Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
501044 | 2kyf RC | 16955 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 25.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 204.640
_Stereo_assign_list.Total_e_high_states 822.770
_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 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 2 LEU QD 19 yes 90.0 62.6 6.477 10.352 3.875 23 3 yes 2.324 28 37
1 4 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ILE QG 23 no 100.0 96.6 3.786 3.919 0.133 22 5 no 0.411 0 0
1 6 LEU QB 72 no 100.0 93.3 3.235 3.467 0.232 12 7 no 0.757 0 9
1 6 LEU QD 7 no 100.0 99.9 2.903 2.904 0.002 36 15 no 0.130 0 0
1 7 SER QB 67 no 100.0 99.6 1.447 1.453 0.006 12 2 no 0.118 0 0
1 8 PRO QB 92 no 100.0 99.7 2.175 2.181 0.006 9 0 no 0.116 0 0
1 8 PRO QD 104 no 100.0 100.0 0.392 0.392 0.000 6 0 no 0.000 0 0
1 8 PRO QG 170 no 85.0 100.0 0.146 0.146 0.000 1 0 no 0.000 0 0
1 9 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 59 no 100.0 0.0 0.000 0.060 0.060 14 4 no 0.438 0 0
1 11 ILE QG 36 no 100.0 19.6 4.281 21.792 17.512 20 10 yes 3.694 8 8
1 15 LEU QB 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LEU QD 5 no 100.0 100.0 5.078 5.078 0.000 42 13 no 0.000 0 0
1 16 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 17 ASP QB 18 no 100.0 99.8 2.106 2.110 0.005 23 0 no 0.113 0 0
1 18 CYS QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 81 no 100.0 100.0 2.100 2.100 0.000 10 3 no 0.029 0 0
1 19 GLN QE 78 no 100.0 100.0 1.710 1.710 0.000 11 5 no 0.016 0 0
1 19 GLN QG 63 no 100.0 100.0 2.420 2.420 0.000 13 2 no 0.000 0 0
1 21 PRO QB 132 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 21 PRO QD 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ASP QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 102 no 0.0 0.0 0.000 0.058 0.058 6 0 no 0.601 0 1
1 24 PHE QD 101 yes 80.0 63.2 1.189 1.882 0.692 6 0 yes 1.951 5 7
1 24 PHE QE 169 yes 85.0 70.5 0.373 0.530 0.157 1 0 yes 1.294 2 2
1 25 SER QB 45 no 90.0 61.6 2.142 3.475 1.334 17 2 yes 1.974 5 27
1 26 PRO QB 62 no 100.0 84.1 0.720 0.856 0.137 13 2 no 0.600 0 3
1 26 PRO QD 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.052 0 0
1 26 PRO QG 46 no 100.0 99.9 8.691 8.701 0.010 17 3 no 0.164 0 0
1 27 LYS QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QE 130 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.376 0 0
1 27 LYS QG 141 no 100.0 0.0 0.000 8.092 8.092 4 2 no 0.072 0 0
1 28 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 167 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.000 0 0
1 29 PHE QB 129 no 65.0 2.7 0.019 0.709 0.689 4 0 yes 0.980 0 22
1 29 PHE QD 113 no 40.0 14.4 1.701 11.773 10.072 5 0 yes 3.454 42 54
