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 |
|
|
406694 |
1xs8   |
6359 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1xs8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 86
_Stereo_assign_list.Deassign_percentage 58.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 244.737
_Stereo_assign_list.Total_e_high_states 416.542
_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 3 ARG QB 77 no 70.0 84.8 0.065 0.077 0.012 15 8 no 0.316 0 0
1 3 ARG QD 127 no 50.0 39.8 0.034 0.086 0.052 7 4 yes 1.037 1 2
1 3 ARG QG 78 no 40.0 24.3 0.079 0.327 0.248 15 9 yes 1.631 2 3
1 5 ILE QG 33 no 95.0 94.0 1.394 1.483 0.089 25 9 yes 1.148 1 1
1 6 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 CYS QB 4 yes 75.0 38.6 0.183 0.473 0.290 46 20 yes 1.222 3 4
1 9 TYR QB 87 yes 90.0 44.8 0.422 0.943 0.521 14 10 no 0.927 0 3
1 10 LEU QB 23 no 95.0 79.7 0.173 0.218 0.044 28 19 no 0.403 0 0
1 10 LEU QD 13 no 95.0 88.2 5.609 6.362 0.754 30 11 yes 1.765 5 12
1 11 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 GLN QE 101 no 5.0 22.8 0.129 0.564 0.435 11 3 yes 1.796 1 10
1 11 GLN QG 94 no 95.0 88.8 1.849 2.082 0.233 12 6 yes 1.940 1 1
1 12 ARG QB 12 no 70.0 20.0 0.082 0.412 0.329 31 24 yes 1.371 1 6
1 12 ARG QD 80 no 50.0 39.6 0.118 0.297 0.180 15 11 no 0.110 0 0
1 12 ARG QG 84 no 75.0 37.4 0.108 0.289 0.181 14 6 yes 1.491 2 2
1 13 ASP QB 75 no 50.0 0.9 0.003 0.331 0.328 16 8 no 0.562 0 6
1 15 GLU QB 114 no 65.0 5.8 0.381 6.595 6.215 10 4 yes 3.067 20 20
1 15 GLU QG 67 no 55.0 60.9 0.151 0.247 0.097 19 15 no 0.739 0 2
1 16 GLY QA 19 no 100.0 99.6 0.507 0.509 0.002 29 17 no 0.134 0 0
1 17 GLN QB 46 no 50.0 4.2 0.206 4.930 4.724 23 17 yes 2.049 16 37
1 17 GLN QE 28 no 85.0 43.5 2.087 4.797 2.710 27 14 yes 2.407 17 29
1 17 GLN QG 21 no 65.0 18.8 0.259 1.377 1.118 29 22 yes 1.843 6 11
1 18 ASP QB 117 yes 75.0 52.6 0.346 0.657 0.312 9 1 no 0.764 0 3
1 19 PHE QB 82 no 50.0 28.3 0.601 2.123 1.523 14 4 yes 1.564 8 21
1 20 GLN QB 83 no 95.0 67.2 5.798 8.626 2.828 14 6 yes 2.267 16 28
1 20 GLN QE 43 no 75.0 36.8 4.776 12.991 8.215 23 13 yes 3.873 38 50
1 20 GLN QG 73 no 80.0 29.0 3.332 11.480 8.148 17 15 yes 3.853 23 26
1 21 LEU QB 119 yes 75.0 54.4 0.474 0.871 0.397 9 5 no 0.969 0 4
1 21 LEU QD 27 no 90.0 80.5 8.071 10.030 1.959 27 13 yes 1.937 12 24
1 22 TYR QB 123 no 85.0 28.0 1.230 4.389 3.159 8 5 yes 2.172 11 35
1 23 PRO QB 18 yes 100.0 77.4 2.738 3.538 0.800 30 26 yes 2.417 4 12
1 23 PRO QD 29 no 100.0 67.1 5.915 8.816 2.901 27 18 yes 1.780 14 21
