Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
411530 | 2aqe RC | 6781 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2aqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 14.9
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 27.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.733
_Stereo_assign_list.Total_e_high_states 176.921
_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 4 SER QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLY QA 131 yes 80.0 48.5 0.305 0.629 0.324 3 1 no 0.277 0 0
1 6 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 ARG QG 135 no 5.0 100.0 0.012 0.012 0.000 2 0 no 0.006 0 0
1 7 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 PRO QB 95 no 35.0 4.2 0.020 0.473 0.454 8 6 no 0.346 0 0
1 10 PRO QD 77 no 35.0 12.4 0.066 0.534 0.468 10 6 yes 0.858 0 13
1 10 PRO QG 119 no 65.0 56.2 0.011 0.019 0.008 5 3 no 0.000 0 0
1 11 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 11 PRO QD 73 no 45.0 63.5 0.016 0.026 0.009 10 4 no 0.230 0 0
1 11 PRO QG 104 yes 80.0 76.5 0.143 0.187 0.044 7 4 no 0.455 0 0
1 12 LEU QB 23 no 85.0 99.9 0.157 0.157 0.000 15 3 no 0.032 0 0
1 12 LEU QD 11 no 60.0 78.6 0.273 0.347 0.074 18 5 yes 0.688 0 16
1 13 ASN QB 98 no 95.0 93.7 0.061 0.065 0.004 7 0 no 0.605 0 1
1 14 LEU QB 100 yes 80.0 94.4 0.250 0.265 0.015 7 2 no 0.394 0 0
1 14 LEU QD 6 no 95.0 89.0 7.850 8.820 0.970 22 11 yes 2.599 3 10
1 16 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 37 no 90.0 96.5 0.741 0.767 0.027 14 9 no 0.200 0 0
1 17 LEU QD 21 yes 100.0 99.7 8.267 8.291 0.024 16 8 no 0.199 0 0
1 18 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 18 PRO QD 22 no 95.0 99.2 0.004 0.004 0.000 16 11 no 0.200 0 0
1 18 PRO QG 94 no 100.0 99.9 2.420 2.422 0.002 8 5 no 0.064 0 0
1 19 GLY QA 69 no 45.0 31.9 0.027 0.084 0.057 10 2 no 0.258 0 0
1 21 GLU QB 117 no 60.0 9.0 0.026 0.293 0.267 5 2 yes 1.046 1 10
1 21 GLU QG 91 no 50.0 4.7 0.087 1.851 1.765 8 4 yes 2.332 12 14
1 22 LYS QB 90 no 95.0 89.5 0.046 0.052 0.005 8 4 no 0.033 0 0
1 22 LYS QD 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 LYS QE 133 no 70.0 45.5 0.133 0.292 0.159 3 2 no 0.903 0 5
1 22 LYS QG 93 no 65.0 47.4 1.202 2.535 1.333 8 5 no 0.858 0 5
1 23 LEU QB 32 no 15.0 100.0 0.002 0.002 0.000 14 6 no 0.000 0 0
1 23 LEU QD 4 yes 100.0 97.7 13.530 13.844 0.314 23 8 no 0.806 0 12
1 24 ASN QB 81 no 100.0 100.0 0.041 0.041 0.000 8 0 no 0.407 0 0
1 25 GLU QB 124 no 65.0 60.7 0.012 0.019 0.007 4 1 no 0.232 0 0
1 25 GLU QG 123 no 85.0 89.5 0.028 0.031 0.003 4 1 no 0.388 0 0
1 26 LYS QB 68 no 50.0 100.0 0.005 0.005 0.000 10 2 no 0.000 0 0
1 26 LYS QE 137 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LYS QG 42 no 10.0 0.3 0.000 0.003 0.003 13 4 no 0.176 0 0
1 27 GLU QB 36 no 100.0 92.5 1.293 1.397 0.104 14 8 no 0.817 0 5
1 27 GLU QG 19 no 95.0 99.3 0.085 0.086 0.001 16 5 no 0.815 0 3
1 28 LYS QB 59 no 100.0 99.9 0.729 0.729 0.001 12 6 no 0.058 0 0
1 28 LYS QD 126 no 60.0 8.1 0.011 0.129 0.119 4 3 yes 1.576 1 1
1 28 LYS QE 79 no 45.0 21.4 0.228 1.062 0.834 9 5 yes 1.485 9 14
1 28 LYS QG 61 no 50.0 8.8 0.048 0.542 0.494 12 7 yes 1.447 2 14
