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 |
|
|
605846 |
5frh   |
25956 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5frh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 19.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 27.894
_Stereo_assign_list.Total_e_high_states 163.480
_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 5 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 8 GLU QB 53 no 60.0 52.8 0.219 0.415 0.196 7 1 yes 1.024 1 5
1 8 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 PRO QB 66 yes 80.0 72.0 0.868 1.205 0.338 6 3 no 0.700 0 2
1 9 PRO QD 40 yes 80.0 80.9 5.727 7.080 1.353 9 5 yes 1.289 2 2
1 11 GLU QB 69 no 20.0 56.5 0.127 0.225 0.098 5 0 no 0.545 0 1
1 11 GLU QG 38 no 50.0 21.3 1.453 6.829 5.376 9 2 yes 1.449 1 3
1 13 ASP QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 14 CYS QB 72 no 20.0 100.0 0.015 0.015 0.000 5 1 no 0.000 0 0
1 15 SER QB 131 yes 100.0 100.0 0.341 0.341 0.000 1 1 no 0.015 0 0
1 16 GLU QB 58 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.205 0 0
1 16 GLU QG 112 no 100.0 99.1 0.086 0.087 0.001 2 0 no 0.547 0 3
1 17 ILE QG 35 no 70.0 58.7 0.202 0.343 0.142 9 0 no 0.821 0 2
1 18 LEU QD 130 no 100.0 92.8 4.413 4.753 0.341 1 1 no 0.015 0 0
1 19 ASP QB 32 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.080 0 0
1 20 HIS QB 24 no 100.0 99.8 0.724 0.726 0.002 12 0 no 0.068 0 0
1 21 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 21 LEU QD 14 no 100.0 99.3 10.825 10.906 0.081 16 7 no 0.293 0 0
1 22 TYR QB 16 no 100.0 99.8 0.354 0.355 0.001 15 3 no 0.040 0 0
1 23 GLU QB 47 yes 80.0 77.3 1.058 1.370 0.311 8 2 yes 1.299 2 2
1 23 GLU QG 46 no 60.0 35.2 0.158 0.448 0.290 8 2 yes 1.005 1 3
1 24 PHE QB 26 no 80.0 98.1 1.187 1.210 0.024 12 3 no 0.293 0 0
1 25 LEU QD 9 no 100.0 95.1 10.619 11.167 0.548 19 6 yes 1.070 2 4
1 26 ASP QB 13 yes 100.0 79.6 4.925 6.191 1.266 16 3 yes 1.462 7 7
1 27 LYS QB 52 no 70.0 69.4 0.910 1.311 0.402 7 1 yes 1.251 7 7
1 27 LYS QG 96 no 30.0 100.0 0.013 0.013 0.000 3 0 no 0.000 0 0
1 30 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 PRO QD 100 no 90.0 98.5 2.232 2.265 0.033 3 1 no 0.380 0 0
1 30 PRO QG 126 no 100.0 61.0 0.004 0.007 0.003 1 0 no 0.054 0 0
1 31 ASP QB 84 no 20.0 55.1 0.006 0.010 0.005 4 0 no 0.217 0 0
1 32 SER QB 83 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.080 0 0
1 33 ASP QB 82 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.173 0 0
1 35 VAL QG 29 no 100.0 100.0 3.645 3.646 0.001 11 1 no 0.063 0 0
1 36 LYS QB 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LYS QD 116 no 80.0 99.9 0.246 0.246 0.000 2 1 no 0.033 0 0
1 36 LYS QG 41 no 90.0 99.6 1.859 1.867 0.008 8 0 no 0.282 0 0
1 37 PHE QB 27 no 100.0 97.6 0.902 0.924 0.022 12 5 no 0.085 0 0
1 38 GLU QG 68 no 50.0 0.7 0.002 0.281 0.279 5 0 no 0.602 0 8
1 40 HIS QB 37 yes 100.0 98.0 3.291 3.358 0.067 9 1 no 0.255 0 0
1 41 PHE QB 25 yes 100.0 94.2 0.237 0.251 0.015 12 3 no 0.169 0 0
