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 |
|
|
393049 |
1q80   |
4129 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q80
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 28.9
_Stereo_assign_list.Deassign_count 88
_Stereo_assign_list.Deassign_percentage 65.2
_Stereo_assign_list.Model_count 17
_Stereo_assign_list.Total_e_low_states 171.215
_Stereo_assign_list.Total_e_high_states 434.076
_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 4 TRP QB 120 no 35.3 37.7 0.246 0.653 0.407 2 0 yes 2.082 2 5
1 5 VAL QG 119 no 58.8 28.7 0.218 0.762 0.543 2 0 yes 1.050 7 8
1 6 GLN QB 97 no 94.1 90.3 0.151 0.168 0.016 3 0 no 0.315 0 0
1 8 MET QB 67 no 82.4 83.3 4.378 5.253 0.875 5 0 yes 1.493 6 12
1 11 TYR QB 66 no 100.0 97.1 4.322 4.449 0.127 5 0 no 0.707 0 4
1 12 PHE QB 65 yes 100.0 100.0 2.216 2.216 0.000 5 0 no 0.042 0 0
1 13 ASN QB 48 no 41.2 0.6 0.011 1.977 1.965 7 2 yes 1.616 15 27
1 14 ARG QB 135 no 64.7 70.0 0.015 0.021 0.006 1 0 no 0.290 0 0
1 14 ARG QG 134 no 52.9 65.7 0.069 0.106 0.036 1 0 no 0.530 0 2
1 15 ILE QG 118 yes 94.1 82.0 0.288 0.351 0.063 2 0 no 0.690 0 2
1 16 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 96 no 88.2 98.8 0.071 0.072 0.001 3 0 no 0.061 0 0
1 19 LYS QB 117 no 35.3 7.5 0.069 0.922 0.853 2 0 yes 1.213 7 17
1 20 ASP QB 116 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.048 0 0
1 21 GLY QA 44 no 100.0 81.9 3.998 4.882 0.884 7 0 yes 1.066 3 19
1 23 ILE QG 36 yes 94.1 81.7 3.276 4.010 0.734 8 0 yes 1.315 4 19
1 25 ARG QB 56 no 100.0 61.7 0.911 1.478 0.566 6 0 yes 0.822 0 15
1 25 ARG QG 84 yes 100.0 81.2 2.780 3.423 0.643 4 0 yes 1.403 6 8
1 26 MET QB 115 yes 82.4 60.8 0.753 1.239 0.486 2 0 yes 1.446 4 7
1 26 MET QG 133 no 64.7 96.3 0.038 0.039 0.001 1 0 no 0.122 0 0
1 27 ASP QB 13 no 82.4 31.3 2.392 7.653 5.261 11 0 yes 2.119 30 56
1 28 PHE QB 27 no 58.8 23.1 0.418 1.809 1.390 9 0 yes 1.639 5 39
1 29 GLU QB 95 yes 100.0 100.0 1.254 1.254 0.000 3 0 no 0.082 0 0
1 30 SER QB 64 yes 100.0 31.3 2.146 6.857 4.711 5 0 yes 2.769 17 42
1 31 MET QB 94 no 88.2 59.8 0.676 1.131 0.455 3 0 yes 1.304 2 7
1 35 PHE QB 35 yes 100.0 97.7 0.960 0.982 0.023 8 0 no 0.209 0 0
1 38 GLU QB 114 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 39 SER QB 113 no 52.9 58.4 0.289 0.495 0.206 2 0 yes 1.021 1 3
1 40 GLU QB 112 no 64.7 71.0 0.222 0.313 0.091 2 0 no 0.806 0 8
