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 |
|
|
650117 |
6o6w   |
30584 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6o6w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 24.6
_Stereo_assign_list.Deassign_count 148
_Stereo_assign_list.Deassign_percentage 86.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 891.649
_Stereo_assign_list.Total_e_high_states 1329.081
_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 LYS QB 136 yes 80.0 30.5 0.661 2.168 1.507 13 6 yes 1.242 12 40
1 3 LYS QG 161 no 70.0 37.4 0.437 1.169 0.731 9 6 yes 0.792 0 16
1 6 VAL QG 165 no 45.0 100.0 0.104 0.104 0.000 7 0 no 0.000 0 0
1 8 GLU QB 153 yes 90.0 52.5 0.635 1.209 0.575 10 0 yes 1.230 2 20
1 9 PRO QB 159 yes 100.0 69.0 0.731 1.059 0.328 9 0 yes 0.538 0 19
1 12 VAL QG 35 no 85.0 99.9 1.221 1.222 0.001 21 4 no 0.080 0 0
1 14 PHE QB 139 no 100.0 25.1 0.145 0.578 0.433 12 0 yes 0.676 0 20
1 15 ASP QB 71 no 85.0 18.7 1.900 10.139 8.239 18 8 yes 1.852 39 40
1 16 VAL QG 67 no 100.0 100.0 1.772 1.772 0.000 18 3 no 0.000 0 0
1 17 ARG QB 43 yes 85.0 38.2 2.111 5.523 3.413 21 13 yes 2.434 9 56
1 17 ARG QD 44 no 60.0 3.7 0.596 16.064 15.468 21 14 yes 3.337 48 60
1 17 ARG QG 42 no 85.0 66.0 7.534 11.422 3.888 21 12 yes 1.723 6 49
1 18 PRO QB 32 yes 95.0 3.9 0.241 6.107 5.867 22 12 yes 1.236 40 59
1 18 PRO QD 92 yes 100.0 55.1 2.417 4.387 1.970 16 7 yes 1.146 20 40
1 18 PRO QG 59 no 100.0 5.4 0.715 13.176 12.462 19 7 yes 2.712 40 40
1 19 GLY QA 127 no 100.0 3.7 0.589 16.089 15.500 13 3 yes 2.920 40 40
1 20 GLY QA 49 yes 100.0 37.0 8.542 23.100 14.558 20 11 yes 2.685 44 46
1 21 VAL QG 120 no 100.0 100.0 0.861 0.861 0.000 13 0 no 0.000 0 0
1 22 VAL QG 27 no 100.0 100.0 1.770 1.770 0.000 22 4 no 0.071 0 0
1 23 HIS QB 86 no 100.0 49.3 2.370 4.811 2.440 16 0 yes 1.232 20 40
1 24 SER QB 152 no 30.0 11.7 0.086 0.737 0.651 10 0 yes 1.227 6 20
1 25 PHE QB 85 no 100.0 31.8 3.586 11.268 7.683 16 0 yes 2.733 24 40
1 26 SER QB 78 no 75.0 68.7 1.778 2.588 0.810 17 3 yes 1.296 1 20
1 27 HIS QB 55 no 60.0 38.8 1.765 4.544 2.779 19 5 yes 2.081 13 40
1 28 ASN QB 105 yes 100.0 77.9 3.698 4.749 1.051 15 5 yes 0.871 0 39
1 28 ASN QD 5 no 100.0 13.6 5.906 43.374 37.468 29 12 yes 3.572 108 137
1 29 VAL QG 101 no 55.0 77.2 0.125 0.162 0.037 15 2 no 0.329 0 0
1 30 GLY QA 143 no 60.0 21.0 0.250 1.193 0.943 12 6 yes 0.575 0 12
1 31 PRO QB 96 no 30.0 8.3 0.476 5.729 5.253 16 11 yes 1.761 26 60
