NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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377590 |
1g9l   |
4915 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g9l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 149
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 22.1
_Stereo_assign_list.Deassign_count 48
_Stereo_assign_list.Deassign_percentage 32.2
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 108.626
_Stereo_assign_list.Total_e_high_states 441.202
_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 11 PRO QB 124 yes 100.0 100.0 0.178 0.178 0.000 2 0 no 0.000 0 0
1 13 VAL QG 123 no 20.0 94.9 0.006 0.006 0.000 2 0 no 0.096 0 0
1 14 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ARG QG 149 no 96.7 10.8 0.000 0.001 0.001 1 0 no 0.165 0 0
1 16 VAL QG 122 no 33.3 34.5 0.146 0.423 0.277 2 0 yes 1.898 2 6
1 17 PRO QG 148 no 16.7 11.8 0.001 0.009 0.008 1 0 no 0.332 0 0
1 18 GLN QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 GLN QG 121 no 100.0 100.0 0.037 0.037 0.000 2 0 no 0.529 0 2
1 19 TYR QB 120 no 93.3 93.4 0.023 0.025 0.002 2 0 no 0.420 0 0
1 20 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 LYS QG 145 no 93.3 4.6 0.000 0.009 0.009 1 0 no 0.520 0 1
1 21 TYR QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLY QA 119 no 76.7 74.7 0.023 0.031 0.008 2 0 no 0.266 0 0
1 25 VAL QG 118 no 63.3 19.8 0.004 0.019 0.015 2 0 no 0.266 0 0
1 26 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ARG QG 143 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 27 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 142 no 6.7 80.0 0.005 0.006 0.001 1 0 no 0.187 0 0
1 30 GLN QB 95 yes 93.3 91.3 0.306 0.335 0.029 3 0 no 0.734 0 2
1 32 LEU QB 141 no 96.7 88.9 0.004 0.005 0.001 1 0 no 0.331 0 0
1 33 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QG 140 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.165 0 0
1 37 GLN QB 94 no 3.3 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 37 GLN QG 139 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.222 0 0
1 38 VAL QG 113 no 76.7 87.7 0.004 0.004 0.001 2 0 no 0.221 0 0
1 40 MET QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 MET QG 138 no 6.7 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 41 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 41 GLN QG 137 no 10.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 43 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 VAL QG 111 no 53.3 25.4 0.010 0.040 0.030 2 0 no 0.439 0 0
1 46 HIS QB 92 no 3.3 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 47 VAL QG 91 no 60.0 49.7 0.695 1.398 0.704 3 0 yes 2.536 5 8
1 48 GLN QB 90 no 90.0 97.2 0.008 0.008 0.000 3 0 no 0.324 0 0
1 48 GLN QG 110 no 16.7 33.9 0.003 0.008 0.005 2 0 no 0.317 0 0
1 49 GLY QA 109 no 56.7 41.6 0.029 0.070 0.041 2 0 no 0.455 0 0
1 50 GLN QB 108 no 56.7 36.3 0.006 0.016 0.010 2 0 no 0.226 0 0