1 29 PHE QE 97 no 70.0 78.8 10.515 13.346 2.831 8 2 yes 3.068 15 15
1 30 PHE QB 8 no 100.0 94.6 12.438 13.148 0.710 33 14 yes 0.940 0 25
1 30 PHE QD 70 no 65.0 46.3 24.189 52.197 28.009 12 5 yes 5.200 50 61
1 30 PHE QE 144 no 65.0 51.4 8.951 17.400 8.449 3 0 yes 4.096 21 21
1 31 GLN QB 96 no 100.0 100.0 4.342 4.342 0.000 8 1 no 0.006 0 0
1 31 GLN QE 143 no 100.0 100.0 0.507 0.508 0.000 3 0 no 0.071 0 0
1 31 GLN QG 57 no 100.0 18.5 0.958 5.168 4.210 14 2 yes 2.664 28 38
1 32 ILE QG 39 no 100.0 97.9 4.926 5.033 0.108 18 1 no 0.314 0 0
1 33 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 GLY QA 17 no 100.0 90.3 4.308 4.769 0.461 24 14 no 0.937 0 13
1 35 MET QB 26 no 100.0 100.0 4.566 4.567 0.000 22 12 no 0.056 0 0
1 35 MET QG 25 no 100.0 99.4 2.539 2.555 0.016 22 11 no 0.344 0 0
1 36 SER QB 89 no 100.0 0.0 0.000 0.456 0.456 10 6 no 0.735 0 7
1 37 LYS QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 51 no 35.0 25.1 3.558 14.201 10.644 16 6 yes 4.698 32 85
1 37 LYS QE 139 no 100.0 0.0 0.000 0.280 0.280 4 2 no 0.937 0 9
1 37 LYS QG 85 no 100.0 99.8 0.744 0.746 0.001 10 5 no 0.000 0 0
1 38 LYS QD 84 no 100.0 100.0 4.189 4.189 0.000 10 5 no 0.000 0 0
1 38 LYS QE 55 no 100.0 100.0 1.012 1.012 0.000 15 9 no 0.027 0 0
1 38 LYS QG 44 no 100.0 99.9 2.896 2.897 0.002 18 9 no 0.130 0 0
1 41 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLN QB 47 no 100.0 100.0 1.542 1.542 0.000 17 7 no 0.000 0 0
1 42 GLN QE 22 no 100.0 99.9 1.124 1.125 0.001 23 12 no 0.085 0 0
1 42 GLN QG 127 no 100.0 0.0 0.000 0.253 0.253 4 0 no 0.741 0 9
1 43 LEU QB 60 no 100.0 100.0 2.283 2.283 0.000 14 5 no 0.078 0 0
1 43 LEU QD 3 no 100.0 98.3 9.337 9.494 0.157 65 28 no 0.571 0 3
1 44 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.052 0 0
1 44 LYS QD 126 no 100.0 0.0 0.000 0.677 0.677 4 0 yes 1.197 9 11
1 44 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 44 LYS QG 156 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.586 0 1
1 45 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 138 no 100.0 0.0 0.000 2.652 2.652 4 2 yes 1.805 14 16
1 46 ILE QG 125 no 100.0 0.0 0.000 0.043 0.043 4 0 no 0.330 0 0
1 47 PHE QB 64 no 100.0 99.8 2.821 2.828 0.007 13 4 no 0.190 0 0
1 47 PHE QD 115 no 100.0 100.0 2.986 2.986 0.000 5 1 no 0.000 0 0
1 47 PHE QE 75 no 100.0 99.7 32.450 32.558 0.109 11 3 no 0.276 0 0
1 48 ARG QB 68 no 100.0 99.9 3.558 3.560 0.002 12 3 yes 1.107 18 20
1 48 ARG QD 99 yes 95.0 51.4 1.501 2.921 1.420 8 4 yes 0.871 0 31
1 48 ARG QG 88 no 100.0 100.0 3.234 3.235 0.001 10 6 no 0.166 0 0
1 48 ARG QH1 145 no 65.0 51.6 1.050 2.035 0.984 3 2 yes 1.402 5 11
1 49 ILE QG 56 no 100.0 98.8 4.428 4.483 0.055 14 1 no 0.316 0 0
