NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
561558 |
2luu   |
18541 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 18.3
_Stereo_assign_list.Deassign_count 161
_Stereo_assign_list.Deassign_percentage 98.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3691.824
_Stereo_assign_list.Total_e_high_states 5576.513
_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 9 GLY QA 159 no 50.0 11.7 0.119 1.020 0.900 2 0 yes 1.150 5 10
1 11 GLU QB 158 no 80.0 50.9 1.044 2.052 1.008 2 0 yes 1.584 2 10
1 11 GLU QG 157 no 70.0 52.6 2.081 3.956 1.875 2 0 yes 2.523 8 10
1 12 PRO QB 156 yes 100.0 39.7 1.789 4.506 2.717 2 0 yes 2.394 8 9
1 12 PRO QG 140 no 100.0 34.9 9.423 26.978 17.555 4 0 yes 3.253 20 20
1 13 LYS QB 139 no 70.0 11.2 0.780 6.995 6.215 4 0 yes 2.857 12 19
1 13 LYS QG 155 no 60.0 12.9 0.945 7.307 6.362 2 0 yes 3.371 10 10
1 15 ASP QB 117 yes 80.0 11.7 0.964 8.257 7.293 6 0 yes 2.563 20 34
1 17 GLU QB 58 no 40.0 1.0 0.103 10.016 9.913 14 6 yes 2.360 50 69
1 17 GLU QG 72 no 100.0 35.0 6.552 18.730 12.179 12 6 yes 2.873 18 59
1 18 CYS QB 21 no 70.0 10.0 8.586 85.960 77.374 24 6 yes 3.795 103 115
1 19 SER QB 138 yes 80.0 23.0 0.853 3.703 2.850 4 0 yes 2.477 14 16
1 20 GLU QB 88 no 50.0 0.3 0.030 10.620 10.590 10 2 yes 2.862 21 48
1 20 GLU QG 99 no 50.0 6.2 1.200 19.415 18.215 8 2 yes 3.735 24 34
1 21 TRP QB 7 no 30.0 0.0 0.000 56.831 56.831 44 8 yes 2.790 145 201
1 22 GLN QB 54 no 100.0 24.6 6.446 26.226 19.780 14 4 yes 2.919 40 60
1 22 GLN QE 126 no 100.0 14.5 1.677 11.569 9.892 6 6 yes 2.233 20 20
1 22 GLN QG 45 no 100.0 40.3 19.709 48.940 29.232 16 6 yes 3.653 55 68
1 23 TYR QB 71 yes 100.0 38.6 10.698 27.685 16.987 12 6 yes 2.709 29 60
1 23 TYR QD 12 no 100.0 70.4 173.502 246.514 73.011 32 14 yes 4.239 103 136
1 23 TYR QE 16 no 100.0 75.3 166.467 221.032 54.565 28 16 yes 3.714 80 108
1 24 GLY QA 95 no 30.0 0.0 0.000 2.714 2.714 8 0 yes 1.147 10 40
1 25 LYS QB 92 no 100.0 25.6 9.439 36.912 27.473 10 6 yes 3.194 30 40
1 25 LYS QD 102 no 90.0 12.3 1.531 12.454 10.922 8 6 yes 2.794 19 21
1 25 LYS QE 164 no 100.0 89.3 7.553 8.456 0.903 2 2 yes 0.951 0 10
1 25 LYS QG 77 no 100.0 37.6 5.905 15.724 9.819 12 8 yes 2.000 32 60
1 26 CYS QB 87 yes 100.0 24.3 3.101 12.762 9.661 10 2 yes 1.994 25 50
1 27 VAL QG 6 no 100.0 59.9 133.856 223.510 89.654 46 26 yes 3.397 160 180
1 28 PRO QB 8 yes 100.0 7.6 6.557 85.951 79.393 36 22 yes 4.632 98 120
