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 |
|
|
546266 |
2rsd   |
11469 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 47.1
_Stereo_assign_list.Deassign_count 86
_Stereo_assign_list.Deassign_percentage 98.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9739.612
_Stereo_assign_list.Total_e_high_states 11188.169
_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 4 SER QB 83 yes 80.0 12.5 7.813 62.296 54.483 4 2 yes 6.102 40 40
1 5 PHE QB 77 no 80.0 5.6 3.986 70.853 66.867 6 0 yes 7.624 71 75
1 6 GLN QB 46 yes 90.0 8.0 16.835 210.780 193.946 15 0 yes 8.120 160 162
1 6 GLN QE 64 no 100.0 15.0 38.989 260.568 221.579 12 8 yes 7.120 139 157
1 7 PRO QB 82 no 100.0 4.1 1.334 32.554 31.220 4 0 yes 4.342 42 60
1 7 PRO QG 72 yes 100.0 4.5 5.915 131.454 125.539 8 4 yes 5.540 100 100
1 8 GLU QB 51 yes 100.0 5.7 10.021 177.143 167.122 15 5 yes 7.541 140 140
1 10 LYS QB 33 no 100.0 30.3 32.515 107.433 74.918 20 4 yes 4.782 120 139
1 10 LYS QG 44 yes 100.0 7.4 13.801 186.455 172.654 16 2 yes 7.491 160 180
1 11 VAL QG 7 yes 100.0 15.8 12.969 82.265 69.295 32 4 yes 4.651 120 180
1 12 ARG QB 37 no 100.0 4.2 8.303 195.614 187.310 19 7 yes 7.904 180 180
1 12 ARG QD 71 yes 100.0 6.9 6.221 89.981 83.760 8 2 yes 5.541 80 84
1 12 ARG QG 79 yes 100.0 26.0 13.164 50.633 37.468 5 0 yes 4.430 60 80
1 13 CYS QB 26 no 100.0 20.5 14.217 69.363 55.146 22 2 yes 4.215 100 120
1 14 ILE QG 22 yes 100.0 2.1 8.391 407.659 399.268 25 9 yes 7.598 240 242
1 15 CYS QB 41 no 100.0 21.5 28.593 132.926 104.332 17 2 yes 5.063 140 140
1 16 SER QB 87 yes 95.0 1.1 0.380 35.358 34.978 2 0 yes 5.896 20 40
1 17 SER QB 57 no 100.0 24.8 12.120 48.775 36.656 13 0 yes 4.222 60 61
1 19 MET QB 70 no 75.0 7.3 6.009 81.760 75.751 9 0 yes 5.753 109 138
1 19 MET QG 76 no 45.0 1.0 0.550 54.077 53.527 6 0 yes 5.614 67 70
1 20 VAL QG 29 yes 100.0 23.5 33.776 143.966 110.190 21 2 yes 5.461 137 155
1 21 ASN QB 42 yes 100.0 26.1 16.488 63.067 46.579 17 7 yes 3.688 100 100
1 21 ASN QD 5 no 100.0 12.0 19.562 163.095 143.533 41 24 yes 5.347 220 230
1 23 SER QB 6 no 100.0 26.0 79.725 306.788 227.063 36 20 yes 5.942 303 338
1 24 MET QB 28 no 100.0 14.3 16.583 116.340 99.757 21 0 yes 6.559 107 139
1 24 MET QG 14 yes 100.0 16.7 45.956 275.208 229.252 28 4 yes 6.082 320 357
1 25 ILE QG 56 no 70.0 1.2 0.354 29.503 29.149 13 0 yes 4.758 40 40
1 26 GLN QB 52 yes 100.0 15.5 10.416 67.136 56.721 15 7 yes 4.007 80 80
1 26 GLN QE 2 no 100.0 14.9 38.878 260.442 221.564 48 25 yes 6.508 240 240
1 26 GLN QG 18 no 100.0 15.9 15.518 97.746 82.227 26 7 yes 5.317 120 120
1 27 CYS QB 11 no 100.0 9.3 17.395 186.690 169.294 29 3 yes 7.680 160 160
1 28 GLU QB 47 yes 100.0 36.8 17.167 46.606 29.438 15 2 yes 4.118 60 60
1 28 GLU QG 40 yes 95.0 10.9 6.366 58.252 51.886 17 2 yes 5.167 80 125
1 29 ASP QB 17 no 100.0 33.6 40.937 122.005 81.068 27 5 yes 4.744 120 176
1 30 GLN QB 38 no 40.0 1.2 2.763 233.812 231.050 19 8 yes 7.104 180 180
1 30 GLN QE 78 no 100.0 0.0 0.000 27.897 27.897 6 4 yes 4.135 40 40
1 31 ARG QB 69 yes 100.0 35.9 16.058 44.757 28.699 9 0 yes 3.975 80 111
1 31 ARG QD 81 no 85.0 0.1 0.034 35.534 35.500 4 0 yes 4.977 40 40
1 32 CYS QB 30 no 70.0 3.7 4.046 109.934 105.888 21 3 yes 5.298 141 157
1 33 GLN QE 16 no 100.0 11.5 21.428 186.195 164.767 28 14 yes 7.093 160 167
1 33 GLN QG 12 yes 100.0 21.4 39.084 182.759 143.674 29 10 yes 5.906 219 242
