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 |
|
|
435312 |
2jyo   |
15596 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jyo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 26.0
_Stereo_assign_list.Deassign_count 101
_Stereo_assign_list.Deassign_percentage 97.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6775.847
_Stereo_assign_list.Total_e_high_states 7187.379
_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 3 ASN QB 60 no 60.0 4.5 3.441 75.914 72.473 7 6 yes 4.108 140 140
1 3 ASN QD 73 no 100.0 2.9 1.347 46.665 45.318 4 4 yes 4.250 80 80
1 4 PHE QB 30 no 75.0 0.4 0.391 108.212 107.821 13 2 yes 4.059 238 239
1 4 PHE QE 91 no 70.0 10.7 0.073 0.686 0.613 1 0 yes 2.029 3 14
1 5 ASP QB 49 yes 80.0 0.4 0.296 76.582 76.287 9 6 yes 4.181 161 163
1 6 CYS QB 20 no 50.0 0.1 0.099 144.824 144.724 17 12 yes 4.456 322 323
1 7 CYS QB 14 no 55.0 5.2 7.197 139.365 132.169 19 11 yes 3.907 376 380
1 8 LEU QD 48 no 85.0 5.5 5.536 101.256 95.721 9 5 yes 4.444 163 179
1 9 GLY QA 36 no 100.0 8.7 5.522 63.143 57.621 11 2 yes 3.786 146 180
1 10 TYR QB 33 no 80.0 8.5 8.326 98.004 89.678 12 4 yes 4.118 192 197
1 10 TYR QD 68 yes 80.0 8.9 2.064 23.102 21.038 5 4 yes 3.954 67 81
1 12 ASP QB 63 no 80.0 0.4 0.190 42.755 42.565 6 0 yes 3.538 120 120
1 13 ARG QB 104 no 95.0 70.3 3.708 5.275 1.567 1 1 yes 2.006 20 20
1 13 ARG QD 103 no 60.0 46.0 0.642 1.397 0.755 1 1 yes 2.515 12 13
1 13 ARG QG 90 no 55.0 38.6 1.380 3.571 2.191 1 0 yes 2.620 20 20
1 14 ILE QG 35 yes 95.0 10.5 7.717 73.226 65.509 11 0 yes 3.800 162 196
1 15 LEU QB 31 yes 100.0 7.2 7.976 111.198 103.222 13 3 yes 4.032 225 260
1 15 LEU QD 6 yes 85.0 4.3 6.082 142.139 136.057 23 12 yes 4.338 342 399
1 16 HIS QB 12 no 100.0 0.8 1.405 165.629 164.223 19 2 yes 4.373 367 374
1 17 PRO QB 50 no 95.0 12.7 7.431 58.562 51.131 8 1 yes 3.789 129 149
1 17 PRO QD 89 yes 100.0 99.9 2.190 2.192 0.002 1 0 no 0.078 0 0
1 18 LYS QB 55 no 100.0 1.9 1.173 62.132 60.959 7 2 yes 3.654 140 140
1 18 LYS QD 102 no 80.0 0.7 0.122 17.146 17.024 1 1 yes 4.273 20 20
1 18 LYS QG 39 yes 75.0 0.2 0.164 93.349 93.185 11 6 yes 4.354 208 215
1 19 PHE QB 28 no 55.0 0.3 0.224 88.091 87.868 13 1 yes 3.642 232 242
1 19 PHE QD 71 yes 80.0 9.8 0.816 8.337 7.521 4 1 yes 2.590 58 74
1 20 ILE QG 17 no 60.0 0.2 0.253 108.620 108.367 18 5 yes 4.213 328 347
1 21 VAL QG 23 yes 90.0 0.8 1.185 149.201 148.016 16 5 yes 4.226 300 316
1 22 GLY QA 52 no 100.0 1.9 1.335 69.406 68.071 7 0 yes 3.784 140 140
1 23 PHE QB 5 no 100.0 3.9 6.429 163.896 157.467 24 4 yes 4.062 440 465
1 23 PHE QD 74 yes 95.0 76.8 2.500 3.257 0.757 3 0 yes 1.061 3 25