1 50 GLN QG 135 no 30.0 89.4 0.032 0.036 0.004 1 0 no 0.337 0 0
1 51 GLU QB 107 no 46.7 54.6 0.007 0.013 0.006 2 0 no 0.191 0 0
1 53 LEU QB 12 no 100.0 86.2 7.221 8.377 1.156 20 11 yes 1.614 9 41
1 53 LEU QD 4 no 63.3 13.6 1.033 7.596 6.564 40 22 yes 2.974 47 157
1 56 SER QB 84 yes 90.0 89.4 0.395 0.442 0.047 4 0 no 0.564 0 2
1 57 MET QB 26 yes 100.0 43.7 1.109 2.538 1.429 15 4 yes 1.104 20 30
1 57 MET QG 42 yes 96.7 97.4 2.502 2.569 0.067 11 2 yes 1.294 1 1
1 58 LEU QB 22 yes 100.0 44.1 3.930 8.902 4.972 16 3 no 0.112 0 0
1 58 LEU QD 13 no 56.7 26.5 5.211 19.691 14.479 18 4 yes 2.593 91 140
1 60 SER QB 83 no 66.7 48.7 0.742 1.524 0.782 4 0 yes 1.450 18 40
1 64 GLN QB 69 no 40.0 26.8 0.231 0.863 0.632 6 0 yes 1.548 4 18
1 64 GLN QG 106 no 80.0 2.2 0.000 0.008 0.008 2 0 no 0.260 0 0
1 65 GLU QB 82 yes 86.7 70.8 0.968 1.366 0.399 4 0 yes 1.602 2 15
1 65 GLU QG 72 no 93.3 99.9 0.616 0.617 0.001 5 0 no 0.117 0 0
1 66 GLN QB 134 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.035 0 0
1 66 GLN QG 47 no 80.0 44.6 0.019 0.042 0.023 10 0 no 0.314 0 0
1 67 LYS QB 68 no 43.3 9.9 0.025 0.256 0.231 6 0 no 0.776 0 12
1 67 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 67 LYS QG 133 no 30.0 87.2 0.173 0.198 0.025 1 0 no 0.681 0 2
1 68 GLN QB 81 no 43.3 62.7 0.646 1.030 0.385 4 0 yes 1.418 18 39
1 68 GLN QG 104 no 83.3 10.8 0.001 0.012 0.010 2 0 no 0.362 0 0
1 69 MET QB 87 no 76.7 83.4 1.497 1.794 0.297 4 1 yes 1.251 5 7
1 69 MET QG 40 no 76.7 77.9 1.604 2.059 0.456 11 1 yes 1.580 7 14
1 70 LEU QB 32 yes 93.3 47.9 1.540 3.216 1.676 14 7 no 0.795 0 2
1 70 LEU QD 30 no 46.7 66.7 1.398 2.096 0.697 14 2 yes 1.733 28 34
1 71 GLY QA 9 no 100.0 66.5 5.854 8.804 2.950 21 9 yes 2.299 19 33
1 72 GLU QB 80 no 73.3 51.1 0.360 0.703 0.344 4 0 yes 0.895 0 26
1 72 GLU QG 79 no 73.3 26.2 0.002 0.008 0.006 4 0 no 0.210 0 0
1 73 ARG QB 48 yes 100.0 99.8 0.784 0.786 0.002 10 2 no 0.126 0 0
1 73 ARG QD 65 no 73.3 27.8 0.186 0.669 0.483 7 4 yes 1.150 4 7
1 73 ARG QG 132 no 30.0 57.2 0.026 0.046 0.020 1 0 no 0.245 0 0
1 74 LEU QB 18 yes 100.0 68.4 1.149 1.679 0.530 17 6 no 0.023 0 0
1 74 LEU QD 15 no 83.3 81.9 16.825 20.543 3.718 18 9 yes 2.944 44 59
1 75 PHE QB 67 yes 93.3 96.7 0.261 0.269 0.009 6 0 no 0.379 0 0
1 77 LEU QB 25 no 56.7 0.8 0.010 1.243 1.233 16 7 no 0.431 0 0
1 77 LEU QD 28 no 50.0 32.8 3.583 10.911 7.328 15 8 yes 1.708 66 84
1 78 ILE QG 89 no 100.0 100.0 0.217 0.217 0.000 3 0 no 0.000 0 0
1 79 GLN QB 61 yes 100.0 99.9 1.597 1.599 0.002 7 0 no 0.074 0 0
1 79 GLN QG 55 no 3.3 39.3 0.003 0.007 0.004 8 0 no 0.190 0 0
1 81 MET QB 14 yes 100.0 99.9 2.129 2.132 0.002 18 6 no 0.094 0 0
1 81 MET QG 17 no 53.3 71.3 0.291 0.408 0.117 17 5 yes 0.868 0 16
1 82 HIS QB 16 no 73.3 15.3 0.029 0.191 0.162 17 5 no 0.655 0 2
1 85 LEU QB 58 yes 100.0 95.3 0.943 0.990 0.047 8 4 no 0.655 0 2
1 85 LEU QD 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 LYS QB 46 yes 100.0 99.8 1.628 1.632 0.003 11 5 no 0.120 0 0
