Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493856 | 2kzs RC | 17018 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 58
_Stereo_assign_list.Swap_percentage 33.9
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 92.099
_Stereo_assign_list.Total_e_high_states 1023.573
_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 3 HIS QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 141 no 56.0 3.1 0.003 0.095 0.093 5 4 no 0.440 0 0
1 4 MET QG 149 no 52.0 14.0 0.016 0.111 0.095 4 4 no 0.440 0 0
1 5 GLY QA 155 no 72.0 36.3 0.073 0.203 0.129 3 1 no 0.976 0 7
1 6 LYS QB 154 yes 80.0 80.0 0.809 1.012 0.203 3 1 no 0.976 0 7
1 6 LYS QG 164 no 64.0 36.1 0.600 1.664 1.064 2 1 yes 1.796 16 16
1 7 LYS QB 109 yes 96.0 76.5 5.541 7.248 1.706 8 3 yes 1.893 16 17
1 7 LYS QD 128 no 64.0 11.5 0.005 0.047 0.041 6 3 no 0.575 0 1
1 7 LYS QE 111 no 68.0 48.7 0.089 0.182 0.094 8 5 yes 1.089 1 4
1 7 LYS QG 81 no 68.0 63.1 0.047 0.075 0.028 16 8 no 0.437 0 0
1 8 CYS QB 132 no 32.0 12.5 0.044 0.351 0.307 5 0 yes 1.395 3 8
1 9 TYR QB 40 no 48.0 7.9 0.070 0.885 0.815 25 10 yes 1.264 6 19
1 9 TYR QD 97 no 76.0 52.9 13.297 25.131 11.834 11 5 yes 3.531 55 72
1 9 TYR QE 131 no 76.0 60.8 12.683 20.876 8.192 5 0 yes 3.974 28 31
1 10 LYS QB 72 no 84.0 92.3 0.230 0.250 0.019 17 8 no 0.268 0 0
1 10 LYS QD 88 no 72.0 82.0 1.335 1.628 0.293 15 8 no 0.928 0 11
1 10 LYS QE 171 no 64.0 60.8 0.661 1.088 0.427 1 1 yes 0.953 0 16
1 10 LYS QG 42 no 88.0 13.0 0.483 3.704 3.221 25 14 yes 1.900 34 44
1 11 LEU QB 75 no 100.0 69.5 1.449 2.086 0.637 17 10 no 0.227 0 0
1 11 LEU QD 66 no 96.0 97.9 10.796 11.030 0.234 19 10 no 0.703 0 2
1 12 GLU QB 35 no 44.0 1.6 0.077 4.851 4.774 27 16 yes 2.620 26 41
1 12 GLU QG 74 no 68.0 52.4 0.463 0.884 0.420 17 10 yes 1.244 10 17
1 13 ASN QB 57 yes 100.0 98.7 0.783 0.793 0.010 21 10 no 0.107 0 0
1 13 ASN QD 9 no 100.0 97.9 3.107 3.175 0.068 63 22 no 0.530 0 1
1 14 GLU QB 68 yes 100.0 82.6 1.883 2.280 0.397 19 12 yes 0.677 0 17
1 14 GLU QG 73 no 68.0 61.9 2.891 4.667 1.777 17 9 yes 1.332 28 71
1 15 LYS QB 125 no 60.0 75.7 0.207 0.274 0.067 6 2 no 0.332 0 0
1 15 LYS QD 169 yes 100.0 98.5 0.609 0.618 0.009 1 0 no 0.263 0 0
1 15 LYS QE 166 no 48.0 26.3 0.132 0.500 0.368 2 2 yes 1.458 4 4
1 15 LYS QG 83 no 56.0 38.7 0.300 0.775 0.475 16 9 yes 0.794 0 14
