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 |
|
|
634363 |
6do7   |
30478 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6do7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 46
_Stereo_assign_list.Swap_percentage 30.5
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 33.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 151.194
_Stereo_assign_list.Total_e_high_states 503.493
_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 10 SER QB 120 no 70.0 18.9 0.119 0.628 0.509 7 1 no 0.701 0 4
1 11 PHE QB 35 no 100.0 75.6 1.775 2.348 0.573 14 5 no 0.601 0 1
1 12 SER QB 119 no 60.0 49.7 0.877 1.766 0.889 7 1 no 0.583 0 2
1 13 GLY QA 101 no 70.0 87.5 0.191 0.218 0.027 9 5 no 0.410 0 0
1 14 LYS QG 27 no 60.0 45.0 0.628 1.397 0.769 15 4 yes 1.181 2 9
1 16 GLN QE 43 yes 100.0 77.3 4.899 6.337 1.438 13 2 yes 1.488 2 22
1 17 LEU QB 58 no 100.0 22.2 0.500 2.255 1.755 12 4 yes 2.090 3 7
1 17 LEU QD 2 no 70.0 40.2 11.090 27.601 16.511 36 18 yes 2.449 87 115
1 18 GLN QB 23 yes 100.0 53.6 3.599 6.718 3.119 16 4 no 0.165 0 0
1 18 GLN QE 60 yes 100.0 95.8 3.297 3.440 0.143 12 5 no 0.497 0 0
1 18 GLN QG 21 no 100.0 30.1 0.083 0.275 0.192 17 9 no 0.286 0 0
1 20 GLN QE 44 yes 100.0 97.1 0.109 0.113 0.003 13 4 no 0.072 0 0
1 20 GLN QG 30 yes 100.0 50.2 0.783 1.560 0.777 15 7 yes 2.146 1 3
1 21 GLU QB 57 yes 100.0 78.2 0.979 1.251 0.273 12 4 no 0.668 0 6
1 22 ASN QB 11 yes 100.0 94.9 4.928 5.191 0.264 19 3 no 0.687 0 4
1 22 ASN QD 16 yes 100.0 77.7 3.259 4.195 0.936 18 6 no 0.668 0 5
1 24 GLU QB 55 yes 100.0 86.5 1.555 1.797 0.242 12 3 no 0.474 0 0
1 24 GLU QG 12 no 90.0 80.5 1.374 1.707 0.334 19 4 no 0.991 0 3
1 26 PHE QB 49 no 100.0 91.1 1.375 1.509 0.134 12 0 no 0.493 0 0
1 27 MET QB 73 no 100.0 92.5 1.808 1.955 0.146 11 3 no 0.622 0 1
1 27 MET QG 81 yes 100.0 100.0 0.101 0.101 0.000 10 0 no 0.000 0 0
1 28 LYS QG 108 no 60.0 73.8 1.412 1.914 0.502 8 1 no 0.951 0 6
1 30 ILE QG 64 yes 100.0 71.1 0.251 0.353 0.102 11 0 no 0.523 0 1
1 31 GLY QA 150 yes 100.0 82.5 0.451 0.547 0.096 3 2 no 0.041 0 0
1 32 LEU QB 24 yes 100.0 78.7 7.593 9.655 2.061 16 12 yes 1.995 5 5
1 32 LEU QD 33 yes 90.0 65.0 1.854 2.853 0.999 15 9 yes 1.509 1 5
1 33 PRO QB 149 yes 100.0 99.6 1.452 1.458 0.006 3 0 no 0.131 0 0
1 33 PRO QD 17 no 100.0 56.2 5.261 9.359 4.098 18 13 yes 1.698 11 19
1 34 GLU QB 128 yes 100.0 100.0 0.529 0.529 0.000 6 0 no 0.000 0 0
1 35 GLU QB 118 no 100.0 99.4 1.505 1.514 0.009 7 1 no 0.219 0 0
1 35 GLU QG 123 no 100.0 86.1 3.633 4.220 0.587 7 3 no 0.422 0 0
1 36 LEU QB 46 yes 100.0 93.2 0.788 0.846 0.057 13 6 no 0.244 0 0
1 36 LEU QD 31 no 50.0 47.7 3.344 7.010 3.666 15 8 yes 2.465 18 26
