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 |
|
|
456189 |
2kum   |
16839 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 23.8
_Stereo_assign_list.Deassign_count 122
_Stereo_assign_list.Deassign_percentage 93.8
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 1860.116
_Stereo_assign_list.Total_e_high_states 2176.614
_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 1 PHE QB 115 no 70.0 0.0 0.003 8.411 8.408 23 18 yes 1.577 22 68
1 2 LEU QD 58 no 73.3 6.5 0.756 11.653 10.898 62 59 yes 2.201 97 143
1 3 LEU QD 114 no 43.3 0.5 0.008 1.593 1.585 25 19 yes 1.634 10 32
1 4 PRO QB 35 no 96.7 6.3 1.425 22.727 21.302 83 81 yes 4.698 113 199
1 4 PRO QD 87 no 96.7 13.8 1.773 12.836 11.063 47 41 yes 2.326 126 166
1 4 PRO QG 104 no 100.0 22.4 1.258 5.604 4.346 37 34 yes 1.431 45 61
1 5 PRO QB 20 yes 86.7 2.4 0.501 21.318 20.817 91 86 yes 4.701 79 216
1 5 PRO QD 85 no 76.7 0.5 0.053 11.434 11.381 48 42 yes 2.315 87 180
1 6 SER QB 127 no 80.0 58.5 0.124 0.213 0.088 7 2 no 0.594 0 5
1 9 CYS QB 64 yes 83.3 3.3 0.885 26.505 25.620 58 51 yes 2.557 152 242
1 10 CYS QB 110 no 66.7 1.0 0.186 17.975 17.789 30 24 yes 2.467 101 156
1 12 GLN QB 67 no 100.0 0.0 0.002 5.123 5.121 56 51 yes 1.434 45 68
1 12 GLN QE 101 yes 96.7 16.3 0.888 5.440 4.552 39 36 yes 2.096 29 81
1 12 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 13 LEU QB 37 no 86.7 11.6 1.466 12.607 11.140 76 67 yes 2.348 61 112
1 13 LEU QD 36 no 100.0 63.7 42.541 66.738 24.197 81 68 yes 2.922 190 295
1 15 ARG QB 33 no 80.0 0.2 0.034 16.081 16.047 84 81 yes 2.147 83 168
1 15 ARG QD 120 no 60.0 0.0 0.001 10.127 10.126 19 17 yes 2.210 35 51
1 15 ARG QG 69 no 76.7 0.1 0.009 6.697 6.688 55 54 yes 1.491 43 109
1 16 LYS QB 16 no 80.0 1.7 0.374 22.245 21.871 96 87 yes 2.345 123 253
1 16 LYS QD 103 no 53.3 0.2 0.008 4.131 4.123 37 34 yes 1.683 37 67
1 17 PRO QB 11 no 100.0 27.5 10.085 36.670 26.586 104 101 yes 2.561 153 384
1 17 PRO QD 91 yes 76.7 3.0 0.614 20.233 19.620 46 42 yes 2.912 116 202
1 17 PRO QG 44 no 73.3 0.3 0.029 8.911 8.883 73 68 yes 1.572 66 131
1 18 LEU QB 23 no 93.3 6.7 0.335 5.038 4.702 90 83 yes 1.465 24 103
1 18 LEU QD 49 no 96.7 48.7 21.067 43.231 22.165 69 57 yes 4.751 144 257
1 19 SER QB 54 no 93.3 10.7 0.280 2.614 2.333 66 49 yes 2.029 28 54
1 21 LYS QG 38 no 53.3 4.4 0.543 12.219 11.677 76 68 yes 1.876 51 147
1 22 LEU QD 6 no 83.3 3.8 1.359 35.968 34.608 120 110 yes 3.322 262 397
