Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384177 | 1ka6 RC | 5212 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ka6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_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 1
_Stereo_assign_list.Total_e_low_states 0.094
_Stereo_assign_list.Total_e_high_states 453.851
_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 2 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 4 VAL QG 13 no 100.0 100.0 10.748 10.748 0.000 20 6 no 0.009 0 0
1 6 VAL QG 6 no 100.0 100.0 26.538 26.538 0.000 25 8 no 0.018 0 0
1 7 TYR QB 86 no 100.0 100.0 0.327 0.327 0.000 7 2 no 0.000 0 0
1 8 HIS QB 60 no 100.0 100.0 1.609 1.609 0.000 9 1 no 0.000 0 0
1 9 GLY QA 68 no 100.0 100.0 0.741 0.741 0.000 8 0 no 0.000 0 0
1 10 LYS QB 43 no 100.0 100.0 0.480 0.480 0.000 11 2 no 0.000 0 0
1 10 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 10 LYS QG 112 no 100.0 100.0 0.006 0.006 0.000 4 2 no 0.000 0 0
1 11 ILE QG 36 no 100.0 100.0 1.810 1.810 0.000 12 2 no 0.000 0 0
1 13 ARG QB 59 no 100.0 100.0 0.394 0.394 0.000 9 1 no 0.000 0 0
1 13 ARG QG 99 no 100.0 100.0 0.695 0.695 0.000 5 1 no 0.000 0 0
1 14 GLU QB 90 no 100.0 100.0 0.106 0.106 0.000 6 0 no 0.000 0 0
1 16 GLY QA 47 no 100.0 100.0 2.588 2.588 0.000 11 4 no 0.000 0 0
1 17 GLU QB 23 no 100.0 100.0 4.804 4.804 0.000 16 8 no 0.000 0 0
1 17 GLU QG 88 no 100.0 100.0 1.256 1.256 0.000 7 3 no 0.000 0 0
1 18 LYS QD 124 no 100.0 99.9 0.521 0.521 0.000 1 0 no 0.019 0 0
1 18 LYS QG 51 no 100.0 100.0 0.730 0.730 0.000 10 3 no 0.000 0 0
1 19 LEU QB 56 no 100.0 100.0 2.360 2.360 0.000 10 7 no 0.000 0 0
1 19 LEU QD 30 no 100.0 100.0 7.882 7.882 0.001 14 6 no 0.022 0 0
1 20 LEU QB 34 no 100.0 100.0 2.245 2.245 0.000 13 5 no 0.000 0 0
1 20 LEU QD 19 no 100.0 100.0 5.248 5.248 0.000 17 8 no 0.014 0 0
1 21 LEU QB 58 no 100.0 100.0 0.813 0.813 0.000 9 1 no 0.000 0 0
1 21 LEU QD 9 no 100.0 100.0 15.339 15.339 0.000 22 12 no 0.000 0 0
1 24 GLY QA 85 no 100.0 100.0 1.434 1.434 0.000 7 2 no 0.000 0 0
1 25 LEU QD 24 no 100.0 100.0 11.207 11.207 0.000 15 1 no 0.000 0 0
1 27 GLY QA 70 no 100.0 100.0 1.214 1.214 0.000 8 1 no 0.000 0 0
1 30 LEU QB 67 no 100.0 99.6 3.398 3.412 0.014 9 6 no 0.116 0 0
1 30 LEU QD 4 no 100.0 100.0 23.759 23.761 0.001 30 16 no 0.033 0 0
1 31 LEU QB 41 no 100.0 100.0 4.685 4.685 0.000 12 6 no 0.000 0 0
1 31 LEU QD 8 no 100.0 99.9 11.240 11.254 0.014 22 10 no 0.116 0 0
1 32 ARG QB 66 no 100.0 100.0 2.040 2.041 0.000 9 6 no 0.014 0 0
1 32 ARG QD 116 no 100.0 100.0 2.796 2.796 0.000 3 2 no 0.019 0 0
1 32 ARG QG 48 no 100.0 100.0 8.569 8.570 0.000 11 6 no 0.012 0 0
1 33 ASP QB 98 no 100.0 100.0 1.396 1.396 0.000 5 1 no 0.001 0 0
1 34 SER QB 83 no 100.0 100.0 0.912 0.912 0.000 7 1 no 0.000 0 0
1 37 VAL QG 18 no 100.0 100.0 5.382 5.382 0.000 17 6 no 0.012 0 0
1 38 PRO QB 94 no 100.0 99.6 0.078 0.078 0.000 6 2 no 0.012 0 0
