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 |
|
|
560207 |
2m52   |
19034 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m52
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 22.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 84.777
_Stereo_assign_list.Total_e_high_states 343.829
_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 HIS QB 113 no 20.0 100.0 0.002 0.002 0.000 5 2 no 0.000 0 0
1 4 PRO QB 27 no 100.0 98.4 2.718 2.762 0.044 14 8 no 0.383 0 0
1 4 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 4 PRO QG 105 no 75.0 57.6 0.013 0.023 0.010 6 5 no 0.305 0 0
1 6 GLU QB 102 no 35.0 51.3 0.147 0.285 0.139 6 1 yes 1.555 1 1
1 7 VAL QG 1 no 60.0 22.1 3.560 16.092 12.532 50 23 yes 3.141 89 160
1 8 LEU QB 72 yes 95.0 99.6 0.376 0.378 0.002 9 4 no 0.116 0 0
1 8 LEU QD 5 no 70.0 59.4 3.321 5.587 2.266 28 4 yes 1.602 17 42
1 9 CYS QB 88 no 90.0 62.0 2.896 4.675 1.778 7 1 yes 1.014 1 2
1 10 LEU QB 75 no 95.0 100.0 0.611 0.611 0.000 8 3 no 0.000 0 0
1 10 LEU QD 10 no 75.0 67.1 6.192 9.232 3.040 19 4 yes 2.218 15 30
1 11 MET QB 87 no 90.0 62.7 0.285 0.454 0.169 7 1 no 0.336 0 0
1 11 MET QG 25 yes 85.0 46.1 0.291 0.630 0.339 14 4 yes 1.628 2 6
1 12 ASN QD 22 no 45.0 48.9 0.490 1.002 0.512 14 1 yes 1.403 7 24
1 13 MET QB 70 no 90.0 80.4 0.422 0.524 0.103 9 3 yes 1.090 1 2
1 14 VAL QG 20 no 100.0 97.0 9.206 9.487 0.281 15 4 no 0.097 0 0
1 15 LEU QB 18 no 85.0 98.1 0.132 0.134 0.003 16 9 no 0.081 0 0
1 15 LEU QD 13 no 65.0 62.8 1.502 2.392 0.890 19 11 yes 1.623 14 43
1 16 PRO QB 134 yes 100.0 99.9 1.008 1.008 0.001 2 1 no 0.069 0 0
1 16 PRO QD 93 no 100.0 97.1 2.721 2.803 0.082 7 4 no 0.000 0 0
1 16 PRO QG 132 no 80.0 63.1 0.003 0.004 0.002 2 0 no 0.068 0 0
1 17 GLU QG 59 yes 95.0 74.5 0.111 0.149 0.038 10 6 no 0.065 0 0
1 19 LEU QB 26 no 95.0 90.7 2.583 2.849 0.266 14 8 yes 1.245 1 2
1 19 LEU QD 7 yes 85.0 87.6 25.429 29.024 3.595 25 9 yes 2.343 22 29
1 20 LEU QB 111 no 100.0 91.2 0.014 0.016 0.001 5 1 no 0.196 0 0
1 20 LEU QD 9 no 75.0 57.9 7.100 12.259 5.159 20 5 yes 2.617 19 33
1 21 ASP QB 65 no 70.0 40.8 0.205 0.503 0.298 9 2 no 0.862 0 5
1 22 ASP QB 127 no 35.0 6.8 0.013 0.186 0.173 3 0 no 0.704 0 7
1 23 GLU QB 119 no 65.0 35.7 0.269 0.753 0.484 4 1 yes 1.326 2 21
1 23 GLU QG 110 no 95.0 77.5 0.022 0.028 0.006 5 1 no 0.179 0 0