1 29 GLU QB 115 no 45.0 21.2 0.106 0.499 0.393 5 0 yes 1.163 1 10
1 29 GLU QG 84 no 20.0 100.0 0.019 0.019 0.000 8 2 no 0.000 0 0
1 30 LEU QB 24 no 75.0 82.6 0.536 0.650 0.113 15 5 no 0.817 0 5
1 30 LEU QD 1 no 45.0 23.9 0.429 1.795 1.366 34 13 yes 1.834 13 32
1 31 CYS QB 55 yes 100.0 100.0 0.285 0.285 0.000 12 4 no 0.013 0 0
1 32 GLN QB 58 no 40.0 96.1 0.284 0.296 0.012 12 5 no 0.000 0 0
1 32 GLN QG 60 no 50.0 71.5 0.600 0.839 0.239 12 7 yes 1.509 5 7
1 33 VAL QG 40 no 100.0 99.7 7.869 7.889 0.020 13 3 no 0.448 0 0
1 34 VAL QG 14 no 60.0 3.4 0.063 1.857 1.794 17 5 yes 1.471 16 24
1 35 ARG QB 44 no 10.0 52.5 0.031 0.059 0.028 13 7 no 0.000 0 0
1 35 ARG QD 76 no 15.0 22.8 0.000 0.000 0.000 10 6 no 0.043 0 0
1 35 ARG QG 111 no 70.0 25.6 0.060 0.236 0.175 6 4 no 0.876 0 5
1 36 LEU QB 25 no 50.0 31.1 0.106 0.343 0.236 15 6 yes 1.337 2 4
1 36 LEU QD 31 no 50.0 25.4 0.108 0.424 0.317 14 6 yes 1.783 1 8
1 37 VAL QG 49 no 70.0 78.3 3.899 4.980 1.081 12 3 yes 2.665 25 36
1 38 PRO QB 86 no 55.0 58.0 0.110 0.189 0.079 8 3 no 0.806 0 7
1 38 PRO QD 10 yes 85.0 37.7 1.517 4.020 2.503 19 13 no 0.299 0 0
1 38 PRO QG 33 no 85.0 97.7 2.213 2.265 0.052 14 7 no 0.607 0 3
1 39 GLY QA 43 no 45.0 17.0 0.487 2.861 2.374 13 7 no 0.404 0 0
1 41 TYR QB 7 no 95.0 94.4 0.931 0.985 0.055 21 4 no 0.652 0 3
1 42 LEU QB 30 no 70.0 81.5 1.133 1.391 0.258 14 6 yes 1.206 3 6
1 42 LEU QD 9 no 40.0 3.0 0.113 3.840 3.727 20 14 yes 1.892 23 50
1 43 GLU QB 107 no 80.0 99.6 0.015 0.015 0.000 6 0 no 0.531 0 1
1 43 GLU QG 138 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 44 TYR QB 39 no 70.0 87.5 1.789 2.045 0.255 13 3 yes 1.519 20 30
1 45 LYS QB 54 no 60.0 16.0 0.057 0.357 0.300 12 4 no 0.236 0 0
1 45 LYS QD 35 yes 95.0 99.8 0.266 0.267 0.001 14 8 no 0.091 0 0
1 45 LYS QE 63 no 80.0 52.6 2.404 4.570 2.167 12 9 no 0.241 0 0
1 45 LYS QG 45 yes 75.0 84.3 0.190 0.226 0.036 13 9 no 0.640 0 1
1 46 SER QB 121 no 90.0 91.7 0.015 0.016 0.001 4 0 no 0.191 0 0
1 48 LEU QB 29 no 100.0 100.0 0.417 0.417 0.000 14 4 no 0.013 0 0
1 48 LEU QD 13 yes 80.0 82.1 2.075 2.528 0.452 17 5 yes 1.267 3 11
1 49 LEU QB 65 no 70.0 99.9 0.261 0.261 0.000 11 2 no 0.054 0 0
1 49 LEU QD 57 no 65.0 50.0 2.126 4.254 2.128 12 5 yes 2.427 13 27
1 50 ASN QB 67 no 30.0 84.6 0.005 0.006 0.001 10 0 no 0.130 0 0
1 51 GLU QB 53 no 30.0 6.6 0.001 0.017 0.016 12 4 no 0.000 0 0
1 51 GLU QG 103 no 65.0 73.6 1.432 1.945 0.513 7 4 no 0.411 0 0
1 52 CYS QB 18 yes 80.0 83.5 1.387 1.661 0.274 16 5 no 0.879 0 11
1 53 HIS QB 114 no 55.0 4.4 0.006 0.148 0.142 5 0 no 0.710 0 7
1 54 LYS QB 71 no 60.0 28.5 0.381 1.335 0.954 10 3 yes 1.837 7 10
1 54 LYS QD 132 no 85.0 53.3 0.010 0.019 0.009 3 2 no 0.404 0 0
1 54 LYS QE 102 no 55.0 38.9 0.716 1.838 1.122 7 4 yes 1.589 4 18
1 54 LYS QG 89 no 65.0 38.4 0.346 0.900 0.554 8 4 yes 1.236 1 15
1 55 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 55 GLN QG 110 no 55.0 25.2 0.467 1.851 1.384 6 3 no 0.785 0 3
1 56 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 57 GLY QA 127 no 90.0 98.1 0.095 0.097 0.002 3 0 yes 1.009 1 3
1 58 LEU QB 15 yes 100.0 63.5 1.970 3.100 1.130 17 6 no 0.879 0 6