1 50 LEU QB 28 no 100.0 99.9 4.434 4.437 0.003 21 7 no 0.127 0 0
1 50 LEU QD 40 no 100.0 68.4 0.336 0.491 0.155 18 3 no 0.603 0 2
1 51 ASP QB 24 no 100.0 87.4 4.774 5.460 0.686 22 10 yes 1.432 5 7
1 52 ASN QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QD 114 no 100.0 97.5 3.927 4.029 0.102 5 1 no 0.477 0 0
1 53 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 54 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 100 no 0.0 0.0 0.000 0.040 0.040 6 0 no 0.260 0 0
1 55 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 110 no 85.0 0.0 0.000 0.204 0.204 6 2 no 0.520 0 1
1 57 PHE QB 14 no 100.0 70.5 2.746 3.894 1.148 26 15 yes 0.803 0 29
1 57 PHE QD 30 yes 100.0 98.7 59.759 60.519 0.760 21 10 yes 1.162 5 18
1 57 PHE QE 87 yes 100.0 99.4 31.870 32.052 0.182 10 6 yes 1.240 1 4
1 58 ILE QG 33 no 100.0 33.5 0.124 0.369 0.245 20 4 yes 0.577 0 13
1 59 GLU QB 69 no 100.0 98.7 0.789 0.800 0.010 12 4 no 0.162 0 0
1 59 GLU QG 48 yes 100.0 47.2 3.469 7.348 3.879 17 11 no 0.523 0 1
1 60 GLU QB 106 no 100.0 99.6 4.770 4.789 0.019 6 1 no 0.220 0 0
1 60 GLU QG 66 no 100.0 100.0 1.774 1.774 0.001 12 2 no 0.000 0 0
1 62 GLU QB 122 no 100.0 0.0 0.000 0.034 0.034 4 0 no 0.471 0 0
1 62 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 LEU QB 32 no 100.0 73.1 1.822 2.494 0.672 20 3 yes 1.039 2 19
1 63 LEU QD 4 no 100.0 97.9 7.995 8.167 0.172 57 14 no 0.686 0 7
1 64 LYS QB 54 no 100.0 97.3 5.908 6.073 0.165 15 4 no 0.670 0 3
1 64 LYS QE 71 no 70.0 0.0 0.000 7.880 7.880 12 6 yes 2.495 53 76
1 64 LYS QG 109 no 100.0 0.0 0.000 0.019 0.019 6 2 no 0.239 0 0
1 65 TYR QB 43 no 100.0 83.0 2.880 3.469 0.589 18 7 yes 1.122 2 18
1 65 TYR QD 90 no 100.0 64.0 6.184 9.663 3.479 10 7 no 0.879 0 16
1 65 TYR QE 79 no 95.0 69.7 15.634 22.428 6.793 11 6 yes 1.794 24 64
1 66 PHE QB 31 no 100.0 21.6 0.968 4.479 3.511 21 11 no 0.906 0 1
1 66 PHE QD 86 yes 95.0 91.6 8.254 9.007 0.754 10 6 yes 2.682 3 4
1 66 PHE QE 142 yes 95.0 99.1 1.549 1.563 0.014 4 4 no 0.378 0 0
1 67 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 LEU QD 6 yes 95.0 39.4 8.113 20.580 12.468 37 19 yes 1.963 94 119
1 68 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0
1 68 GLN QE 13 no 100.0 92.6 1.822 1.967 0.145 28 9 no 0.491 0 0
1 68 GLN QG 73 no 100.0 99.7 7.604 7.630 0.026 11 2 no 0.186 0 0
1 69 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 69 ARG QD 151 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.145 0 0
1 70 PHE QB 35 no 100.0 96.5 6.075 6.293 0.218 20 7 no 0.720 0 8
1 70 PHE QD 58 yes 80.0 82.3 43.189 52.505 9.315 14 4 yes 2.997 36 48
1 71 GLU QB 53 no 100.0 100.0 2.047 2.047 0.000 15 2 no 0.009 0 0