1 16 LEU QB 29 yes 100.0 99.7 3.493 3.502 0.009 30 15 no 0.111 0 0
1 16 LEU QD 13 no 100.0 97.3 44.760 45.993 1.233 52 35 yes 1.610 5 5
1 17 PHE QB 139 yes 100.0 100.0 0.424 0.424 0.000 5 3 no 0.000 0 0
1 17 PHE QD 96 no 100.0 98.3 21.807 22.187 0.380 11 5 no 0.407 0 0
1 17 PHE QE 163 no 100.0 98.6 3.411 3.460 0.049 2 1 no 0.280 0 0
1 18 GLU QB 162 yes 100.0 100.0 0.853 0.853 0.000 2 1 no 0.043 0 0
1 18 GLU QG 70 no 88.0 43.7 0.395 0.906 0.510 17 5 no 0.928 0 3
1 19 GLU QB 39 yes 100.0 98.4 2.557 2.598 0.041 26 19 no 0.210 0 0
1 19 GLU QG 51 yes 100.0 72.2 1.093 1.513 0.420 22 14 yes 0.876 0 13
1 20 PHE QB 134 no 100.0 98.6 1.102 1.118 0.016 5 1 no 0.128 0 0
1 20 PHE QD 101 no 100.0 99.4 41.838 42.107 0.269 10 6 no 0.378 0 0
1 20 PHE QE 120 no 100.0 99.5 16.901 16.985 0.084 7 6 no 0.230 0 0
1 21 LEU QB 34 yes 100.0 39.2 2.136 5.443 3.307 27 14 no 0.378 0 0
1 21 LEU QD 5 no 100.0 94.5 35.892 37.992 2.100 75 45 no 0.345 0 0
1 22 GLU QB 161 yes 88.0 92.9 0.499 0.537 0.038 2 1 no 0.567 0 3
1 22 GLU QG 105 yes 88.0 89.0 8.022 9.013 0.991 9 5 no 0.884 0 9
1 23 LEU QB 133 no 100.0 100.0 0.558 0.558 0.000 5 1 no 0.000 0 0
1 23 LEU QD 12 no 96.0 84.8 13.779 16.252 2.473 57 32 yes 1.488 2 8
1 24 CYS QB 15 yes 100.0 90.1 1.916 2.126 0.210 45 29 no 0.288 0 0
1 25 LYS QB 127 yes 100.0 97.1 0.654 0.673 0.020 6 3 no 0.160 0 0
1 25 LYS QD 106 no 100.0 76.4 0.071 0.093 0.022 9 7 no 0.313 0 0
1 25 LYS QE 31 yes 96.0 29.8 0.313 1.050 0.738 29 23 no 0.277 0 0
1 25 LYS QG 59 no 92.0 51.1 0.008 0.015 0.007 21 14 no 0.166 0 0
1 26 MET QB 86 yes 100.0 76.7 6.206 8.094 1.887 15 7 no 0.211 0 0
1 26 MET QG 69 no 100.0 97.4 0.359 0.369 0.010 17 5 no 0.115 0 0
1 27 GLN QB 85 no 100.0 99.1 1.913 1.930 0.017 15 7 no 0.148 0 0
1 27 GLN QE 19 no 100.0 91.9 2.081 2.264 0.183 36 20 no 0.293 0 0
1 27 GLN QG 110 yes 100.0 98.4 1.894 1.925 0.031 8 5 no 0.047 0 0
1 30 ASP QB 130 yes 80.0 73.9 0.226 0.306 0.080 5 0 no 0.525 0 1
1 31 HIS QB 47 no 100.0 80.2 0.201 0.251 0.050 22 6 no 0.197 0 0
1 32 PRO QB 98 no 100.0 78.6 0.231 0.294 0.063 11 6 no 0.305 0 0
1 32 PRO QD 61 no 92.0 85.1 0.525 0.617 0.092 20 8 no 0.411 0 0
1 32 PRO QG 153 yes 100.0 100.0 0.217 0.217 0.000 3 1 no 0.045 0 0
1 33 GLU QB 94 yes 100.0 80.4 0.269 0.334 0.066 13 7 no 0.288 0 0
1 33 GLU QG 93 no 72.0 80.9 0.598 0.740 0.142 13 6 yes 1.546 1 9