1 24 GLU QB 122 yes 85.0 81.1 0.336 0.414 0.078 4 2 no 0.607 0 4
1 24 GLU QG 86 no 65.0 65.9 0.137 0.208 0.071 7 1 no 0.598 0 11
1 26 GLU QB 84 no 100.0 98.9 0.791 0.800 0.009 7 0 no 0.088 0 0
1 26 GLU QG 97 no 65.0 78.3 0.231 0.296 0.064 6 0 no 0.550 0 1
1 27 GLU QB 121 no 100.0 91.9 0.516 0.561 0.045 4 2 no 0.000 0 0
1 27 GLU QG 44 no 45.0 20.4 0.588 2.875 2.287 11 2 yes 1.739 21 35
1 28 ILE QG 56 no 100.0 92.2 3.892 4.221 0.329 10 3 no 0.558 0 3
1 29 VAL QG 6 no 100.0 99.0 17.622 17.806 0.184 25 4 no 0.859 0 6
1 30 GLU QB 131 no 100.0 100.0 0.187 0.187 0.000 2 0 no 0.000 0 0
1 30 GLU QG 46 no 70.0 86.7 0.234 0.270 0.036 11 3 no 0.859 0 7
1 31 ASP QB 54 no 90.0 95.6 0.429 0.449 0.020 10 2 no 0.385 0 0
1 32 VAL QG 11 no 100.0 99.9 12.448 12.463 0.015 19 5 no 0.226 0 0
1 33 ARG QB 51 no 100.0 100.0 0.642 0.642 0.000 10 0 no 0.035 0 0
1 34 ASP QB 96 no 70.0 73.3 0.611 0.834 0.223 6 0 no 0.902 0 6
1 35 GLU QB 69 yes 100.0 81.7 5.973 7.312 1.339 9 3 no 0.116 0 0
1 35 GLU QG 37 no 75.0 40.7 1.202 2.953 1.751 12 7 yes 1.748 4 8
1 36 CYS QB 21 no 75.0 56.8 2.201 3.875 1.675 15 7 yes 1.842 10 19
1 37 SER QB 101 no 65.0 47.5 0.738 1.554 0.816 6 1 no 0.123 0 0
1 38 LYS QB 83 yes 100.0 100.0 1.343 1.343 0.000 7 0 no 0.022 0 0
1 38 LYS QD 85 yes 100.0 99.8 1.495 1.497 0.003 7 1 no 0.081 0 0
1 38 LYS QG 50 yes 90.0 99.4 0.834 0.839 0.005 10 0 no 0.181 0 0
1 39 TYR QB 45 yes 100.0 100.0 1.587 1.588 0.000 11 3 no 0.082 0 0
1 40 GLY QA 58 no 95.0 90.7 0.142 0.157 0.015 10 5 no 0.307 0 0
1 41 LEU QB 79 no 40.0 45.8 0.209 0.456 0.247 8 4 yes 1.223 3 8
1 41 LEU QD 30 no 70.0 79.6 0.268 0.337 0.069 13 2 no 0.410 0 0
1 42 VAL QG 4 no 60.0 30.5 4.541 14.887 10.346 30 9 yes 2.714 64 129
1 43 LYS QB 16 no 95.0 46.4 0.208 0.448 0.240 16 3 yes 1.545 1 1
1 43 LYS QD 100 no 75.0 87.7 0.287 0.327 0.040 6 1 no 0.571 0 2
1 45 ILE QG 48 no 50.0 72.6 0.138 0.190 0.052 11 4 no 0.123 0 0
1 46 GLU QB 57 no 50.0 85.2 0.029 0.034 0.005 10 4 no 0.237 0 0
1 46 GLU QG 43 no 95.0 96.8 1.027 1.061 0.034 11 2 no 0.764 0 1
1 47 ILE QG 130 no 100.0 100.0 0.002 0.002 0.000 3 1 no 0.195 0 0
1 48 PRO QD 28 no 95.0 100.0 0.346 0.346 0.000 13 0 no 0.000 0 0
1 48 PRO QG 109 no 100.0 89.0 0.050 0.056 0.006 5 0 no 0.356 0 0
1 49 ARG QB 123 no 60.0 66.1 0.034 0.052 0.017 4 3 no 0.368 0 0