1 23 PHE QE 65 yes 95.0 51.3 17.120 33.345 16.225 6 3 yes 3.944 96 108
1 25 ARG QB 80 no 80.0 52.1 7.578 14.556 6.978 2 0 yes 3.815 24 24
1 25 ARG QG 79 no 70.0 49.5 3.000 6.057 3.057 2 0 yes 2.478 20 39
1 26 GLN QB 29 no 60.0 2.4 2.045 84.497 82.452 13 2 yes 4.304 230 247
1 26 GLN QE 24 no 60.0 5.2 4.698 90.862 86.164 16 6 yes 4.056 251 277
1 26 GLN QG 54 no 70.0 3.3 0.941 28.499 27.558 7 2 yes 3.853 111 122
1 27 LEU QB 101 no 100.0 2.7 0.227 8.309 8.082 1 1 yes 3.099 20 20
1 27 LEU QD 53 no 60.0 6.1 1.964 32.373 30.410 7 1 yes 4.019 111 125
1 29 ASN QB 32 no 60.0 0.2 0.128 78.964 78.836 12 4 yes 3.924 216 230
1 29 ASN QD 42 no 65.0 0.3 0.150 50.248 50.098 10 6 yes 4.008 170 183
1 30 GLU QG 40 no 50.0 5.5 3.474 63.691 60.217 10 1 yes 4.129 164 191
1 31 GLY QA 62 yes 90.0 6.2 3.524 56.510 52.987 6 0 yes 3.719 120 120
1 32 CYS QB 10 no 60.0 2.1 3.333 156.440 153.107 20 8 yes 4.451 362 377
1 34 ILE QG 72 no 100.0 12.2 5.950 48.593 42.644 4 2 yes 4.368 78 80
1 35 ASN QB 100 no 100.0 15.1 0.344 2.283 1.939 1 1 yes 3.354 20 20
1 35 ASN QD 16 yes 95.0 6.6 6.889 105.107 98.218 18 4 yes 4.068 288 350
1 37 ILE QG 45 yes 100.0 8.8 7.462 84.672 77.210 9 1 yes 3.790 179 180
1 38 ILE QG 88 no 65.0 47.3 0.367 0.775 0.409 1 0 yes 1.298 4 6
1 39 PHE QB 3 no 100.0 5.8 10.830 185.482 174.652 28 6 yes 4.205 495 520
1 39 PHE QD 66 no 65.0 1.1 0.244 22.802 22.559 5 2 yes 3.939 59 62
1 39 PHE QE 78 no 90.0 42.3 2.380 5.628 3.248 2 0 yes 1.876 33 39
1 40 HIS QB 22 yes 100.0 2.1 2.074 97.645 95.571 16 1 yes 3.531 244 282
1 42 LYS QB 44 no 60.0 0.0 0.028 68.870 68.842 9 1 yes 4.091 165 174
1 42 LYS QD 87 no 60.0 8.9 0.137 1.543 1.406 1 0 yes 2.141 10 18
1 42 LYS QG 99 yes 95.0 2.2 0.183 8.265 8.082 1 1 yes 3.070 20 20
1 43 LYS QB 51 no 55.0 1.8 1.109 62.193 61.083 7 0 yes 3.755 140 140
1 43 LYS QE 98 no 60.0 22.9 0.473 2.063 1.591 1 1 yes 2.447 20 20
1 44 LYS QB 43 no 100.0 2.5 2.077 84.530 82.453 9 0 yes 3.740 180 180
1 45 LEU QD 47 yes 100.0 0.8 0.559 69.721 69.162 9 2 yes 4.415 146 160
1 46 SER QB 21 yes 100.0 2.4 2.526 103.236 100.710 16 0 yes 4.088 271 278
1 47 VAL QG 4 yes 100.0 19.2 43.212 225.354 182.142 27 9 yes 4.211 431 470
1 48 CYS QB 8 yes 100.0 2.5 3.534 141.211 137.677 22 8 yes 4.018 397 400
1 50 ASN QB 26 yes 90.0 2.7 2.903 107.061 104.159 16 15 yes 3.991 302 305
1 50 ASN QD 18 yes 100.0 20.1 26.806 133.228 106.422 18 10 yes 4.242 259 277
1 51 PRO QB 25 no 100.0 13.1 14.665 111.911 97.246 16 11 yes 3.663 265 299
1 51 PRO QD 15 no 25.0 0.4 0.518 115.294 114.775 19 14 yes 3.890 358 378
1 51 PRO QG 38 yes 100.0 28.3 22.424 79.241 56.817 11 6 yes 3.732 177 207