1 34 VAL QG 7 no 100.0 98.2 27.058 27.566 0.508 69 33 yes 1.279 1 9
1 35 VAL QG 8 no 100.0 94.0 46.335 49.301 2.966 66 43 yes 0.846 0 24
1 36 PRO QB 87 no 100.0 98.8 0.730 0.739 0.009 15 8 no 0.196 0 0
1 36 PRO QD 27 yes 100.0 85.1 1.805 2.120 0.315 30 13 no 0.153 0 0
1 36 PRO QG 67 yes 100.0 92.4 0.868 0.939 0.072 19 11 no 0.196 0 0
1 37 PHE QB 56 no 100.0 96.0 4.001 4.166 0.165 21 9 no 0.437 0 0
1 37 PHE QD 144 no 100.0 98.8 9.435 9.554 0.118 4 1 no 0.437 0 0
1 37 PHE QE 170 no 92.0 100.0 1.294 1.294 0.000 1 1 no 0.000 0 0
1 38 LEU QB 23 yes 100.0 83.7 0.206 0.247 0.040 35 16 no 0.288 0 0
1 38 LEU QD 3 no 100.0 98.1 15.735 16.034 0.299 79 41 no 0.291 0 0
1 39 TYR QB 71 no 100.0 97.7 4.789 4.901 0.112 17 7 no 0.313 0 0
1 39 TYR QD 126 no 100.0 95.5 20.303 21.262 0.959 6 3 no 0.313 0 0
1 39 TYR QE 157 no 100.0 99.4 17.179 17.289 0.109 3 2 no 0.320 0 0
1 40 ASN QB 32 yes 96.0 66.4 0.855 1.288 0.433 27 12 yes 1.652 2 4
1 40 ASN QD 38 no 100.0 95.5 2.501 2.620 0.118 26 13 no 0.691 0 2
1 41 ARG QB 26 no 92.0 83.4 0.039 0.047 0.008 31 18 no 0.223 0 0
1 41 ARG QD 16 no 92.0 83.3 0.664 0.798 0.133 39 24 no 0.691 0 3
1 41 ARG QG 52 no 100.0 79.2 0.356 0.449 0.093 22 15 no 0.143 0 0
1 42 GLN QB 20 yes 100.0 52.1 0.985 1.892 0.907 36 21 yes 1.098 5 27
1 42 GLN QE 82 no 96.0 70.7 0.235 0.333 0.098 16 9 no 0.156 0 0
1 42 GLN QG 45 yes 92.0 78.2 0.637 0.815 0.178 23 13 no 0.913 0 3
1 43 GLN QB 138 yes 100.0 97.8 1.095 1.120 0.025 5 3 no 0.190 0 0
1 43 GLN QE 63 no 100.0 88.7 2.988 3.367 0.379 20 10 no 0.222 0 0
1 43 GLN QG 99 yes 100.0 73.1 2.160 2.955 0.796 10 5 no 0.460 0 0
1 44 ARG QB 79 yes 88.0 55.2 1.904 3.446 1.543 16 5 yes 1.387 6 6
1 44 ARG QD 140 yes 80.0 68.7 1.284 1.869 0.585 5 4 yes 1.032 1 10
1 44 ARG QG 136 yes 88.0 74.6 0.354 0.475 0.121 5 2 yes 1.170 1 3
1 46 HIS QB 60 no 100.0 98.9 4.593 4.642 0.049 20 3 no 0.309 0 0
1 48 LEU QB 77 no 100.0 21.1 0.124 0.586 0.462 16 3 no 0.506 0 3
1 48 LEU QD 76 no 96.0 94.7 9.116 9.628 0.512 16 2 yes 1.634 2 4
1 49 PHE QB 49 no 100.0 91.3 0.070 0.076 0.007 22 8 no 0.332 0 0
1 49 PHE QD 129 no 100.0 98.9 2.808 2.840 0.032 6 4 no 0.172 0 0
1 49 PHE QE 147 no 100.0 100.0 2.662 2.662 0.000 4 2 no 0.000 0 0
1 50 LEU QB 65 yes 100.0 79.5 0.205 0.258 0.053 19 10 no 0.240 0 0
1 50 LEU QD 11 no 100.0 96.3 26.854 27.897 1.043 57 27 no 0.550 0 1