1 41 MET QG 132 no 41.2 2.5 0.024 0.962 0.938 1 0 yes 2.565 5 9
1 45 HIS QB 71 no 70.6 52.4 0.684 1.304 0.620 5 1 yes 1.469 2 25
1 48 VAL QG 28 no 64.7 17.4 0.273 1.569 1.296 9 1 yes 1.440 5 25
1 49 LEU QD 26 no 88.2 89.8 6.164 6.864 0.699 9 0 yes 1.133 2 9
1 51 ASP QB 43 yes 76.5 70.3 3.320 4.725 1.405 7 0 yes 1.924 5 29
1 53 LEU QB 42 yes 94.1 50.8 0.710 1.398 0.687 7 0 yes 0.913 0 20
1 53 LEU QD 34 no 82.4 93.2 8.913 9.560 0.647 8 0 yes 1.580 3 8
1 55 GLY QA 63 no 100.0 58.0 2.253 3.883 1.630 5 0 yes 1.317 17 18
1 56 VAL QG 9 no 94.1 88.7 7.433 8.376 0.943 13 0 yes 1.668 3 15
1 57 TRP QB 55 yes 100.0 99.0 4.363 4.409 0.045 6 0 no 0.621 0 1
1 58 ASP QB 83 yes 94.1 95.5 1.239 1.297 0.058 4 0 no 0.811 0 1
1 59 ASN QB 47 no 64.7 10.9 0.292 2.668 2.376 7 2 yes 1.536 7 23
1 59 ASN QD 122 yes 100.0 90.1 0.830 0.920 0.091 2 2 yes 1.059 2 2
1 61 LEU QB 41 no 41.2 5.4 0.244 4.530 4.285 7 0 yes 2.308 23 40
1 61 LEU QD 25 no 64.7 32.7 2.576 7.890 5.314 9 0 yes 2.292 46 58
1 64 VAL QG 18 no 100.0 99.5 14.234 14.311 0.076 10 2 no 0.443 0 0
1 66 GLY QA 62 no 35.3 83.8 0.010 0.012 0.002 5 0 no 0.069 0 0
1 67 GLY QA 54 no 76.5 75.8 1.715 2.262 0.547 6 0 yes 1.404 2 14
1 68 LYS QB 111 no 100.0 0.0 0.000 1.775 1.775 2 0 yes 1.683 13 21
1 68 LYS QG 82 no 70.6 40.3 0.848 2.103 1.255 4 0 yes 2.157 14 18
1 69 GLY QA 131 yes 100.0 100.0 0.225 0.225 0.000 1 0 no 0.000 0 0
1 70 ILE QG 93 no 52.9 10.4 0.146 1.398 1.252 3 0 yes 1.325 8 24
1 71 ASP QB 33 yes 88.2 38.8 1.032 2.661 1.629 8 0 yes 1.431 17 21
1 72 GLU QB 92 yes 100.0 100.0 0.614 0.614 0.000 3 0 no 0.016 0 0
1 72 GLU QG 130 no 41.2 1.7 0.004 0.245 0.241 1 0 yes 1.161 2 5
1 75 PHE QB 61 no 100.0 88.2 0.389 0.441 0.052 5 0 no 0.322 0 0
1 77 ASN QB 53 no 64.7 3.3 0.022 0.646 0.625 6 0 no 0.807 0 16
1 78 SER QB 121 no 100.0 0.0 0.000 0.068 0.068 2 2 no 0.443 0 0
1 79 MET QB 60 no 100.0 95.0 1.557 1.640 0.083 5 0 no 0.780 0 1
1 79 MET QG 81 yes 100.0 63.4 0.900 1.418 0.519 4 0 yes 1.512 2 9
1 83 VAL QG 80 no 35.3 21.8 0.141 0.647 0.506 4 0 yes 1.556 5 6
1 84 LYS QB 52 no 88.2 67.8 2.368 3.494 1.126 6 0 yes 1.681 2 25
1 84 LYS QG 91 yes 82.4 90.2 1.407 1.560 0.153 3 0 yes 1.059 2 2
1 85 ASN QB 79 yes 88.2 92.1 0.132 0.144 0.011 4 0 no 0.213 0 0
1 85 ASN QD 129 yes 94.1 95.6 0.655 0.685 0.030 1 0 no 0.715 0 1
1 86 PRO QB 128 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.118 0 0
