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 |
|
|
467089 |
2ku6   |
16723 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ku6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 25.9
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 25.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 98.127
_Stereo_assign_list.Total_e_high_states 455.122
_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 VAL QG 132 no 100.0 99.2 1.830 1.846 0.015 6 0 no 0.125 0 0
1 3 VAL QG 15 no 55.0 21.3 1.797 8.441 6.645 23 7 yes 2.440 54 97
1 6 LEU QB 26 yes 90.0 28.1 0.649 2.309 1.661 20 10 no 0.399 0 0
1 6 LEU QD 11 no 75.0 57.6 2.096 3.638 1.542 28 16 yes 2.024 8 24
1 7 GLY QA 100 no 65.0 18.7 0.290 1.550 1.261 10 3 no 0.077 0 0
1 8 GLY QA 120 no 100.0 84.1 4.023 4.785 0.762 8 2 no 0.083 0 0
1 9 TYR QB 30 no 100.0 98.5 1.119 1.136 0.017 19 10 no 0.090 0 0
1 10 MET QB 92 no 35.0 69.3 0.364 0.525 0.161 11 0 yes 1.166 1 14
1 10 MET QG 126 yes 100.0 97.3 0.220 0.226 0.006 7 0 no 0.086 0 0
1 11 LEU QB 78 yes 95.0 83.0 0.260 0.313 0.053 13 3 no 0.909 0 1
1 11 LEU QD 9 no 100.0 99.7 4.939 4.955 0.015 31 11 no 0.119 0 0
1 12 GLY QA 71 yes 100.0 90.6 1.118 1.234 0.116 14 5 no 0.064 0 0
1 13 SER QB 134 no 70.0 46.0 0.543 1.180 0.637 6 1 yes 1.034 12 29
1 15 MET QB 129 yes 75.0 97.5 0.214 0.220 0.005 7 1 no 0.145 0 0
1 15 MET QG 28 no 100.0 98.1 3.824 3.898 0.074 19 2 no 0.102 0 0
1 16 SER QB 128 no 55.0 57.9 1.429 2.471 1.041 7 1 yes 1.699 6 13
1 17 ARG QB 123 yes 100.0 96.3 3.307 3.434 0.127 8 4 no 0.392 0 0
1 17 ARG QD 130 no 50.0 27.0 0.207 0.768 0.561 7 4 no 0.922 0 9
1 18 PRO QB 50 no 100.0 99.4 3.456 3.476 0.020 16 9 no 0.272 0 0
1 18 PRO QD 89 no 90.0 97.6 0.555 0.568 0.013 12 8 no 0.035 0 0
1 19 MET QG 103 no 70.0 82.4 1.508 1.830 0.323 9 1 yes 1.196 3 39
1 20 ILE QG 10 yes 95.0 77.9 4.791 6.152 1.361 29 11 yes 1.583 14 14
1 21 HIS QB 97 no 100.0 99.3 1.556 1.567 0.011 10 0 no 0.110 0 0
1 22 PHE QB 82 no 100.0 99.0 0.315 0.318 0.003 13 6 no 0.080 0 0
1 23 GLY QA 141 no 10.0 97.9 0.046 0.047 0.001 2 0 no 0.069 0 0
1 24 ASN QD 20 no 100.0 84.2 1.459 1.733 0.274 21 10 no 0.092 0 0
1 27 GLU QB 17 no 100.0 99.6 2.622 2.632 0.010 22 8 no 0.092 0 0
1 27 GLU QG 22 yes 100.0 99.9 1.299 1.301 0.002 20 4 no 0.070 0 0
1 28 ASP QB 102 yes 100.0 99.9 1.610 1.613 0.002 9 1 no 0.090 0 0
1 29 ARG QD 98 no 95.0 98.4 1.886 1.917 0.031 10 1 no 0.683 0 1
1 29 ARG QG 70 no 100.0 88.6 4.692 5.298 0.606 14 5 no 0.094 0 0
