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 |
|
|
547044 |
2lu2   |
18506 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lu2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 23.8
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 24.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 39.485
_Stereo_assign_list.Total_e_high_states 338.684
_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 58 GLU QB 83 no 70.0 12.9 0.017 0.130 0.113 9 7 no 0.502 0 1
1 58 GLU QG 56 no 70.0 66.3 3.867 5.831 1.964 17 12 yes 1.745 4 17
1 59 MET QG 25 no 90.0 43.6 1.057 2.425 1.368 27 18 yes 1.352 2 9
1 61 ARG QB 62 no 40.0 50.8 0.021 0.042 0.021 14 7 no 0.395 0 0
1 61 ARG QG 40 no 90.0 53.4 2.106 3.944 1.838 22 16 yes 1.156 1 2
1 62 LEU QB 52 no 100.0 98.6 4.090 4.148 0.057 19 8 no 0.308 0 0
1 62 LEU QD 48 no 100.0 99.5 16.915 17.006 0.091 20 12 no 0.500 0 1
1 63 MET QB 58 yes 100.0 91.0 3.658 4.018 0.360 16 12 no 0.110 0 0
1 63 MET QG 102 no 100.0 40.0 0.008 0.020 0.012 3 3 no 0.232 0 0
1 64 VAL QG 1 no 100.0 99.2 23.094 23.272 0.179 58 16 no 0.500 0 1
1 66 GLU QB 21 yes 100.0 97.7 2.119 2.168 0.049 29 20 no 0.356 0 0
1 66 GLU QG 55 no 90.0 66.7 2.113 3.166 1.053 17 10 yes 1.273 1 4
1 67 LYS QB 79 yes 100.0 100.0 0.129 0.129 0.000 10 8 no 0.000 0 0
1 67 LYS QD 73 no 100.0 71.6 0.788 1.100 0.312 12 11 no 0.879 0 3
1 67 LYS QE 97 no 90.0 78.3 1.946 2.485 0.538 5 3 yes 1.338 2 4
1 67 LYS QG 87 no 100.0 100.0 0.033 0.033 0.000 9 9 no 0.190 0 0
1 68 GLN QB 104 no 60.0 48.4 0.129 0.266 0.137 2 2 no 0.404 0 0
1 69 GLU QB 82 no 80.0 59.0 1.128 1.912 0.783 9 7 yes 1.469 2 7
1 70 SER QB 93 yes 100.0 98.2 0.407 0.414 0.007 6 2 no 0.119 0 0
1 71 LYS QB 65 no 60.0 5.2 0.025 0.486 0.461 14 13 no 0.212 0 0
1 71 LYS QD 32 no 60.0 18.7 0.403 2.149 1.746 25 21 yes 1.554 9 15
1 71 LYS QE 99 no 100.0 27.6 0.136 0.493 0.357 4 3 no 0.522 0 1
1 71 LYS QG 57 no 30.0 45.3 0.369 0.816 0.447 16 12 yes 1.441 2 3
1 72 ASN QB 71 no 70.0 65.9 1.902 2.885 0.983 12 9 yes 1.251 3 3
1 73 PHE QB 30 no 100.0 94.1 3.904 4.148 0.244 25 12 no 0.686 0 2
1 74 SER QB 76 yes 80.0 82.2 1.115 1.356 0.241 10 2 yes 1.169 1 3
1 75 LYS QB 105 no 100.0 38.8 0.012 0.032 0.019 1 1 no 0.247 0 0
1 75 LYS QD 84 no 40.0 1.8 0.008 0.476 0.468 9 8 no 0.999 0 2
1 75 LYS QE 92 no 30.0 30.0 0.107 0.358 0.250 7 5 yes 1.085 1 5
1 75 LYS QG 72 yes 100.0 91.1 0.445 0.489 0.044 12 10 no 0.189 0 0
1 76 MET QB 18 yes 100.0 93.7 0.778 0.830 0.052 29 13 no 0.326 0 0