1 86 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 PRO QG 127 yes 100.0 100.0 0.696 0.696 0.000 1 0 no 0.000 0 0
1 87 GLU QB 109 no 76.5 55.6 0.183 0.329 0.146 2 0 no 0.810 0 3
1 89 LYS QB 108 yes 82.4 77.2 1.576 2.042 0.466 2 0 yes 1.204 3 8
1 91 VAL QG 107 no 35.3 57.1 0.211 0.370 0.159 2 0 yes 1.135 1 3
1 92 VAL QG 15 yes 82.4 58.9 3.963 6.729 2.766 11 2 yes 1.996 14 21
1 93 GLU QB 106 no 23.5 1.5 0.020 1.386 1.366 2 0 yes 1.457 10 20
1 94 GLY QA 51 no 100.0 93.9 1.566 1.667 0.102 6 0 no 0.414 0 0
1 95 PRO QB 105 no 0.0 0.0 0.000 0.138 0.138 2 0 no 0.543 0 2
1 95 PRO QG 126 no 70.6 87.9 0.314 0.357 0.043 1 0 yes 1.242 2 7
1 96 LEU QD 8 no 64.7 49.4 7.839 15.857 8.018 13 0 yes 3.093 64 114
1 99 PHE QB 32 no 94.1 15.5 0.164 1.060 0.896 8 0 yes 0.867 0 22
1 100 PHE QB 37 no 64.7 3.4 0.105 3.075 2.969 8 1 yes 1.372 7 18
1 103 VAL QG 5 no 94.1 87.2 5.950 6.823 0.873 16 3 yes 1.196 2 16
1 104 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 107 GLU QB 104 yes 76.5 16.2 0.197 1.216 1.018 2 0 yes 1.267 10 14
1 110 ASN QB 24 yes 94.1 91.9 3.760 4.092 0.332 9 0 yes 1.758 1 3
1 111 ILE QG 31 yes 100.0 99.8 0.151 0.151 0.000 8 0 no 0.036 0 0
1 112 SER QB 38 yes 100.0 77.5 3.061 3.952 0.891 8 2 no 0.372 0 0
1 113 ARG QB 77 no 82.4 21.3 0.450 2.110 1.659 4 0 yes 1.586 10 30
1 113 ARG QG 76 no 70.6 7.9 0.252 3.209 2.957 4 0 yes 2.565 14 27
1 114 ASP QB 90 no 76.5 76.0 0.962 1.266 0.303 3 0 yes 1.154 3 5
1 115 GLU QG 59 no 64.7 35.1 1.049 2.989 1.940 5 0 yes 1.498 17 43
1 116 TYR QB 12 no 100.0 39.6 1.466 3.705 2.239 11 0 yes 1.077 14 39
1 117 GLY QA 23 no 70.6 2.2 0.173 7.890 7.717 9 0 yes 2.880 17 52
1 118 ILE QG 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 119 PHE QB 19 no 100.0 29.0 1.559 5.368 3.810 10 3 yes 1.727 31 67
1 120 PHE QB 30 no 100.0 70.0 2.151 3.074 0.924 8 0 yes 1.525 6 17
1 121 GLY QA 17 no 76.5 34.1 0.803 2.358 1.555 10 1 yes 1.377 17 20
1 122 MET QB 50 no 58.8 20.5 0.190 0.927 0.737 6 0 yes 0.889 0 19
1 122 MET QG 58 no 82.4 44.1 1.312 2.977 1.666 5 0 yes 1.746 10 19
1 123 LEU QB 10 yes 94.1 26.8 1.003 3.744 2.740 13 4 yes 1.177 4 64
1 123 LEU QD 3 no 41.2 10.6 0.823 7.781 6.959 18 4 yes 2.040 38 81
1 124 GLY QA 89 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.087 0 0
1 125 LEU QB 73 yes 94.1 74.8 2.587 3.460 0.873 5 2 yes 1.951 3 8
1 125 LEU QD 2 no 88.2 60.3 12.608 20.918 8.310 21 9 yes 2.284 26 86
