.329 4.334 0.005 19 10 no 0.109 0 0
1 12 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 13 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.005 0 0
1 14 PRO QB 79 no 100.0 100.0 0.986 0.986 0.000 8 2 no 0.020 0 0
1 14 PRO QD 24 no 100.0 100.0 1.086 1.086 0.000 19 3 no 0.013 0 0
1 14 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.086 0 0
1 16 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 17 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 18 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.020 0 0
1 19 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 20 LEU QB 33 no 100.0 100.0 1.654 1.654 0.000 17 6 no 0.000 0 0
1 20 LEU QD 9 no 100.0 100.0 13.973 13.973 0.000 28 10 no 0.009 0 0
1 22 PHE QB 22 no 100.0 100.0 3.285 3.285 0.000 21 9 no 0.011 0 0
1 25 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.009 0 0
1 26 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 26 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 27 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 ARG QG 44 no 100.0 100.0 3.770 3.770 0.000 13 1 no 0.031 0 0
1 28 VAL QG 2 no 100.0 100.0 51.151 51.151 0.000 49 18 no 0.019 0 0
1 29 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.051 0 0
1 30 LEU QB 16 no 100.0 100.0 1.313 1.313 0.000 23 6 no 0.005 0 0
1 30 LEU QD 3 no 100.0 100.0 21.632 21.632 0.000 44 19 no 0.002 0 0
1 32 CYS QB 14 no 100.0 100.0 2.223 2.223 0.000 25 9 no 0.003 0 0
1 33 GLU QB 18 no 100.0 100.0 2.349 2.349 0.000 22 9 no 0.010 0 0
1 33 GLU QG 21 no 100.0 100.0 2.768 2.768 0.000 21 5 no 0.034 0 0
1 34 LEU QB 28 no 100.0 100.0 2.750 2.750 0.000 18 4 no 0.002 0 0
1 34 LEU QD 7 no 100.0 100.0 21.645 21.645 0.000 36 8 no 0.014 0 0
1 35 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 36 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 37 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 38 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 40 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 40 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 43 TRP QB 39 no 100.0 100.0 1.329 1.329 0.000 16 6 no 0.002 0 0
1 44 TYR QB 32 no 100.0 100.0 5.614 5.614 0.000 17 6 no 0.009 0 0
1 45 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.004 0 0
1 45 LYS QG 17 no 100.0 100.0 0.665 0.665 0.000 23 10 no 0.008 0 0
1 46 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 47 GLY QA 99 no 100.0 99.9 1.114 1.116 0.001 5 2 no 0.111 0 0
1 48 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 49 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 49 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 49 LYS QG 48 no 0.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 50 VAL QG 6 no 100.0 100.0 19.728 19.728 0.000 38 9 no 0.006 0 0
1 51 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 52 GLU QB 63 no 100.0 100.0 0.772 0.772 0.000 9 0 no 0.027 0 0
1 53 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 54 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.037 0 0
1 55 LEU QB 66 no 100.0 100.0 1.526 1.526 0.000 9 6 no 0.000 0 0
1 55 LEU QD 8 no 100.0 100.0 31.601 31.601 0.000 29 15 no 0.009 0 0
1 56 LEU QB 29 no 100.0 100.0 1.673 1.673 0.000 18 7 no 0.007 0 0
1 56 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.024 0 0
1 57 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.026 0 0
1 59 LYS QB 43 no 100.0 100.0 1.015 1.015 0.000 13 0 no 0.004 0 0
1 59 LYS QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 59 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 60 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 61 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.034 0 0
1 62 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.039 0 0
1 63 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 63 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 64 LYS QB 38 no 100.0 100.0 1.297 1.297 0.000 16 6 no 0.023 0 0
1 64 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 LYS QG 47 no 100.0 100.0 2.739 2.739 0.000 12 4 no 0.013 0 0
1 65 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 66 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 66 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 19 no 100.0 100.0 1.062 1.062 0.000 22 10 no 0.000 0 0
1 67 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 28 14 no 0.008 0 0
1 68 ILE QG 30 no 100.0 100.0 2.753 2.753 0.000 17 0 no 0.000 0 0
1 69 LEU QB 26 no 100.0 100.0 1.963 1.963 0.000 19 8 no 0.024 0 0
1 69 LEU QD 5 no 100.0 100.0 31.894 31.894 0.000 39 13 no 0.019 0 0
1 70 PRO QB 65 no 100.0 99.9 2.598 2.600 0.002 9 2 no 0.063 0 0
1 70 PRO QD 13 no 100.0 100.0 2.984 2.984 0.000 25 7 no 0.010 0 0
1 70 PRO QG 64 no 100.0 99.4 0.329 0.331 0.002 9 2 no 0.068 0 0
1 71 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.003 0 0
1 71 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.009 0 0
1 73 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.078 0 0
1 74 VAL QG 20 no 100.0 100.0 17.304 17.304 0.000 21 3 no 0.003 0 0
1 75 GLN QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 77 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 78 GLY QA 55 no 100.0 100.0 2.204 2.204 0.000 11 6 no 0.008 0 0
1 79 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 79 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.018 0 0
1 80 PHE QB 40 no 100.0 100.0 1.526 1.526 0.000 15 4 no 0.000 0 0
1 81 GLU QB 25 no 100.0 100.0 3.301 3.301 0.000 19 4 no 0.006 0 0
1 81 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 82 CYS QB 12 no 100.0 100.0 0.707 0.707 0.000 25 4 no 0.006 0 0
1 83 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.009 0 0
1 83 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 86 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 87 VAL QG 11 no 100.0 100.0 8.934 8.934 0.000 26 8 no 0.003 0 0
1 88 SER QB 31 no 100.0 100.0 1.951 1.951 0.000 17 4 no 0.028 0 0
1 90 PHE QB 34 no 100.0 100.0 1.107 1.107 0.000 16 2 no 0.007 0 0
1 91 PHE QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 92 GLY QA 53 no 100.0 100.0 2.726 2.726 0.000 11 2 no 0.004 0 0
1 93 VAL QG 4 no 100.0 100.0 51.881 51.881 0.000 39 13 no 0.010 0 0
1 95 VAL QG 1 no 100.0 100.0 38.448 38.449 0.001 49 10 no 0.072 0 0
1 96 GLN QE 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 97 ASP QB 54 no 100.0 100.0 1.297 1.297 0.000 11 6 no 0.003 0 0
1 98 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 36 no 100.0 100.0 0.928 0.928 0.000 16 4 no 0.022 0 0
1 100 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_