1 28 PRO QD 19 no 100.0 13.8 6.086 43.947 37.861 26 24 yes 2.325 30 48
1 28 PRO QG 5 no 100.0 10.2 11.512 112.991 101.479 48 30 yes 3.759 175 239
1 29 ASN QB 83 yes 80.0 13.1 1.214 9.256 8.041 10 0 yes 2.670 23 49
1 30 SER QB 116 no 60.0 4.0 0.338 8.373 8.035 6 0 yes 2.868 17 30
1 31 GLY QA 64 no 60.0 0.0 0.000 17.925 17.925 12 0 yes 3.701 38 51
1 32 ASP QB 115 no 70.0 24.2 1.254 5.189 3.935 6 0 yes 2.179 15 26
1 33 CYS QB 14 yes 90.0 2.1 1.450 69.439 67.988 30 12 yes 3.818 80 110
1 34 GLY QA 82 yes 100.0 43.8 6.059 13.826 7.766 10 0 yes 2.511 30 40
1 35 ASN QB 67 no 100.0 37.7 17.527 46.478 28.951 12 2 yes 3.709 38 50
1 35 ASN QD 163 no 100.0 77.2 2.616 3.390 0.774 2 2 no 0.706 0 2
1 36 GLY QA 24 yes 100.0 14.2 4.825 33.882 29.057 22 4 yes 3.588 56 83
1 37 ILE QG 23 no 70.0 11.4 1.338 11.762 10.424 22 0 yes 3.260 29 74
1 38 ARG QB 37 no 90.0 6.3 4.000 63.604 59.604 18 4 yes 3.892 70 88
1 38 ARG QD 93 no 100.0 47.0 24.258 51.612 27.354 10 8 yes 3.552 31 32
1 38 ARG QG 42 yes 90.0 12.9 5.587 43.471 37.884 16 4 yes 4.072 67 72
1 39 GLU QB 29 no 30.0 2.6 1.212 46.297 45.085 20 6 yes 3.360 58 85
1 39 GLU QG 11 no 60.0 7.1 6.190 86.952 80.762 32 6 yes 3.707 138 147
1 42 CYS QB 63 yes 100.0 36.7 7.754 21.156 13.402 12 0 yes 2.694 49 60
1 43 ASN QB 66 no 100.0 43.0 15.208 35.398 20.190 12 2 yes 3.418 56 59
1 43 ASN QD 125 no 60.0 31.1 4.119 13.239 9.120 6 6 yes 2.039 24 28
1 44 GLU QB 70 no 100.0 12.3 1.731 14.018 12.287 12 6 yes 2.864 30 30
1 44 GLU QG 57 no 100.0 49.2 16.539 33.639 17.100 14 6 yes 3.215 20 45
1 45 GLN QB 30 no 100.0 22.1 10.967 49.694 38.728 20 8 yes 3.778 76 96
1 45 GLN QE 76 no 70.0 1.4 0.365 26.693 26.327 12 8 yes 3.557 36 44
1 45 GLN QG 39 no 60.0 9.5 2.275 24.045 21.770 18 10 yes 3.283 43 68
1 47 LYS QB 41 no 100.0 41.9 24.495 58.528 34.033 16 2 yes 3.689 58 78
1 47 LYS QD 48 no 80.0 29.5 7.302 24.716 17.414 16 14 yes 3.689 48 67
1 47 LYS QE 62 no 70.0 9.4 1.416 15.123 13.707 14 10 yes 2.573 20 54
1 47 LYS QG 80 yes 90.0 39.9 3.643 9.125 5.481 12 10 yes 1.349 6 42
1 48 LYS QB 114 no 70.0 23.7 1.504 6.335 4.831 6 0 yes 2.924 18 21
1 48 LYS QD 86 no 80.0 34.8 8.107 23.270 15.163 10 2 yes 3.200 29 47
1 48 LYS QE 142 no 50.0 10.8 0.509 4.718 4.209 4 2 yes 2.482 8 16
1 48 LYS QG 137 no 70.0 8.8 0.654 7.455 6.801 4 0 yes 3.174 13 14
1 50 LYS QB 113 yes 90.0 14.4 1.679 11.661 9.981 6 0 yes 3.281 28 30