1 52 SER QB 121 no 64.0 63.5 0.240 0.378 0.138 6 0 no 0.860 0 12
1 54 GLU QB 37 yes 100.0 87.4 1.241 1.420 0.179 26 11 no 0.286 0 0
1 54 GLU QG 108 yes 76.0 81.4 1.548 1.903 0.355 8 2 yes 1.089 4 11
1 55 PHE QB 58 no 64.0 37.9 0.027 0.071 0.044 21 11 no 0.314 0 0
1 55 PHE QD 107 no 100.0 99.8 17.343 17.380 0.037 8 2 no 0.187 0 0
1 55 PHE QE 137 no 100.0 99.6 11.028 11.072 0.044 5 3 no 0.245 0 0
1 56 CYS QB 28 yes 100.0 74.4 2.305 3.099 0.794 30 14 yes 1.806 8 12
1 57 ASN QB 46 yes 100.0 94.0 0.950 1.010 0.060 22 5 no 0.286 0 0
1 57 ASN QD 64 no 100.0 99.9 3.070 3.074 0.004 19 7 no 0.340 0 0
1 58 ILE QG 112 yes 100.0 99.5 0.689 0.693 0.003 7 1 no 0.087 0 0
1 59 LEU QB 33 no 100.0 92.0 1.074 1.168 0.094 27 13 no 0.276 0 0
1 59 LEU QD 1 no 100.0 98.2 21.647 22.033 0.386 90 49 no 0.245 0 0
1 60 SER QB 124 no 60.0 34.0 0.474 1.392 0.918 6 2 yes 1.178 21 34
1 61 ARG QB 123 yes 100.0 99.5 0.588 0.591 0.003 6 2 no 0.075 0 0
1 61 ARG QD 135 no 60.0 8.6 0.003 0.035 0.032 5 2 no 0.408 0 0
1 61 ARG QG 90 no 68.0 10.0 0.036 0.362 0.326 14 6 no 0.705 0 11
1 62 VAL QG 6 no 100.0 94.9 23.613 24.889 1.276 72 41 no 0.414 0 0
1 63 LEU QB 122 yes 100.0 99.2 3.422 3.450 0.028 6 1 no 0.215 0 0
1 63 LEU QD 25 no 100.0 96.2 8.396 8.727 0.331 32 19 no 0.220 0 0
1 64 SER QB 151 yes 76.0 59.5 0.749 1.259 0.510 3 0 yes 1.552 6 12
1 65 ARG QB 48 no 100.0 97.6 0.376 0.385 0.009 22 7 no 0.285 0 0
1 65 ARG QD 80 yes 84.0 89.2 0.366 0.411 0.044 16 6 no 0.349 0 0
1 65 ARG QG 159 no 100.0 100.0 0.230 0.230 0.000 2 0 no 0.000 0 0
1 67 ARG QB 143 yes 92.0 82.4 0.525 0.637 0.112 4 1 no 0.257 0 0
1 67 ARG QD 119 no 44.0 27.2 0.261 0.962 0.701 7 5 yes 1.286 3 16
1 67 ARG QG 84 no 100.0 70.0 0.275 0.392 0.118 16 10 no 0.391 0 0
1 68 SER QB 102 no 96.0 94.7 1.698 1.793 0.094 9 1 no 0.788 0 4
1 69 ARG QB 104 no 100.0 99.8 0.572 0.573 0.001 9 4 no 0.117 0 0
1 69 ARG QD 91 yes 100.0 98.6 2.490 2.524 0.034 14 7 no 0.346 0 0
1 69 ARG QG 92 no 92.0 97.0 2.368 2.442 0.074 14 8 no 0.776 0 2
1 70 PRO QB 89 yes 100.0 91.1 0.989 1.085 0.096 15 10 no 0.301 0 0
1 70 PRO QD 41 yes 100.0 58.2 1.587 2.724 1.137 25 12 no 0.221 0 0
1 70 PRO QG 100 yes 100.0 95.4 0.471 0.494 0.023 10 6 no 0.191 0 0
1 72 LYS QB 95 no 100.0 69.1 1.615 2.336 0.721 11 3 yes 0.854 0 28
1 72 LYS QD 146 no 72.0 79.3 1.366 1.723 0.356 4 2 yes 1.104 23 40
1 72 LYS QE 158 yes 96.0 81.6 0.113 0.139 0.025 3 3 no 0.473 0 0