1 31 PRO QD 72 no 70.0 18.0 1.816 10.079 8.263 18 12 yes 2.328 47 60
1 31 PRO QG 169 no 100.0 71.1 0.669 0.941 0.272 6 5 no 0.447 0 0
1 32 GLY QA 158 no 100.0 2.0 0.146 7.319 7.174 9 0 yes 2.706 20 20
1 33 ASP QB 91 yes 100.0 74.6 14.343 19.224 4.881 16 7 yes 1.224 24 77
1 34 LYS QB 24 yes 80.0 21.4 0.909 4.247 3.338 23 12 yes 1.873 17 60
1 34 LYS QD 166 yes 75.0 21.9 0.466 2.128 1.662 7 6 yes 1.518 5 17
1 34 LYS QG 135 no 80.0 45.5 1.272 2.794 1.522 13 6 yes 1.973 5 38
1 35 TYR QB 109 yes 80.0 30.1 0.454 1.510 1.055 14 0 yes 1.297 4 34
1 37 CYS QB 26 no 100.0 63.0 6.107 9.688 3.581 22 4 yes 3.205 13 29
1 38 MET QB 45 yes 95.0 28.0 3.134 11.204 8.069 20 6 yes 2.966 20 59
1 38 MET QG 29 no 90.0 43.3 1.996 4.608 2.612 22 9 yes 2.347 4 42
1 41 TYR QB 64 no 100.0 59.6 10.924 18.337 7.413 18 0 yes 2.781 20 40
1 43 SER QB 34 yes 100.0 23.8 2.500 10.520 8.021 21 4 yes 2.819 20 44
1 44 GLN QB 10 no 100.0 42.6 8.223 19.308 11.085 27 13 yes 2.159 30 72
1 44 GLN QE 3 no 100.0 4.7 1.530 32.630 31.100 30 23 yes 3.064 119 131
1 44 GLN QG 13 no 70.0 26.0 2.680 10.310 7.630 26 15 yes 1.907 48 60
1 45 GLY QA 155 no 85.0 99.9 0.244 0.244 0.000 10 1 no 0.037 0 0
1 46 GLY QA 168 no 80.0 98.3 0.015 0.015 0.000 6 0 no 0.065 0 0
1 48 ASN QB 70 yes 85.0 40.2 3.256 8.097 4.841 18 8 yes 1.593 6 54
1 48 ASN QD 6 no 85.0 1.7 0.278 16.146 15.868 28 19 yes 3.451 60 98
1 49 GLU QB 9 no 80.0 29.4 4.877 16.597 11.720 27 9 yes 3.014 57 80
1 49 GLU QG 47 no 70.0 2.4 0.308 13.089 12.782 20 7 yes 3.430 37 45
1 50 GLN QE 94 no 100.0 34.9 7.075 20.245 13.170 16 8 yes 3.325 40 46
1 50 GLN QG 28 no 60.0 22.8 1.776 7.782 6.005 22 8 yes 2.322 48 55
1 51 TRP QB 74 yes 100.0 71.5 5.254 7.345 2.091 17 0 yes 1.503 8 60
1 52 GLN QB 15 yes 100.0 62.2 9.355 15.042 5.687 25 5 yes 2.520 36 74
1 52 GLN QE 7 no 100.0 24.9 11.412 45.838 34.426 27 7 yes 3.334 98 112
1 53 MET QB 69 no 90.0 44.4 1.192 2.685 1.492 18 6 yes 1.218 7 40
1 53 MET QG 116 no 70.0 53.5 1.886 3.526 1.640 14 6 yes 1.924 1 37
1 55 LEU QB 8 yes 80.0 15.7 2.712 17.249 14.537 27 9 yes 3.301 56 80
1 55 LEU QD 4 no 100.0 99.9 3.662 3.664 0.002 29 11 no 0.092 0 0
1 56 GLY QA 77 no 100.0 21.8 4.058 18.618 14.560 17 3 yes 2.689 40 40
1 58 SER QB 112 no 100.0 85.4 2.217 2.596 0.379 14 2 yes 0.621 0 20
1 59 GLU QG 108 yes 75.0 37.0 4.738 12.822 8.084 14 0 yes 3.186 43 48
1 60 ASP QB 126 yes 90.0 28.5 2.076 7.279 5.203 13 3 yes 3.461 17 39
1 61 HIS QB 62 no 100.0 34.7 7.598 21.915 14.317 19 8 yes 2.135 80 80