1 23 LEU QB 5 yes 86.7 1.4 0.280 19.782 19.502 121 114 yes 2.340 158 343
1 23 LEU QD 68 no 80.0 39.4 19.222 48.741 29.518 55 41 yes 3.269 192 267
1 24 ARG QB 40 no 100.0 1.6 0.443 27.776 27.333 75 69 yes 2.519 159 264
1 24 ARG QD 102 no 66.7 0.0 0.003 15.072 15.070 38 31 yes 1.940 64 120
1 24 ARG QG 84 no 100.0 15.9 1.075 6.779 5.703 48 42 yes 1.541 32 72
1 25 LYS QB 81 no 53.3 0.3 0.021 7.124 7.103 49 43 yes 2.132 56 63
1 25 LYS QD 28 no 80.0 0.4 0.022 5.539 5.518 87 85 yes 1.687 58 92
1 25 LYS QG 7 no 66.7 0.3 0.059 19.939 19.880 112 104 yes 2.274 139 228
1 26 VAL QG 3 yes 100.0 33.3 14.934 44.870 29.937 143 130 yes 2.766 295 455
1 27 ILE QG 39 yes 100.0 57.2 5.979 10.452 4.474 75 60 yes 1.403 17 103
1 28 GLN QB 30 no 100.0 28.7 4.770 16.640 11.870 85 83 yes 2.148 91 180
1 28 GLN QE 117 no 80.0 6.3 0.578 9.201 8.623 22 18 yes 3.014 31 39
1 28 GLN QG 57 no 66.7 1.4 0.191 14.001 13.810 64 58 yes 4.269 63 204
1 29 VAL QG 2 no 83.3 17.9 13.717 76.573 62.856 175 164 yes 4.040 520 734
1 30 GLU QB 29 yes 100.0 6.3 1.983 31.459 29.476 86 81 yes 2.458 160 338
1 30 GLU QG 66 no 70.0 7.2 1.875 25.912 24.037 57 56 yes 3.370 65 138
1 31 LEU QB 9 no 76.7 1.2 0.093 7.593 7.501 105 97 yes 1.777 68 124
1 31 LEU QD 26 yes 100.0 24.3 9.021 37.093 28.071 88 79 yes 2.743 273 399
1 32 GLN QB 43 yes 100.0 3.4 0.807 23.473 22.666 73 68 yes 2.325 103 220
1 32 GLN QE 62 no 43.3 11.7 0.878 7.473 6.595 58 43 yes 1.998 52 111
1 32 GLN QG 46 no 53.3 1.0 0.174 17.906 17.732 70 63 yes 4.698 83 252
1 33 GLU QB 8 yes 100.0 25.8 5.947 23.080 17.134 111 103 yes 2.571 157 221
1 33 GLU QG 22 no 96.7 8.2 4.328 52.506 48.178 90 81 yes 4.701 225 386
1 35 ASP QB 113 no 33.3 49.3 0.088 0.178 0.091 27 22 no 0.570 0 1
1 36 GLY QA 80 yes 90.0 17.9 1.331 7.442 6.110 49 43 yes 1.799 27 74
1 37 ASP QB 107 no 93.3 0.3 0.043 12.986 12.943 31 24 yes 2.468 82 119
1 38 CYS QB 70 no 70.0 6.7 1.641 24.540 22.899 54 48 yes 2.479 123 197
1 39 HIS QB 60 no 43.3 0.1 0.025 21.105 21.081 60 49 yes 2.641 129 185
1 40 LEU QB 32 no 56.7 0.9 0.119 12.842 12.724 84 78 yes 2.744 72 163
1 40 LEU QD 48 no 50.0 0.1 0.023 15.696 15.674 70 66 yes 2.704 145 184
1 41 GLN QE 122 no 80.0 0.0 0.000 1.705 1.704 15 10 yes 1.543 28 30
1 41 GLN QG 53 yes 100.0 12.8 2.535 19.843 17.308 67 56 yes 4.272 108 194
1 44 VAL QG 1 no 96.7 47.2 62.386 132.076 69.690 175 160 yes 4.055 568 853