1 50 LYS QD 136 no 60.0 10.6 1.210 11.358 10.148 4 0 yes 3.758 15 19
1 50 LYS QE 135 no 90.0 36.3 5.999 16.516 10.518 4 0 yes 3.684 17 20
1 50 LYS QG 112 no 60.0 17.7 2.563 14.464 11.901 6 0 yes 3.117 26 28
1 51 CYS QB 134 no 60.0 17.9 0.674 3.766 3.092 4 0 yes 2.216 5 18
1 52 LYS QB 133 no 80.0 6.2 1.280 20.800 19.520 4 0 yes 3.731 20 20
1 52 LYS QD 124 no 100.0 54.7 12.267 22.426 10.159 6 4 yes 1.672 20 29
1 52 LYS QG 132 no 100.0 61.3 17.071 27.864 10.793 4 0 yes 3.041 20 20
1 53 VAL QG 3 no 100.0 26.9 55.217 205.039 149.823 76 42 yes 3.377 259 299
1 54 PRO QB 91 no 100.0 47.9 4.969 10.370 5.400 10 6 yes 1.089 20 40
1 54 PRO QD 60 no 100.0 45.9 9.510 20.727 11.217 14 8 yes 1.802 50 60
1 54 PRO QG 101 yes 100.0 14.0 1.463 10.449 8.986 8 6 yes 2.655 10 10
1 56 ASN QB 120 yes 100.0 24.1 2.058 8.546 6.488 6 2 yes 2.800 14 25
1 56 ASN QD 162 no 100.0 81.1 2.636 3.250 0.614 2 2 no 0.683 0 2
1 57 TRP QB 51 no 70.0 4.1 0.696 16.842 16.146 14 0 yes 2.810 50 66
1 58 LYS QB 90 no 70.0 24.9 1.762 7.082 5.321 10 6 yes 1.571 9 21
1 58 LYS QD 141 no 60.0 18.0 2.451 13.588 11.136 4 2 yes 3.702 10 16
1 58 LYS QE 143 no 80.0 46.4 2.260 4.872 2.612 4 4 no 0.868 0 2
1 58 LYS QG 40 yes 90.0 26.4 5.076 19.235 14.159 18 12 yes 3.035 39 69
1 59 LYS QB 111 no 60.0 7.2 0.486 6.723 6.236 6 0 yes 2.844 17 28
1 59 LYS QD 131 no 80.0 27.1 6.474 23.878 17.404 4 0 yes 3.702 19 19
1 59 LYS QG 130 no 50.0 15.5 1.929 12.436 10.507 4 0 yes 3.427 15 19
1 60 ASP QB 98 no 60.0 6.6 1.586 24.045 22.459 8 2 yes 3.619 28 39
1 61 PHE QB 56 no 60.0 8.3 1.232 14.809 13.577 14 6 yes 2.752 42 68
1 61 PHE QD 75 no 60.0 29.4 11.943 40.581 28.638 12 8 yes 6.347 31 61
1 62 GLY QA 110 yes 100.0 58.4 6.705 11.481 4.776 6 0 yes 2.396 17 23
1 64 ASP QB 97 no 100.0 31.3 4.732 15.126 10.394 8 2 yes 2.257 35 40
1 65 CYS QB 18 no 90.0 2.9 1.756 60.431 58.675 26 14 yes 3.001 78 110
1 66 LYS QB 109 no 70.0 24.2 2.622 10.848 8.226 6 0 yes 2.754 17 30
1 66 LYS QD 108 no 80.0 29.5 7.037 23.824 16.787 6 0 yes 3.533 25 29
1 66 LYS QG 154 no 60.0 10.2 0.645 6.330 5.684 2 0 yes 2.998 8 10
1 67 TYR QB 28 no 100.0 29.4 12.923 43.967 31.045 20 6 yes 3.724 45 94
1 67 TYR QD 15 no 90.0 66.0 107.351 162.601 55.250 28 16 yes 6.344 89 135
1 67 TYR QE 10 no 90.0 57.3 136.460 238.090 101.630 34 22 yes 7.540 121 170
1 68 LYS QB 53 no 100.0 17.3 4.648 26.891 22.242 14 2 yes 2.796 40 70