1 76 MET QG 8 no 90.0 85.4 4.513 5.287 0.773 36 22 no 0.746 0 3
1 78 LYS QB 35 no 90.0 67.4 0.180 0.268 0.087 23 15 no 0.539 0 1
1 78 LYS QD 86 no 90.0 86.8 1.771 2.040 0.269 9 9 no 0.763 0 2
1 78 LYS QE 44 no 100.0 82.4 3.733 4.529 0.795 21 13 no 0.999 0 2
1 78 LYS QG 10 no 70.0 78.0 2.288 2.932 0.644 34 19 yes 1.371 2 4
1 79 SER QB 63 no 100.0 100.0 0.083 0.083 0.000 14 8 no 0.000 0 0
1 82 PHE QB 16 yes 100.0 95.0 2.464 2.595 0.131 31 15 no 0.178 0 0
1 83 SER QB 95 no 60.0 37.9 0.002 0.006 0.004 5 1 no 0.102 0 0
1 85 ARG QB 78 no 100.0 100.0 5.485 5.485 0.001 10 7 no 0.045 0 0
1 85 ARG QD 9 no 100.0 85.9 2.260 2.630 0.371 35 20 no 0.507 0 1
1 85 ARG QG 7 no 100.0 92.2 3.692 4.003 0.310 36 18 yes 1.029 1 2
1 86 ILE QG 20 yes 100.0 100.0 6.721 6.723 0.001 29 16 no 0.046 0 0
1 87 GLU QB 59 yes 100.0 91.2 3.318 3.639 0.321 16 14 no 0.181 0 0
1 87 GLU QG 80 yes 100.0 91.9 1.078 1.174 0.096 10 9 no 0.000 0 0
1 88 GLU QB 41 yes 100.0 75.4 3.326 4.413 1.087 22 18 no 0.161 0 0
1 88 GLU QG 68 no 90.0 77.0 3.835 4.980 1.144 12 5 yes 1.832 1 4
1 89 LEU QB 24 yes 100.0 81.4 0.645 0.792 0.147 27 9 no 0.619 0 2
1 89 LEU QD 28 no 100.0 96.5 2.837 2.942 0.104 26 22 no 0.430 0 0
1 90 GLY QA 61 no 100.0 90.7 3.422 3.773 0.351 15 8 no 0.201 0 0
1 91 GLY QA 34 yes 100.0 88.6 3.630 4.098 0.468 23 8 yes 1.454 2 3
1 93 ILE QG 15 no 90.0 35.1 1.414 4.028 2.614 31 14 no 0.178 0 0
1 94 SER QB 46 no 100.0 99.2 6.602 6.652 0.050 20 7 no 0.263 0 0
1 95 PHE QB 53 no 100.0 72.5 0.770 1.063 0.293 18 4 yes 1.509 1 1
1 96 LEU QB 29 no 100.0 99.4 2.029 2.040 0.012 25 7 no 0.216 0 0
1 96 LEU QD 36 no 90.0 62.1 0.776 1.251 0.474 23 17 yes 1.528 2 4
1 98 GLU QB 98 yes 80.0 67.4 0.728 1.080 0.352 4 1 yes 1.332 2 2
1 98 GLU QG 96 no 90.0 81.6 0.657 0.805 0.148 5 2 yes 1.213 1 1
1 100 GLY QA 50 yes 100.0 76.7 0.240 0.313 0.073 19 5 no 0.355 0 0
1 103 MET QB 31 no 100.0 92.7 1.711 1.846 0.135 25 18 no 0.650 0 2
1 103 MET QG 17 no 70.0 31.8 0.906 2.846 1.940 31 20 yes 1.682 6 11
1 104 ILE QG 22 no 100.0 98.4 3.913 3.976 0.063 28 7 no 0.332 0 0
1 105 GLU QB 91 no 100.0 100.0 0.032 0.032 0.000 7 3 no 0.329 0 0
1 105 GLU QG 11 yes 100.0 90.0 2.926 3.250 0.324 34 20 no 0.329 0 0
1 106 LEU QD 5 no 100.0 76.8 1.399 1.823 0.423 40 33 yes 1.546 1 2
1 107 PRO QB 13 yes 100.0 84.8 5.477 6.459 0.982 34 23 no 0.569 0 2
1 107 PRO QD 77 yes 100.0 100.0 1.236 1.236 0.000 10 6 no 0.000 0 0
1 107 PRO QG 14 no 100.0 98.1 4.770 4.860 0.091 32 24 no 0.369 0 0
1 108 LYS QB 38 no 100.0 94.5 0.164 0.173 0.009 22 13 no 0.131 0 0