1 52 LYS QD 59 no 45.0 0.5 0.347 72.386 72.039 7 5 yes 4.108 134 138
1 52 LYS QE 97 no 70.0 0.5 0.078 16.439 16.362 1 1 yes 4.267 20 20
1 52 LYS QG 37 no 75.0 4.0 4.266 106.811 102.545 11 5 yes 3.893 205 220
1 53 GLN QB 64 no 100.0 22.3 10.864 48.724 37.860 6 1 yes 3.938 116 120
1 53 GLN QE 27 no 85.0 2.8 3.086 109.557 106.471 15 9 yes 3.933 243 245
1 53 GLN QG 9 no 55.0 1.3 1.711 135.504 133.793 20 5 yes 4.330 327 374
1 55 TRP QB 7 no 100.0 3.4 5.205 154.874 149.669 22 4 yes 3.946 380 420
1 56 VAL QG 1 no 100.0 13.4 30.438 227.195 196.758 32 2 yes 4.310 455 504
1 57 LYS QB 96 no 100.0 0.1 0.019 13.298 13.279 1 1 yes 3.937 20 20
1 57 LYS QD 86 no 100.0 97.9 1.983 2.024 0.042 1 0 no 0.437 0 0
1 57 LYS QG 11 no 100.0 1.4 2.151 155.183 153.032 19 2 yes 3.889 299 342
1 58 TYR QB 67 no 100.0 4.5 2.143 47.388 45.245 5 4 yes 4.152 81 100
1 58 TYR QD 85 no 100.0 83.2 5.948 7.148 1.201 1 0 yes 1.329 14 20
1 58 TYR QE 77 no 100.0 97.3 12.249 12.593 0.344 2 0 no 0.936 0 9
1 59 ILE QG 19 no 40.0 0.2 0.239 122.335 122.097 17 5 yes 4.021 340 340
1 60 VAL QG 2 yes 100.0 7.0 15.355 219.779 204.425 28 4 yes 4.150 507 526
1 61 ARG QB 41 no 100.0 1.3 1.155 86.932 85.777 10 2 yes 4.018 199 200
1 61 ARG QD 95 no 50.0 13.2 0.050 0.378 0.328 1 1 yes 1.535 20 20
1 61 ARG QG 46 no 80.0 0.4 0.318 82.092 81.774 9 2 yes 4.146 180 180
1 62 LEU QB 82 no 100.0 48.5 1.812 3.734 1.923 2 1 yes 1.912 13 33
1 62 LEU QD 81 no 60.0 2.2 0.233 10.482 10.249 2 1 yes 3.742 21 25
1 63 LEU QB 34 no 70.0 0.5 0.608 116.495 115.887 12 5 yes 4.063 240 240
1 63 LEU QD 13 no 95.0 5.0 7.763 156.648 148.886 19 7 yes 4.290 334 370
1 64 SER QB 84 no 40.0 18.5 0.106 0.575 0.468 1 0 yes 1.459 3 10
1 65 LYS QB 57 no 45.0 2.3 1.691 74.067 72.377 7 4 yes 4.219 140 140
1 66 LYS QB 56 no 55.0 0.1 0.050 62.415 62.365 7 3 yes 4.191 140 140
1 66 LYS QD 94 no 70.0 0.9 0.142 16.439 16.297 1 1 yes 4.234 20 20
1 66 LYS QE 93 no 70.0 0.9 0.143 16.439 16.296 1 1 yes 4.226 20 20
1 66 LYS QG 70 no 55.0 0.4 0.115 31.050 30.936 4 1 yes 4.254 72 79
1 67 VAL QG 76 no 45.0 2.3 0.127 5.604 5.477 2 0 yes 2.807 25 27
1 68 LYS QB 69 yes 75.0 0.9 0.345 37.079 36.734 4 0 yes 3.962 80 80
1 68 LYS QD 92 no 60.0 0.2 0.031 16.439 16.408 1 1 yes 4.159 20 20
1 68 LYS QE 83 no 50.0 0.2 0.069 30.489 30.419 2 2 yes 4.121 40 40
1 69 ASN QB 58 no 55.0 0.4 0.275 78.495 78.219 7 5 yes 4.066 140 140
1 69 ASN QD 61 yes 100.0 6.3 4.430 70.552 66.122 7 7 yes 4.250 127 133
1 70 MET QB 75 yes 80.0 13.5 2.902 21.537 18.635 3 1 yes 3.498 50 54
stop_
save_
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