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 |
|
|
416445 |
2djm   |
7083 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2djm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 13.6
_Stereo_assign_list.Deassign_count 71
_Stereo_assign_list.Deassign_percentage 64.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 215.024
_Stereo_assign_list.Total_e_high_states 336.812
_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 SER QB 84 no 93.3 0.0 0.000 0.316 0.316 10 0 no 0.876 0 8
1 4 PRO QB 58 no 53.3 8.0 0.448 5.581 5.133 14 4 yes 3.266 24 40
1 4 PRO QD 94 no 6.7 100.0 0.006 0.006 0.000 9 5 no 0.000 0 0
1 4 PRO QG 67 yes 86.7 89.1 0.731 0.820 0.090 13 5 no 0.785 0 2
1 5 SER QB 98 no 80.0 26.1 0.057 0.218 0.161 8 0 yes 1.020 1 2
1 6 SER QB 93 no 60.0 87.7 0.485 0.552 0.068 9 0 no 0.831 0 1
1 8 SER QB 43 no 100.0 96.4 0.366 0.380 0.014 16 1 no 0.262 0 0
1 9 VAL QG 8 no 100.0 83.4 9.150 10.975 1.825 29 6 yes 1.468 14 19
1 10 GLN QB 57 no 33.3 4.0 0.042 1.046 1.004 14 4 yes 0.947 0 27
1 10 GLN QE 101 no 53.3 70.8 0.069 0.097 0.028 8 7 no 0.552 0 1
1 10 GLN QG 59 no 100.0 96.5 0.099 0.103 0.004 14 5 no 0.385 0 0
1 11 LEU QB 55 no 60.0 12.7 0.048 0.379 0.331 14 3 yes 0.736 0 14
1 11 LEU QD 7 no 93.3 98.4 5.413 5.500 0.087 31 7 no 0.622 0 2
1 12 ASP QB 22 yes 100.0 95.3 0.618 0.648 0.030 19 0 no 0.656 0 1
1 13 SER QB 103 no 60.0 23.4 0.172 0.735 0.563 7 0 yes 1.142 4 11
1 14 TYR QB 15 no 100.0 55.1 0.196 0.356 0.160 22 4 no 0.521 0 2
1 15 ASN QB 19 no 80.0 43.1 0.654 1.518 0.864 20 8 no 0.309 0 0
1 15 ASN QD 62 yes 100.0 82.3 2.548 3.095 0.547 14 8 yes 0.954 0 13
1 16 TYR QB 36 no 93.3 73.5 3.755 5.112 1.357 17 2 yes 1.571 11 14
1 17 ASP QB 92 no 100.0 0.0 0.000 0.049 0.049 9 0 no 0.606 0 1
1 18 GLY QA 77 yes 93.3 56.3 0.569 1.010 0.441 11 0 yes 2.222 1 2
1 19 SER QB 76 no 53.3 21.3 0.517 2.426 1.909 11 0 yes 1.132 7 37
1 21 PHE QB 16 no 80.0 29.5 0.501 1.699 1.198 21 2 yes 1.190 3 26
1 22 SER QB 75 no 80.0 11.4 0.272 2.375 2.103 11 0 yes 1.536 12 21
1 23 GLY QA 41 no 86.7 63.3 1.192 1.882 0.690 16 0 yes 1.038 1 14
1 26 TYR QB 25 yes 100.0 48.3 1.375 2.849 1.473 18 0 yes 1.184 15 17
1 27 VAL QG 4 no 100.0 91.9 4.696 5.110 0.414 34 4 yes 0.857 0 10
1 29 ASN QB 29 no 46.7 22.8 0.099 0.434 0.335 18 8 yes 1.119 1 7
1 29 ASN QD 88 no 100.0 63.6 0.644 1.014 0.369 10 8 yes 1.422 1 2
1 30 ILE QG 54 no 66.7 49.2 1.094 2.222 1.128 14 0 yes 1.642 6 12
1 32 TYR QB 53 no 100.0 36.6 6.462 17.678 11.216 14 0 yes 3.165 30 33
1 33 SER QB 97 no 100.0 16.6 0.002 0.012 0.010 8 0 no 0.188 0 0
1 34 LYS QB 99 no 100.0 97.4 0.975 1.001 0.026 8 2 no 0.240 0 0