1 127 LYS QG 102 no 64.7 27.6 0.357 1.291 0.934 2 0 yes 1.385 11 14
1 129 MET QG 29 no 76.5 14.7 0.856 5.829 4.973 8 0 yes 1.618 34 66
1 134 PHE QB 6 no 100.0 35.8 2.812 7.846 5.033 15 2 yes 1.643 34 34
1 137 ILE QG 16 no 100.0 75.8 6.011 7.933 1.922 10 0 yes 2.257 7 23
1 138 ASP QB 46 yes 100.0 79.5 1.958 2.463 0.506 7 2 yes 1.538 2 11
1 140 ASN QB 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 141 ASN QB 57 yes 82.4 59.3 0.136 0.229 0.093 5 0 no 0.737 0 2
1 143 GLY QA 45 no 100.0 4.3 0.072 1.679 1.608 7 2 no 0.742 0 1
1 144 LEU QB 70 no 64.7 34.3 0.223 0.651 0.428 5 1 yes 1.046 3 7
1 144 LEU QD 11 no 41.2 57.9 5.574 9.636 4.061 13 5 yes 3.063 27 41
1 145 LEU QB 88 no 88.2 67.6 0.247 0.366 0.118 3 0 no 0.591 0 2
1 145 LEU QD 1 no 100.0 86.8 27.750 31.965 4.215 29 4 yes 0.843 0 47
1 146 SER QB 22 no 100.0 82.5 4.341 5.260 0.919 9 0 yes 1.216 1 18
1 147 LEU QD 4 no 76.5 70.0 19.534 27.900 8.366 17 4 yes 3.213 32 58
1 148 GLU QB 75 yes 88.2 86.4 1.827 2.115 0.288 4 0 yes 1.495 2 3
1 149 GLU QB 21 yes 100.0 30.1 0.799 2.659 1.860 9 0 yes 1.261 1 47
1 150 PHE QB 14 yes 100.0 77.0 3.528 4.585 1.057 11 2 no 0.988 0 4
1 150 PHE QD 125 no 52.9 31.7 2.053 6.477 4.424 1 0 yes 3.746 9 9
1 151 VAL QG 69 no 64.7 31.7 0.629 1.983 1.354 5 1 yes 1.472 7 31
1 154 GLY QA 7 no 100.0 35.6 1.129 3.175 2.045 13 0 yes 1.492 9 40
1 156 ASP QB 100 no 35.3 70.9 0.193 0.272 0.079 2 0 yes 1.428 2 4
1 158 PHE QB 86 no 100.0 48.5 0.805 1.659 0.854 4 2 no 0.627 0 1
1 160 ASN QB 124 no 52.9 80.2 0.189 0.236 0.047 1 0 no 0.774 0 1
1 161 ASP QB 99 no 70.6 50.5 0.286 0.567 0.281 2 0 yes 1.368 2 11
1 166 ASN QB 40 no 58.8 16.5 0.498 3.021 2.522 7 0 yes 2.286 16 33
1 166 ASN QD 123 yes 94.1 97.8 2.713 2.774 0.061 1 0 yes 1.002 1 1
1 167 LYS QB 98 yes 100.0 97.8 0.796 0.814 0.018 2 0 no 0.341 0 0
1 167 LYS QG 74 no 100.0 92.2 1.747 1.893 0.147 4 0 no 0.769 0 2
1 168 VAL QG 49 no 52.9 35.4 1.835 5.186 3.352 6 0 yes 2.257 15 26
1 169 PHE QB 20 yes 94.1 48.5 1.304 2.687 1.384 9 0 yes 1.630 7 25
1 170 TRP QB 68 yes 94.1 77.0 0.850 1.104 0.254 5 1 yes 1.162 1 2
1 171 GLY QA 87 yes 94.1 66.4 2.182 3.288 1.106 4 3 yes 1.350 5 11
1 173 LEU QD 39 no 100.0 98.8 14.423 14.600 0.177 7 0 no 0.531 0 1
1 174 VAL QG 72 no 58.8 17.4 0.173 0.995 0.823 5 2 yes 1.732 2 17
stop_
save_
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