1 42 GLU QB 128 no 70.0 70.6 0.128 0.182 0.053 1 1 no 0.552 0 4
1 43 GLU QB 33 yes 100.0 67.9 0.426 0.627 0.201 10 2 no 0.552 0 4
1 43 GLU QG 99 no 70.0 7.9 0.025 0.312 0.288 3 1 yes 0.828 0 6
1 44 SER QB 63 no 50.0 33.0 0.185 0.560 0.375 6 1 yes 1.139 1 5
1 45 SER QB 98 no 90.0 8.8 0.041 0.466 0.425 3 1 no 0.529 0 2
1 46 PRO QB 67 no 100.0 100.0 0.028 0.028 0.000 5 0 no 0.000 0 0
1 47 CYS QB 15 yes 90.0 96.5 0.111 0.115 0.004 15 2 no 0.147 0 0
1 48 LEU QB 45 no 50.0 36.3 0.227 0.625 0.398 8 2 yes 1.307 4 4
1 48 LEU QD 6 no 90.0 97.2 0.351 0.361 0.010 21 9 no 0.162 0 0
1 49 GLU QB 95 no 60.0 100.0 0.089 0.089 0.000 3 0 no 0.000 0 0
1 49 GLU QG 97 no 20.0 97.2 0.075 0.077 0.002 3 1 no 0.146 0 0
1 50 LYS QD 124 no 50.0 100.0 0.077 0.077 0.000 1 0 no 0.017 0 0
1 51 TYR QB 8 no 80.0 81.7 0.022 0.027 0.005 19 4 no 0.192 0 0
1 52 GLY QA 62 no 100.0 97.9 0.746 0.762 0.016 6 1 no 0.143 0 0
1 53 LEU QB 115 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.078 0 0
1 53 LEU QD 2 no 100.0 99.5 5.381 5.410 0.029 26 14 no 0.192 0 0
1 54 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 54 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLN QG 81 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.190 0 0
1 57 VAL QG 7 no 70.0 97.2 2.301 2.368 0.067 20 4 no 0.169 0 0
1 58 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 LYS QG 36 no 70.0 26.7 0.862 3.234 2.372 9 1 yes 2.342 8 11
1 59 LYS QB 80 no 100.0 100.0 0.028 0.028 0.000 4 0 no 0.193 0 0
1 59 LYS QD 121 no 60.0 96.8 0.661 0.683 0.022 1 0 yes 1.352 4 4
1 59 LYS QE 90 no 70.0 27.0 0.613 2.269 1.656 4 2 yes 1.258 2 7
1 59 LYS QG 87 yes 90.0 85.2 0.525 0.616 0.091 4 1 no 0.941 0 1
1 60 LEU QB 10 no 60.0 61.7 1.902 3.082 1.179 17 6 yes 1.757 12 20
1 60 LEU QD 1 no 100.0 91.7 8.877 9.678 0.801 26 10 yes 1.359 4 4
1 61 VAL QG 39 no 50.0 72.6 0.057 0.078 0.021 9 3 no 0.117 0 0
1 62 LYS QB 42 no 90.0 61.0 0.797 1.307 0.510 8 1 yes 1.472 3 3
1 62 LYS QD 111 no 70.0 59.9 1.166 1.946 0.781 2 0 yes 1.512 7 14
1 62 LYS QE 86 no 70.0 45.4 0.598 1.317 0.719 4 1 yes 1.022 1 6
1 62 LYS QG 120 no 100.0 99.0 0.781 0.789 0.008 1 0 no 0.138 0 0
1 63 ARG QB 28 no 90.0 100.0 0.035 0.035 0.000 11 1 no 0.000 0 0
1 63 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLN QB 44 yes 100.0 99.5 1.016 1.021 0.005 8 2 no 0.197 0 0
1 67 GLN QG 113 no 40.0 48.0 0.031 0.064 0.033 2 1 no 0.568 0 1
1 68 ASP QB 93 no 70.0 94.7 0.645 0.681 0.036 3 0 no 0.487 0 0
1 69 ASP QB 51 no 60.0 46.1 0.176 0.381 0.205 7 1 yes 1.251 1 2
1 70 VAL QG 55 no 100.0 98.8 1.360 1.376 0.016 7 4 no 0.243 0 0
1 71 PRO QD 22 no 100.0 96.3 0.980 1.018 0.038 13 4 no 0.243 0 0
1 71 PRO QG 103 no 70.0 49.0 0.009 0.018 0.009 3 2 no 0.182 0 0
1 72 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 57 no 70.0 72.7 0.083 0.114 0.031 6 0 no 0.530 0 1
1 74 LEU QB 23 no 40.0 90.3 0.917 1.016 0.099 13 5 no 0.915 0 3
1 74 LEU QD 108 no 100.0 93.3 0.377 0.404 0.027 2 0 no 0.233 0 0
