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 |
|
|
437660 |
2k3j   |
15763 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k3j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 32.6
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 52.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 123.869
_Stereo_assign_list.Total_e_high_states 268.519
_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 45 GLY QA 86 no 80.0 56.0 0.020 0.035 0.015 1 0 no 0.613 0 2
1 46 LEU QB 50 no 80.0 43.3 0.233 0.538 0.305 8 1 no 0.686 0 6
1 46 LEU QD 84 no 15.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 47 ILE QG 47 yes 100.0 83.1 7.026 8.456 1.430 9 1 yes 2.243 8 18
1 48 LEU QB 7 yes 90.0 47.7 0.145 0.304 0.159 20 2 no 0.678 0 1
1 48 LEU QD 48 yes 95.0 97.5 6.147 6.304 0.157 9 7 no 0.623 0 3
1 49 PRO QB 64 yes 100.0 81.3 0.133 0.164 0.031 5 0 no 0.368 0 0
1 49 PRO QG 77 no 65.0 98.6 0.005 0.006 0.000 3 0 no 0.037 0 0
1 50 ASN QB 66 no 95.0 86.3 0.327 0.379 0.052 5 1 no 0.569 0 1
1 50 ASN QD 4 yes 95.0 49.5 5.821 11.748 5.927 23 12 yes 4.147 29 52
1 51 GLY QA 38 yes 100.0 97.6 1.993 2.042 0.049 10 0 no 0.799 0 2
1 52 ASN QB 11 no 100.0 89.1 4.799 5.386 0.587 17 7 yes 0.843 0 15
1 52 ASN QD 9 yes 90.0 32.7 4.327 13.241 8.915 20 9 yes 2.016 15 41
1 53 ILE QG 13 yes 90.0 42.1 2.024 4.805 2.781 16 1 yes 2.265 19 38
1 54 ASN QB 14 no 100.0 93.7 0.506 0.540 0.034 15 0 no 0.764 0 1
1 54 ASN QD 20 no 85.0 68.7 0.399 0.581 0.182 14 6 no 0.880 0 10
1 55 TRP QB 31 no 70.0 8.8 0.038 0.429 0.391 11 0 yes 1.025 1 11
1 56 ASN QB 61 yes 100.0 97.8 1.101 1.126 0.025 6 1 no 0.538 0 1
1 56 ASN QD 83 no 65.0 63.1 0.019 0.031 0.011 2 0 no 0.305 0 0
1 57 CYS QB 15 no 95.0 45.9 1.147 2.498 1.352 15 6 yes 1.666 5 26
1 60 LEU QB 27 no 100.0 67.0 2.274 3.395 1.121 13 2 yes 1.095 1 32
1 60 LEU QD 26 no 70.0 25.7 0.370 1.439 1.069 13 2 yes 1.211 2 20
1 61 GLY QA 75 no 40.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 62 GLY QA 85 no 100.0 52.8 2.428 4.600 2.172 1 0 yes 2.803 13 17
1 63 MET QB 60 no 100.0 18.4 0.012 0.067 0.055 6 0 no 0.598 0 3
1 63 MET QG 74 no 55.0 2.3 0.028 1.230 1.202 4 0 yes 1.902 10 19
1 65 SER QB 82 no 60.0 100.0 0.440 0.440 0.000 2 0 no 0.052 0 0
1 66 GLY QA 21 no 65.0 16.9 0.767 4.532 3.765 14 8 yes 2.099 8 21
1 67 PRO QB 32 no 55.0 3.1 0.051 1.650 1.599 11 2 yes 1.974 5 17
1 67 PRO QD 35 no 70.0 37.9 0.223 0.589 0.366 11 7 no 0.623 0 2
1 67 PRO QG 41 no 70.0 13.5 0.536 3.977 3.441 10 3 yes 1.591 7 18
1 68 CYS QB 57 no 100.0 25.2 3.023 11.997 8.974 7 3 yes 2.816 40 42
1 69 GLY QA 19 yes 75.0 59.6 0.299 0.502 0.203 14 3 no 0.759 0 3
1 70 GLU QB 52 no 70.0 36.9 0.236 0.640 0.404 8 2 yes 0.828 0 18
1 70 GLU QG 53 yes 85.0 22.4 0.525 2.342 1.817 8 4 yes 1.667 4 12
1 71 GLN QB 34 no 100.0 89.2 0.511 0.573 0.062 11 5 no 0.064 0 0
1 71 GLN QE 10 no 100.0 49.3 16.895 34.244 17.349 20 14 yes 3.189 63 99
1 71 GLN QG 42 no 100.0 95.2 2.075 2.179 0.104 10 5 no 0.962 0 1
1 72 PHE QB 40 yes 100.0 98.9 2.678 2.709 0.031 10 2 no 0.440 0 0
1 73 LYS QB 8 yes 75.0 45.9 0.413 0.899 0.487 20 7 no 0.792 0 10