1 58 LEU QD 34 no 55.0 31.2 1.576 5.051 3.475 14 8 yes 2.693 20 31
1 59 ARG QB 20 yes 95.0 35.0 0.118 0.337 0.219 16 6 yes 1.487 2 3
1 59 ARG QD 112 no 10.0 68.8 0.006 0.009 0.003 6 6 no 0.000 0 0
1 59 ARG QG 118 no 55.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 60 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 60 LEU QD 2 no 100.0 97.1 17.093 17.606 0.513 28 12 yes 0.833 0 19
1 62 GLN QB 48 no 30.0 10.7 0.190 1.782 1.592 12 3 no 0.404 0 0
1 62 GLN QG 109 no 45.0 38.6 0.180 0.466 0.286 6 2 yes 1.008 1 4
1 64 ARG QB 51 no 40.0 99.0 0.054 0.054 0.001 12 4 no 0.104 0 0
1 64 ARG QD 74 no 50.0 11.6 0.128 1.098 0.971 10 5 yes 1.695 8 10
1 64 ARG QG 56 no 60.0 89.6 0.605 0.675 0.070 12 5 yes 1.398 6 12
1 66 LEU QB 64 no 85.0 63.6 0.002 0.003 0.001 11 2 no 0.247 0 0
1 66 LEU QD 88 no 55.0 11.9 0.107 0.893 0.786 8 4 yes 1.704 9 12
1 67 ILE QG 46 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.120 0 0
1 68 LYS QB 66 no 100.0 99.2 1.334 1.345 0.011 11 3 no 0.384 0 0
1 68 LYS QD 108 no 50.0 15.6 0.034 0.220 0.186 6 2 no 0.877 0 4
1 68 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 LYS QG 120 no 95.0 77.0 2.840 3.688 0.848 5 4 no 0.000 0 0
1 69 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 70 ASP QB 41 yes 85.0 58.6 0.324 0.553 0.229 13 4 no 0.659 0 2
1 71 VAL QG 28 yes 75.0 50.7 2.183 4.302 2.119 14 2 yes 2.533 10 12
1 72 ASN QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 LYS QB 26 no 95.0 98.5 0.980 0.995 0.015 15 7 no 0.384 0 0
1 73 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 LYS QE 96 no 65.0 10.1 0.239 2.361 2.122 8 8 no 0.581 0 2
1 73 LYS QG 12 no 95.0 81.8 2.827 3.455 0.628 18 11 yes 1.203 2 6
1 75 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 76 LYS QB 62 no 90.0 35.1 0.792 2.260 1.468 12 8 no 0.039 0 0
1 76 LYS QE 125 no 50.0 36.5 0.100 0.274 0.174 4 3 no 0.898 0 4
1 76 LYS QG 72 yes 95.0 84.4 0.230 0.272 0.043 10 4 no 0.510 0 1
1 77 ILE QG 50 no 55.0 43.3 0.130 0.299 0.170 12 4 yes 1.020 1 3
1 78 TYR QB 16 no 75.0 69.9 0.054 0.078 0.023 16 2 no 0.418 0 0
1 79 ASP QB 80 no 35.0 44.2 0.022 0.049 0.028 8 0 no 0.459 0 0
1 80 PHE QB 17 no 5.0 1.7 0.000 0.005 0.005 16 4 no 0.199 0 0
1 81 LEU QB 3 no 65.0 31.5 0.034 0.107 0.073 24 8 no 0.753 0 2
1 81 LEU QD 8 yes 95.0 93.9 6.274 6.682 0.408 20 6 yes 1.208 3 7
1 82 ILE QG 27 yes 100.0 93.5 0.962 1.028 0.066 14 2 no 0.809 0 2
1 83 ARG QB 87 yes 100.0 90.4 0.922 1.020 0.098 8 4 no 0.206 0 0
1 83 ARG QD 75 no 50.0 19.3 0.516 2.671 2.155 10 6 yes 1.576 4 13
1 83 ARG QG 78 no 70.0 75.2 0.141 0.187 0.046 9 4 no 0.206 0 0
1 84 GLU QB 70 no 15.0 100.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 84 GLU QG 47 no 5.0 43.0 0.000 0.001 0.001 12 3 no 0.093 0 0
1 85 GLY QA 105 yes 100.0 100.0 0.708 0.708 0.000 6 0 no 0.000 0 0
1 86 TYR QB 5 yes 95.0 17.6 0.839 4.761 3.922 22 7 yes 2.272 13 21
1 87 ILE QG 38 no 35.0 100.0 0.005 0.005 0.000 13 1 no 0.001 0 0
1 89 LYS QB 85 no 60.0 85.4 0.623 0.730 0.107 8 3 no 0.809 0 3
1 89 LYS QE 116 no 40.0 20.1 0.085 0.423 0.338 5 2 yes 1.057 2 9
1 89 LYS QG 99 no 60.0 55.3 0.474 0.856 0.383 7 2 no 0.939 0 12
stop_
save_