1 37 ILE QG 72 yes 100.0 82.7 3.553 4.297 0.744 11 3 yes 1.127 2 9
1 38 GLN QB 39 no 100.0 97.5 2.364 2.424 0.060 13 1 no 0.286 0 0
1 38 GLN QE 65 no 100.0 78.5 5.016 6.388 1.372 11 1 yes 1.114 3 18
1 39 LYS QG 113 yes 100.0 38.7 1.484 3.831 2.347 8 2 no 0.487 0 0
1 40 GLY QA 112 yes 100.0 51.1 1.445 2.827 1.382 8 2 no 0.402 0 0
1 41 LYS QG 42 no 100.0 71.0 2.962 4.171 1.209 13 2 yes 0.749 0 6
1 42 ASP QB 148 no 40.0 74.6 1.839 2.465 0.626 4 1 yes 2.457 4 4
1 43 ILE QG 132 no 50.0 45.4 0.262 0.577 0.315 6 1 yes 1.400 2 2
1 44 LYS QB 146 no 80.0 71.7 0.040 0.056 0.016 4 0 no 0.282 0 0
1 44 LYS QG 98 yes 80.0 43.3 2.144 4.951 2.808 9 4 yes 1.538 2 5
1 45 GLY QA 63 no 100.0 92.6 0.745 0.805 0.060 11 0 no 0.330 0 0
1 47 SER QB 80 yes 90.0 62.1 0.449 0.724 0.274 10 0 no 0.917 0 3
1 48 GLU QB 96 no 90.0 71.1 1.142 1.607 0.464 9 2 no 0.365 0 0
1 48 GLU QG 19 no 100.0 96.7 4.389 4.539 0.150 17 5 no 0.795 0 2
1 49 ILE QG 114 yes 100.0 99.6 0.463 0.465 0.002 7 0 no 0.100 0 0
1 50 VAL QG 20 no 100.0 94.1 9.359 9.946 0.587 17 7 no 0.754 0 2
1 51 GLN QB 28 no 70.0 63.7 0.731 1.149 0.417 15 5 yes 1.694 5 10
1 51 GLN QE 135 no 100.0 89.7 0.820 0.914 0.094 6 3 no 0.599 0 1
1 51 GLN QG 111 no 30.0 37.8 0.117 0.309 0.192 8 2 no 0.656 0 3
1 52 ASN QB 77 yes 100.0 78.8 0.777 0.986 0.209 11 6 no 0.667 0 2
1 52 ASN QD 54 no 50.0 55.9 2.302 4.117 1.815 12 3 yes 1.408 8 16
1 53 GLY QA 122 no 100.0 98.7 1.073 1.087 0.014 7 2 no 0.255 0 0
1 54 LYS QB 107 no 100.0 99.2 2.336 2.354 0.018 8 1 no 0.347 0 0
1 54 LYS QG 127 yes 80.0 77.0 0.448 0.582 0.134 6 0 no 0.663 0 2
1 55 HIS QB 26 yes 100.0 70.7 1.860 2.632 0.772 15 4 no 0.667 0 4
1 56 PHE QB 140 no 30.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 57 LYS QB 53 yes 90.0 98.4 0.595 0.605 0.010 12 3 no 0.184 0 0
1 58 PHE QB 86 no 100.0 83.8 1.486 1.773 0.287 10 3 no 0.696 0 5
1 60 ILE QG 106 no 100.0 88.2 0.768 0.872 0.103 8 1 no 0.641 0 2
1 63 GLY QA 145 no 50.0 23.6 0.140 0.595 0.455 4 0 yes 1.198 1 7
1 64 SER QB 126 no 30.0 13.3 0.067 0.500 0.433 6 0 yes 1.566 1 3
1 65 LYS QB 105 yes 80.0 91.5 3.026 3.307 0.281 8 1 no 0.796 0 3
1 66 VAL QG 9 no 100.0 99.1 14.716 14.851 0.135 21 3 no 0.605 0 3
1 67 ILE QG 34 yes 100.0 64.9 4.846 7.466 2.620 14 2 yes 1.571 2 7
1 68 GLN QB 139 no 50.0 29.6 0.063 0.214 0.151 5 0 no 0.570 0 1
1 68 GLN QE 71 yes 100.0 82.3 1.660 2.017 0.357 11 3 no 0.833 0 5
1 69 ASN QB 56 no 100.0 34.1 1.314 3.847 2.533 12 4 no 0.696 0 3
1 69 ASN QD 97 no 60.0 22.0 0.147 0.669 0.522 9 4 no 0.083 0 0
1 70 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 134 no 100.0 81.1 2.566 3.162 0.596 6 2 no 0.184 0 0
