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 |
|
|
391988 |
1poq   |
5836 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1poq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 17.2
_Stereo_assign_list.Deassign_count 87
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6994.494
_Stereo_assign_list.Total_e_high_states 7188.726
_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 2 ILE QG 82 yes 100.0 10.9 6.210 57.083 50.873 5 0 yes 3.919 100 100
1 3 PRO QD 30 no 75.0 0.0 0.000 93.451 93.451 12 0 yes 4.243 211 222
1 4 ASN QB 80 no 80.0 0.0 0.000 47.552 47.552 6 0 yes 4.444 120 120
1 8 TYR QB 12 no 80.0 2.0 2.197 107.707 105.510 17 0 yes 4.053 316 332
1 10 GLY QA 61 no 80.0 0.0 0.000 52.802 52.802 8 0 yes 3.682 139 153
1 13 GLN QG 60 no 15.0 0.0 0.000 61.241 61.241 8 0 yes 4.319 151 158
1 14 GLY QA 52 no 55.0 0.3 0.205 77.206 77.001 10 4 yes 4.088 198 199
1 15 LYS QB 34 no 75.0 0.0 0.000 97.941 97.941 12 4 yes 3.960 240 240
1 15 LYS QD 41 no 60.0 0.4 0.409 91.931 91.522 11 4 yes 4.392 216 219
1 16 GLY QA 70 no 85.0 4.3 2.285 53.752 51.467 7 0 yes 3.764 115 126
1 17 GLU QB 79 no 90.0 0.0 0.000 44.902 44.902 6 0 yes 3.927 113 118
1 17 GLU QG 78 no 70.0 0.0 0.000 39.398 39.398 6 0 yes 4.263 110 118
1 18 VAL QG 37 no 65.0 5.0 4.306 86.077 81.772 11 0 yes 4.089 184 196
1 19 CYS QB 59 no 75.0 0.0 0.000 63.909 63.909 8 0 yes 4.120 150 155
1 20 ILE QG 45 no 65.0 1.7 1.722 99.179 97.457 10 0 yes 4.444 197 200
1 32 GLU QB 77 no 80.0 0.0 0.000 49.002 49.002 6 0 yes 4.316 120 120
1 33 LEU QB 33 no 90.0 6.0 5.763 96.310 90.547 12 4 yes 4.308 214 225
1 33 LEU QD 2 no 35.0 0.0 0.000 182.424 182.424 30 12 yes 4.468 449 513
1 34 TYR QB 69 no 70.0 1.0 0.515 52.004 51.490 7 0 yes 3.656 140 140
1 36 VAL QG 10 yes 80.0 11.9 18.781 157.972 139.190 19 2 yes 4.293 338 356
1 37 LEU QD 21 no 65.0 15.1 17.421 115.150 97.729 15 4 yes 4.450 289 298
1 38 HIS QB 25 no 75.0 0.0 0.000 102.316 102.316 14 4 yes 4.075 279 280
1 39 SER QB 16 no 80.0 1.6 1.636 100.300 98.665 16 0 yes 3.989 259 289
1 41 ASN QB 51 no 15.0 0.0 0.000 81.147 81.147 10 4 yes 4.290 200 200
1 41 ASN QD 15 no 70.0 0.9 0.811 87.859 87.048 17 8 yes 4.023 295 320
1 43 ASN QB 50 no 75.0 0.0 0.000 72.351 72.351 10 4 yes 3.867 200 200
1 43 ASN QD 49 no 80.0 0.0 0.000 40.895 40.895 10 4 yes 4.168 139 166
1 45 ASP QB 44 yes 75.0 3.4 1.759 51.389 49.630 10 0 yes 3.831 147 172
1 46 MET QB 13 yes 80.0 0.7 0.865 120.297 119.432 17 4 yes 4.313 299 316
1 46 MET QG 48 no 20.0 0.0 0.000 77.890 77.890 10 4 yes 3.916 192 200
1 48 LEU QD 7 no 55.0 0.4 0.623 139.757 139.134 22 5 yes 4.390 367 399
1 50 LEU QB 40 yes 75.0 2.0 1.898 97.086 95.188 11 4 yes 3.986 215 218
1 50 LEU QD 1 no 70.0 6.1 15.374 253.340 237.967 43 15 yes 4.461 681 774
1 51 LEU QB 32 no 65.0 2.4 2.560 107.947 105.387 12 4 yes 4.483 223 234
1 51 LEU QD 8 yes 80.0 8.3 14.860 178.047 163.187 20 6 yes 4.393 365 379
1 52 ARG QB 85 no 15.0 0.0 0.000 36.080 36.080 4 0 yes 3.958 80 80
1 53 ASN QD 26 yes 80.0 21.5 5.784 26.901 21.117 14 6 yes 3.208 119 173
1 54 VAL QG 63 no 75.0 0.0 0.000 65.734 65.734 8 2 yes 4.129 137 157
1 56 GLY QA 72 no 70.0 3.6 1.336 37.471 36.134 7 2 yes 3.756 112 125
1 57 ASN QD 84 no 80.0 0.0 0.000 28.680 28.680 4 0 yes 3.968 77 80
1 58 GLY QA 54 no 65.0 2.5 1.254 50.429 49.175 9 3 yes 3.934 155 163
