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 |
|
|
618546 |
5nko   |
34120 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nko
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 160
_Stereo_assign_list.Swap_count 48
_Stereo_assign_list.Swap_percentage 30.0
_Stereo_assign_list.Deassign_count 96
_Stereo_assign_list.Deassign_percentage 60.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 495.960
_Stereo_assign_list.Total_e_high_states 725.363
_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 2 ILE QG 38 no 70.0 4.4 0.008 0.186 0.178 11 0 no 0.357 0 0
1 3 GLU QB 94 yes 80.0 40.7 0.686 1.684 0.998 6 0 yes 1.251 1 10
1 4 ILE QG 146 yes 100.0 95.3 0.385 0.404 0.019 2 0 no 0.235 0 0
1 5 ILE QG 70 yes 90.0 34.3 0.141 0.412 0.271 8 0 no 0.524 0 3
1 6 ARG QB 148 no 100.0 100.0 0.092 0.092 0.000 2 1 no 0.000 0 0
1 6 ARG QD 82 yes 100.0 70.2 0.915 1.303 0.388 8 4 yes 0.769 0 6
1 6 ARG QG 128 no 100.0 99.4 0.827 0.832 0.005 5 3 no 0.207 0 0
1 7 SER QB 120 no 50.0 12.7 0.293 2.314 2.021 5 0 yes 1.917 7 16
1 8 LYS QB 136 yes 100.0 32.8 1.420 4.333 2.914 4 2 yes 3.212 3 4
1 8 LYS QD 160 no 100.0 100.0 0.012 0.012 0.000 1 1 no 0.112 0 0
1 8 LYS QG 100 no 40.0 5.7 0.007 0.127 0.119 6 3 no 0.593 0 2
1 9 GLU QB 130 no 40.0 22.1 0.003 0.015 0.012 4 0 no 0.185 0 0
1 9 GLU QG 156 no 80.0 87.5 0.000 0.000 0.000 1 0 no 0.063 0 0
1 10 PHE QB 52 no 80.0 2.1 0.283 13.576 13.294 10 2 yes 4.565 15 19
1 12 LEU QB 74 no 70.0 11.5 3.311 28.710 25.399 8 1 yes 6.769 22 41
1 12 LEU QD 61 no 70.0 11.8 3.935 33.412 29.477 9 3 yes 6.178 27 33
1 14 PRO QB 22 yes 100.0 34.7 3.633 10.484 6.851 14 4 yes 2.497 11 40
1 14 PRO QD 106 no 60.0 33.5 0.101 0.302 0.201 6 4 no 0.885 0 4
1 15 MET QB 99 yes 90.0 81.7 4.978 6.094 1.117 6 3 yes 0.755 0 18
1 15 MET QG 57 no 70.0 87.2 0.308 0.353 0.045 10 5 no 0.344 0 0
1 16 ASP QB 18 no 60.0 7.7 0.076 0.987 0.912 15 3 yes 1.033 2 14
1 17 SER QB 48 no 100.0 99.1 0.829 0.836 0.007 10 0 no 0.217 0 0
1 18 GLU QB 119 yes 100.0 96.6 1.444 1.495 0.051 5 0 no 0.247 0 0
1 18 GLU QG 122 no 100.0 100.0 0.530 0.530 0.000 5 1 no 0.000 0 0
1 19 GLU QB 16 yes 100.0 92.9 2.366 2.547 0.180 15 2 no 0.652 0 2
1 19 GLU QG 26 no 70.0 15.0 1.035 6.878 5.843 13 4 yes 1.053 2 20
