Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
502382 | 2kx2 RC | 16897 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kx2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.320
_Stereo_assign_list.Total_e_high_states 179.709
_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 VAL QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 PHE QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 4 TYR QD 83 no 100.0 100.0 1.951 1.952 0.001 3 0 no 0.054 0 0
1 5 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 78 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.140 0 0
1 6 LYS QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 30 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.117 0 0
1 8 LYS QB 77 no 100.0 100.0 0.196 0.196 0.000 4 0 no 0.000 0 0
1 8 LYS QD 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.134 0 0
1 8 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PHE QB 10 no 100.0 100.0 3.160 3.160 0.000 13 2 no 0.005 0 0
1 14 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 19 no 100.0 100.0 2.111 2.111 0.000 12 2 no 0.007 0 0
1 15 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
1 18 MET QB 29 no 100.0 100.0 0.586 0.586 0.000 10 2 no 0.000 0 0
1 18 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 49 no 100.0 100.0 2.003 2.003 0.000 7 2 no 0.000 0 0
1 20 LEU QD 1 no 100.0 100.0 4.996 4.997 0.000 22 7 no 0.017 0 0
1 22 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QD 7 no 100.0 100.0 51.267 51.267 0.000 13 1 no 0.030 0 0
1 23 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.069 0 0
1 24 ARG QB 12 no 100.0 100.0 2.506 2.506 0.000 12 0 no 0.000 0 0
1 24 ARG QD 24 no 100.0 99.9 3.958 3.960 0.003 11 0 no 0.087 0 0
1 24 ARG QG 41 no 100.0 100.0 2.584 2.584 0.000 8 1 no 0.037 0 0
1 25 TYR QB 16 no 100.0 100.0 2.162 2.163 0.001 12 1 no 0.046 0 0
1 26 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QD 70 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.172 0 0
1 31 ASP QB 40 no 100.0 99.8 1.519 1.521 0.003 8 1 no 0.226 0 0
1 32 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 GLU QB 47 no 100.0 100.0 1.441 1.441 0.000 7 1 no 0.011 0 0
1 34 LEU QB 35 no 100.0 100.0 2.120 2.120 0.000 9 1 no 0.019 0 0
1 34 LEU QD 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.135 0 0
1 36 GLU QB 34 no 100.0 100.0 3.091 3.091 0.000 9 0 no 0.012 0 0
1 36 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 37 LYS QB 25 no 100.0 98.5 1.146 1.164 0.018 11 1 no 0.154 0 0
1 37 LYS QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 22 no 100.0 100.0 1.024 1.024 0.000 12 6 no 0.057 0 0
1 38 LEU QD 3 no 100.0 99.9 3.150 3.152 0.003 16 6 no 0.065 0 0
1 39 ILE QG 54 no 100.0 100.0 2.669 2.670 0.001 6 0 no 0.057 0 0
1 40 GLU QB 33 no 100.0 99.8 0.816 0.818 0.002 9 0 no 0.083 0 0
1 40 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 39 no 100.0 100.0 1.219 1.219 0.000 8 0 no 0.035 0 0
1 41 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LEU QB 4 no 100.0 100.0 2.333 2.334 0.001 15 4 no 0.057 0 0
1 42 LEU QD 21 no 100.0 99.9 3.499 3.501 0.002 12 4 no 0.096 0 0
1 43 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 44 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 66 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.157 0 0
1 45 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 47 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 47 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 48 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 11 no 100.0 100.0 2.058 2.059 0.001 12 0 no 0.057 0 0
1 50 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 51 GLY QA 81 no 100.0 100.0 1.552 1.552 0.000 4 2 no 0.033 0 0
1 52 ASP QB 65 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 53 LEU QB 18 no 100.0 100.0 1.791 1.791 0.000 12 2 no 0.040 0 0
1 53 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.009 0 0
1 54 ILE QG 46 no 100.0 100.0 1.672 1.672 0.000 7 1 no 0.000 0 0
1 55 ILE QG 15 no 100.0 100.0 2.355 2.355 0.000 12 1 no 0.032 0 0
1 57 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 PHE QB 2 no 100.0 100.0 2.059 2.059 0.000 16 4 no 0.000 0 0
1 59 TYR QB 43 no 100.0 100.0 1.376 1.376 0.000 8 2 no 0.032 0 0
1 60 GLU QB 44 no 100.0 95.9 1.188 1.238 0.050 8 4 no 0.244 0 0
1 60 GLU QG 9 no 100.0 99.4 2.785 2.802 0.017 13 2 no 0.183 0 0
1 61 ARG QB 58 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.120 0 0
1 61 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 61 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 62 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 17 no 100.0 100.0 2.661 2.661 0.000 12 2 no 0.000 0 0
1 63 TYR QD 62 no 90.0 90.1 7.742 8.589 0.846 4 0 yes 2.524 4 4
1 64 PHE QB 117 no 100.0 99.9 0.601 0.602 0.001 1 0 no 0.122 0 0
1 64 PHE QD 116 no 90.0 92.1 2.891 3.140 0.249 1 0 yes 1.599 2 2
1 65 PRO QB 84 no 100.0 99.3 6.887 6.937 0.050 3 2 no 0.244 0 0
1 69 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 71 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 72 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 74 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 MET QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 PHE QB 45 no 100.0 100.0 1.143 1.143 0.000 7 0 no 0.000 0 0
1 79 ILE QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 36 no 100.0 100.0 1.827 1.827 0.000 9 2 no 0.000 0 0
1 81 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 ARG QG 42 no 100.0 100.0 1.970 1.970 0.000 8 2 no 0.033 0 0
1 82 GLU QB 26 no 100.0 99.9 1.612 1.614 0.001 10 0 no 0.069 0 0
1 83 GLU QB 8 no 100.0 100.0 3.733 3.734 0.000 13 2 no 0.017 0 0
1 84 ILE QG 6 no 100.0 99.8 0.998 1.000 0.002 14 5 no 0.085 0 0
1 86 MET QB 14 no 100.0 100.0 1.168 1.168 0.000 12 1 no 0.033 0 0
1 87 MET QB 13 no 100.0 100.0 1.721 1.722 0.000 12 1 no 0.071 0 0
1 87 MET QG 5 no 100.0 100.0 3.748 3.749 0.000 14 4 no 0.063 0 0
1 88 VAL QG 20 no 100.0 100.0 15.676 15.676 0.000 12 3 no 0.028 0 0
1 89 PHE QB 23 no 100.0 99.8 0.844 0.846 0.002 11 0 no 0.121 0 0
1 90 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
1 90 LEU QD 59 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.306 0 0
1 93 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 LEU QB 48 no 100.0 100.0 0.241 0.241 0.000 7 2 no 0.005 0 0
1 94 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 GLU QB 32 no 100.0 99.9 4.034 4.040 0.006 9 0 no 0.122 0 0
1 95 GLU QG 31 no 100.0 98.2 0.549 0.559 0.010 9 0 no 0.237 0 0
1 96 ASP QB 85 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.127 0 0
stop_
save_