1 73 VAL QG 3 no 100.0 87.3 15.168 17.374 2.207 28 10 yes 1.580 4 13
1 74 GLY QA 76 no 100.0 91.4 0.650 0.712 0.061 11 6 no 0.405 0 0
1 75 GLU QB 79 no 100.0 97.2 1.285 1.322 0.037 10 0 no 0.439 0 0
1 76 GLU QG 125 no 70.0 29.3 0.140 0.477 0.337 6 0 yes 1.031 1 4
1 77 CYS QB 110 no 50.0 25.2 0.774 3.067 2.293 8 2 yes 1.113 2 9
1 78 GLU QB 95 no 90.0 51.6 2.877 5.571 2.694 9 2 yes 1.955 7 18
1 78 GLU QG 50 no 100.0 82.2 5.225 6.356 1.131 12 1 yes 1.665 4 9
1 79 LEU QB 90 no 90.0 78.1 0.218 0.279 0.061 10 5 no 0.495 0 0
1 79 LEU QD 6 no 70.0 26.3 2.246 8.544 6.298 26 11 yes 2.195 26 55
1 80 GLU QB 52 yes 100.0 95.1 0.257 0.270 0.013 12 3 no 0.235 0 0
1 80 GLU QG 18 yes 90.0 74.1 0.870 1.174 0.304 17 5 no 0.738 0 4
1 82 MET QB 131 no 80.0 88.4 0.432 0.488 0.057 6 1 no 0.323 0 0
1 82 MET QG 67 no 70.0 48.9 1.330 2.718 1.388 11 2 yes 2.166 4 7
1 84 GLY QA 143 yes 100.0 87.1 1.641 1.884 0.243 5 4 no 0.833 0 3
1 85 GLU QB 130 yes 100.0 94.5 0.614 0.650 0.036 6 1 no 0.422 0 0
1 85 GLU QG 144 no 100.0 84.9 0.003 0.004 0.001 4 0 no 0.139 0 0
1 86 LYS QB 138 no 90.0 79.0 0.167 0.211 0.044 5 0 no 0.665 0 1
1 86 LYS QG 92 yes 80.0 89.3 0.634 0.710 0.076 9 0 no 0.505 0 1
1 87 VAL QG 8 no 100.0 96.6 4.663 4.827 0.164 23 6 no 0.564 0 1
1 88 LYS QB 137 no 90.0 73.5 0.101 0.138 0.036 5 0 no 0.232 0 0
1 88 LYS QG 84 no 100.0 70.1 1.378 1.966 0.588 10 2 yes 1.223 1 7
1 91 VAL QG 4 no 100.0 93.8 13.074 13.944 0.870 26 7 yes 1.752 2 7
1 92 GLN QB 109 no 100.0 99.3 0.643 0.647 0.005 8 2 no 0.163 0 0
1 92 GLN QE 37 no 70.0 24.1 0.725 3.007 2.282 14 9 yes 2.406 7 7
1 92 GLN QG 70 no 70.0 53.1 0.646 1.218 0.572 11 3 yes 0.852 0 9
1 93 LEU QB 61 yes 80.0 25.3 0.318 1.255 0.937 12 8 no 0.306 0 0
1 93 LEU QD 10 no 80.0 19.0 0.383 2.013 1.630 20 6 yes 0.763 0 10
1 94 GLU QB 117 yes 100.0 99.8 0.488 0.489 0.001 7 1 no 0.082 0 0
1 94 GLU QG 83 no 80.0 71.0 2.382 3.356 0.974 10 2 yes 1.857 4 9
1 95 GLY QA 142 no 100.0 83.3 1.940 2.328 0.389 5 1 no 0.554 0 1
1 96 ASP QB 85 yes 80.0 85.3 7.247 8.496 1.249 10 3 yes 1.273 1 6
1 97 ASN QB 13 no 100.0 91.0 12.593 13.835 1.243 19 8 yes 1.162 1 12
1 97 ASN QD 32 no 90.0 29.9 1.044 3.491 2.447 15 9 yes 1.293 5 16
1 98 LYS QB 94 no 100.0 94.2 4.528 4.805 0.277 9 1 no 0.290 0 0
1 98 LYS QG 78 yes 100.0 57.1 11.399 19.955 8.555 11 7 yes 0.955 0 8
1 99 LEU QB 45 no 100.0 99.7 1.245 1.248 0.003 13 5 no 0.107 0 0
1 99 LEU QD 7 no 80.0 70.7 9.201 13.006 3.805 25 12 yes 2.324 7 14
1 103 PHE QB 89 no 100.0 98.2 1.523 1.552 0.029 10 4 no 0.302 0 0
1 104 LYS QB 104 no 70.0 58.4 0.556 0.952 0.396 8 1 no 0.360 0 0
1 105 ASN QB 100 yes 100.0 7.6 0.511 6.757 6.246 9 5 no 0.766 0 5