1 62 GLN QB 61 no 95.0 13.6 0.306 2.253 1.947 19 8 yes 1.233 20 25
1 62 GLN QE 2 no 80.0 22.7 7.056 31.113 24.057 31 21 yes 4.888 123 123
1 62 GLN QG 19 no 80.0 33.6 3.382 10.074 6.692 24 14 yes 1.765 28 50
1 63 HIS QB 54 yes 100.0 68.5 4.252 6.207 1.955 19 2 yes 1.922 20 40
1 64 PHE QB 87 no 100.0 75.2 0.932 1.239 0.308 16 1 yes 0.606 0 20
1 66 CYS QB 25 no 80.0 36.7 5.962 16.234 10.271 22 1 yes 3.547 24 40
1 68 ILE QG 98 no 80.0 2.9 0.078 2.697 2.618 15 0 yes 1.884 20 40
1 69 TRP QB 100 no 100.0 58.5 0.509 0.869 0.361 15 2 yes 0.638 0 20
1 70 ARG QB 131 no 95.0 54.2 7.479 13.795 6.316 13 4 yes 3.129 28 56
1 70 ARG QD 81 no 95.0 29.5 3.800 12.891 9.092 17 6 yes 3.715 39 58
1 70 ARG QG 130 no 60.0 33.1 0.835 2.523 1.688 13 4 yes 2.040 17 25
1 71 PRO QB 50 no 100.0 59.8 10.717 17.933 7.217 20 14 yes 2.379 45 52
1 71 PRO QD 41 no 70.0 3.1 0.315 10.083 9.768 21 10 yes 2.309 60 60
1 71 PRO QG 11 no 100.0 44.0 18.114 41.214 23.100 27 18 yes 3.319 76 116
1 72 GLN QB 31 no 90.0 10.1 0.798 7.930 7.132 22 11 yes 2.436 43 59
1 72 GLN QE 14 no 100.0 17.0 5.965 34.988 29.024 26 23 yes 3.201 118 130
1 72 GLN QG 33 no 60.0 14.6 1.268 8.701 7.433 22 14 yes 1.822 44 53
1 73 GLY QA 164 no 100.0 99.8 0.071 0.071 0.000 7 0 no 0.042 0 0
1 74 LYS QB 30 no 100.0 37.2 2.444 6.577 4.133 22 10 yes 2.358 20 58
1 74 LYS QE 144 no 90.0 15.3 2.289 14.958 12.669 12 7 yes 3.313 40 56
1 74 LYS QG 40 yes 90.0 37.7 3.299 8.757 5.458 21 9 yes 2.486 24 68
1 75 SER QB 97 no 40.0 8.3 0.288 3.486 3.198 15 0 yes 2.577 18 37
1 76 TYR QB 148 no 95.0 60.3 0.868 1.438 0.570 11 0 yes 0.913 0 20
1 77 LEU QB 36 no 80.0 11.7 0.298 2.543 2.246 21 5 yes 1.236 24 40
1 77 LEU QD 17 no 95.0 99.8 0.380 0.380 0.001 24 8 no 0.077 0 0
1 78 TYR QB 52 no 100.0 27.7 2.780 10.038 7.258 19 0 yes 2.684 20 40
1 79 PHE QB 147 yes 100.0 65.2 0.973 1.494 0.520 11 0 yes 0.802 0 20
1 81 GLN QB 37 no 100.0 50.9 16.078 31.573 15.495 21 7 yes 2.594 60 80
1 81 GLN QE 1 no 95.0 35.3 27.735 78.567 50.832 35 18 yes 3.269 138 141
1 81 GLN QG 48 yes 100.0 33.8 3.642 10.766 7.124 20 9 yes 1.967 20 30
1 82 PHE QB 154 no 25.0 16.8 0.088 0.526 0.438 10 1 yes 0.678 0 20
1 83 LYS QB 18 yes 75.0 14.5 2.692 18.524 15.832 24 9 yes 3.966 46 73
1 83 LYS QE 160 no 80.0 28.6 5.873 20.552 14.679 9 6 yes 3.421 39 49
1 83 LYS QG 39 no 65.0 21.5 1.320 6.134 4.814 21 9 yes 1.957 38 58
1 85 GLU QB 125 no 80.0 57.1 0.723 1.266 0.543 13 3 yes 1.211 1 20
1 85 GLU QG 141 yes 75.0 32.2 0.613 1.906 1.293 12 3 yes 1.972 5 23
