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 |
|
|
636341 |
6h0q   |
34301 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6h0q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 35.4
_Stereo_assign_list.Deassign_count 85
_Stereo_assign_list.Deassign_percentage 75.2
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 237.560
_Stereo_assign_list.Total_e_high_states 547.110
_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 1 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 SER QB 62 no 68.8 20.2 0.384 1.897 1.513 13 0 yes 1.420 11 25
1 8 ASP QB 16 yes 100.0 58.7 2.132 3.630 1.498 21 3 yes 0.723 0 55
1 9 LEU QB 13 yes 100.0 69.5 0.966 1.391 0.425 23 7 no 0.506 0 1
1 9 LEU QD 4 no 100.0 86.5 46.576 53.832 7.256 29 9 yes 1.391 38 81
1 12 ARG QB 24 no 100.0 50.1 4.332 8.653 4.320 20 9 yes 1.286 29 65
1 12 ARG QD 66 no 62.5 23.4 0.677 2.889 2.212 13 6 yes 1.118 13 48
1 12 ARG QG 45 yes 100.0 70.2 0.915 1.303 0.388 16 7 yes 0.702 0 10
1 13 LEU QB 44 yes 93.8 8.5 0.172 2.018 1.846 16 4 yes 1.155 16 31
1 13 LEU QD 17 yes 100.0 75.3 15.145 20.106 4.961 21 5 yes 1.569 20 74
1 14 ASN QB 40 no 100.0 79.7 4.998 6.271 1.273 17 6 yes 0.590 0 9
1 14 ASN QD 79 yes 93.8 51.7 0.920 1.779 0.859 11 5 yes 1.116 1 24
1 15 GLY QA 78 no 75.0 10.1 0.109 1.085 0.975 11 4 yes 0.864 0 23
1 16 LEU QB 11 no 100.0 18.7 1.006 5.366 4.360 25 10 yes 0.998 0 110
1 16 LEU QD 34 no 68.8 5.0 0.363 7.219 6.857 18 9 yes 2.277 35 66
1 17 SER QB 83 no 81.3 38.5 1.045 2.714 1.669 10 4 yes 1.202 3 9
1 18 PRO QB 96 yes 100.0 79.8 1.637 2.052 0.414 8 5 no 0.369 0 0
1 18 PRO QD 112 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.332 0 0
1 18 PRO QG 95 no 100.0 66.6 0.054 0.081 0.027 8 4 no 0.369 0 0
1 19 GLN QB 93 no 93.8 9.2 0.019 0.205 0.186 8 2 no 0.468 0 0
1 19 GLN QG 104 no 68.8 42.4 0.352 0.830 0.478 5 2 yes 0.873 0 27
1 20 GLN QB 14 no 100.0 45.6 2.561 5.617 3.056 22 9 yes 0.996 0 99
1 20 GLN QG 100 no 68.8 38.7 1.590 4.106 2.516 7 3 yes 1.595 2 26
1 21 GLN QB 30 yes 100.0 26.9 0.536 1.991 1.455 18 4 yes 0.756 0 82
1 21 GLN QG 21 no 100.0 19.3 1.078 5.586 4.508 21 10 yes 1.392 39 126
1 22 GLN QB 50 no 81.3 36.4 0.451 1.239 0.789 15 3 yes 0.947 0 16
1 22 GLN QG 73 yes 100.0 19.5 0.309 1.586 1.277 12 5 yes 1.028 4 25
1 23 GLN QB 36 yes 100.0 76.3 0.904 1.185 0.281 17 2 no 0.584 0 2
1 23 GLN QG 55 yes 100.0 46.3 0.306 0.660 0.354 14 2 yes 0.589 0 10
1 25 LEU QB 38 no 100.0 64.4 2.112 3.282 1.170 17 4 yes 0.866 0 33
1 25 LEU QD 71 no 100.0 89.6 6.326 7.059 0.733 12 2 yes 0.830 0 16
1 28 LEU QB 8 no 100.0 29.6 1.853 6.253 4.400 26 7 yes 1.094 19 52
1 28 LEU QD 2 yes 100.0 45.4 17.337 38.227 20.889 38 15 yes 2.250 80 128