1 38 PRO QD 121 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 GLY QA 114 no 100.0 100.0 0.153 0.153 0.000 3 0 no 0.000 0 0
1 40 VAL QG 5 no 100.0 100.0 22.545 22.545 0.000 29 9 no 0.000 0 0
1 41 TYR QB 55 no 100.0 100.0 2.060 2.060 0.000 10 4 no 0.000 0 0
1 42 CYS QB 29 no 100.0 100.0 5.860 5.862 0.002 14 5 no 0.041 0 0
1 43 LEU QB 26 no 100.0 100.0 2.231 2.232 0.000 15 7 no 0.009 0 0
1 43 LEU QD 12 no 100.0 100.0 16.049 16.049 0.000 20 6 no 0.017 0 0
1 44 CYS QB 45 no 100.0 100.0 2.729 2.729 0.000 11 3 no 0.000 0 0
1 45 VAL QG 10 no 100.0 100.0 9.459 9.459 0.000 21 3 no 0.011 0 0
1 46 LEU QB 33 no 100.0 100.0 5.156 5.157 0.002 13 2 no 0.040 0 0
1 46 LEU QD 7 no 100.0 100.0 14.914 14.915 0.001 22 6 no 0.029 0 0
1 47 TYR QB 54 no 100.0 100.0 3.632 3.633 0.001 10 4 no 0.020 0 0
1 48 HIS QB 95 no 100.0 100.0 0.287 0.287 0.000 5 0 no 0.009 0 0
1 49 GLY QA 93 no 100.0 100.0 1.017 1.017 0.000 6 2 no 0.000 0 0
1 50 TYR QB 108 no 100.0 100.0 1.382 1.382 0.000 4 0 no 0.005 0 0
1 51 ILE QG 89 no 100.0 100.0 3.100 3.100 0.000 6 0 no 0.007 0 0
1 52 TYR QB 64 no 100.0 99.9 0.884 0.885 0.001 9 4 no 0.024 0 0
1 54 TYR QB 97 no 100.0 100.0 0.531 0.531 0.000 5 1 no 0.013 0 0
1 55 ARG QB 22 no 100.0 100.0 4.271 4.271 0.000 16 7 no 0.000 0 0
1 55 ARG QD 117 no 100.0 100.0 0.737 0.737 0.000 3 3 no 0.000 0 0
1 55 ARG QG 40 no 100.0 100.0 2.675 2.675 0.000 12 6 no 0.000 0 0
1 56 VAL QG 3 no 100.0 100.0 29.265 29.265 0.000 30 12 no 0.000 0 0
1 57 SER QB 73 no 100.0 100.0 0.464 0.464 0.000 8 2 no 0.000 0 0
1 58 GLN QB 50 no 100.0 100.0 0.396 0.396 0.000 10 3 no 0.000 0 0
1 58 GLN QG 62 no 100.0 100.0 1.019 1.019 0.000 9 2 no 0.009 0 0
1 62 GLY QA 107 no 100.0 100.0 0.574 0.574 0.000 4 0 no 0.000 0 0
1 63 SER QB 11 no 100.0 100.0 5.611 5.611 0.000 21 6 no 0.000 0 0
1 64 TRP QB 15 no 100.0 99.9 3.499 3.501 0.002 18 4 no 0.045 0 0
1 65 SER QB 31 no 100.0 100.0 3.480 3.480 0.000 13 1 no 0.000 0 0
1 67 GLU QB 72 no 100.0 100.0 2.990 2.990 0.000 8 2 no 0.000 0 0
1 67 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 PRO QB 100 no 100.0 100.0 0.243 0.243 0.000 5 2 no 0.000 0 0
1 70 PRO QD 87 no 100.0 100.0 0.122 0.122 0.000 7 3 no 0.000 0 0
1 70 PRO QG 78 no 100.0 100.0 0.774 0.774 0.000 8 5 no 0.000 0 0
1 71 GLY QA 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 VAL QG 84 no 100.0 100.0 4.529 4.529 0.000 7 2 no 0.013 0 0
1 74 LYS QB 111 no 100.0 100.0 2.792 2.792 0.000 4 2 no 0.000 0 0
1 74 LYS QG 69 no 100.0 98.4 0.019 0.019 0.000 8 1 no 0.018 0 0
1 75 ARG QB 115 no 100.0 100.0 0.021 0.021 0.000 3 1 no 0.000 0 0
1 75 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ARG QG 63 no 100.0 100.0 1.071 1.071 0.000 9 3 no 0.000 0 0
1 76 TYR QB 53 no 100.0 100.0 5.446 5.446 0.000 10 4 no 0.000 0 0
1 77 PHE QB 37 no 100.0 100.0 1.986 1.986 0.000 12 4 no 0.000 0 0
1 78 ARG QG 74 no 100.0 100.0 2.487 2.487 0.000 8 3 no 0.000 0 0
