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 |
|
|
644687 |
6qk6   |
34356 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qk6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 43.3
_Stereo_assign_list.Deassign_count 78
_Stereo_assign_list.Deassign_percentage 86.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7713.411
_Stereo_assign_list.Total_e_high_states 8885.003
_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 LYS QB 87 no 85.0 13.9 3.095 22.188 19.093 2 0 yes 5.455 20 20
1 4 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LYS QE 88 no 80.0 55.8 0.028 0.051 0.022 1 0 no 0.622 0 3
1 6 LYS QB 68 no 50.0 2.9 1.951 66.747 64.797 6 3 yes 6.800 80 80
1 6 LYS QD 86 no 45.0 1.6 0.620 37.812 37.192 2 0 yes 8.227 27 29
1 6 LYS QE 80 no 70.0 7.2 2.930 40.713 37.783 4 2 yes 5.794 42 43
1 6 LYS QG 66 no 65.0 3.1 3.266 104.568 101.303 6 1 yes 9.067 82 86
1 7 GLY QA 35 no 60.0 7.2 8.257 114.900 106.643 15 4 yes 7.710 89 96
1 8 GLU QB 83 no 55.0 14.5 6.177 42.653 36.476 3 1 yes 5.678 40 40
1 8 GLU QG 76 no 50.0 2.0 1.481 73.975 72.494 5 2 yes 6.434 64 69
1 9 LYS QB 4 yes 95.0 21.1 45.839 216.843 171.004 34 9 yes 7.292 163 179
1 9 LYS QD 77 no 70.0 14.7 12.264 83.203 70.939 5 3 yes 6.684 60 60
1 9 LYS QE 78 no 75.0 11.3 3.941 35.006 31.065 5 4 yes 4.548 45 46
1 9 LYS QG 25 no 50.0 7.0 11.349 162.800 151.451 19 5 yes 8.338 159 171
1 10 CYS QB 26 yes 100.0 23.4 33.313 142.083 108.771 19 7 yes 8.006 80 82
1 12 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 CYS QB 9 yes 100.0 6.1 4.564 74.617 70.053 30 5 yes 5.648 60 60
1 15 ARG QB 47 no 45.0 11.2 0.820 7.299 6.480 11 2 yes 2.929 20 25
1 15 ARG QD 75 no 45.0 9.8 1.654 16.854 15.200 5 2 yes 5.269 20 20
1 15 ARG QG 50 no 80.0 6.6 1.643 25.023 23.380 10 1 yes 5.719 22 28
1 16 SER QB 49 no 65.0 3.6 4.101 112.980 108.879 11 7 yes 5.449 142 151
1 17 GLU QB 71 yes 100.0 100.0 1.155 1.155 0.000 5 0 no 0.027 0 0
1 17 GLU QG 57 yes 100.0 97.4 1.212 1.245 0.033 8 1 no 0.180 0 0
1 18 PRO QB 59 yes 100.0 99.5 1.395 1.402 0.007 8 4 no 0.153 0 0
1 18 PRO QD 46 yes 100.0 39.4 42.720 108.499 65.779 12 5 yes 5.680 80 81
1 18 PRO QG 69 yes 100.0 42.2 59.477 140.963 81.487 6 4 yes 5.157 100 100
1 19 CYS QB 13 yes 85.0 30.8 0.604 1.961 1.356 26 4 no 0.167 0 0
1 20 GLN QB 8 yes 100.0 51.9 29.076 56.018 26.942 31 8 yes 4.938 40 44
1 20 GLN QE 23 no 35.0 0.0 0.089 289.242 289.153 20 12 yes 6.309 241 243
1 20 GLN QG 17 yes 100.0 15.0 8.419 55.962 47.543 24 7 yes 4.675 100 100
1 21 CYS QB 7 yes 100.0 21.2 12.913 60.883 47.970 32 9 yes 4.914 40 40
1 22 GLY QA 53 yes 95.0 17.6 18.840 107.249 88.409 10 3 yes 5.612 80 80
1 23 SER QB 90 yes 80.0 11.4 3.864 33.802 29.938 1 1 yes 7.069 20 20
1 24 LYS QB 55 no 45.0 1.4 0.631 44.166 43.536 8 0 yes 5.303 63 74
1 24 LYS QG 63 no 80.0 7.6 9.756 129.065 119.309 7 2 yes 7.660 100 101
1 25 CYS QB 44 yes 100.0 42.3 37.308 88.216 50.908 12 3 yes 5.860 41 45
1 26 GLN QB 28 yes 100.0 99.4 2.924 2.942 0.018 18 3 no 0.237 0 0
1 26 GLN QG 56 no 65.0 1.5 0.743 48.608 47.865 8 1 yes 4.924 80 82
1 27 CYS QB 38 yes 100.0 42.2 12.584 29.824 17.240 14 2 yes 4.530 20 20
1 28 GLY QA 11 yes 85.0 7.5 9.894 131.727 121.833 27 10 yes 8.141 112 124
1 29 GLU QB 29 yes 100.0 13.3 31.241 234.263 203.022 18 6 yes 8.041 181 181
1 29 GLU QG 41 no 65.0 8.2 16.308 199.849 183.541 14 7 yes 8.380 149 159
1 30 GLY QA 42 no 70.0 6.6 17.873 268.871 250.998 13 9 yes 7.406 200 200