1 75 ARG QB 18 yes 100.0 97.0 1.409 1.453 0.044 15 10 no 0.200 0 0
1 75 ARG QD 56 yes 80.0 53.8 0.380 0.705 0.326 7 5 no 0.115 0 0
1 75 ARG QG 102 no 100.0 98.7 0.027 0.027 0.000 3 2 no 0.022 0 0
1 77 LYS QB 64 yes 80.0 92.0 0.214 0.232 0.019 6 2 no 0.336 0 0
1 78 VAL QG 12 no 100.0 98.1 5.114 5.215 0.100 16 3 no 0.156 0 0
1 79 MET QB 19 no 50.0 29.9 0.362 1.210 0.848 14 2 yes 1.018 1 6
1 79 MET QG 127 no 40.0 94.1 0.004 0.004 0.000 1 1 no 0.000 0 0
1 80 GLY QA 43 yes 100.0 99.4 1.987 1.998 0.012 8 2 no 0.125 0 0
1 81 ARG QB 65 no 20.0 10.6 0.005 0.052 0.046 6 3 no 0.261 0 0
1 81 ARG QD 11 no 50.0 42.1 0.035 0.082 0.048 17 11 no 0.129 0 0
1 81 ARG QG 75 no 100.0 100.0 0.007 0.007 0.000 5 4 no 0.233 0 0
1 82 LEU QB 17 no 100.0 99.7 2.282 2.289 0.007 15 5 no 0.153 0 0
1 82 LEU QD 4 no 100.0 97.4 7.924 8.136 0.211 23 9 yes 0.680 0 5
1 83 ASP QB 30 no 50.0 5.8 0.080 1.373 1.293 11 3 no 0.125 0 0
1 84 LEU QB 31 yes 100.0 97.2 0.824 0.848 0.024 11 5 no 0.209 0 0
1 84 LEU QD 3 no 100.0 96.9 10.076 10.395 0.319 24 11 yes 1.122 1 3
1 85 ILE QG 61 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.021 0 0
1 86 ARG QB 21 no 100.0 99.3 2.162 2.176 0.014 13 4 no 0.133 0 0
1 86 ARG QD 34 no 70.0 57.3 0.361 0.631 0.269 10 6 yes 0.941 0 7
1 86 ARG QG 74 no 80.0 87.0 0.013 0.015 0.002 5 3 no 0.000 0 0
1 87 SER QB 107 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 88 GLY QA 92 no 0.0 0.0 0.000 0.007 0.007 3 0 no 0.143 0 0
1 89 GLN QB 71 no 70.0 42.4 0.568 1.340 0.772 5 1 yes 1.120 6 8
1 89 GLN QG 50 no 40.0 20.1 0.054 0.267 0.214 7 1 no 0.938 0 2
1 90 SER QB 60 no 80.0 96.5 0.165 0.171 0.006 6 1 no 0.228 0 0
1 91 VAL QG 5 no 100.0 87.6 5.341 6.094 0.753 23 11 yes 1.518 1 9
1 92 PRO QB 73 no 100.0 81.7 0.010 0.012 0.002 5 3 no 0.122 0 0
1 92 PRO QD 20 no 70.0 73.9 0.509 0.689 0.180 14 9 no 0.180 0 0
1 92 PRO QG 48 no 70.0 60.9 0.134 0.220 0.086 8 5 no 0.443 0 0
1 93 GLU QB 70 no 70.0 49.5 0.092 0.187 0.094 5 1 no 0.463 0 0
1 93 GLU QG 85 yes 90.0 85.6 0.146 0.171 0.025 4 1 no 0.463 0 0
1 94 HIS QB 78 no 50.0 69.4 0.010 0.014 0.004 4 0 no 0.200 0 0
1 95 ASP QB 49 no 70.0 35.4 0.001 0.004 0.003 7 0 no 0.130 0 0
1 96 VAL QG 106 no 80.0 91.2 0.061 0.067 0.006 2 0 no 0.138 0 0
1 100 PRO QB 89 yes 100.0 99.2 1.969 1.985 0.015 4 2 no 0.240 0 0
1 100 PRO QD 54 no 30.0 34.8 0.005 0.015 0.010 7 2 no 0.177 0 0
1 101 SER QB 105 no 90.0 76.1 0.016 0.021 0.005 2 0 no 0.232 0 0
1 102 SER QB 77 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0
1 105 PRO QD 76 yes 100.0 100.0 2.017 2.017 0.000 4 0 no 0.019 0 0
1 105 PRO QG 91 yes 100.0 99.6 1.163 1.168 0.005 3 0 no 0.078 0 0
1 106 GLN QB 88 no 50.0 11.8 0.015 0.131 0.115 4 2 no 0.494 0 0
1 106 GLN QG 101 no 30.0 77.4 0.396 0.511 0.115 3 2 no 0.494 0 0
1 107 GLU QB 104 yes 90.0 79.0 0.287 0.363 0.076 2 0 no 0.859 0 1
1 108 SER QB 119 no 30.0 32.0 0.005 0.016 0.011 1 0 no 0.230 0 0
stop_
save_
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