1 49 ARG QD 95 no 60.0 54.3 0.024 0.045 0.020 6 0 no 0.398 0 0
1 49 ARG QG 117 no 40.0 23.7 0.050 0.212 0.162 4 0 no 0.817 0 7
1 50 PRO QB 118 yes 100.0 76.0 0.981 1.290 0.309 4 1 no 0.082 0 0
1 50 PRO QD 15 yes 100.0 35.1 0.154 0.440 0.285 17 11 no 0.195 0 0
1 51 VAL QG 68 no 95.0 99.8 7.617 7.629 0.012 9 3 no 0.373 0 0
1 52 ASP QB 55 yes 100.0 99.0 1.093 1.104 0.011 10 3 no 0.177 0 0
1 53 GLY QA 129 no 30.0 0.1 0.000 0.403 0.402 3 1 no 0.497 0 0
1 54 VAL QG 64 no 80.0 89.3 4.928 5.516 0.588 9 2 yes 1.344 5 8
1 55 GLU QG 62 no 80.0 66.2 0.026 0.039 0.013 9 1 no 0.167 0 0
1 56 VAL QG 35 no 80.0 85.6 7.906 9.240 1.334 12 4 yes 2.757 4 16
1 57 PRO QB 108 no 75.0 62.3 0.631 1.013 0.382 5 0 yes 1.497 3 5
1 57 PRO QD 63 yes 100.0 58.2 0.121 0.208 0.087 9 2 no 0.071 0 0
1 57 PRO QG 128 no 90.0 99.9 1.723 1.726 0.002 3 1 no 0.075 0 0
1 58 GLY QA 90 yes 100.0 99.9 0.579 0.579 0.000 7 2 no 0.064 0 0
1 59 CYS QB 17 no 100.0 83.6 7.193 8.608 1.415 16 4 no 0.108 0 0
1 60 GLY QA 124 yes 100.0 84.8 0.615 0.725 0.110 4 4 no 0.780 0 1
1 61 LYS QB 40 no 100.0 98.3 0.576 0.586 0.010 11 1 no 0.102 0 0
1 61 LYS QG 78 no 90.0 79.3 1.865 2.351 0.486 8 4 no 0.780 0 1
1 62 ILE QG 99 no 75.0 63.1 0.335 0.531 0.196 6 1 no 0.789 0 5
1 63 PHE QB 14 no 100.0 98.7 5.495 5.568 0.073 18 8 no 0.068 0 0
1 64 VAL QG 8 no 65.0 40.9 2.248 5.501 3.253 23 6 yes 1.847 16 48
1 65 GLU QB 24 yes 100.0 88.1 2.545 2.888 0.343 14 4 no 0.061 0 0
1 65 GLU QG 36 no 95.0 45.5 3.075 6.754 3.679 12 5 no 0.816 0 3
1 66 PHE QB 53 no 95.0 100.0 0.325 0.325 0.000 10 2 no 0.000 0 0
1 68 SER QB 61 no 65.0 47.6 0.269 0.566 0.297 9 0 yes 1.273 3 5
1 69 VAL QG 2 yes 100.0 98.7 22.869 23.173 0.303 39 13 no 0.796 0 2
1 70 PHE QD 94 no 55.0 34.0 1.727 5.080 3.353 6 0 yes 2.757 22 22
1 71 ASP QB 33 yes 85.0 85.5 0.726 0.849 0.123 13 4 no 0.862 0 3
1 72 CYS QB 32 no 45.0 22.1 0.104 0.470 0.366 13 3 no 0.989 0 9
1 73 GLN QB 89 no 95.0 97.8 0.347 0.355 0.008 7 2 no 0.084 0 0
1 73 GLN QE 34 no 95.0 98.9 0.715 0.724 0.008 13 11 no 0.305 0 0
1 73 GLN QG 92 yes 85.0 86.2 0.813 0.943 0.130 7 4 no 0.851 0 3
1 74 LYS QB 19 yes 100.0 58.5 2.120 3.626 1.506 15 4 no 0.094 0 0
1 74 LYS QD 133 no 60.0 100.0 0.089 0.089 0.000 2 1 no 0.000 0 0
1 74 LYS QG 82 no 100.0 99.7 1.972 1.978 0.006 7 0 no 0.093 0 0