1 71 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.021 0 0
1 75 ARG QD 61 no 40.0 0.0 0.000 4.577 4.577 14 8 no 0.021 0 0
1 75 ARG QG 94 no 100.0 52.4 3.149 6.006 2.857 9 3 no 0.491 0 0
1 76 VAL QG 11 no 100.0 96.8 8.447 8.724 0.277 29 9 no 0.541 0 5
1 77 LEU QB 34 no 100.0 98.4 3.860 3.922 0.062 20 7 no 0.029 0 0
1 77 LEU QD 2 no 100.0 88.7 15.344 17.305 1.962 70 28 yes 1.012 1 13
1 80 SER QB 105 no 100.0 95.2 4.068 4.272 0.205 6 1 no 0.007 0 0
1 81 GLU QB 16 no 100.0 97.8 2.100 2.147 0.047 24 7 no 0.132 0 0
1 81 GLU QG 10 no 70.0 43.3 1.848 4.271 2.423 29 6 yes 1.587 18 41
1 83 LYS QB 41 yes 100.0 63.6 1.568 2.465 0.897 18 4 yes 0.737 0 40
1 83 LYS QD 107 no 100.0 0.0 0.000 0.632 0.632 6 2 yes 1.053 4 13
1 83 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 85 PHE QB 9 no 100.0 99.9 5.225 5.231 0.007 31 15 no 0.163 0 0
1 85 PHE QD 21 no 100.0 99.9 33.479 33.500 0.021 23 9 no 0.293 0 0
1 86 LEU QB 42 no 100.0 98.8 2.300 2.329 0.029 18 7 no 0.333 0 0
1 86 LEU QD 38 no 100.0 82.0 3.321 4.052 0.731 19 7 yes 1.257 5 20
1 90 ASP QB 50 no 5.0 0.0 0.000 0.208 0.208 16 4 no 0.652 0 3
1 91 HIS QB 91 no 100.0 70.2 3.032 4.322 1.290 9 0 yes 0.906 0 33
1 92 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 95 GLY QA 74 no 100.0 91.0 1.220 1.340 0.120 11 3 no 0.501 0 1
1 96 LYS QB 15 no 100.0 96.2 2.733 2.841 0.108 25 15 no 0.513 0 2
1 96 LYS QD 37 no 100.0 44.6 7.882 17.660 9.779 20 13 yes 2.319 40 58
1 96 LYS QE 136 no 0.0 0.0 0.000 0.174 0.174 4 2 no 0.894 0 3
1 96 LYS QG 27 no 100.0 60.8 6.055 9.965 3.909 22 13 yes 1.563 16 45
1 97 ILE QG 49 no 100.0 82.6 1.843 2.231 0.388 16 1 yes 1.175 3 8
1 98 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 101 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLU QG 65 no 100.0 61.6 1.740 2.824 1.084 12 0 yes 1.210 13 20
1 102 PHE QB 20 no 100.0 90.1 1.873 2.078 0.205 23 5 no 0.647 0 9
1 102 PHE QD 93 no 55.0 26.9 2.249 8.351 6.102 9 2 yes 2.227 36 45
1 103 GLN QB 83 no 100.0 99.4 0.981 0.986 0.006 10 4 no 0.104 0 0
1 103 GLN QE 77 no 100.0 61.0 9.168 15.020 5.852 11 5 yes 2.501 20 20
1 103 GLN QG 76 no 70.0 8.3 0.064 0.770 0.706 11 5 yes 0.971 0 20
1 104 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 MET QB 95 no 100.0 100.0 0.274 0.274 0.000 8 0 no 0.000 0 0
1 105 MET QG 52 no 100.0 99.9 4.713 4.716 0.003 15 2 no 0.092 0 0
1 106 VAL QG 1 no 100.0 99.4 31.947 32.134 0.187 72 27 no 0.710 0 2
1 107 GLN QB 82 no 100.0 100.0 2.052 2.052 0.000 10 4 no 0.016 0 0
1 107 GLN QE 12 no 100.0 99.9 3.022 3.024 0.002 29 13 no 0.113 0 0
1 107 GLN QG 29 no 100.0 89.7 3.716 4.142 0.427 21 10 no 0.710 0 5
1 108 SER QB 116 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
stop_
save_