NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653787 |
7d2o   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7d2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 88
_Stereo_assign_list.Deassign_percentage 76.5
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 3375.396
_Stereo_assign_list.Total_e_high_states 6156.547
_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 10 ASP QB 56 no 100.0 79.4 27.300 34.402 7.102 158 0 yes 3.386 24 92
1 11 PHE QB 71 no 100.0 98.2 37.187 37.886 0.700 123 2 no 0.497 0 0
1 12 ASN QB 72 no 63.2 20.1 0.858 4.280 3.421 119 2 yes 2.119 22 57
1 12 ASN QD 85 no 68.4 4.8 7.893 164.573 156.680 93 16 yes 5.303 317 442
1 13 ILE QG 20 no 78.9 24.9 18.004 72.211 54.207 271 32 yes 3.571 186 456
1 14 VAL QG 21 no 84.2 22.4 16.448 73.427 56.979 259 9 yes 5.099 248 557
1 16 VAL QG 10 no 68.4 45.9 19.344 42.105 22.761 329 82 yes 2.965 139 305
1 18 SER QB 98 no 0.0 0.0 0.000 1.760 1.760 60 0 yes 1.219 11 33
1 19 ASN QB 105 no 10.5 0.0 0.000 1.264 1.264 38 0 yes 1.671 9 17
1 19 ASN QD 112 no 100.0 78.0 2.207 2.828 0.621 7 2 no 0.809 0 5
1 20 PHE QB 53 no 100.0 49.3 9.844 19.949 10.105 172 0 yes 1.910 70 194
1 25 LEU QD 32 no 89.5 0.0 0.000 8.557 8.557 224 0 yes 1.641 40 183
1 29 ARG QB 19 no 100.0 52.4 35.661 68.078 32.416 272 38 yes 3.369 147 276
1 32 LEU QD 34 no 31.6 0.0 0.000 191.733 191.733 222 104 yes 7.908 335 454
1 33 PRO QD 30 no 84.2 10.4 34.697 333.196 298.499 229 79 yes 8.921 404 484
1 34 GLY QA 108 no 89.5 41.5 17.074 41.117 24.043 18 0 yes 5.566 73 97
1 37 LEU QB 29 no 100.0 88.5 107.732 121.673 13.941 234 54 yes 4.134 72 158
1 37 LEU QD 80 no 100.0 0.0 0.000 3.202 3.202 100 4 yes 2.210 26 45
1 38 PRO QB 46 no 100.0 94.0 29.856 31.753 1.897 193 9 yes 1.583 7 17
1 38 PRO QD 89 no 63.2 0.0 0.000 90.504 90.504 82 42 yes 5.586 105 108
1 38 PRO QG 74 no 84.2 37.1 8.032 21.636 13.604 114 12 yes 3.890 46 49
1 39 LEU QB 69 no 100.0 92.0 8.180 8.887 0.707 127 45 yes 1.683 5 8
1 39 LEU QD 54 no 100.0 99.1 146.007 147.308 1.302 167 44 no 0.820 0 12
1 40 GLU QB 65 no 100.0 99.8 47.401 47.510 0.109 140 36 no 0.175 0 0
1 41 VAL QG 22 no 15.8 0.0 0.000 16.158 16.158 256 38 yes 1.884 98 332
1 42 LEU QB 27 no 100.0 52.8 8.389 15.890 7.502 240 51 yes 2.111 41 119
1 42 LEU QD 28 no 47.4 3.9 1.620 41.738 40.118 240 64 yes 3.730 192 398
1 43 LYS QG 52 no 100.0 84.5 38.065 45.038 6.973 179 9 yes 2.602 16 87
1 44 GLU QB 90 no 100.0 88.3 3.794 4.298 0.504 81 3 yes 1.122 1 1
1 45 MET QB 15 no 100.0 71.0 38.779 54.639 15.860 299 21 yes 1.973 70 213
1 45 MET QG 51 no 100.0 55.1 24.571 44.586 20.014 183 73 yes 3.042 76 226
1 46 GLU QG 5 no 73.7 14.3 17.747 123.971 106.224 368 8 yes 5.493 459 1193
1 48 ASN QB 18 no 100.0 69.3 25.382 36.620 11.238 273 56 yes 2.972 38 104
1 48 ASN QD 13 no 100.0 61.2 11.018 18.016 6.998 311 102 yes 1.670 41 117
1 56 ARG QB 81 no 94.7 89.7 17.938 19.987 2.049 97 0 yes 1.651 16 26