1 45 LEU QB 13 yes 100.0 37.2 3.579 9.628 6.049 101 91 yes 1.758 60 138
1 45 LEU QD 109 no 96.7 49.6 3.330 6.719 3.389 30 18 yes 1.459 50 61
1 46 HIS QB 76 yes 100.0 14.0 2.625 18.792 16.167 50 46 yes 2.534 104 143
1 47 LEU QB 15 yes 100.0 3.3 0.939 28.849 27.910 96 83 yes 2.471 163 305
1 49 GLN QB 12 yes 96.7 3.9 0.751 19.385 18.635 103 93 yes 4.701 85 161
1 49 GLN QE 97 no 86.7 7.0 0.189 2.715 2.526 41 35 yes 1.552 17 36
1 50 ARG QB 92 yes 80.0 3.2 0.311 9.677 9.365 45 40 yes 2.093 34 110
1 50 ARG QD 125 no 70.0 5.7 0.197 3.441 3.244 12 11 yes 1.751 36 56
1 50 ARG QG 25 no 76.7 0.1 0.015 10.753 10.738 88 79 yes 2.224 71 169
1 51 SER QB 123 no 96.7 25.4 0.581 2.283 1.702 12 6 yes 1.794 11 28
1 52 ILE QG 4 no 86.7 5.4 1.078 20.051 18.972 141 129 yes 2.590 152 335
1 53 CYS QB 79 no 86.7 4.3 1.030 24.069 23.039 49 43 yes 2.484 160 290
1 55 HIS QB 94 no 40.0 0.5 0.062 11.837 11.775 43 37 yes 3.987 50 90
1 56 PRO QB 41 yes 93.3 22.3 2.589 11.627 9.038 75 73 yes 2.130 80 147
1 56 PRO QD 90 no 63.3 3.0 0.712 23.965 23.253 46 42 yes 2.991 123 278
1 56 PRO QG 17 yes 86.7 13.4 3.073 22.897 19.824 95 92 yes 2.333 97 194
1 57 GLN QB 45 no 93.3 9.0 1.127 12.468 11.341 70 57 yes 2.376 77 136
1 57 GLN QE 88 no 93.3 21.0 1.805 8.612 6.807 47 43 yes 2.097 32 99
1 58 ASN QB 56 yes 96.7 5.8 1.410 24.154 22.744 66 59 yes 4.045 179 252
1 58 ASN QD 72 no 73.3 14.9 2.225 14.939 12.714 53 33 yes 2.610 83 174
1 59 PRO QB 47 yes 100.0 32.4 6.244 19.256 13.012 70 66 yes 2.324 98 143
1 59 PRO QD 55 yes 100.0 2.9 0.378 13.207 12.829 66 59 yes 2.321 69 194
1 59 PRO QG 65 no 83.3 0.1 0.005 6.687 6.682 57 51 yes 2.132 28 59
1 60 SER QB 82 no 46.7 0.7 0.197 30.079 29.882 48 37 yes 3.298 217 357
1 61 LEU QB 10 no 83.3 1.9 0.285 15.300 15.015 104 99 yes 1.895 95 211
1 61 LEU QD 42 no 93.3 11.3 7.784 69.038 61.255 74 56 yes 4.287 388 557
1 63 GLN QB 112 no 63.3 14.1 0.833 5.906 5.072 28 20 yes 1.824 55 72
1 63 GLN QE 100 no 100.0 13.2 2.231 16.888 14.657 39 36 yes 2.096 86 160
1 63 GLN QG 128 no 53.3 3.9 0.003 0.078 0.075 2 2 no 0.282 0 0
1 64 TRP QB 86 no 100.0 9.3 1.260 13.507 12.247 47 35 yes 1.752 62 126
1 65 PHE QB 61 no 90.0 0.3 0.069 20.643 20.573 59 50 yes 2.641 125 178
1 66 GLU QB 106 no 100.0 0.3 0.008 2.939 2.931 33 31 yes 1.360 17 37
1 66 GLU QG 52 yes 90.0 16.8 2.661 15.846 13.185 68 65 yes 4.697 60 175
1 67 HIS QB 75 yes 100.0 12.4 2.140 17.310 15.170 51 40 yes 2.542 97 182