1 30 TYR QB 77 no 100.0 99.2 1.580 1.594 0.013 13 2 no 0.127 0 0
1 31 TYR QB 45 yes 100.0 99.3 0.417 0.419 0.003 16 0 no 0.088 0 0
1 32 ARG QB 133 no 90.0 92.1 0.143 0.155 0.012 6 1 no 0.334 0 0
1 32 ARG QD 125 no 65.0 43.9 0.217 0.494 0.277 7 0 yes 1.136 5 11
1 32 ARG QG 131 no 60.0 50.7 0.026 0.052 0.026 6 0 no 0.686 0 2
1 33 GLU QG 57 yes 100.0 99.4 1.333 1.341 0.008 15 5 no 0.094 0 0
1 34 ASN QB 66 yes 85.0 56.1 0.418 0.745 0.327 14 3 yes 1.138 3 7
1 34 ASN QD 51 no 90.0 89.0 2.327 2.614 0.287 15 1 no 0.090 0 0
1 35 MET QB 91 no 100.0 99.7 0.856 0.859 0.003 11 0 no 0.114 0 0
1 35 MET QG 64 no 80.0 84.2 3.715 4.411 0.696 14 2 yes 1.641 4 18
1 36 TYR QB 142 no 10.0 22.9 0.000 0.001 0.001 2 1 no 0.000 0 0
1 37 ARG QB 101 no 90.0 99.6 0.171 0.172 0.001 9 0 no 0.065 0 0
1 37 ARG QD 88 no 70.0 40.3 0.201 0.500 0.299 12 3 yes 1.046 1 5
1 37 ARG QG 90 no 90.0 98.9 0.611 0.618 0.007 11 0 no 0.107 0 0
1 37 ARG QH2 143 yes 100.0 40.2 4.026 10.026 6.000 1 0 yes 3.412 18 19
1 39 PRO QB 119 no 100.0 99.3 0.751 0.756 0.005 8 2 no 0.101 0 0
1 39 PRO QD 55 no 100.0 91.2 3.799 4.166 0.367 15 4 no 0.111 0 0
1 39 PRO QG 81 no 100.0 76.5 4.663 6.093 1.430 13 6 no 0.093 0 0
1 40 ASN QB 118 no 25.0 20.8 0.600 2.882 2.282 8 2 yes 1.783 8 13
1 40 ASN QD 99 no 80.0 67.5 3.261 4.828 1.568 10 3 no 0.787 0 3
1 41 GLN QB 108 yes 90.0 93.2 0.162 0.173 0.012 9 4 no 0.384 0 0
1 41 GLN QE 25 no 60.0 25.0 0.954 3.818 2.864 20 8 no 0.944 0 6
1 41 GLN QG 113 no 75.0 99.1 0.399 0.403 0.004 8 1 no 0.097 0 0
1 42 VAL QG 3 no 95.0 93.5 27.295 29.179 1.885 44 15 yes 2.261 11 17
1 43 TYR QB 42 yes 100.0 99.3 1.870 1.883 0.013 17 5 no 0.089 0 0
1 44 TYR QB 117 no 100.0 99.8 0.372 0.373 0.001 8 2 no 0.073 0 0
1 45 ARG QB 80 no 80.0 12.1 0.027 0.221 0.194 13 6 no 0.107 0 0
1 45 ARG QD 73 no 65.0 57.9 3.110 5.372 2.263 14 8 yes 1.767 45 65
1 45 ARG QG 65 yes 100.0 99.0 0.511 0.516 0.005 14 3 no 0.111 0 0
1 46 PRO QB 139 yes 100.0 83.9 0.450 0.536 0.086 5 2 no 0.000 0 0
1 46 PRO QD 21 no 65.0 91.4 0.378 0.413 0.035 21 14 yes 1.145 1 12
1 46 PRO QG 140 no 100.0 92.1 0.021 0.023 0.002 4 3 no 0.641 0 1
1 47 VAL QG 4 no 80.0 72.5 13.449 18.546 5.098 43 17 yes 2.962 28 52
1 48 SER QB 138 no 25.0 41.2 0.048 0.117 0.069 5 1 no 0.574 0 3
1 49 GLN QB 105 no 95.0 99.9 0.577 0.578 0.001 9 2 no 0.094 0 0
1 49 GLN QE 60 yes 100.0 97.6 2.561 2.623 0.062 15 11 no 0.641 0 1
1 49 GLN QG 48 yes 95.0 82.1 4.665 5.682 1.017 16 5 yes 1.805 6 10
1 50 TYR QB 136 yes 80.0 43.0 0.537 1.249 0.711 6 3 no 0.000 0 0