1 34 LYS QD 102 no 40.0 25.3 0.040 0.158 0.118 7 0 no 0.872 0 2
1 34 LYS QG 79 no 53.3 7.9 0.261 3.291 3.030 11 2 yes 2.818 22 24
1 35 LYS QB 70 no 100.0 11.0 0.088 0.799 0.711 12 2 yes 1.232 1 14
1 35 LYS QG 80 no 53.3 28.3 0.779 2.755 1.976 11 4 yes 1.877 8 18
1 36 VAL QG 6 no 100.0 97.0 4.366 4.501 0.135 33 3 no 0.482 0 0
1 38 VAL QG 2 no 100.0 97.9 2.388 2.440 0.052 37 1 no 0.303 0 0
1 39 VAL QG 65 no 93.3 89.1 2.652 2.975 0.323 13 0 yes 2.111 1 1
1 40 TYR QB 42 no 53.3 7.2 0.015 0.212 0.197 16 1 no 0.638 0 4
1 42 ASP QB 48 no 46.7 11.3 0.167 1.475 1.308 15 0 yes 2.159 6 13
1 43 GLY QA 91 no 73.3 47.3 0.600 1.267 0.667 9 0 yes 2.608 3 18
1 44 SER QB 96 no 20.0 40.2 0.079 0.196 0.117 8 0 yes 1.038 1 3
1 45 ASP QB 74 no 60.0 51.8 0.129 0.248 0.120 11 0 no 0.638 0 2
1 46 ASN QB 13 no 73.3 32.1 3.319 10.326 7.007 23 8 yes 3.351 34 45
1 46 ASN QD 87 no 60.0 6.5 0.121 1.871 1.750 10 8 yes 2.385 6 9
1 47 TRP QB 40 no 53.3 7.1 0.681 9.639 8.958 16 0 yes 3.403 39 42
1 48 ASN QB 38 no 80.0 76.8 0.711 0.927 0.215 17 9 no 0.572 0 5
1 48 ASN QD 68 no 93.3 0.8 0.261 32.611 32.350 13 12 yes 4.825 49 54
1 49 ASN QB 50 no 66.7 10.2 0.471 4.629 4.158 15 4 yes 2.603 17 23
1 49 ASN QD 109 no 66.7 50.2 0.054 0.108 0.054 5 4 no 0.000 0 0
1 50 ASN QB 23 no 86.7 67.1 4.558 6.789 2.232 19 10 yes 3.211 7 22
1 50 ASN QD 100 yes 86.7 39.2 7.901 20.153 12.251 8 7 yes 4.714 15 15
1 51 GLY QA 72 no 80.0 0.1 0.020 32.258 32.238 12 4 yes 3.127 44 48
1 52 ASN QB 37 no 86.7 61.8 1.001 1.618 0.618 17 6 yes 1.132 2 14
1 52 ASN QD 61 no 60.0 6.5 0.160 2.446 2.287 14 8 yes 2.677 4 14
1 53 ILE QG 69 yes 80.0 23.6 0.987 4.172 3.185 12 0 yes 3.171 11 17
1 54 ILE QG 83 yes 80.0 53.3 2.161 4.057 1.896 10 0 yes 2.257 5 21
1 57 SER QB 64 no 60.0 46.2 0.703 1.522 0.818 13 0 yes 1.355 2 14
1 58 PHE QB 14 no 40.0 10.5 0.560 5.357 4.797 22 0 yes 2.799 23 39
1 59 SER QB 63 no 60.0 29.3 0.724 2.470 1.746 13 0 yes 2.150 16 17
1 60 GLY QA 106 no 100.0 98.9 0.045 0.045 0.001 6 0 no 0.265 0 0
1 61 PRO QB 71 no 100.0 43.5 0.054 0.124 0.070 12 3 no 0.645 0 2
1 61 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 62 ILE QG 39 no 93.3 10.6 0.064 0.607 0.543 16 0 yes 0.810 0 15
1 63 SER QB 105 no 46.7 5.6 0.033 0.588 0.555 6 0 yes 0.879 0 14
1 64 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 65 SER QB 21 no 93.3 32.3 0.469 1.454 0.985 19 0 yes 1.055 1 23
1 66 ASN QB 28 yes 80.0 29.9 1.050 3.510 2.460 18 8 yes 3.493 10 13
1 66 ASN QD 86 yes 93.3 94.6 0.666 0.704 0.038 10 8 no 0.487 0 0
1 67 TYR QB 17 no 100.0 97.0 1.223 1.261 0.038 20 0 no 0.664 0 1