1 21 VAL QG 4 yes 100.0 59.6 8.038 13.477 5.438 39 8 yes 1.218 22 71
1 22 LEU QB 20 yes 90.0 43.1 1.860 4.319 2.459 15 4 yes 2.051 6 14
1 22 LEU QD 88 yes 100.0 89.1 8.167 9.171 1.004 7 2 yes 1.115 4 10
1 23 GLN QE 135 no 100.0 94.3 0.371 0.393 0.022 4 2 no 0.344 0 0
1 23 GLN QG 76 no 40.0 3.1 0.066 2.148 2.082 8 2 no 0.855 0 8
1 24 MET QB 150 no 90.0 12.7 0.109 0.856 0.748 2 2 yes 1.158 7 10
1 24 MET QG 118 yes 100.0 67.1 0.216 0.322 0.106 5 0 no 0.433 0 0
1 25 ASN QB 51 no 60.0 8.5 0.116 1.366 1.250 10 2 yes 1.228 1 17
1 25 ASN QD 126 no 50.0 27.3 0.117 0.429 0.312 5 2 yes 1.205 4 11
1 26 LEU QB 34 no 90.0 56.2 2.319 4.123 1.805 12 4 yes 2.415 1 11
1 26 LEU QD 66 yes 90.0 74.3 0.751 1.011 0.260 9 5 no 0.721 0 1
1 27 LEU QB 32 no 100.0 58.3 2.449 4.203 1.754 12 3 yes 0.874 0 20
1 27 LEU QD 11 yes 80.0 8.9 15.149 169.351 154.202 19 5 yes 12.848 44 82
1 28 GLY QA 117 no 100.0 100.0 0.080 0.080 0.000 5 0 no 0.016 0 0
1 29 HIS QB 24 yes 100.0 57.6 2.079 3.609 1.529 13 1 yes 1.240 8 10
1 30 ASP QB 132 yes 90.0 85.7 2.990 3.490 0.500 4 1 yes 1.480 2 2
1 31 PHE QB 6 no 70.0 6.0 0.201 3.361 3.160 30 5 yes 0.977 0 50
1 32 PHE QB 40 no 100.0 41.5 1.523 3.665 2.143 11 5 yes 1.141 14 38
1 33 VAL QG 155 yes 100.0 100.0 0.168 0.168 0.000 1 0 no 0.000 0 0
1 34 PHE QB 87 no 70.0 30.7 0.513 1.672 1.159 7 2 yes 1.165 1 20
1 36 ASP QB 37 yes 90.0 37.4 1.281 3.427 2.146 11 0 yes 1.858 5 22
1 37 ARG QB 159 no 100.0 100.0 0.003 0.003 0.000 1 1 no 0.503 0 1
1 37 ARG QD 81 yes 100.0 91.1 3.380 3.711 0.331 8 4 yes 0.901 0 5
1 37 ARG QG 86 yes 100.0 88.0 2.916 3.315 0.398 7 2 yes 0.679 0 6
1 38 GLU QB 73 yes 100.0 64.1 2.363 3.684 1.321 8 1 yes 0.985 0 7
1 38 GLU QG 142 no 60.0 68.3 0.076 0.111 0.035 3 0 no 0.532 0 2
1 40 ASP QB 47 no 50.0 27.2 0.277 1.020 0.742 10 0 yes 1.047 1 13
1 41 GLY QA 116 no 50.0 28.2 0.010 0.036 0.026 5 0 no 0.243 0 0
1 43 SER QB 30 no 40.0 1.3 0.021 1.672 1.650 12 1 yes 1.218 4 29
1 44 ILE QG 14 no 100.0 7.8 0.200 2.553 2.353 15 0 yes 1.051 5 25
1 45 VAL QG 2 no 100.0 83.1 15.666 18.841 3.175 40 10 yes 1.189 11 38
1 46 TYR QB 10 no 100.0 23.3 1.282 5.512 4.230 23 2 yes 1.375 10 60
1 47 ARG QB 98 no 80.0 66.8 2.261 3.384 1.124 6 3 yes 1.379 8 19
1 47 ARG QD 65 yes 90.0 68.0 1.720 2.531 0.811 9 5 yes 1.253 2 10