1 51 SER QB 135 yes 80.0 30.7 1.323 4.308 2.984 6 3 no 0.882 0 1
1 52 ASN QB 127 no 75.0 98.1 2.118 2.159 0.040 7 1 no 0.474 0 0
1 52 ASN QD 72 no 60.0 79.8 0.239 0.299 0.060 14 8 no 0.691 0 1
1 53 GLN QE 74 no 90.0 96.5 0.710 0.736 0.025 14 10 no 0.083 0 0
1 53 GLN QG 24 yes 90.0 66.0 1.282 1.943 0.661 20 6 no 0.542 0 1
1 54 LYS QB 107 no 30.0 96.5 0.263 0.273 0.010 9 3 no 0.410 0 0
1 54 LYS QG 111 no 95.0 94.4 0.610 0.646 0.036 8 0 no 0.841 0 1
1 55 ASN QB 112 no 95.0 95.5 0.400 0.419 0.019 8 1 no 0.411 0 0
1 55 ASN QD 83 no 65.0 45.5 2.917 6.415 3.498 13 7 yes 1.697 12 15
1 56 PHE QB 87 no 100.0 99.0 2.069 2.090 0.021 12 3 no 0.071 0 0
1 57 VAL QG 6 no 95.0 94.8 22.897 24.161 1.264 38 14 yes 2.000 9 14
1 59 ASP QB 110 no 60.0 45.7 0.121 0.265 0.144 8 0 yes 1.036 1 8
1 60 CYS QB 96 yes 75.0 72.1 0.379 0.526 0.147 11 3 no 0.756 0 5
1 61 VAL QG 8 no 100.0 100.0 19.852 19.862 0.010 33 8 no 0.128 0 0
1 62 ASN QB 31 no 100.0 98.9 2.068 2.090 0.022 18 1 no 0.123 0 0
1 62 ASN QD 85 no 100.0 99.7 1.334 1.338 0.004 12 1 no 0.102 0 0
1 65 ILE QG 54 yes 100.0 99.9 2.424 2.427 0.003 15 3 no 0.076 0 0
1 66 LYS QG 63 no 100.0 99.6 1.359 1.364 0.005 14 2 no 0.078 0 0
1 67 GLN QB 32 yes 100.0 99.5 1.367 1.374 0.006 18 2 no 0.115 0 0
1 67 GLN QE 34 no 70.0 21.9 0.242 1.102 0.860 18 9 yes 1.155 2 8
1 67 GLN QG 23 no 100.0 93.6 0.931 0.996 0.064 20 6 no 0.098 0 0
1 68 HIS QB 53 no 100.0 99.0 2.196 2.218 0.022 15 3 no 0.136 0 0
1 70 VAL QG 12 no 95.0 94.4 14.221 15.064 0.844 27 3 yes 2.276 7 13
1 75 LYS QB 61 no 100.0 99.5 2.654 2.667 0.013 14 0 no 0.134 0 0
1 75 LYS QG 46 no 100.0 99.8 0.734 0.736 0.001 16 1 no 0.093 0 0
1 76 GLY QA 94 no 100.0 98.4 0.792 0.805 0.013 11 2 no 0.124 0 0
1 78 ASN QB 116 yes 75.0 71.5 0.112 0.157 0.045 8 2 no 0.388 0 0
1 78 ASN QD 106 no 85.0 99.9 2.603 2.607 0.004 9 3 no 0.093 0 0
1 79 PHE QB 43 no 100.0 68.6 1.922 2.802 0.880 17 6 no 0.108 0 0
1 81 GLU QB 69 no 100.0 99.6 4.184 4.201 0.017 14 5 no 0.105 0 0
1 81 GLU QG 36 no 100.0 99.7 3.396 3.406 0.010 17 2 no 0.099 0 0
1 83 ASP QB 18 no 100.0 98.2 3.140 3.199 0.059 21 5 no 0.215 0 0
1 84 VAL QG 5 no 70.0 48.5 8.283 17.094 8.811 40 17 yes 2.248 61 83
1 85 LYS QG 58 no 90.0 40.2 1.133 2.818 1.684 15 7 no 0.164 0 0
1 86 MET QB 62 no 100.0 98.0 3.248 3.316 0.067 14 1 no 0.106 0 0
1 86 MET QG 13 yes 100.0 92.4 2.151 2.328 0.177 26 1 yes 1.031 1 5
1 87 MET QB 39 yes 100.0 99.6 4.273 4.292 0.019 17 4 no 0.129 0 0
1 87 MET QG 27 no 75.0 44.1 1.961 4.448 2.487 20 11 yes 1.911 12 22