1 73 LYS QD 6 yes 90.0 33.2 2.047 6.167 4.120 20 2 yes 2.686 22 38
1 73 LYS QG 17 no 50.0 45.0 0.647 1.436 0.790 14 0 yes 1.532 10 29
1 74 SER QB 12 yes 95.0 43.4 1.338 3.085 1.747 17 11 yes 1.225 1 5
1 76 PHE QB 59 no 60.0 100.0 0.209 0.209 0.000 6 0 no 0.000 0 0
1 77 SER QB 73 no 80.0 62.1 0.546 0.880 0.334 4 0 yes 1.053 2 8
1 78 CYS QB 5 no 100.0 56.1 2.341 4.170 1.829 22 8 yes 1.475 10 42
1 79 PHE QB 70 yes 85.0 16.5 0.382 2.314 1.932 5 3 yes 1.807 7 11
1 80 HIS QB 30 yes 75.0 35.1 0.336 0.957 0.620 12 0 yes 1.919 5 7
1 81 TYR QB 54 no 100.0 100.0 1.845 1.845 0.000 7 0 no 0.033 0 0
1 82 SER QB 46 yes 95.0 63.5 2.282 3.594 1.312 9 1 yes 1.785 4 16
1 84 GLU QB 25 no 100.0 70.9 5.449 7.687 2.237 13 2 yes 2.022 9 21
1 85 GLU QB 72 no 85.0 10.5 0.006 0.061 0.055 4 0 no 0.711 0 2
1 85 GLU QG 81 no 65.0 3.9 0.003 0.065 0.063 2 0 no 0.743 0 1
1 86 ILE QG 71 no 40.0 25.9 0.074 0.287 0.213 4 0 no 0.993 0 6
1 87 LYS QB 65 no 95.0 77.7 4.883 6.287 1.404 5 1 yes 1.973 10 15
1 87 LYS QD 69 no 65.0 55.6 2.311 4.159 1.848 5 2 yes 2.721 12 18
1 87 LYS QE 49 no 65.0 32.6 0.339 1.038 0.699 8 1 yes 1.770 5 11
1 87 LYS QG 80 no 55.0 20.2 0.219 1.082 0.863 2 0 yes 1.963 6 14
1 88 GLY QA 44 no 75.0 24.5 0.082 0.332 0.251 9 0 yes 1.372 2 6
1 89 SER QB 23 yes 80.0 21.3 0.297 1.398 1.101 13 1 yes 1.676 8 23
1 90 ASP QB 78 yes 75.0 52.2 0.979 1.876 0.898 3 1 yes 2.213 3 8
1 91 CYS QB 68 no 100.0 89.4 1.876 2.098 0.223 5 2 no 0.462 0 0
1 92 VAL QG 1 no 55.0 77.4 7.973 10.302 2.329 29 3 yes 2.898 67 118
1 94 GLN QB 29 no 100.0 95.6 0.716 0.749 0.033 13 9 no 0.462 0 0
1 94 GLN QE 16 no 50.0 31.1 0.270 0.869 0.599 15 8 yes 1.026 1 13
1 94 GLN QG 36 yes 95.0 49.9 0.894 1.791 0.897 11 8 no 0.545 0 1
1 95 PHE QB 43 no 100.0 88.7 1.051 1.185 0.134 9 0 no 0.423 0 0
1 96 ARG QG 51 no 90.0 43.6 3.477 7.970 4.493 8 2 yes 1.254 2 2
1 100 GLU QB 58 yes 100.0 76.9 0.963 1.252 0.289 6 0 yes 1.018 1 7
1 100 GLU QG 45 no 65.0 79.5 0.152 0.191 0.039 9 1 no 0.260 0 0
1 101 CYS QB 3 no 100.0 12.4 0.777 6.257 5.480 24 11 yes 2.396 35 63
1 102 MET QB 76 no 100.0 100.0 0.465 0.465 0.000 3 0 no 0.000 0 0
1 102 MET QG 37 no 100.0 97.3 3.144 3.232 0.089 10 0 no 0.681 0 2
1 103 GLN QB 39 yes 100.0 97.6 1.018 1.043 0.025 10 2 no 0.408 0 0
1 103 GLN QE 62 yes 85.0 94.3 4.147 4.396 0.249 6 4 no 0.254 0 0
1 103 GLN QG 63 no 60.0 72.9 1.738 2.383 0.645 5 0 yes 1.765 3 12
1 104 LYS QB 24 yes 95.0 12.7 0.595 4.667 4.072 13 2 yes 1.202 4 19
1 104 LYS QG 22 no 60.0 3.2 0.036 1.135 1.099 13 0 yes 1.356 7 27
1 105 TYR QB 56 yes 100.0 83.5 5.370 6.428 1.058 7 1 yes 1.382 10 20
1 106 PRO QB 79 no 100.0 97.1 0.443 0.456 0.013 2 0 no 0.223 0 0
1 106 PRO QD 18 no 100.0 79.8 0.554 0.695 0.141 14 1 no 0.688 0 5
1 106 PRO QG 55 no 100.0 55.8 0.283 0.508 0.224 7 1 no 0.794 0 6
1 107 ASP QB 28 no 90.0 20.8 0.884 4.258 3.374 13 3 yes 1.109 1 12
1 108 LEU QB 33 yes 100.0 69.1 7.977 11.544 3.567 11 3 no 0.682 0 8
1 108 LEU QD 2 no 55.0 3.5 0.182 5.176 4.994 29 7 yes 2.362 32 69
1 109 TYR QB 67 yes 100.0 77.8 3.039 3.907 0.868 5 2 no 0.866 0 3
stop_
save_
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