1 47 ARG QG 80 no 100.0 44.3 5.349 12.076 6.727 8 4 yes 4.850 6 11
1 48 ARG QB 141 no 50.0 65.0 0.366 0.563 0.197 3 0 no 0.728 0 3
1 49 LYS QB 105 no 80.0 25.7 3.233 12.584 9.351 6 4 yes 4.062 16 19
1 49 LYS QD 104 no 60.0 19.5 0.194 0.995 0.802 6 4 yes 1.074 4 11
1 49 LYS QE 108 no 70.0 19.7 0.058 0.295 0.237 6 5 no 0.971 0 4
1 49 LYS QG 44 no 60.0 12.9 0.069 0.534 0.466 11 7 no 0.876 0 8
1 50 ASP QB 69 no 80.0 42.4 0.161 0.380 0.219 8 0 no 0.546 0 2
1 51 GLY QA 93 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 52 LYS QB 125 yes 90.0 33.0 0.216 0.655 0.439 5 2 yes 0.769 0 19
1 52 LYS QD 90 yes 80.0 2.7 0.215 7.920 7.706 7 3 yes 2.762 23 28
1 52 LYS QG 56 no 90.0 26.1 0.294 1.127 0.832 10 5 yes 1.085 1 17
1 53 TYR QB 59 yes 100.0 44.5 0.482 1.083 0.601 9 1 yes 0.598 0 6
1 54 GLY QA 115 no 100.0 17.0 0.134 0.790 0.656 5 0 yes 1.079 2 8
1 55 LEU QB 43 yes 100.0 45.0 0.717 1.595 0.878 11 7 yes 0.990 0 39
1 55 LEU QD 8 yes 90.0 38.3 1.928 5.032 3.103 24 12 yes 1.178 3 53
1 56 ILE QG 28 yes 100.0 61.6 0.600 0.974 0.374 12 0 no 0.511 0 4
1 57 GLN QG 64 no 90.0 43.9 1.170 2.663 1.493 9 5 yes 0.873 0 32
1 59 SER QB 140 no 90.0 57.9 0.077 0.133 0.056 3 0 no 0.316 0 0
1 60 GLU QB 154 no 50.0 29.9 0.040 0.135 0.094 1 0 no 0.486 0 0
1 61 GLN QG 145 no 50.0 97.8 0.186 0.190 0.004 2 0 no 0.124 0 0
2 2 ILE QG 36 no 70.0 4.3 0.008 0.185 0.177 11 0 no 0.354 0 0
2 3 GLU QB 92 no 80.0 41.1 0.696 1.693 0.996 6 0 yes 1.250 1 10
2 4 ILE QG 144 no 100.0 95.2 0.384 0.403 0.019 2 0 no 0.236 0 0
2 5 ILE QG 68 no 90.0 34.3 0.141 0.412 0.270 8 0 no 0.523 0 3
2 6 ARG QB 147 no 100.0 100.0 0.092 0.092 0.000 2 1 no 0.362 0 0
2 6 ARG QD 79 yes 100.0 70.2 0.916 1.305 0.389 8 4 yes 0.770 0 6
2 6 ARG QG 127 no 100.0 99.3 0.823 0.829 0.005 5 3 no 0.208 0 0
2 7 SER QB 114 no 50.0 13.3 0.310 2.335 2.025 5 0 yes 1.869 5 17
2 8 LYS QB 134 yes 100.0 32.7 1.409 4.311 2.902 4 2 yes 3.210 3 4
2 8 LYS QD 158 no 100.0 100.0 0.012 0.012 0.000 1 1 no 0.000 0 0
2 8 LYS QG 97 no 100.0 23.7 0.031 0.129 0.099 6 3 no 0.584 0 1
2 9 GLU QB 129 no 40.0 23.9 0.004 0.015 0.012 4 0 no 0.293 0 0
2 9 GLU QG 153 no 80.0 95.6 0.001 0.001 0.000 1 0 no 0.077 0 0
2 10 PHE QB 50 no 90.0 2.4 0.257 10.888 10.631 10 2 yes 4.527 7 11