1 29 VAL QG 3 yes 100.0 70.8 28.958 40.915 11.957 34 8 yes 1.267 64 111
1 36 VAL QG 12 no 100.0 94.3 18.749 19.877 1.128 23 5 yes 0.865 0 16
1 37 LEU QB 43 no 100.0 57.8 1.002 1.734 0.732 16 4 yes 1.091 1 14
1 37 LEU QD 10 no 100.0 83.3 6.351 7.625 1.274 25 7 yes 0.920 0 33
1 38 GLY QA 110 no 100.0 56.7 0.043 0.075 0.032 2 0 no 0.317 0 0
1 39 HIS QB 107 yes 100.0 98.8 0.536 0.542 0.006 4 0 no 0.224 0 0
1 40 HIS QB 97 no 81.3 13.7 0.034 0.248 0.214 7 0 no 0.681 0 3
1 42 PRO QB 91 yes 75.0 49.9 0.268 0.537 0.269 8 1 no 0.587 0 3
1 42 PRO QD 58 no 56.3 29.2 0.427 1.464 1.037 14 5 yes 1.285 9 16
1 42 PRO QG 57 no 100.0 26.0 0.709 2.724 2.015 14 4 yes 1.327 9 32
1 43 GLU QB 77 no 56.3 23.7 0.260 1.095 0.835 11 2 yes 1.324 8 18
1 43 GLU QG 92 no 31.3 2.2 0.028 1.247 1.220 8 2 yes 1.095 2 26
1 44 SER QB 103 no 81.3 75.8 0.072 0.095 0.023 5 0 no 0.439 0 0
1 45 ILE QG 63 no 100.0 78.2 4.699 6.007 1.308 13 1 yes 0.998 0 10
1 46 SER QB 99 no 100.0 73.1 1.412 1.930 0.518 7 2 yes 0.764 0 13
1 47 PRO QB 39 yes 100.0 16.9 0.315 1.860 1.545 17 6 yes 0.926 0 32
1 47 PRO QD 74 no 100.0 47.9 0.852 1.780 0.928 12 7 yes 0.963 0 16
1 47 PRO QG 85 yes 100.0 45.8 0.233 0.509 0.276 10 6 no 0.425 0 0
1 51 PHE QB 7 no 100.0 47.7 3.378 7.076 3.699 26 6 yes 0.796 0 123
1 52 LYS QB 32 no 68.8 2.7 0.033 1.212 1.179 18 7 yes 1.075 1 19
1 52 LYS QD 111 no 87.5 82.4 0.006 0.007 0.001 2 2 no 0.000 0 0
1 52 LYS QE 108 no 81.3 74.4 0.760 1.021 0.261 4 3 yes 1.259 4 10
1 52 LYS QG 80 yes 100.0 98.9 1.058 1.070 0.011 11 6 no 0.241 0 0
1 53 ASP QB 75 no 93.8 37.3 2.240 6.012 3.773 11 1 yes 2.085 31 46
1 54 LEU QB 48 yes 93.8 15.5 0.319 2.053 1.734 15 1 yes 0.988 0 32
1 54 LEU QD 6 yes 100.0 58.4 4.341 7.430 3.088 27 5 yes 0.900 0 53
1 55 GLY QA 82 no 87.5 8.2 0.093 1.127 1.035 10 3 yes 0.924 0 16
1 56 ILE QG 70 no 62.5 3.3 0.068 2.039 1.971 12 2 yes 1.224 19 46
1 57 ASP QB 106 yes 93.8 66.3 0.182 0.274 0.092 4 0 no 0.644 0 1
1 58 SER QB 102 no 56.3 9.5 0.061 0.646 0.585 6 0 yes 1.336 5 6
1 59 LEU QB 64 yes 100.0 59.7 0.782 1.310 0.528 13 2 yes 0.674 0 13
1 59 LEU QD 94 no 75.0 23.3 0.081 0.350 0.268 8 3 no 0.652 0 4
1 62 LEU QB 31 no 100.0 37.3 0.672 1.803 1.131 18 6 yes 1.045 1 28
1 62 LEU QD 15 no 100.0 25.0 5.423 21.720 16.297 22 11 yes 4.022 48 82
1 63 GLU QB 56 yes 93.8 27.6 3.824 13.839 10.015 14 4 yes 2.185 18 19
1 63 GLU QG 37 no 93.8 53.9 1.275 2.364 1.089 17 4 yes 1.206 1 20
1 64 LEU QB 9 yes 100.0 84.5 5.289 6.259 0.969 25 6 yes 0.870 0 20
1 64 LEU QD 1 no 100.0 81.9 22.499 27.467 4.968 52 15 yes 1.718 45 111
1 65 ARG QB 51 no 50.0 1.8 0.076 4.231 4.155 15 6 yes 1.412 17 47
1 65 ARG QD 81 no 56.3 1.4 0.028 1.936 1.908 10 1 yes 1.013 2 44
1 65 ARG QG 105 no 68.8 5.4 0.023 0.429 0.406 4 0 yes 0.775 0 14