1 59 TRP QB 17 no 80.0 0.0 0.000 90.818 90.818 16 6 yes 4.374 298 320
1 60 GLY QA 87 no 60.0 8.1 2.627 32.309 29.683 3 0 yes 3.733 60 60
1 63 LYS QB 28 no 100.0 1.9 1.359 70.903 69.543 13 4 yes 4.102 240 241
1 64 ARG QB 68 no 60.0 5.8 3.587 62.000 58.413 7 0 yes 3.778 136 139
1 65 ASN QB 11 no 60.0 1.8 1.756 98.303 96.547 18 11 yes 4.263 307 328
1 65 ASN QD 24 no 55.0 0.0 0.025 79.050 79.025 15 7 yes 4.403 251 271
1 66 ASP QB 58 no 50.0 0.1 0.031 59.942 59.911 8 0 yes 4.220 135 141
1 68 ASP QB 67 yes 90.0 4.2 1.641 38.810 37.169 7 0 yes 3.493 127 132
1 69 LYS QD 31 no 65.0 2.9 1.934 66.590 64.656 12 4 yes 4.409 188 214
1 69 LYS QG 22 no 45.0 0.6 0.595 96.951 96.355 15 5 yes 3.980 259 279
1 70 PRO QB 29 no 90.0 0.9 1.004 107.799 106.795 13 8 yes 4.022 260 260
1 70 PRO QD 18 no 85.0 0.9 0.914 107.020 106.106 16 10 yes 4.183 269 299
1 70 PRO QG 35 no 25.0 0.0 0.000 98.365 98.365 12 8 yes 3.732 201 209
1 71 LEU QD 53 no 65.0 0.0 0.015 79.382 79.367 9 0 yes 4.350 172 179
1 73 TYR QB 23 no 65.0 0.7 0.660 94.043 93.382 15 7 yes 4.386 290 296
1 76 TYR QB 57 yes 75.0 2.7 1.826 68.044 66.218 8 0 yes 3.777 160 160
1 77 TYR QB 56 no 45.0 0.9 0.620 69.172 68.552 8 0 yes 3.859 160 160
1 83 TRP QB 47 no 65.0 0.9 0.654 70.046 69.393 10 4 yes 4.059 194 198
1 85 TRP QB 43 no 60.0 0.0 0.000 72.075 72.075 10 0 yes 3.699 200 200
1 86 LYS QB 76 no 85.0 0.0 0.000 45.207 45.207 6 0 yes 3.855 120 120
1 88 LYS QB 42 no 75.0 2.8 2.658 96.552 93.894 10 0 yes 3.955 193 196
1 89 ASN QB 4 no 65.0 0.3 0.527 152.248 151.721 23 4 yes 4.000 417 442
1 89 ASN QD 3 no 70.0 5.3 6.886 129.747 122.861 28 11 yes 4.060 438 503
1 90 ASN QB 62 no 25.0 0.0 0.000 71.150 71.150 8 2 yes 4.411 160 160
1 90 ASN QD 71 yes 100.0 51.6 17.993 34.892 16.899 7 2 yes 2.706 92 113
1 92 SER QB 66 yes 100.0 4.9 2.311 47.538 45.227 7 0 yes 3.834 121 131
1 93 GLU QB 46 no 75.0 0.0 0.000 94.145 94.145 10 4 yes 3.720 200 200
1 93 GLU QG 64 no 70.0 0.0 0.000 71.209 71.209 8 4 yes 4.275 160 160
1 95 SER QB 14 no 85.0 1.4 1.748 121.199 119.450 17 7 yes 4.012 327 335
1 96 ASN QB 20 yes 95.0 8.8 8.097 92.352 84.255 15 4 yes 3.791 250 285
1 96 ASN QD 39 yes 80.0 9.5 4.986 52.335 47.349 11 4 yes 3.876 165 189
1 97 TYR QB 9 yes 75.0 1.1 1.516 133.449 131.933 19 2 yes 4.446 359 359
1 98 SER QB 19 yes 90.0 1.9 1.673 89.188 87.514 15 4 yes 4.222 257 276
1 99 LEU QB 27 no 90.0 3.9 4.762 120.663 115.901 13 4 yes 4.038 257 259
1 99 LEU QD 5 no 65.0 4.7 8.570 180.924 172.354 23 8 yes 4.405 417 444
1 100 ASP QB 38 no 70.0 2.4 1.422 58.410 56.988 11 2 yes 4.675 187 200
1 103 VAL QG 55 no 70.0 0.0 0.000 76.088 76.088 8 0 yes 4.259 147 156
1 104 HIS QB 65 no 70.0 3.0 1.713 57.452 55.739 7 0 yes 4.413 140 140
1 105 ASP QB 75 no 20.0 0.0 0.000 50.224 50.224 6 0 yes 4.436 120 120
1 106 ASP QB 74 no 85.0 0.0 0.000 48.549 48.549 6 0 yes 3.836 120 120
1 107 LYS QB 73 no 25.0 0.0 0.000 45.266 45.266 6 0 yes 4.282 120 120
1 112 VAL QG 36 no 60.0 1.2 1.106 91.455 90.349 11 0 yes 4.351 184 197
1 116 CYS QB 83 no 15.0 0.0 0.000 35.930 35.930 4 0 yes 3.732 80 80
1 117 PRO QD 81 no 30.0 0.0 0.000 58.140 58.140 6 4 yes 3.642 120 120
1 117 PRO QG 86 no 75.0 0.0 0.000 44.645 44.645 4 4 yes 3.729 80 80
1 118 VAL QG 6 no 40.0 0.3 0.439 145.235 144.796 22 5 yes 4.517 320 360
stop_
save_
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