1 68 GLN QB 34 yes 100.0 4.3 0.575 13.311 12.735 83 77 yes 2.134 118 152
1 68 GLN QE 121 yes 76.7 13.4 0.269 1.999 1.731 17 13 yes 3.472 11 24
1 68 GLN QG 21 yes 83.3 0.6 0.120 21.526 21.406 91 88 yes 2.328 114 212
1 69 GLU QB 99 no 50.0 0.3 0.010 2.936 2.926 40 38 yes 1.363 17 37
1 69 GLU QG 89 no 46.7 0.4 0.087 21.686 21.599 46 42 yes 3.077 58 90
1 70 ARG QB 108 no 26.7 0.7 0.020 2.755 2.734 31 26 yes 1.541 17 33
1 70 ARG QG 83 no 76.7 2.9 0.137 4.706 4.569 48 42 yes 1.684 37 96
1 71 LYS QB 93 no 43.3 0.4 0.051 11.520 11.469 44 40 yes 2.093 76 142
1 71 LYS QG 96 yes 83.3 7.3 0.440 6.019 5.579 42 38 yes 1.490 36 91
1 72 LEU QB 24 yes 76.7 1.9 0.234 12.275 12.041 89 84 yes 1.521 73 187
1 72 LEU QD 51 no 70.0 16.2 2.899 17.936 15.037 68 64 yes 2.614 136 173
1 73 HIS QB 63 no 86.7 0.4 0.117 26.873 26.755 58 48 yes 2.638 185 244
1 74 GLY QA 124 no 96.7 83.8 1.141 1.362 0.221 12 10 yes 1.003 1 8
1 76 LEU QB 71 no 76.7 17.4 1.264 7.275 6.011 54 54 yes 1.686 53 101
1 76 LEU QD 126 no 70.0 43.8 3.372 7.693 4.322 12 12 yes 2.003 18 22
1 77 PRO QB 14 yes 86.7 6.3 1.856 29.380 27.524 100 94 yes 2.346 158 390
1 77 PRO QD 105 no 73.3 3.4 0.367 10.933 10.566 36 27 yes 3.051 82 140
1 77 PRO QG 129 no 100.0 100.0 0.101 0.101 0.000 1 1 no 0.000 0 0
1 78 LYS QB 98 no 56.7 0.5 0.054 10.744 10.691 41 39 yes 2.091 63 125
1 78 LYS QG 111 no 46.7 0.0 0.000 1.120 1.119 30 30 no 0.805 0 9
1 79 LEU QB 18 no 43.3 1.4 0.151 10.599 10.448 94 86 yes 1.583 53 158
1 79 LEU QD 19 no 56.7 5.3 0.897 16.978 16.081 93 88 yes 2.588 141 265
1 80 ASN QB 95 no 40.0 4.1 0.748 18.191 17.444 42 34 yes 3.977 108 162
1 80 ASN QD 78 no 96.7 18.1 1.702 9.402 7.700 49 43 yes 2.237 48 133
1 81 PHE QB 27 no 66.7 3.2 1.180 37.469 36.289 87 78 yes 3.387 301 389
1 83 MET QB 77 no 56.7 0.8 0.071 8.695 8.624 49 41 yes 2.132 73 93
1 83 MET QG 119 no 33.3 46.1 0.004 0.008 0.004 19 12 no 0.308 0 0
1 84 LEU QB 73 no 50.0 0.0 0.002 6.228 6.225 53 51 yes 1.684 52 120
1 84 LEU QD 50 no 40.0 1.5 0.150 10.030 9.880 69 67 yes 2.679 94 140
1 85 ARG QB 59 no 80.0 16.7 4.486 26.900 22.415 61 50 yes 4.267 143 234
1 86 LYS QB 74 no 56.7 5.0 0.313 6.203 5.890 52 45 yes 1.661 45 94
1 86 LYS QG 118 no 53.3 1.0 0.003 0.344 0.341 22 21 no 0.805 0 9
1 87 MET QB 31 no 70.0 2.5 0.316 12.802 12.486 84 78 yes 2.143 76 186
1 87 MET QG 116 no 56.7 2.9 0.439 15.328 14.889 22 15 yes 2.461 103 159
stop_
save_
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