1 68 LYS QD 153 no 60.0 20.1 1.784 8.866 7.082 2 0 yes 3.655 9 10
1 68 LYS QG 96 no 70.0 5.2 0.893 17.319 16.426 8 2 yes 3.310 27 31
1 69 PHE QB 119 yes 100.0 44.2 3.670 8.306 4.636 6 2 yes 1.897 10 30
1 69 PHE QD 74 no 100.0 69.2 53.764 77.673 23.909 12 8 yes 2.101 44 57
1 69 PHE QE 46 no 100.0 85.7 78.735 91.834 13.100 16 8 yes 2.090 26 62
1 70 GLY QA 107 no 100.0 53.2 2.471 4.645 2.174 6 0 yes 1.157 10 27
1 71 ARG QB 38 no 100.0 34.2 9.123 26.680 17.557 18 10 yes 2.874 60 75
1 71 ARG QD 61 no 90.0 37.8 10.850 28.715 17.865 14 10 yes 3.678 22 49
1 71 ARG QG 59 no 100.0 34.2 7.119 20.793 13.674 14 8 yes 3.145 20 68
1 72 TRP QB 50 no 100.0 26.6 8.875 33.341 24.466 14 0 yes 2.986 40 66
1 74 GLU QB 85 no 100.0 46.1 8.065 17.491 9.426 10 2 yes 2.407 20 40
1 74 GLU QG 65 no 100.0 51.6 20.514 39.755 19.241 12 2 yes 3.118 40 57
1 75 CYS QB 106 yes 100.0 37.2 3.263 8.765 5.502 6 0 yes 1.921 20 26
1 76 ASP QB 49 yes 100.0 15.7 3.423 21.827 18.404 14 0 yes 3.622 49 63
1 80 GLY QA 27 no 60.0 6.0 3.282 54.571 51.289 20 0 yes 3.765 87 99
1 82 ARG QB 44 yes 90.0 14.4 6.045 42.012 35.967 16 6 yes 3.818 62 80
1 82 ARG QD 81 no 70.0 13.3 1.194 8.960 7.766 12 12 yes 1.498 6 51
1 82 ARG QG 43 no 70.0 1.8 0.609 34.159 33.550 16 6 yes 3.703 67 77
1 83 SER QB 36 no 100.0 27.6 16.817 60.860 44.043 18 4 yes 3.733 66 90
1 84 ARG QB 35 no 100.0 6.7 1.351 20.247 18.896 18 4 yes 2.480 52 73
1 84 ARG QD 161 no 70.0 12.6 0.979 7.783 6.804 2 2 yes 2.902 9 10
1 85 SER QB 84 no 90.0 37.9 10.833 28.559 17.726 10 2 yes 3.525 30 46
1 86 GLY QA 34 no 100.0 20.1 6.283 31.265 24.982 18 2 yes 3.718 58 73
1 88 LEU QB 55 yes 90.0 41.4 7.018 16.960 9.942 14 6 yes 4.210 34 42
1 88 LEU QD 2 no 100.0 46.7 102.936 220.378 117.442 86 34 yes 3.771 271 320
1 89 LYS QB 129 no 80.0 39.1 1.385 3.538 2.153 4 0 yes 1.950 9 19
1 89 LYS QG 152 yes 100.0 31.4 2.136 6.795 4.659 2 0 yes 2.653 10 10
1 90 LYS QB 69 yes 90.0 32.8 8.403 25.601 17.198 12 6 yes 3.154 40 54
1 90 LYS QD 73 no 40.0 8.2 2.652 32.153 29.501 12 8 yes 3.750 39 51
1 90 LYS QE 79 no 90.0 47.9 17.292 36.105 18.813 12 10 yes 3.744 18 36
1 90 LYS QG 47 no 70.0 0.8 0.159 20.539 20.380 16 10 yes 2.983 50 62
1 92 LEU QB 9 no 100.0 21.9 8.097 36.896 28.799 34 12 yes 3.319 64 117
1 92 LEU QD 4 no 100.0 29.2 29.441 100.769 71.328 48 28 yes 3.780 142 185
1 93 PHE QB 68 no 100.0 37.0 12.720 34.343 21.623 12 4 yes 3.729 39 60