1 86 VAL QG 16 no 100.0 100.0 0.520 0.520 0.000 24 0 no 0.000 0 0
1 87 ARG QB 12 no 75.0 25.2 1.759 6.969 5.210 26 7 yes 2.636 39 48
1 87 ARG QD 133 no 30.0 15.3 1.016 6.633 5.616 13 5 yes 2.748 21 32
1 88 GLY QA 88 yes 100.0 83.6 6.110 7.311 1.201 16 2 yes 1.458 11 20
1 90 GLU QG 146 no 40.0 16.1 0.306 1.902 1.596 11 0 yes 1.957 13 19
1 91 ILE QG 73 yes 85.0 6.7 0.164 2.441 2.277 17 0 yes 2.021 20 40
1 92 GLU QB 129 yes 100.0 69.5 1.043 1.502 0.459 13 4 yes 0.720 0 20
1 92 GLU QG 80 no 100.0 81.4 2.039 2.505 0.466 17 6 yes 0.780 0 20
1 93 TYR QB 75 no 100.0 67.6 1.024 1.515 0.492 17 1 yes 0.741 0 20
1 95 MET QB 58 no 55.0 20.4 0.397 1.946 1.548 19 6 yes 1.222 10 40
1 95 MET QG 115 yes 95.0 43.4 1.546 3.563 2.017 14 6 yes 1.931 9 40
1 97 TYR QB 119 yes 100.0 68.5 1.026 1.498 0.472 13 0 yes 0.715 0 20
1 98 SER QB 163 no 95.0 48.7 0.450 0.923 0.473 7 0 yes 1.226 1 20
1 99 LYS QG 151 no 65.0 35.4 0.618 1.744 1.126 10 0 yes 1.975 14 19
1 102 PHE QB 138 no 85.0 67.8 1.386 2.045 0.659 12 0 yes 1.196 3 20
1 103 GLU QB 68 no 100.0 42.9 7.446 17.356 9.909 18 5 yes 2.913 44 60
1 103 GLU QG 89 no 60.0 25.0 0.748 2.991 2.243 16 5 yes 1.836 15 37
1 104 ARG QB 124 no 60.0 7.0 0.058 0.829 0.771 13 3 yes 1.226 7 20
1 104 ARG QG 123 no 45.0 6.9 0.145 2.092 1.947 13 3 yes 1.952 14 20
1 105 GLU QB 114 yes 85.0 12.0 0.180 1.494 1.314 14 3 yes 1.213 3 40
1 105 GLU QG 113 no 85.0 36.9 0.643 1.740 1.097 14 3 yes 1.796 8 20
1 106 SER QB 145 no 100.0 70.5 0.915 1.298 0.383 11 0 yes 0.628 0 20
1 107 ASP QB 118 no 85.0 28.7 0.198 0.691 0.493 13 0 yes 1.228 1 20
1 108 VAL QG 137 no 100.0 100.0 0.224 0.224 0.000 12 0 no 0.000 0 0
1 109 PRO QB 142 no 90.0 29.6 0.472 1.595 1.123 12 5 yes 1.175 2 20
1 109 PRO QG 104 no 90.0 15.5 2.087 13.478 11.391 15 5 yes 2.884 40 60
1 110 LEU QB 111 no 100.0 34.6 0.796 2.299 1.503 14 1 yes 1.237 20 20
1 110 LEU QD 76 no 95.0 99.9 0.198 0.198 0.000 17 2 no 0.063 0 0
1 111 LYS QB 122 no 80.0 54.8 0.698 1.275 0.576 13 2 yes 1.238 1 20
1 111 LYS QG 53 yes 85.0 45.3 1.026 2.263 1.237 19 2 yes 2.024 4 19
1 113 GLU QB 57 no 65.0 12.9 0.354 2.741 2.386 19 6 yes 1.234 21 40
1 113 GLU QG 90 yes 85.0 27.7 0.707 2.550 1.843 16 6 yes 1.868 8 35
1 114 GLU QB 103 yes 75.0 16.8 0.477 2.839 2.362 15 4 yes 1.503 16 61
1 114 GLU QG 128 no 95.0 76.3 6.929 9.077 2.148 13 4 yes 1.946 17 36
1 115 PHE QB 121 no 100.0 53.5 0.497 0.928 0.431 13 1 yes 0.664 0 20