1 23 PRO QG 52 yes 100.0 46.0 1.642 3.569 1.927 22 22 yes 1.830 4 10
1 24 GLY QA 71 no 75.0 87.7 0.446 0.509 0.063 17 6 no 0.728 0 2
1 25 GLU QB 130 no 60.0 68.0 0.047 0.070 0.022 6 3 no 0.350 0 0
1 25 GLU QG 137 no 45.0 10.9 0.007 0.067 0.059 4 3 no 0.728 0 2
1 26 LEU QB 126 no 60.0 2.1 0.018 0.842 0.824 8 7 yes 1.119 2 9
1 26 LEU QD 42 no 85.0 77.3 7.797 10.089 2.292 23 13 yes 2.432 8 26
1 27 GLY QA 11 yes 80.0 47.3 0.115 0.244 0.128 31 19 yes 1.064 1 2
1 28 LYS QB 89 no 65.0 60.3 0.000 0.000 0.000 13 9 no 0.131 0 0
1 28 LYS QD 99 yes 75.0 46.4 1.488 3.205 1.717 12 11 yes 2.303 12 27
1 28 LYS QE 139 no 50.0 2.0 0.036 1.835 1.799 4 4 no 0.928 0 9
1 28 LYS QG 69 no 55.0 26.9 1.211 4.503 3.292 18 16 yes 2.631 14 33
1 29 ARG QB 79 no 100.0 62.8 0.860 1.368 0.509 15 10 no 0.000 0 0
1 29 ARG QD 72 no 85.0 65.7 1.143 1.740 0.597 17 12 no 0.630 0 1
1 29 ARG QG 34 no 100.0 46.4 0.698 1.505 0.807 25 17 no 0.869 0 3
1 31 TYR QB 98 yes 80.0 18.7 0.732 3.921 3.189 12 10 yes 1.426 21 44
1 32 ASN QB 125 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 32 ASN QD 113 no 50.0 40.1 1.144 2.852 1.709 10 3 yes 2.123 9 12
1 33 GLU QB 62 no 70.0 52.4 3.074 5.863 2.790 19 5 yes 3.250 15 26
1 33 GLU QG 68 no 80.0 24.0 1.755 7.301 5.546 18 10 yes 2.393 24 39
1 34 ILE QG 41 no 100.0 65.9 7.777 11.799 4.022 23 7 yes 2.616 17 19
1 35 SER QB 3 no 60.0 56.7 0.362 0.637 0.276 49 17 yes 1.164 1 7
1 36 LYS QB 105 no 70.0 54.1 0.353 0.653 0.300 11 6 no 0.274 0 0
1 36 LYS QD 54 no 50.0 1.5 0.067 4.574 4.507 21 14 yes 2.234 28 52
1 36 LYS QE 39 no 75.0 32.8 0.303 0.922 0.619 24 20 yes 1.865 2 12
1 36 LYS QG 116 no 30.0 43.4 0.265 0.610 0.345 10 9 yes 1.015 1 3
1 37 ASP QB 103 no 100.0 48.4 0.001 0.003 0.002 11 5 no 0.000 0 0
1 39 TRP QB 63 no 90.0 83.1 0.013 0.016 0.003 19 7 no 0.328 0 0
1 41 GLN QB 96 no 70.0 97.5 1.414 1.450 0.036 12 7 yes 1.670 14 14
1 41 GLN QE 58 no 55.0 51.0 1.272 2.496 1.223 20 7 yes 2.128 5 12
1 41 GLN QG 51 no 40.0 22.6 0.084 0.370 0.286 22 19 yes 0.921 0 11
1 42 TRP QB 5 no 40.0 63.9 0.035 0.054 0.020 40 32 no 0.927 0 7
1 43 GLN QB 104 no 100.0 100.0 0.748 0.748 0.000 11 6 no 0.000 0 0
1 43 GLN QE 106 yes 100.0 70.2 0.903 1.287 0.384 11 7 yes 1.108 2 8
1 43 GLN QG 14 yes 75.0 6.8 0.182 2.680 2.498 30 15 yes 1.501 1 20
1 44 HIS QB 108 yes 95.0 71.2 1.355 1.904 0.549 11 8 no 0.741 0 3
1 45 LYS QB 102 no 75.0 68.9 0.023 0.034 0.011 11 5 no 0.431 0 0
1 45 LYS QD 55 no 55.0 12.2 0.086 0.706 0.620 21 15 yes 1.243 3 13
1 45 LYS QE 132 no 85.0 58.1 0.000 0.001 0.000 6 6 no 0.000 0 0