1 105 ASN QD 102 no 80.0 42.6 0.976 2.289 1.314 9 6 yes 1.235 2 10
1 106 ILE QG 59 no 100.0 92.5 2.672 2.890 0.218 12 5 no 0.431 0 0
1 107 LYS QB 124 no 80.0 11.1 0.007 0.066 0.059 6 0 no 0.451 0 0
1 108 SER QB 48 no 60.0 79.4 1.352 1.703 0.351 12 0 yes 1.071 1 4
1 109 VAL QG 93 yes 100.0 100.0 5.238 5.238 0.000 9 1 no 0.000 0 0
1 111 GLU QB 133 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.084 0 0
1 111 GLU QG 14 yes 90.0 15.6 0.174 1.115 0.941 19 12 yes 1.299 2 11
1 112 LEU QB 15 no 100.0 96.5 4.865 5.042 0.177 18 6 no 0.447 0 0
1 112 LEU QD 1 no 80.0 75.7 17.872 23.623 5.751 36 7 yes 2.743 22 30
1 113 ASN QB 51 no 100.0 99.3 2.159 2.174 0.014 12 2 no 0.154 0 0
1 113 ASN QD 36 no 100.0 91.1 3.438 3.773 0.335 14 8 yes 1.058 1 3
1 114 GLY QA 116 no 100.0 81.0 1.924 2.377 0.453 7 1 no 0.076 0 0
1 115 ASP QB 29 no 60.0 48.0 2.047 4.267 2.220 15 6 yes 1.668 10 18
1 116 ILE QG 91 yes 100.0 43.2 0.327 0.757 0.430 9 0 yes 0.825 0 7
1 117 ILE QG 103 no 100.0 97.5 2.311 2.370 0.060 8 0 no 0.387 0 0
1 119 ASN QB 41 no 100.0 95.0 3.412 3.590 0.178 13 2 no 0.693 0 1
1 119 ASN QD 136 yes 100.0 99.3 0.961 0.968 0.007 5 0 no 0.252 0 0
1 121 MET QB 66 no 100.0 99.4 0.517 0.520 0.003 11 2 no 0.170 0 0
1 123 LEU QB 40 no 100.0 99.3 2.571 2.588 0.017 13 2 no 0.245 0 0
1 123 LEU QD 5 no 40.0 2.4 0.298 12.269 11.971 26 11 yes 2.906 36 58
1 124 GLY QA 75 yes 90.0 55.2 2.212 4.008 1.796 11 4 yes 1.694 3 8
1 125 ASP QB 141 no 60.0 7.7 0.009 0.121 0.111 5 1 no 0.232 0 0
1 126 ILE QG 82 no 90.0 90.6 2.321 2.562 0.241 10 1 no 0.974 0 3
1 127 VAL QG 22 no 100.0 99.4 20.706 20.826 0.120 16 3 no 0.477 0 0
1 128 PHE QB 121 no 100.0 91.4 1.601 1.753 0.151 7 2 no 0.633 0 3
1 129 LYS QB 69 no 100.0 95.7 1.960 2.048 0.088 11 3 no 0.477 0 0
1 129 LYS QG 115 no 20.0 42.0 0.189 0.451 0.261 7 1 no 0.869 0 5
1 130 ARG QB 88 no 70.0 16.5 0.259 1.567 1.308 10 4 no 0.900 0 4
1 130 ARG QD 147 no 90.0 37.3 0.001 0.003 0.002 4 1 no 0.180 0 0
1 130 ARG QG 68 no 80.0 51.0 0.738 1.447 0.708 11 3 yes 1.435 1 3
1 131 ILE QG 62 no 100.0 96.1 1.524 1.586 0.062 11 0 no 0.442 0 0
1 132 SER QB 25 no 90.0 48.6 4.313 8.870 4.556 15 2 yes 1.739 3 10
1 133 LYS QB 47 yes 80.0 52.9 0.174 0.328 0.155 13 8 no 0.631 0 2
1 133 LYS QG 87 no 70.0 54.0 0.609 1.128 0.519 10 4 yes 1.121 1 6
1 134 ARG QB 74 no 90.0 27.6 0.208 0.754 0.546 11 4 no 0.970 0 2
1 134 ARG QD 99 no 70.0 23.8 0.057 0.240 0.183 9 5 no 0.970 0 3
1 134 ARG QG 129 no 70.0 91.9 0.130 0.141 0.011 6 1 no 0.214 0 0
1 135 ILE QG 38 no 70.0 52.4 0.129 0.246 0.117 13 1 no 0.901 0 1
stop_
save_
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