1 108 LYS QD 75 yes 80.0 82.5 0.141 0.171 0.030 11 8 no 0.251 0 0
1 108 LYS QE 70 no 70.0 57.5 1.422 2.472 1.049 12 6 yes 1.664 3 7
1 108 LYS QG 45 no 100.0 90.1 5.231 5.807 0.576 21 14 no 0.926 0 5
1 110 VAL QG 3 no 100.0 97.7 38.273 39.170 0.897 49 27 no 0.515 0 1
1 111 SER QB 49 no 90.0 96.3 2.607 2.707 0.100 20 13 no 0.660 0 2
1 112 GLU QB 94 no 100.0 100.0 0.149 0.149 0.000 6 3 no 0.000 0 0
1 112 GLU QG 89 no 100.0 99.3 2.840 2.861 0.021 8 3 no 0.008 0 0
1 113 HIS QB 60 no 100.0 78.0 1.237 1.586 0.348 15 7 no 0.965 0 2
1 114 ASP QB 12 yes 80.0 82.7 3.511 4.245 0.734 34 22 no 0.718 0 6
1 115 MET QB 27 no 100.0 87.7 2.790 3.181 0.390 26 16 yes 1.185 1 3
1 115 MET QG 39 no 100.0 89.8 0.978 1.089 0.112 22 15 no 0.305 0 0
1 116 ASP QB 51 no 100.0 98.2 0.700 0.712 0.013 19 7 no 0.141 0 0
1 118 LEU QB 37 no 100.0 97.0 1.963 2.023 0.060 22 9 no 0.230 0 0
1 118 LEU QD 2 no 100.0 98.8 19.539 19.776 0.236 56 47 no 0.375 0 0
1 119 LEU QB 47 yes 100.0 98.3 4.664 4.746 0.082 20 9 no 0.217 0 0
1 119 LEU QD 6 no 100.0 98.5 8.834 8.967 0.133 37 26 no 0.709 0 1
1 120 HIS QB 43 yes 100.0 94.8 2.170 2.289 0.119 21 10 no 0.235 0 0
1 121 ASP QB 42 no 100.0 97.0 1.246 1.285 0.039 21 8 no 0.174 0 0
1 122 ILE QG 4 no 100.0 94.3 8.416 8.924 0.508 48 24 yes 1.208 1 2
1 123 LEU QB 26 no 100.0 96.8 0.959 0.991 0.032 26 11 no 0.209 0 0
1 123 LEU QD 23 no 100.0 99.6 7.336 7.366 0.030 28 23 no 0.454 0 0
1 126 GLY QA 54 no 100.0 79.0 2.388 3.024 0.635 18 7 yes 1.327 3 3
1 127 GLY QA 33 yes 100.0 94.1 1.437 1.527 0.090 24 11 no 0.326 0 0
1 129 VAL QG 19 no 100.0 93.0 8.901 9.570 0.670 29 16 no 0.203 0 0
1 130 GLY QA 88 yes 100.0 98.6 0.312 0.317 0.005 8 3 no 0.000 0 0
1 131 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 131 LEU QD 74 no 20.0 82.7 0.186 0.225 0.039 11 8 no 0.360 0 0
1 132 ASP QB 69 no 100.0 98.1 1.419 1.446 0.028 12 6 no 0.265 0 0
1 133 SER QB 66 no 50.0 37.4 0.274 0.732 0.459 13 9 no 0.500 0 1
1 134 GLU QB 81 no 90.0 89.4 1.409 1.576 0.168 9 7 yes 1.080 1 1
1 136 LYS QB 90 no 100.0 94.5 3.396 3.592 0.196 8 5 no 0.000 0 0
1 136 LYS QD 85 no 50.0 5.0 0.069 1.378 1.310 9 9 no 0.999 0 6
1 136 LYS QE 101 no 50.0 24.0 0.113 0.470 0.357 3 3 no 0.522 0 1
1 136 LYS QG 64 no 40.0 14.0 0.065 0.462 0.397 14 12 no 0.955 0 2
1 137 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 137 LEU QD 67 no 80.0 51.3 0.358 0.698 0.340 13 12 no 0.965 0 1
stop_
save_
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