1 45 LYS QG 88 no 10.0 54.1 0.001 0.002 0.001 13 7 no 0.741 0 3
1 46 GLN QB 22 yes 100.0 86.4 1.075 1.244 0.169 28 18 no 0.778 0 3
1 46 GLN QE 48 no 55.0 14.3 0.999 6.989 5.990 22 13 yes 4.670 9 21
1 46 GLN QG 17 no 70.0 11.7 0.301 2.563 2.262 30 22 yes 1.847 4 13
1 48 MET QB 53 no 90.0 43.0 0.645 1.499 0.854 21 11 yes 1.461 1 7
1 48 MET QG 70 no 80.0 59.0 0.665 1.127 0.462 18 18 no 0.741 0 2
1 49 LEU QB 26 no 65.0 60.6 1.120 1.849 0.729 28 24 yes 1.257 1 14
1 49 LEU QD 32 no 55.0 19.2 0.371 1.931 1.561 26 19 yes 2.656 6 11
1 50 ILE QG 35 no 70.0 21.4 0.486 2.272 1.786 25 20 yes 1.164 1 5
1 51 ASN QB 86 yes 85.0 91.1 1.257 1.380 0.123 14 9 no 0.898 0 1
1 51 ASN QD 76 no 25.0 74.3 1.118 1.505 0.386 15 4 yes 1.330 3 6
1 52 GLU QB 74 no 80.0 88.5 1.359 1.537 0.177 16 8 no 0.741 0 3
1 52 GLU QG 93 yes 80.0 43.3 0.359 0.830 0.471 12 5 no 0.840 0 4
1 53 LYS QB 40 no 100.0 83.0 0.470 0.566 0.096 24 23 no 0.517 0 1
1 53 LYS QD 38 no 55.0 14.0 0.601 4.291 3.690 24 20 yes 2.417 13 30
1 53 LYS QE 7 no 70.0 21.5 3.088 14.368 11.280 36 28 yes 5.437 50 98
1 53 LYS QG 66 no 100.0 95.9 6.329 6.598 0.269 19 12 no 0.869 0 4
1 54 LYS QB 100 no 95.0 100.0 0.822 0.822 0.000 11 2 no 0.000 0 0
1 54 LYS QE 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 LYS QG 107 no 90.0 63.0 0.093 0.148 0.055 11 8 no 0.810 0 5
1 55 LEU QB 44 no 65.0 46.1 1.634 3.542 1.907 23 14 yes 2.609 8 14
1 55 LEU QD 6 no 55.0 22.3 1.553 6.961 5.408 38 17 yes 2.396 45 102
1 56 ASN QB 109 no 85.0 2.1 0.000 0.006 0.006 11 9 no 0.187 0 0
1 56 ASN QD 59 yes 80.0 47.5 1.039 2.186 1.147 20 9 yes 1.253 1 2
1 57 MET QB 91 no 5.0 4.6 0.000 0.007 0.007 13 11 no 0.239 0 0
1 57 MET QG 64 no 70.0 18.0 0.026 0.144 0.118 19 10 yes 1.463 1 2
1 58 MET QB 110 yes 85.0 89.3 1.021 1.143 0.122 11 10 no 0.940 0 1
1 58 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 59 ASN QB 90 no 80.0 93.4 0.646 0.691 0.045 13 11 no 0.629 0 1
1 59 ASN QD 121 no 90.0 91.3 0.962 1.054 0.092 8 2 no 0.086 0 0
1 61 GLU QB 92 no 95.0 92.1 0.439 0.477 0.038 12 4 no 0.617 0 1
1 61 GLU QG 97 no 80.0 5.1 0.006 0.114 0.108 12 8 yes 1.069 1 2
1 62 HIS QB 31 no 95.0 75.1 3.107 4.135 1.028 26 15 yes 1.430 3 11
1 63 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 63 ARG QD 138 no 95.0 24.1 0.002 0.007 0.005 4 4 no 0.000 0 0
1 64 LYS QB 118 no 90.0 94.0 0.166 0.177 0.011 9 4 no 0.447 0 0
1 64 LYS QD 134 no 80.0 52.5 0.599 1.141 0.542 4 1 yes 0.898 0 21
1 64 LYS QE 136 no 90.0 37.9 0.005 0.013 0.008 4 3 no 0.326 0 0
1 64 LYS QG 95 no 75.0 19.7 0.323 1.643 1.320 12 7 yes 1.739 1 7