1 57 GLY QA 86 no 100.0 72.3 5.599 7.741 2.142 91 0 yes 1.210 16 44
1 58 CYS QB 79 no 100.0 0.0 0.000 0.004 0.004 103 0 no 0.069 0 0
1 59 LEU QB 50 no 100.0 95.4 22.545 23.628 1.082 184 5 no 0.625 0 5
1 59 LEU QD 31 no 84.2 0.0 0.000 11.082 11.082 224 0 yes 3.787 46 88
1 60 ILE QG 49 no 94.7 65.3 59.740 91.432 31.692 187 0 yes 2.722 211 439
1 61 CYS QB 91 no 100.0 94.8 4.061 4.282 0.221 75 0 no 0.684 0 6
1 62 LEU QB 39 no 100.0 73.4 27.612 37.618 10.006 210 61 yes 2.208 21 231
1 62 LEU QD 16 no 100.0 82.8 131.593 158.996 27.402 287 54 yes 3.170 127 302
1 63 SER QB 94 no 0.0 0.0 0.000 0.661 0.661 72 2 no 0.389 0 0
1 64 HIS QB 103 no 100.0 99.5 1.622 1.630 0.007 40 0 no 0.110 0 0
1 65 ILE QG 43 no 94.7 76.7 62.881 82.030 19.149 201 20 yes 2.753 82 152
1 67 CYS QB 92 no 5.3 0.0 0.000 1.310 1.310 74 2 yes 1.217 10 22
1 69 PRO QD 47 no 100.0 50.7 114.058 225.135 111.076 192 47 yes 5.039 498 661
1 71 MET QG 26 no 94.7 0.0 0.000 1.388 1.388 240 0 yes 1.091 1 28
1 72 LYS QD 102 no 100.0 0.0 0.000 4.020 4.020 40 0 yes 1.099 36 84
1 72 LYS QG 67 no 100.0 15.6 7.028 45.016 37.988 139 15 yes 2.885 152 324
1 73 LYS QB 66 no 84.2 69.0 0.187 0.271 0.084 139 0 no 0.371 0 0
1 73 LYS QG 42 no 100.0 94.7 19.217 20.295 1.078 204 0 no 0.817 0 19
1 74 PHE QB 61 no 100.0 99.2 35.819 36.095 0.276 144 2 no 0.688 0 4
1 76 PRO QD 87 no 21.1 0.0 0.000 0.164 0.164 88 0 no 0.152 0 0
1 77 GLY QA 115 no 100.0 78.9 6.948 8.803 1.855 6 2 yes 1.214 3 12
1 78 ARG QB 88 no 100.0 52.3 3.719 7.105 3.386 84 0 yes 2.822 23 41
1 78 ARG QD 107 no 100.0 0.0 0.000 2.132 2.132 20 0 yes 1.230 9 49
1 79 CYS QB 111 no 89.5 20.8 1.264 6.076 4.813 7 2 yes 3.042 35 55
1 82 TYR QB 25 no 100.0 43.0 127.340 295.845 168.504 243 11 yes 8.790 343 543
1 83 GLU QB 76 no 89.5 0.0 0.000 32.941 32.941 108 2 yes 4.758 93 174
1 98 VAL QG 78 no 78.9 0.0 0.000 13.435 13.435 106 30 yes 2.282 36 75
1 100 ILE QG 93 no 89.5 87.3 13.967 15.996 2.029 72 0 yes 1.648 4 45
1 101 PRO QD 24 no 100.0 84.1 18.084 21.510 3.426 246 0 yes 1.000 16 92
1 101 PRO QG 82 no 100.0 100.0 44.866 44.883 0.017 96 0 no 0.232 0 0
1 103 ILE QG 37 no 100.0 84.1 50.786 60.397 9.611 215 1 yes 2.391 58 91
1 104 PRO QD 41 no 100.0 94.5 20.543 21.742 1.199 204 0 no 0.627 0 27
1 106 PHE QB 38 no 100.0 85.9 23.199 27.013 3.814 213 1 yes 2.016 25 67
1 107 LYS QG 60 no 73.7 20.5 3.016 14.732 11.716 146 3 yes 2.107 58 192
1 108 ASP QB 75 no 100.0 0.0 0.000 0.179 0.179 110 0 no 0.470 0 0
1 109 LEU QD 9 no 26.3 0.0 0.000 6.528 6.528 340 26 yes 1.808 21 66
1 110 GLU QB 110 no 100.0 0.0 0.000 0.023 0.023 8 8 no 0.000 0 0
1 110 GLU QG 84 no 94.7 43.6 10.326 23.691 13.365 93 12 yes 2.992 50 100
1 111 PRO QD 77 no 89.5 92.6 1.911 2.064 0.152 108 12 yes 1.014 1 2
1 111 PRO QG 109 no 100.0 93.3 2.257 2.419 0.163 12 2 no 0.486 0 0
1 112 MET QB 96 no 100.0 97.6 10.230 10.486 0.256 70 0 no 0.591 0 4