1 68 GLU QB 24 no 53.3 8.4 0.382 4.525 4.143 18 0 yes 2.170 20 39
1 70 TRP QB 10 no 66.7 23.0 0.282 1.229 0.947 24 3 yes 1.055 8 22
1 72 PHE QB 34 no 100.0 62.9 1.370 2.177 0.807 17 0 yes 2.297 3 7
1 73 SER QB 82 no 60.0 22.4 0.052 0.231 0.180 10 0 no 0.633 0 1
1 75 SER QB 90 yes 93.3 6.2 0.241 3.920 3.678 9 0 yes 1.732 25 30
1 76 VAL QG 3 no 100.0 99.6 3.709 3.725 0.016 36 2 no 0.259 0 0
1 77 LYS QB 56 yes 86.7 30.9 0.249 0.808 0.558 14 4 yes 1.037 1 12
1 77 LYS QG 45 no 53.3 3.6 0.099 2.791 2.692 16 4 yes 2.117 14 29
1 78 GLY QA 81 no 53.3 65.0 0.659 1.013 0.355 10 0 yes 1.532 2 4
1 79 ILE QG 9 no 40.0 8.9 0.046 0.514 0.468 24 1 yes 0.916 0 9
1 81 GLU QB 52 yes 80.0 45.9 2.002 4.364 2.362 14 0 yes 1.665 14 23
1 82 PHE QB 33 no 6.7 26.1 0.022 0.086 0.064 17 0 no 0.665 0 1
1 85 LYS QB 85 no 100.0 58.9 0.084 0.142 0.058 10 2 yes 1.302 1 1
1 85 LYS QD 110 yes 80.0 83.3 1.665 1.998 0.334 4 0 yes 1.155 1 4
1 85 LYS QG 66 no 73.3 44.1 2.113 4.787 2.674 13 2 yes 2.930 17 22
1 86 TYR QB 26 no 100.0 4.7 0.002 0.046 0.044 18 3 no 0.383 0 0
1 87 GLU QB 44 no 93.3 41.9 0.343 0.819 0.476 16 4 yes 0.828 0 13
1 87 GLU QG 49 yes 93.3 61.0 2.704 4.435 1.731 15 2 yes 1.295 15 26
1 88 VAL QG 1 no 93.3 89.2 5.278 5.914 0.636 39 1 yes 1.499 2 6
1 89 SER QB 78 no 53.3 54.8 0.180 0.328 0.148 11 1 no 0.845 0 3
1 90 GLY QA 95 no 73.3 68.3 0.023 0.034 0.011 8 0 no 0.253 0 0
1 91 LYS QG 20 no 60.0 8.9 0.736 8.233 7.497 19 0 yes 2.666 34 71
1 93 TYR QB 35 no 100.0 4.1 0.008 0.201 0.193 17 2 no 0.469 0 0
1 94 TYR QB 51 no 66.7 3.9 0.027 0.687 0.660 14 0 yes 1.285 1 11
1 95 ASP QB 18 no 73.3 62.0 0.101 0.164 0.062 20 2 no 0.680 0 2
1 96 ASN QB 11 no 60.0 64.4 0.692 1.075 0.383 24 8 yes 1.857 1 3
1 96 ASN QD 47 no 73.3 21.5 0.695 3.233 2.539 16 8 yes 2.371 15 23
1 97 ASN QB 12 no 53.3 5.5 0.031 0.568 0.537 23 8 yes 1.079 2 11
1 97 ASN QD 46 no 66.7 44.7 1.262 2.824 1.562 16 8 yes 1.904 9 19
1 98 ASN QB 27 no 100.0 3.5 0.049 1.397 1.348 18 7 yes 1.730 7 20
1 98 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 99 SER QB 89 no 66.7 2.8 0.002 0.071 0.069 9 0 no 0.471 0 0
1 101 ASN QD 73 no 100.0 54.3 1.506 2.773 1.267 11 0 yes 1.230 5 24
1 102 TYR QB 32 no 93.3 27.4 0.042 0.153 0.111 17 0 no 0.904 0 3
1 103 GLN QB 60 no 40.0 1.6 0.080 4.917 4.837 14 6 yes 1.163 7 10
1 103 GLN QE 31 no 60.0 9.7 0.511 5.273 4.762 18 11 yes 2.379 17 38
1 103 GLN QG 30 no 60.0 15.8 0.532 3.370 2.837 18 9 yes 2.111 7 41
1 104 VAL QG 5 no 100.0 99.7 11.195 11.225 0.030 33 3 no 0.413 0 0
stop_
save_
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