1 34 VAL QG 3 no 100.0 37.1 58.752 158.209 99.456 46 24 yes 5.569 100 100
1 35 TRP QB 36 yes 100.0 14.9 23.844 160.143 136.299 19 2 yes 5.446 180 218
1 36 GLN QB 35 no 100.0 6.3 7.147 112.653 105.507 20 8 yes 5.293 120 120
1 36 GLN QE 4 no 100.0 23.2 90.432 389.528 299.095 46 30 yes 7.848 280 280
1 36 GLN QG 24 no 95.0 3.6 6.897 192.943 186.046 24 7 yes 7.481 160 160
1 37 HIS QB 10 no 100.0 25.1 26.897 106.991 80.094 30 10 yes 4.951 140 140
1 38 LEU QB 13 no 100.0 1.3 2.947 229.917 226.970 29 14 yes 6.605 260 260
1 38 LEU QD 1 yes 100.0 7.0 39.870 573.595 533.725 48 14 yes 8.228 542 601
1 39 ASN QB 63 yes 100.0 39.3 25.930 65.928 39.999 12 4 yes 4.444 97 106
1 39 ASN QD 55 no 40.0 1.6 0.638 40.310 39.672 14 8 yes 5.274 40 40
1 40 CYS QB 15 yes 100.0 31.3 46.100 147.379 101.279 28 8 yes 5.187 140 205
1 41 VAL QG 8 no 100.0 32.7 39.569 121.062 81.493 31 9 yes 5.594 80 95
1 42 LEU QB 48 yes 100.0 32.2 27.758 86.337 58.579 15 3 yes 4.628 100 120
1 42 LEU QD 21 yes 100.0 48.3 10.595 21.920 11.325 25 7 yes 2.595 60 60
1 43 ILE QG 62 yes 95.0 9.3 13.912 149.885 135.973 12 1 yes 7.981 118 136
1 44 PRO QB 45 yes 100.0 10.1 15.622 154.898 139.276 15 0 yes 4.904 200 200
1 44 PRO QD 23 yes 100.0 4.0 6.887 172.253 165.365 24 0 yes 7.275 176 200
1 45 ASP QB 80 no 60.0 18.8 4.318 22.968 18.650 4 0 yes 4.131 40 43
1 46 LYS QB 73 yes 85.0 33.4 4.174 12.482 8.309 7 3 yes 4.055 20 21
1 47 PRO QD 65 yes 95.0 1.9 3.008 160.245 157.236 11 2 yes 7.504 80 89
1 49 GLU QB 27 no 35.0 2.7 2.696 99.963 97.267 22 6 yes 5.147 180 185
1 49 GLU QG 32 no 80.0 6.0 11.175 184.848 173.673 21 5 yes 7.953 201 218
1 50 SER QB 61 yes 100.0 5.5 10.930 197.643 186.713 12 0 yes 7.808 140 140
1 52 GLU QB 68 no 90.0 7.8 3.828 49.171 45.343 9 0 yes 4.474 78 98
1 52 GLU QG 75 yes 75.0 11.6 6.656 57.563 50.907 6 0 yes 5.497 60 73
1 54 PRO QB 85 yes 100.0 53.0 10.631 20.063 9.432 3 0 yes 2.919 40 40
1 54 PRO QD 50 no 100.0 7.6 5.970 78.323 72.352 15 4 yes 5.907 60 60
1 54 PRO QG 66 yes 100.0 4.9 3.944 80.135 76.190 10 0 yes 6.544 80 84
1 55 PRO QB 86 no 100.0 100.0 0.287 0.287 0.000 2 0 no 0.000 0 0
1 56 VAL QG 25 no 60.0 16.1 8.590 53.384 44.794 23 4 yes 6.277 60 62
1 57 PHE QB 60 no 100.0 2.2 2.026 91.189 89.163 12 0 yes 5.861 100 100
1 58 TYR QB 9 no 100.0 5.0 19.672 391.332 371.660 31 12 yes 7.315 323 373
1 59 CYS QB 19 yes 100.0 16.8 21.914 130.823 108.908 26 10 yes 6.335 160 166
1 60 GLU QB 67 no 100.0 30.6 17.417 56.917 39.500 10 2 yes 4.198 62 80
1 60 GLU QG 43 yes 100.0 20.4 17.750 87.019 69.268 16 2 yes 5.922 100 100
1 61 LEU QB 54 yes 100.0 22.0 25.446 115.911 90.465 14 3 yes 5.901 100 100
1 61 LEU QD 20 no 85.0 8.4 14.929 177.921 162.992 25 6 yes 6.948 137 139
1 62 CYS QB 34 yes 100.0 15.4 27.395 177.603 150.208 20 6 yes 5.874 214 220
1 63 ARG QB 39 yes 100.0 8.7 23.423 269.752 246.329 18 4 yes 8.615 224 225
1 63 ARG QG 31 yes 100.0 10.4 19.733 189.923 170.189 21 4 yes 6.306 202 225
1 64 LEU QB 49 no 100.0 11.6 8.848 76.072 67.225 15 4 yes 5.918 96 100
1 64 LEU QD 58 yes 100.0 20.3 8.246 40.603 32.357 13 4 yes 5.893 20 26
1 65 SER QB 74 no 70.0 13.3 6.633 50.043 43.410 6 0 yes 5.934 68 72
1 66 ARG QB 53 yes 100.0 21.5 13.822 64.201 50.379 14 0 yes 5.153 101 111
1 66 ARG QD 59 no 50.0 13.6 15.138 111.157 96.019 12 0 yes 7.000 84 90
1 68 ASP QB 84 no 65.0 13.6 1.494 10.998 9.504 3 0 yes 4.082 20 20
stop_
save_
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