1 116 GLU QB 60 no 100.0 66.1 3.847 5.822 1.975 19 8 yes 1.249 15 53
1 116 GLU QG 79 yes 85.0 22.0 0.861 3.908 3.047 17 5 yes 1.880 19 51
1 117 VAL QG 84 no 80.0 99.9 0.909 0.910 0.001 16 0 no 0.067 0 0
1 119 LYS QB 66 no 100.0 68.9 1.848 2.683 0.836 18 3 yes 0.663 0 38
1 119 LYS QG 65 yes 80.0 29.8 4.163 13.966 9.804 18 3 yes 3.418 41 63
1 122 VAL QG 21 no 100.0 98.8 1.124 1.138 0.014 23 1 no 0.365 0 0
1 124 HIS QB 99 no 100.0 80.7 5.775 7.159 1.384 15 1 yes 1.017 3 40
1 125 ARG QB 46 yes 95.0 64.6 3.217 4.982 1.766 20 7 yes 1.910 11 39
1 125 ARG QD 107 no 60.0 36.0 2.254 6.257 4.003 15 11 yes 2.903 11 46
1 125 ARG QG 20 no 100.0 54.2 12.198 22.512 10.314 24 15 yes 3.361 30 73
1 126 PRO QB 93 no 40.0 1.5 0.072 4.728 4.656 16 8 yes 1.764 28 40
1 126 PRO QD 51 no 100.0 19.2 2.971 15.476 12.504 20 15 yes 3.068 40 69
1 126 PRO QG 82 no 60.0 0.4 0.049 12.009 11.960 17 9 yes 2.837 40 40
1 127 GLY QA 162 no 100.0 97.0 0.000 0.000 0.000 7 0 no 0.034 0 0
1 129 PHE QB 140 no 75.0 56.0 0.614 1.096 0.483 12 1 yes 0.821 0 20
1 130 LYS QB 132 no 65.0 9.1 0.735 8.044 7.309 13 5 yes 3.052 36 39
1 130 LYS QE 167 no 55.0 7.0 0.647 9.190 8.543 7 7 yes 2.635 24 36
1 130 LYS QG 134 no 60.0 24.4 0.914 3.745 2.831 13 6 yes 1.938 20 40
1 132 GLU QB 157 no 70.0 21.7 0.216 0.996 0.779 9 0 yes 1.234 10 20
1 133 LEU QB 110 yes 90.0 46.6 4.681 10.054 5.373 14 1 yes 4.246 38 44
1 133 LEU QD 102 no 100.0 100.0 2.636 2.637 0.001 15 4 no 0.098 0 0
1 134 SER QB 150 no 70.0 11.4 0.130 1.143 1.012 10 0 yes 1.226 14 20
1 135 LYS QB 23 no 90.0 48.4 1.380 2.852 1.473 23 9 yes 1.800 10 40
1 135 LYS QD 95 no 70.0 46.2 1.783 3.859 2.076 16 10 yes 1.470 2 36
1 135 LYS QE 171 yes 95.0 56.4 0.631 1.120 0.489 5 5 yes 0.584 0 13
1 136 LEU QB 22 yes 100.0 17.5 1.966 11.208 9.241 23 3 yes 2.869 37 72
1 136 LEU QD 106 no 100.0 99.9 1.165 1.166 0.001 15 6 no 0.069 0 0
1 137 VAL QG 63 no 85.0 99.1 1.979 1.996 0.017 18 0 no 0.347 0 0
1 138 ILE QG 83 yes 100.0 17.0 0.424 2.493 2.069 16 0 yes 1.836 20 41
1 139 VAL QG 117 no 100.0 100.0 4.892 4.893 0.000 13 0 no 0.097 0 0
1 141 LYS QB 38 no 65.0 15.4 0.348 2.265 1.916 21 9 yes 1.244 18 40
1 141 LYS QG 56 no 40.0 2.3 0.065 2.793 2.728 19 6 yes 1.335 17 39
1 144 ARG QB 149 no 65.0 20.4 0.204 1.000 0.796 10 0 yes 1.241 10 20
1 146 GLU QB 156 no 65.0 13.1 0.130 0.992 0.862 9 0 yes 1.251 10 20
1 147 LEU QD 170 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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