1 31 CYS QB 43 yes 100.0 11.3 13.174 116.117 102.943 12 3 yes 4.806 100 100
1 33 CYS QB 19 no 100.0 12.5 47.769 383.527 335.758 23 4 yes 8.010 294 296
1 36 CYS QB 6 no 100.0 13.4 6.625 49.613 42.988 32 6 yes 5.607 41 57
1 37 LYS QB 37 no 70.0 9.3 18.377 198.539 180.161 14 2 yes 6.523 200 200
1 37 LYS QD 34 no 70.0 4.2 15.704 377.527 361.822 15 2 yes 8.545 220 231
1 37 LYS QE 65 no 70.0 1.2 1.188 95.410 94.222 6 1 yes 8.532 69 82
1 37 LYS QG 36 no 60.0 1.6 3.295 209.786 206.490 14 0 yes 8.083 189 202
1 39 CYS QB 12 no 65.0 1.7 4.787 277.547 272.761 27 13 yes 7.301 320 323
1 40 ASN QB 33 yes 100.0 39.7 37.556 94.654 57.098 17 6 yes 5.664 60 60
1 40 ASN QD 10 yes 95.0 4.9 9.854 202.127 192.274 28 4 yes 5.359 260 298
1 41 CYS QB 3 yes 100.0 31.8 14.774 46.518 31.744 34 2 yes 4.921 20 20
1 43 SER QB 82 no 85.0 95.3 0.080 0.084 0.004 3 0 no 0.501 0 1
1 44 ASP QB 61 no 40.0 11.2 5.394 48.183 42.789 7 0 yes 6.022 40 40
1 45 GLY QA 51 yes 100.0 27.4 27.725 101.217 73.492 10 2 yes 5.078 100 100
1 46 CYS QB 16 yes 85.0 3.0 5.575 183.192 177.617 24 4 yes 5.734 180 180
1 47 LYS QB 32 yes 95.0 88.8 2.294 2.585 0.290 17 4 no 0.831 0 9
1 47 LYS QD 81 no 50.0 35.3 0.024 0.068 0.044 3 0 no 0.462 0 0
1 47 LYS QG 72 yes 100.0 31.8 3.670 11.525 7.855 5 1 yes 3.208 26 41
1 48 CYS QB 2 no 100.0 4.2 5.551 132.356 126.805 37 14 yes 5.876 75 143
1 49 GLY QA 45 no 100.0 6.5 11.066 169.557 158.491 12 4 yes 6.209 140 140
1 50 LYS QB 39 yes 100.0 30.7 42.048 137.006 94.958 14 5 yes 5.494 100 100
1 50 LYS QD 74 no 95.0 37.9 57.888 152.823 94.935 5 2 yes 5.771 100 100
1 50 LYS QE 73 yes 85.0 6.4 2.957 46.197 43.240 5 2 yes 4.857 40 42
1 50 LYS QG 24 yes 100.0 32.5 51.193 157.444 106.251 19 5 yes 6.041 120 120
1 51 GLU QB 62 no 65.0 5.2 2.837 54.515 51.678 7 2 yes 5.224 60 71
1 51 GLU QG 64 no 65.0 7.6 3.478 45.863 42.385 6 0 yes 5.901 80 82
1 52 CYS QB 5 yes 100.0 38.7 29.345 75.794 46.449 32 4 yes 6.047 40 40
1 54 GLY QA 27 yes 100.0 19.8 45.597 230.414 184.817 19 10 yes 7.847 180 183
1 55 PRO QB 31 no 100.0 24.4 62.860 257.221 194.361 17 3 yes 6.480 182 226
1 55 PRO QD 20 yes 95.0 8.4 1.502 17.835 16.333 21 6 yes 3.438 57 60
1 55 PRO QG 40 no 100.0 14.8 16.641 112.306 95.664 14 7 yes 4.357 133 138
1 56 ASP QB 52 no 50.0 11.0 18.458 168.210 149.751 10 3 yes 6.238 100 100
1 57 SER QB 48 no 60.0 11.8 13.628 115.774 102.146 11 3 yes 7.062 120 120
1 58 CYS QB 54 no 70.0 6.1 6.152 101.524 95.372 9 2 yes 6.576 100 100
1 59 LYS QB 70 no 50.0 12.0 6.352 53.054 46.702 5 0 yes 5.719 60 60
1 59 LYS QD 84 no 70.0 2.9 2.444 84.500 82.056 2 0 yes 8.003 40 40
1 59 LYS QG 60 no 40.0 6.2 2.594 41.606 39.012 7 0 yes 6.414 54 61
1 60 CYS QB 21 yes 100.0 16.0 9.890 61.893 52.004 21 11 yes 5.691 40 40
1 61 GLY QA 58 no 65.0 3.0 4.472 149.326 144.854 8 4 yes 7.936 100 103
1 62 SER QB 67 no 65.0 10.6 13.171 124.684 111.513 6 2 yes 8.231 80 81
1 64 CYS QB 1 yes 100.0 8.6 18.499 215.504 197.005 40 18 yes 7.151 163 172
1 65 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 CYS QB 14 yes 100.0 50.1 23.891 47.660 23.768 26 8 yes 5.244 20 20
1 67 LYS QB 22 no 90.0 8.4 3.850 45.781 41.931 20 4 yes 4.869 76 160
1 67 LYS QD 18 yes 85.0 5.5 5.804 106.354 100.550 24 10 yes 5.685 61 61
1 67 LYS QE 30 yes 90.0 12.9 19.758 152.796 133.037 18 7 yes 6.331 122 123
1 67 LYS QG 15 yes 100.0 43.7 5.485 12.564 7.079 25 8 yes 3.188 21 22
stop_
save_
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