1 72 LYS QG 44 no 100.0 88.5 0.795 0.898 0.103 23 9 no 0.473 0 0
1 73 LEU QB 36 yes 100.0 52.6 0.437 0.830 0.393 26 8 no 0.199 0 0
1 73 LEU QD 2 no 100.0 87.3 53.887 61.744 7.857 84 44 no 0.864 0 8
1 74 TYR QB 78 no 80.0 87.3 0.327 0.375 0.048 16 4 no 0.358 0 0
1 74 TYR QD 116 no 100.0 99.6 19.912 19.987 0.076 7 2 no 0.358 0 0
1 74 TYR QE 118 no 100.0 99.8 42.649 42.755 0.106 7 4 no 0.289 0 0
1 75 VAL QG 18 no 100.0 99.1 39.598 39.968 0.370 37 15 no 0.530 0 1
1 76 TYR QB 17 no 100.0 76.4 0.956 1.251 0.295 37 12 no 0.349 0 0
1 76 TYR QD 103 yes 100.0 99.7 23.627 23.699 0.072 9 4 no 0.279 0 0
1 76 TYR QE 115 yes 100.0 98.7 34.302 34.760 0.458 7 2 no 0.348 0 0
1 77 ILE QG 21 yes 92.0 43.9 0.310 0.706 0.396 35 12 no 0.288 0 0
1 78 ASN QB 114 yes 100.0 99.9 3.599 3.601 0.002 7 2 no 0.091 0 0
1 78 ASN QD 30 yes 100.0 98.2 5.438 5.539 0.101 29 8 no 0.210 0 0
1 79 GLU QB 43 yes 100.0 96.8 1.486 1.536 0.050 24 8 no 0.234 0 0
1 79 GLU QG 62 no 64.0 6.7 0.055 0.816 0.761 20 10 yes 0.710 0 28
1 80 LEU QB 55 no 100.0 100.0 2.412 2.412 0.000 21 8 no 0.022 0 0
1 80 LEU QD 10 no 100.0 99.4 40.071 40.317 0.245 62 35 no 0.281 0 0
1 81 CYS QB 22 no 72.0 49.9 0.430 0.862 0.431 35 15 yes 1.080 4 19
1 83 VAL QG 14 no 100.0 98.5 24.301 24.679 0.378 48 16 no 0.697 0 11
1 84 LEU QB 24 yes 100.0 99.5 2.635 2.648 0.013 33 16 no 0.166 0 0
1 84 LEU QD 4 no 100.0 97.6 26.130 26.766 0.635 75 43 no 0.620 0 2
1 85 LYS QB 54 no 100.0 61.9 1.964 3.175 1.211 21 8 yes 1.187 15 17
1 85 LYS QD 145 yes 84.0 78.0 1.496 1.919 0.423 4 2 yes 1.386 2 8
1 85 LYS QE 148 no 60.0 74.4 0.884 1.189 0.305 4 3 yes 1.132 3 14
1 85 LYS QG 152 yes 92.0 83.5 0.808 0.968 0.160 3 1 yes 1.166 2 3
1 87 HIS QB 50 no 100.0 98.7 0.727 0.736 0.009 22 9 no 0.160 0 0
1 88 SER QB 53 no 52.0 9.7 0.067 0.690 0.623 21 5 yes 1.671 3 14
1 90 LYS QB 113 no 96.0 94.3 0.000 0.000 0.000 7 2 no 0.060 0 0
1 91 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 LYS QG 165 no 52.0 36.4 0.269 0.739 0.470 2 2 no 0.302 0 0
1 92 LYS QB 117 no 76.0 3.1 0.007 0.233 0.226 7 4 no 0.612 0 15
1 92 LYS QG 156 no 48.0 13.1 0.029 0.223 0.194 3 2 no 0.612 0 15
1 93 LEU QB 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 LEU QD 150 no 80.0 43.3 0.002 0.005 0.003 3 0 no 0.320 0 0
1 94 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_