1 88 GLU QB 95 no 100.0 90.1 1.965 2.180 0.215 11 3 no 0.074 0 0
1 88 GLU QG 38 no 70.0 29.0 0.586 2.021 1.435 17 4 no 0.653 0 11
1 89 ARG QB 75 yes 95.0 94.7 1.141 1.204 0.064 13 0 no 0.717 0 2
1 89 ARG QD 76 no 100.0 99.7 2.894 2.902 0.008 13 1 no 0.095 0 0
1 89 ARG QG 84 no 50.0 92.6 0.522 0.564 0.042 12 0 no 0.413 0 0
1 90 VAL QG 1 yes 75.0 63.3 13.309 21.022 7.713 47 16 yes 2.470 48 73
1 91 VAL QG 2 no 100.0 97.8 31.836 32.553 0.718 46 14 no 0.568 0 1
1 92 GLU QB 115 no 100.0 100.0 0.029 0.029 0.000 8 2 no 0.449 0 0
1 92 GLU QG 68 no 65.0 43.2 0.435 1.006 0.571 14 5 yes 1.350 1 4
1 93 GLN QB 79 yes 100.0 99.3 0.952 0.959 0.007 13 5 no 0.082 0 0
1 93 GLN QE 49 no 95.0 87.4 3.715 4.253 0.537 16 7 no 0.157 0 0
1 93 GLN QG 19 no 65.0 44.8 0.012 0.027 0.015 21 10 no 0.272 0 0
1 94 MET QB 33 yes 100.0 98.8 5.135 5.195 0.060 18 5 no 0.285 0 0
1 94 MET QG 14 yes 95.0 78.6 3.805 4.842 1.037 25 13 yes 1.128 1 1
1 95 CYS QB 44 no 85.0 71.2 1.252 1.759 0.507 17 8 no 0.949 0 3
1 96 VAL QG 7 no 55.0 7.7 0.568 7.353 6.785 35 17 yes 1.684 50 107
1 98 GLN QB 37 no 100.0 90.8 2.853 3.144 0.290 17 4 no 0.090 0 0
1 98 GLN QE 29 no 75.0 75.3 1.246 1.655 0.409 19 8 yes 1.167 2 9
1 98 GLN QG 122 no 100.0 73.3 0.936 1.277 0.341 8 3 no 0.085 0 0
1 99 TYR QB 56 no 95.0 34.4 0.002 0.005 0.003 15 5 no 0.123 0 0
1 100 GLN QB 67 no 100.0 98.5 0.690 0.701 0.010 14 5 no 0.096 0 0
1 100 GLN QE 59 no 100.0 62.5 1.829 2.926 1.096 15 10 no 0.106 0 0
1 100 GLN QG 41 no 85.0 66.6 1.820 2.731 0.911 17 5 no 0.890 0 6
1 101 LYS QG 40 yes 75.0 70.6 0.457 0.647 0.190 17 5 no 0.898 0 6
1 102 GLU QB 93 no 100.0 79.7 0.952 1.195 0.243 11 2 no 0.086 0 0
1 102 GLU QG 16 yes 100.0 83.3 5.639 6.772 1.133 23 8 no 0.111 0 0
1 103 SER QB 47 no 60.0 76.5 0.950 1.241 0.291 16 3 yes 1.272 9 24
1 104 GLN QE 124 no 45.0 42.2 0.628 1.489 0.861 7 0 yes 1.559 7 13
1 104 GLN QG 109 yes 100.0 98.5 1.421 1.442 0.021 8 0 no 0.118 0 0
1 106 TYR QB 86 no 100.0 89.3 1.842 2.062 0.220 12 3 no 0.097 0 0
1 107 TYR QB 35 no 90.0 82.9 0.087 0.105 0.018 17 0 no 0.489 0 0
1 110 ARG QB 114 no 60.0 3.0 0.009 0.299 0.290 8 2 yes 1.271 2 7
1 111 ARG QB 121 no 90.0 81.1 2.881 3.550 0.669 8 3 yes 1.652 6 10
1 111 ARG QD 52 yes 75.0 86.8 1.520 1.750 0.230 15 2 no 0.886 0 8
1 111 ARG QG 104 no 50.0 52.2 0.235 0.451 0.216 9 2 no 0.776 0 4
1 112 SER QB 137 no 65.0 38.8 0.406 1.048 0.642 5 1 yes 1.399 5 12
stop_
save_
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