1 113 GLU QG 114 no 57.9 14.3 1.205 8.413 7.208 6 0 yes 2.562 43 60
1 114 GLN QE 6 no 100.0 84.5 117.952 139.550 21.598 368 35 yes 2.110 124 342
1 115 PHE QB 23 no 100.0 74.6 3.393 4.551 1.158 252 0 yes 1.600 1 24
1 116 ILE QG 45 no 100.0 88.4 37.054 41.894 4.840 195 0 yes 1.538 36 66
1 118 GLN QE 44 no 63.2 43.4 25.771 59.377 33.605 198 11 yes 3.648 135 303
1 118 GLN QG 8 no 89.5 49.1 52.324 106.458 54.134 348 13 yes 2.950 319 633
1 119 VAL QG 14 no 89.5 73.8 70.409 95.413 25.004 304 4 yes 4.031 146 226
1 120 ASP QB 35 no 100.0 90.6 15.240 16.813 1.574 219 16 no 0.907 0 4
1 121 LEU QB 40 no 100.0 87.1 17.515 20.106 2.591 207 95 yes 1.657 16 30
1 121 LEU QD 11 no 21.1 0.0 0.000 3.144 3.144 326 78 yes 1.598 7 60
1 122 CYS QB 83 no 100.0 76.1 7.354 9.667 2.314 95 14 yes 1.591 7 14
1 123 VAL QG 2 no 100.0 97.3 219.225 225.348 6.123 401 62 yes 1.436 14 119
1 124 ASP QB 57 no 100.0 71.9 12.014 16.700 4.686 151 33 yes 1.771 22 79
1 125 CYS QB 63 no 100.0 0.0 0.000 0.726 0.726 144 72 no 0.346 0 0
1 128 GLY QA 99 no 100.0 99.6 41.064 41.237 0.173 58 3 yes 1.070 1 2
1 129 CYS QB 68 no 100.0 82.1 8.931 10.880 1.949 138 0 yes 1.306 23 32
1 130 LEU QB 36 no 100.0 97.0 140.163 144.470 4.307 217 42 yes 2.590 14 44
1 130 LEU QD 3 no 100.0 69.8 50.961 73.033 22.072 392 114 yes 3.207 111 307
1 131 LYS QG 97 no 73.7 61.3 6.428 10.483 4.055 68 6 yes 2.294 18 38
1 132 GLY QA 59 no 100.0 97.4 35.161 36.089 0.928 148 44 yes 1.457 6 12
1 133 LEU QB 58 no 94.7 57.9 32.196 55.569 23.373 151 74 yes 4.507 91 151
1 133 LEU QD 17 no 0.0 0.0 0.000 1.847 1.847 286 96 no 0.906 0 20
1 135 ASN QB 62 no 94.7 86.2 4.208 4.879 0.671 144 43 yes 1.926 3 7
1 135 ASN QD 55 no 94.7 73.0 5.362 7.345 1.984 164 26 yes 1.671 6 39
1 136 VAL QG 12 no 47.4 3.4 8.052 239.755 231.702 318 106 yes 8.767 548 774
1 138 CYS QB 113 no 94.7 0.0 0.000 2.024 2.024 6 0 yes 2.567 12 19
1 139 SER QB 100 no 100.0 0.0 0.000 0.009 0.009 58 8 no 0.146 0 0
1 141 LEU QD 7 no 15.8 0.0 0.000 6.107 6.107 368 38 yes 1.821 32 101
1 142 LEU QB 95 no 100.0 97.8 27.411 28.034 0.623 71 1 yes 1.049 2 15
1 142 LEU QD 33 no 78.9 6.8 1.734 25.543 23.809 223 46 yes 3.820 114 277
1 144 LYS QG 73 no 100.0 0.0 0.000 0.007 0.007 114 0 no 0.118 0 0
1 145 TRP QB 4 no 100.0 82.1 99.193 120.806 21.613 390 134 yes 3.443 77 173
1 146 LEU QB 64 no 100.0 7.4 18.515 250.599 232.084 141 75 yes 7.966 260 301
1 146 LEU QD 1 no 78.9 11.8 81.899 693.783 611.883 436 160 yes 9.065 836 1109
1 147 PRO QB 101 no 100.0 17.8 33.057 185.901 152.844 52 0 yes 7.159 284 364
1 147 PRO QD 48 no 100.0 14.8 15.909 107.266 91.357 192 68 yes 5.446 126 159
1 148 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 38 0 no 0.019 0 0
1 150 CYS QB 70 no 100.0 0.0 0.000 0.543 0.543 124 0 no 0.913 0 5
1 153 PHE QB 106 no 100.0 0.0 0.000 0.598 0.598 26 0 no 0.620 0 15
stop_
save_
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