1 66 ASN QB 19 no 100.0 16.2 0.933 5.771 4.838 21 7 yes 1.934 16 46
1 66 ASN QD 67 yes 100.0 40.9 0.574 1.404 0.830 13 7 yes 0.890 0 34
1 68 LEU QB 61 yes 87.5 70.5 5.929 8.415 2.486 13 0 yes 3.165 11 23
1 70 HIS QB 35 yes 100.0 87.3 0.546 0.625 0.080 17 1 no 0.294 0 0
1 71 ASN QB 20 no 81.3 2.0 0.032 1.590 1.557 21 10 yes 0.821 0 87
1 71 ASN QD 25 yes 100.0 48.2 1.550 3.215 1.665 20 10 yes 0.820 0 71
1 73 GLY QA 49 yes 100.0 15.4 0.868 5.644 4.776 15 2 yes 1.163 2 20
1 74 LEU QB 41 yes 100.0 48.7 1.441 2.960 1.519 16 2 yes 1.162 3 37
1 74 LEU QD 72 yes 87.5 77.4 4.667 6.030 1.363 12 5 yes 0.882 0 26
1 75 ASP QB 69 no 31.3 12.2 0.033 0.271 0.238 12 1 no 0.384 0 0
1 76 LEU QB 109 no 68.8 68.6 0.268 0.391 0.123 2 0 yes 0.856 0 12
1 78 PRO QB 86 yes 87.5 56.6 1.422 2.515 1.093 9 2 yes 1.115 14 37
1 81 ILE QG 18 no 100.0 67.7 4.356 6.430 2.074 21 6 yes 0.849 0 47
1 82 PHE QB 26 yes 100.0 58.7 0.883 1.502 0.620 19 0 yes 0.676 0 13
1 83 ASP QB 60 no 56.3 1.8 0.011 0.602 0.591 13 0 yes 0.693 0 16
1 84 HIS QB 52 yes 100.0 49.6 0.693 1.398 0.705 14 0 yes 0.697 0 16
1 85 PRO QB 68 yes 100.0 92.4 1.900 2.056 0.156 13 8 no 0.286 0 0
1 85 PRO QD 33 no 100.0 56.6 0.983 1.738 0.755 18 8 yes 0.662 0 16
1 85 PRO QG 59 no 100.0 14.4 0.061 0.424 0.363 14 8 no 0.423 0 0
1 87 PRO QB 98 no 100.0 17.4 0.194 1.119 0.925 7 1 yes 1.099 3 23
1 87 PRO QD 29 no 100.0 61.7 3.239 5.253 2.014 19 3 yes 0.899 0 54
1 88 HIS QB 47 no 93.8 10.5 0.198 1.886 1.688 15 1 yes 0.807 0 48
1 90 LEU QB 28 no 75.0 4.6 0.175 3.786 3.611 19 3 yes 1.409 15 79
1 90 LEU QD 5 yes 87.5 31.1 4.833 15.535 10.702 28 9 yes 2.094 54 115
1 92 GLN QB 76 yes 100.0 99.3 1.196 1.204 0.009 11 2 no 0.120 0 0
1 92 GLN QG 54 no 93.8 4.7 0.010 0.213 0.203 14 2 no 0.482 0 0
1 93 HIS QB 53 no 68.8 5.8 0.077 1.312 1.236 14 2 yes 0.632 0 18
1 94 LEU QB 65 no 100.0 86.0 1.299 1.511 0.211 13 3 no 0.471 0 0
1 94 LEU QD 22 no 100.0 75.5 24.915 33.014 8.099 20 5 yes 1.414 34 124
1 95 HIS QB 27 no 100.0 45.7 1.825 3.989 2.165 19 3 no 0.798 0 7
1 97 ARG QB 46 no 100.0 2.0 0.029 1.469 1.440 16 8 yes 0.798 0 41
1 97 ARG QD 84 no 62.5 47.6 0.832 1.748 0.916 10 6 yes 0.955 0 35
1 97 ARG QG 89 yes 100.0 97.0 0.827 0.853 0.026 9 4 no 0.254 0 0
1 98 LEU QB 42 yes 93.8 43.4 0.697 1.606 0.908 16 4 yes 1.028 1 40
1 98 LEU QD 23 no 75.0 0.6 0.023 4.094 4.071 20 7 yes 2.103 22 43
1 100 GLN QB 88 no 56.3 36.3 0.226 0.623 0.397 9 3 no 0.446 0 0
1 100 GLN QG 87 no 81.3 59.9 1.364 2.276 0.912 9 3 yes 1.224 2 16
1 101 SER QB 90 yes 81.3 54.1 5.477 10.121 4.644 8 1 yes 2.885 16 17
1 102 HIS QB 101 no 43.8 72.8 0.332 0.456 0.124 6 0 no 0.466 0 0
stop_
save_
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