2 12 LEU QB 72 no 70.0 11.5 3.307 28.675 25.368 8 1 yes 6.771 22 41
2 12 LEU QD 60 no 70.0 11.7 3.914 33.388 29.473 9 3 yes 7.542 18 24
2 14 PRO QB 21 no 100.0 35.1 3.680 10.482 6.802 14 4 yes 2.492 11 41
2 14 PRO QD 103 no 60.0 32.8 0.098 0.297 0.200 6 4 no 0.804 0 2
2 15 MET QB 96 no 100.0 81.5 4.951 6.073 1.122 6 3 yes 0.765 0 15
2 15 MET QG 55 yes 90.0 90.3 0.407 0.450 0.044 10 5 no 0.344 0 0
2 16 ASP QB 17 no 70.0 31.7 0.684 2.155 1.471 15 3 no 0.941 0 5
2 17 SER QB 46 no 100.0 99.1 0.831 0.838 0.007 10 0 no 0.208 0 0
2 18 GLU QB 113 no 100.0 96.6 1.443 1.494 0.051 5 0 no 0.246 0 0
2 18 GLU QG 121 no 100.0 100.0 0.523 0.523 0.000 5 1 no 0.000 0 0
2 19 GLU QB 15 no 100.0 66.5 1.213 1.824 0.611 15 2 yes 1.102 2 7
2 19 GLU QG 25 yes 100.0 69.8 1.389 1.990 0.600 13 4 yes 0.967 0 12
2 21 VAL QG 3 yes 100.0 56.2 6.497 11.562 5.066 39 8 yes 1.220 21 65
2 22 LEU QB 19 yes 90.0 45.5 1.961 4.313 2.352 15 4 yes 2.101 5 15
2 22 LEU QD 85 no 100.0 89.0 8.148 9.159 1.011 7 2 yes 1.114 4 10
2 23 GLN QE 133 no 100.0 94.4 0.373 0.396 0.022 4 2 no 0.344 0 0
2 23 GLN QG 75 no 40.0 26.9 0.487 1.813 1.325 8 2 no 0.882 0 8
2 24 MET QB 149 yes 80.0 12.3 0.105 0.853 0.748 2 2 yes 0.903 0 10
2 24 MET QG 112 yes 100.0 67.3 0.217 0.323 0.106 5 0 no 0.434 0 0
2 25 ASN QB 49 no 50.0 0.4 0.004 1.143 1.138 10 2 yes 1.228 1 17
2 25 ASN QD 124 no 50.0 27.6 0.117 0.426 0.309 5 2 yes 0.818 0 9
2 26 LEU QB 33 no 90.0 42.8 2.376 5.551 3.175 12 4 yes 2.414 1 11
2 26 LEU QD 54 no 90.0 6.8 0.524 7.662 7.138 10 5 yes 2.819 9 10
2 27 LEU QB 31 no 100.0 82.1 3.952 4.815 0.863 12 3 yes 0.878 0 20
2 27 LEU QD 12 no 100.0 69.9 8.950 12.807 3.857 16 5 yes 3.017 10 19
2 28 GLY QA 111 no 100.0 100.0 0.081 0.081 0.000 5 0 no 0.006 0 0
2 29 HIS QB 23 no 100.0 49.1 1.631 3.324 1.693 13 1 yes 1.243 8 10
2 30 ASP QB 131 no 90.0 80.5 4.064 5.048 0.984 4 1 yes 1.480 2 2
2 31 PHE QB 5 no 70.0 6.1 0.205 3.364 3.160 30 5 yes 0.923 0 50
2 32 PHE QB 39 yes 100.0 41.5 1.522 3.665 2.143 11 5 yes 1.141 14 40
2 33 VAL QG 152 yes 100.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
2 34 PHE QB 84 no 70.0 29.6 0.495 1.675 1.180 7 2 yes 1.213 2 20
2 36 ASP QB 35 no 90.0 39.3 1.360 3.461 2.101 11 0 yes 1.774 5 22