1 79 LYS QB 52 no 100.0 100.0 1.163 1.163 0.000 10 4 no 0.006 0 0
1 79 LYS QD 92 no 100.0 99.9 1.181 1.182 0.001 6 2 no 0.029 0 0
1 80 ILE QG 27 no 100.0 100.0 0.869 0.869 0.000 14 3 no 0.011 0 0
1 81 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASN QB 82 no 100.0 100.0 1.528 1.528 0.000 7 1 no 0.000 0 0
1 83 LEU QB 35 no 100.0 100.0 0.141 0.141 0.000 13 9 no 0.000 0 0
1 83 LEU QD 1 no 100.0 100.0 22.595 22.595 0.000 39 17 no 0.008 0 0
1 84 ILE QG 57 no 100.0 100.0 1.987 1.987 0.000 9 0 no 0.000 0 0
1 87 PHE QB 42 no 100.0 100.0 3.726 3.726 0.000 11 1 no 0.000 0 0
1 88 GLN QB 123 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.037 0 0
1 88 GLN QE 105 no 100.0 100.0 0.162 0.162 0.000 4 0 no 0.000 0 0
1 88 GLN QG 25 no 100.0 100.0 2.891 2.892 0.001 15 5 no 0.019 0 0
1 89 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 LYS QG 46 no 100.0 100.0 1.169 1.169 0.000 11 4 no 0.010 0 0
1 90 PRO QB 104 no 100.0 100.0 1.303 1.303 0.000 4 0 no 0.000 0 0
1 90 PRO QD 71 no 100.0 100.0 0.391 0.391 0.000 8 2 no 0.009 0 0
1 91 ASP QB 81 no 100.0 100.0 0.308 0.308 0.000 7 1 no 0.000 0 0
1 92 GLN QB 38 no 100.0 100.0 1.352 1.352 0.000 12 5 no 0.000 0 0
1 92 GLN QE 77 no 100.0 100.0 2.271 2.271 0.000 8 5 no 0.000 0 0
1 92 GLN QG 76 no 100.0 100.0 0.143 0.143 0.000 8 5 no 0.000 0 0
1 93 GLY QA 61 no 100.0 100.0 3.244 3.245 0.000 9 2 no 0.013 0 0
1 94 ILE QG 32 no 100.0 100.0 0.958 0.958 0.000 13 2 no 0.009 0 0
1 95 VAL QG 2 no 100.0 100.0 20.140 20.141 0.000 35 11 no 0.020 0 0
1 96 ILE QG 20 no 100.0 100.0 1.877 1.877 0.000 16 6 no 0.000 0 0
1 97 PRO QB 96 no 100.0 99.9 0.121 0.121 0.000 5 1 no 0.010 0 0
1 97 PRO QD 28 no 100.0 100.0 1.781 1.782 0.000 14 5 no 0.018 0 0
1 98 LEU QB 21 no 100.0 100.0 6.527 6.527 0.000 16 7 no 0.000 0 0
1 98 LEU QD 14 no 100.0 100.0 19.139 19.139 0.000 20 7 no 0.014 0 0
1 99 GLN QB 122 no 100.0 100.0 0.530 0.530 0.000 1 0 no 0.000 0 0
1 99 GLN QE 79 no 100.0 100.0 2.863 2.863 0.000 8 6 no 0.000 0 0
1 99 GLN QG 80 no 100.0 100.0 1.443 1.443 0.000 7 1 no 0.014 0 0
1 100 TYR QB 103 no 100.0 100.0 0.069 0.069 0.000 4 0 no 0.000 0 0
1 101 PRO QB 65 no 100.0 100.0 0.919 0.919 0.000 9 5 no 0.000 0 0
1 101 PRO QD 101 no 100.0 100.0 0.387 0.387 0.000 5 3 no 0.000 0 0
1 101 PRO QG 49 no 100.0 96.1 1.189 1.238 0.049 11 7 no 0.187 0 0
1 102 VAL QG 17 no 100.0 100.0 11.112 11.112 0.000 17 5 no 0.000 0 0
1 103 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QB 75 no 100.0 100.0 0.694 0.694 0.000 8 4 no 0.000 0 0
1 104 LYS QD 44 no 100.0 100.0 2.099 2.099 0.000 11 3 no 0.018 0 0
1 104 LYS QG 110 no 100.0 100.0 0.023 0.023 0.000 4 2 no 0.000 0 0
1 105 LYS QB 113 no 100.0 100.0 0.530 0.530 0.000 3 0 no 0.000 0 0
2 4 LEU QB 16 no 100.0 99.7 0.481 0.483 0.001 18 6 no 0.035 0 0
2 4 LEU QD 39 no 100.0 100.0 2.639 2.639 0.000 12 6 no 0.000 0 0
2 6 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
stop_
save_