1 77 GLN QE 126 no 95.0 99.9 1.369 1.370 0.002 3 0 no 0.096 0 0
1 77 GLN QG 116 no 80.0 66.2 0.008 0.012 0.004 4 0 no 0.236 0 0
1 78 GLY QA 107 no 85.0 87.4 0.054 0.062 0.008 5 0 no 0.257 0 0
1 79 LEU QB 67 no 100.0 99.9 3.554 3.558 0.004 9 3 no 0.095 0 0
1 79 LEU QD 12 yes 100.0 77.4 4.460 5.761 1.301 19 8 no 0.648 0 1
1 81 GLY QA 112 no 100.0 47.2 2.535 5.372 2.837 5 2 no 0.079 0 0
1 82 ARG QB 39 no 15.0 13.1 0.047 0.362 0.314 11 0 yes 1.616 3 5
1 82 ARG QG 125 no 20.0 65.6 0.003 0.005 0.002 3 0 no 0.083 0 0
1 83 LYS QG 38 no 55.0 18.2 0.025 0.139 0.114 11 0 no 0.439 0 0
1 84 PHE QB 31 no 100.0 98.8 0.392 0.396 0.005 13 3 no 0.141 0 0
1 86 ASN QB 42 no 95.0 92.6 1.469 1.587 0.118 11 2 yes 1.425 1 1
1 86 ASN QD 103 no 100.0 100.0 0.273 0.273 0.000 6 2 no 0.000 0 0
1 87 ARG QB 74 yes 100.0 99.8 2.106 2.111 0.005 8 3 no 0.087 0 0
1 87 ARG QD 73 no 65.0 32.5 0.195 0.599 0.404 9 7 no 0.250 0 0
1 87 ARG QG 81 no 100.0 91.0 0.084 0.092 0.008 7 0 no 0.091 0 0
1 88 VAL QG 41 no 45.0 7.3 0.396 5.458 5.062 11 2 yes 2.010 39 75
1 89 VAL QG 3 no 100.0 97.1 13.454 13.862 0.408 32 6 yes 1.008 1 11
1 92 LYS QG 80 no 85.0 95.1 0.266 0.280 0.014 7 0 no 0.268 0 0
1 93 TYR QB 49 yes 100.0 99.7 1.948 1.954 0.006 10 0 no 0.106 0 0
1 94 CYS QB 47 yes 95.0 52.8 1.253 2.374 1.121 11 4 no 0.243 0 0
1 96 PRO QB 120 yes 95.0 90.1 1.734 1.925 0.192 4 2 no 0.076 0 0
1 96 PRO QD 23 no 100.0 98.5 1.428 1.450 0.022 14 3 no 0.088 0 0
1 96 PRO QG 29 no 100.0 74.8 1.339 1.791 0.452 13 2 no 0.095 0 0
1 97 ASP QB 106 yes 100.0 99.6 2.548 2.557 0.009 5 0 no 0.097 0 0
1 99 TYR QB 77 no 80.0 68.5 0.146 0.213 0.067 8 4 no 0.034 0 0
1 100 HIS QB 115 no 100.0 100.0 0.225 0.225 0.000 4 0 no 0.000 0 0
1 101 ARG QB 91 no 65.0 7.7 0.011 0.149 0.137 7 3 no 0.075 0 0
1 101 ARG QG 98 yes 95.0 99.5 0.151 0.151 0.001 6 1 no 0.059 0 0
1 102 ARG QB 76 yes 75.0 77.5 0.452 0.583 0.131 8 4 no 0.722 0 3
1 102 ARG QD 71 no 50.0 28.9 0.041 0.142 0.101 9 4 no 0.780 0 2
1 102 ARG QG 60 no 70.0 69.4 0.282 0.406 0.124 9 0 yes 1.221 4 7
1 103 ASP QB 52 yes 100.0 97.8 0.236 0.241 0.005 10 2 no 0.088 0 0
1 104 PHE QB 66 no 95.0 85.8 1.751 2.041 0.289 9 3 no 0.450 0 0
1 105 TRP QB 114 no 100.0 50.2 0.001 0.002 0.001 4 0 no 0.135 0 0
stop_
save_
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