2 37 ARG QB 157 no 10.0 100.0 0.003 0.003 0.000 1 1 no 0.000 0 0
2 37 ARG QD 78 no 100.0 91.1 3.353 3.680 0.327 8 4 yes 0.899 0 5
2 37 ARG QG 83 yes 100.0 88.0 2.918 3.317 0.399 7 2 yes 0.680 0 6
2 38 GLU QB 71 yes 100.0 87.4 3.170 3.626 0.456 8 1 yes 0.986 0 7
2 38 GLU QG 139 no 60.0 68.6 0.076 0.111 0.035 3 0 no 0.390 0 0
2 40 ASP QB 45 no 50.0 27.7 0.266 0.960 0.694 10 0 yes 1.054 2 7
2 41 GLY QA 110 no 50.0 28.2 0.010 0.035 0.025 5 0 no 0.242 0 0
2 43 SER QB 29 no 50.0 1.5 0.026 1.674 1.648 12 1 yes 1.226 4 29
2 44 ILE QG 13 no 100.0 7.8 0.194 2.499 2.305 15 0 yes 1.038 5 26
2 45 VAL QG 1 no 100.0 63.0 8.647 13.722 5.075 40 10 yes 1.192 11 38
2 46 TYR QB 9 yes 100.0 23.3 1.284 5.521 4.237 23 2 yes 1.218 6 59
2 47 ARG QB 95 no 70.0 62.7 1.195 1.906 0.710 6 3 yes 1.295 10 30
2 47 ARG QD 63 no 70.0 38.7 0.712 1.840 1.128 9 5 yes 1.207 4 12
2 47 ARG QG 77 yes 100.0 44.1 5.317 12.048 6.731 8 4 yes 4.848 6 11
2 48 ARG QB 138 no 50.0 65.2 0.368 0.564 0.196 3 0 yes 1.294 4 4
2 49 LYS QB 102 no 80.0 25.8 3.254 12.608 9.355 6 4 yes 4.060 16 19
2 49 LYS QD 101 no 60.0 19.3 0.192 0.991 0.799 6 4 yes 1.172 4 13
2 49 LYS QE 107 no 70.0 30.4 0.102 0.334 0.232 6 5 no 0.970 0 5
2 49 LYS QG 42 no 60.0 13.1 0.071 0.541 0.470 11 7 no 0.694 0 8
2 50 ASP QB 67 no 80.0 43.7 0.166 0.379 0.214 8 0 no 0.538 0 2
2 51 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 52 LYS QB 123 yes 90.0 32.9 0.215 0.655 0.439 5 2 yes 0.769 0 19
2 52 LYS QD 89 no 80.0 2.4 0.193 7.881 7.688 7 3 yes 2.759 22 28
2 52 LYS QG 53 no 90.0 26.9 0.295 1.096 0.801 10 5 yes 1.083 1 17
2 53 TYR QB 58 yes 100.0 44.6 0.483 1.082 0.600 9 1 yes 0.593 0 6
2 54 GLY QA 109 yes 100.0 17.1 0.135 0.787 0.652 5 0 yes 1.086 2 8
2 55 LEU QB 41 yes 80.0 11.0 0.144 1.308 1.164 11 7 yes 0.992 0 48
2 55 LEU QD 7 no 100.0 38.3 1.931 5.039 3.109 24 12 yes 1.188 3 54
2 56 ILE QG 27 no 100.0 61.7 0.599 0.971 0.372 12 0 no 0.511 0 4
2 57 GLN QG 62 no 90.0 44.0 1.171 2.659 1.488 9 5 yes 0.873 0 31
2 59 SER QB 137 no 90.0 57.2 0.076 0.132 0.057 3 0 no 0.233 0 0
2 60 GLU QB 151 no 50.0 29.4 0.040 0.135 0.095 1 0 no 0.488 0 0
2 61 GLN QG 143 yes 80.0 97.8 0.187 0.191 0.004 2 0 no 0.124 0 0
stop_
save_
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