1 93 PHE QD 100 no 100.0 50.5 11.441 22.671 11.230 8 4 yes 2.995 15 36
1 94 ASN QB 89 no 50.0 9.1 1.128 12.367 11.239 10 4 yes 2.462 37 48
1 94 ASN QD 123 no 100.0 16.8 1.729 10.315 8.586 6 4 yes 2.544 18 21
1 96 GLU QB 128 no 60.0 1.6 0.098 6.276 6.178 4 0 yes 2.867 13 20
1 96 GLU QG 127 no 50.0 4.6 0.440 9.639 9.199 4 0 yes 3.373 16 18
1 97 CYS QB 26 no 100.0 15.9 4.322 27.242 22.920 22 12 yes 3.163 49 52
1 98 GLN QB 17 no 60.0 2.1 1.079 52.264 51.185 26 10 yes 3.312 96 124
1 98 GLN QE 78 no 100.0 25.3 8.290 32.797 24.508 12 10 yes 3.633 44 52
1 98 GLN QG 25 no 100.0 20.5 10.299 50.343 40.044 22 12 yes 3.784 67 80
1 101 ILE QG 13 no 100.0 30.0 20.474 68.339 47.865 30 4 yes 3.348 40 100
1 102 LYS QB 105 no 70.0 4.6 0.446 9.596 9.150 6 0 yes 2.840 15 30
1 102 LYS QD 122 no 80.0 25.7 8.972 34.868 25.896 6 4 yes 3.601 30 30
1 102 LYS QG 104 no 70.0 14.1 2.774 19.665 16.892 6 0 yes 3.448 27 30
1 103 VAL QG 1 no 100.0 37.2 93.019 249.829 156.810 96 22 yes 3.533 348 375
1 104 SER QB 20 no 100.0 7.7 5.540 72.193 66.652 24 0 yes 3.828 120 120
1 105 LYS QB 31 yes 80.0 16.6 6.555 39.453 32.898 20 16 yes 3.519 69 89
1 105 LYS QD 94 yes 100.0 16.5 0.820 4.966 4.146 10 10 yes 0.738 0 30
1 105 LYS QE 160 no 60.0 10.5 0.734 6.992 6.258 2 2 yes 2.492 10 10
1 105 LYS QG 33 no 70.0 3.6 0.574 15.752 15.178 20 18 yes 3.310 28 82
1 106 PRO QB 22 no 100.0 1.6 0.476 30.098 29.622 24 12 yes 2.586 81 102
1 106 PRO QD 32 no 100.0 1.6 0.625 38.360 37.735 20 18 yes 2.623 80 96
1 106 PRO QG 121 yes 100.0 41.9 3.641 8.695 5.055 6 4 yes 2.989 10 10
1 107 CYS QB 103 yes 100.0 42.0 2.156 5.136 2.981 6 0 yes 1.720 10 30
1 109 PRO QB 118 no 100.0 16.6 3.099 18.703 15.604 6 2 yes 3.304 30 30
1 109 PRO QD 52 no 100.0 45.0 9.216 20.495 11.278 14 2 yes 2.902 35 42
1 109 PRO QG 151 no 100.0 61.5 7.064 11.482 4.418 2 0 yes 3.368 10 10
1 112 PRO QB 150 no 100.0 60.8 3.043 5.005 1.962 2 0 yes 1.932 6 10
1 113 LYS QB 149 no 60.0 27.0 0.433 1.606 1.173 2 0 yes 1.580 3 10
1 113 LYS QG 148 no 50.0 1.9 0.061 3.143 3.083 2 0 yes 2.537 6 10
1 115 LYS QB 147 no 90.0 36.6 0.428 1.172 0.743 2 0 yes 1.001 1 10
1 116 GLY QA 146 yes 80.0 48.8 0.559 1.146 0.587 2 0 yes 1.220 2 7
1 117 GLY QA 145 no 60.0 24.5 0.369 1.511 1.141 2 0 yes 1.760 6 9
1 118 GLU QB 144 no 60.0 10.2 0.270 2.636 2.365 2 0 yes 2.210 6 8
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