1 65 LEU QB 16 no 90.0 53.1 4.062 7.643 3.581 30 17 yes 4.434 16 32
1 65 LEU QD 2 no 65.0 31.6 3.717 11.767 8.050 51 41 yes 2.855 55 78
1 66 LEU QB 124 no 100.0 55.9 0.001 0.001 0.001 8 6 no 0.056 0 0
1 66 LEU QD 37 no 65.0 62.8 0.197 0.313 0.116 24 20 no 0.950 0 3
1 67 GLU QB 81 no 95.0 35.8 1.211 3.386 2.174 15 12 yes 1.699 2 12
1 67 GLU QG 45 yes 85.0 38.7 0.482 1.245 0.763 23 15 yes 1.594 5 10
1 68 GLN QB 20 yes 100.0 55.5 5.595 10.089 4.494 29 19 yes 2.496 20 29
1 68 GLN QE 65 no 65.0 2.4 0.011 0.434 0.423 19 11 no 0.445 0 0
1 68 GLN QG 25 no 100.0 87.5 5.433 6.205 0.773 28 23 yes 2.398 5 9
1 69 GLU QB 56 no 90.0 3.3 0.205 6.230 6.025 21 17 yes 2.013 28 33
1 69 GLU QG 30 yes 85.0 13.5 1.197 8.880 7.683 27 21 yes 2.559 39 51
1 70 MET QB 131 no 25.0 76.8 0.004 0.005 0.001 6 4 no 0.137 0 0
1 70 MET QG 128 no 75.0 1.5 0.011 0.697 0.686 7 5 yes 1.568 4 5
1 71 VAL QG 8 no 100.0 84.9 5.174 6.093 0.919 34 18 yes 1.152 5 19
1 72 SER QB 60 no 70.0 17.5 1.146 6.531 5.385 20 13 yes 3.318 15 40
1 73 PHE QB 10 yes 100.0 46.8 2.133 4.558 2.425 32 28 yes 1.508 6 36
1 74 LEU QB 47 yes 100.0 87.8 6.585 7.503 0.918 22 7 yes 1.086 1 25
1 74 LEU QD 1 no 95.0 62.0 1.475 2.380 0.904 61 20 yes 1.121 3 21
1 75 PHE QB 9 yes 100.0 36.3 7.695 21.211 13.516 34 27 yes 4.317 31 45
1 76 GLU QB 50 no 85.0 7.9 0.750 9.494 8.744 22 18 yes 4.170 22 28
1 76 GLU QG 61 yes 75.0 15.4 1.589 10.304 8.715 20 15 yes 4.033 27 37
1 77 GLY QA 115 no 100.0 78.9 0.091 0.115 0.024 10 6 no 0.000 0 0
1 78 LYS QB 36 no 70.0 7.2 0.356 4.968 4.612 24 14 yes 2.941 18 30
1 78 LYS QD 111 no 70.0 13.3 0.370 2.777 2.407 10 2 yes 2.285 16 20
1 78 LYS QE 57 no 65.0 16.4 0.692 4.206 3.514 21 18 yes 3.183 18 24
1 78 LYS QG 24 no 60.0 27.4 0.371 1.355 0.984 28 20 yes 1.990 3 6
1 79 ASP QB 142 no 15.0 62.0 0.026 0.042 0.016 3 3 no 0.000 0 0
1 80 VAL QG 49 yes 75.0 15.9 0.484 3.047 2.563 22 14 yes 1.931 21 34
1 81 HIS QB 85 no 70.0 19.3 1.945 10.074 8.129 14 8 yes 5.767 15 17
1 82 ILE QG 15 yes 100.0 34.3 1.088 3.167 2.079 30 17 yes 2.111 8 20
1 83 GLU QB 141 no 5.0 7.2 0.031 0.429 0.398 3 2 no 0.000 0 0
1 83 GLU QG 120 no 50.0 0.0 0.001 4.313 4.312 9 9 yes 1.895 18 20
1 84 GLY QA 135 no 55.0 5.1 0.273 5.311 5.038 4 2 yes 2.788 13 15
1 85 TYR QB 140 yes 75.0 31.6 0.147 0.466 0.319 3 0 yes 1.283 3 6
1 87 PRO QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 88 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 89 ASP QB 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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