1 88 LYS QE 64 no 53.3 12.9 0.046 0.354 0.308 7 3 yes 0.892 0 15
1 88 LYS QG 53 no 56.7 33.5 0.647 1.930 1.283 9 5 yes 1.407 14 25
1 89 ILE QG 129 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLY QA 21 no 100.0 55.7 2.124 3.812 1.688 16 3 no 0.009 0 0
1 92 MET QB 49 no 43.3 34.6 0.595 1.719 1.124 10 3 yes 0.648 0 42
1 92 MET QG 36 yes 80.0 78.5 0.727 0.926 0.199 12 2 no 0.819 0 6
1 93 LEU QB 10 no 100.0 98.8 2.090 2.115 0.026 20 6 no 0.185 0 0
1 93 LEU QD 2 no 100.0 97.7 55.329 56.654 1.326 52 14 yes 1.612 13 13
1 94 LEU QB 50 yes 100.0 97.7 3.790 3.878 0.088 10 4 no 0.087 0 0
1 94 LEU QD 27 no 46.7 42.1 4.671 11.104 6.432 15 7 yes 2.240 70 112
1 95 GLU QB 97 no 100.0 99.5 0.021 0.021 0.000 3 1 no 0.035 0 0
1 95 GLU QG 41 yes 100.0 99.7 0.315 0.316 0.001 11 2 no 0.043 0 0
1 96 ILE QG 29 no 100.0 100.0 0.884 0.884 0.000 14 0 no 0.008 0 0
1 97 ASP QB 11 yes 100.0 87.8 2.824 3.215 0.391 20 8 no 0.141 0 0
1 98 ASN QB 35 no 73.3 63.2 0.655 1.036 0.381 12 2 yes 1.215 8 39
1 99 SER QB 73 no 66.7 43.9 0.909 2.071 1.162 5 3 yes 0.906 0 54
1 100 GLU QB 31 yes 100.0 99.1 0.946 0.955 0.009 14 3 no 0.142 0 0
1 100 GLU QG 45 no 70.0 44.5 0.585 1.314 0.729 11 4 yes 1.290 14 56
1 101 LEU QB 78 yes 90.0 92.1 0.105 0.114 0.009 4 0 no 0.373 0 0
1 101 LEU QD 128 no 76.7 98.2 0.370 0.376 0.007 1 0 no 0.241 0 0
1 102 LEU QB 24 no 100.0 82.8 5.744 6.933 1.190 16 4 yes 1.149 18 40
1 102 LEU QD 38 yes 80.0 67.1 2.183 3.253 1.070 12 4 yes 1.666 6 18
1 103 HIS QB 51 no 96.7 88.2 0.039 0.044 0.005 9 0 no 0.247 0 0
1 104 MET QB 19 no 100.0 75.9 6.669 8.788 2.119 17 9 yes 1.824 6 7
1 104 MET QG 44 no 66.7 52.5 1.416 2.696 1.280 11 3 yes 1.282 26 74
1 105 LEU QB 39 yes 100.0 100.0 1.510 1.510 0.000 11 1 no 0.020 0 0
1 105 LEU QD 23 no 100.0 98.3 14.101 14.346 0.245 16 4 no 0.336 0 0
1 106 GLU QB 63 no 60.0 58.3 1.864 3.198 1.334 7 1 yes 1.761 36 54
1 106 GLU QG 66 no 56.7 82.2 0.802 0.975 0.173 6 0 no 0.600 0 6
1 107 SER QB 20 no 100.0 65.7 1.470 2.235 0.766 16 3 yes 1.228 5 6
1 109 GLU QB 56 no 70.0 62.7 1.927 3.073 1.146 8 1 yes 1.512 12 34
1 109 GLU QG 71 no 70.0 46.9 0.232 0.496 0.264 5 0 yes 0.943 0 22
1 110 SER QB 34 yes 83.3 61.1 3.775 6.175 2.401 13 5 yes 1.813 22 41
1 111 LEU QB 33 yes 100.0 97.6 5.959 6.104 0.145 13 3 no 0.111 0 0
1 111 LEU QD 5 no 56.7 20.4 4.409 21.611 17.201 39 13 yes 2.558 173 272
1 112 ARG QB 52 no 73.3 62.8 2.124 3.383 1.259 9 1 yes 1.812 16 24
1 112 ARG QD 70 no 76.7 59.2 0.439 0.741 0.302 5 0 no 0.926 0 15
1 112 ARG QG 54 no 73.3 64.0 1.124 1.756 0.632 8 0 yes 1.436 22 44
1 113 SER QB 57 no 50.0 18.4 0.461 2.511 2.050 8 3 yes 1.675 12 40
1 114 LYS QB 60 yes 96.7 94.9 0.254 0.268 0.014 7 0 no 0.540 0 1
1 114 LYS QG 96 yes 96.7 99.0 1.006 1.017 0.010 3 1 no 0.485 0 0
1 115 VAL QG 1 no 100.0 94.8 46.558 49.114 2.556 57 12 yes 2.132 15 35
1 116 ASP QB 59 yes 100.0 99.3 0.113 0.114 0.001 7 0 no 0.066 0 0
1 117 GLU QB 77 yes 83.3 58.4 0.431 0.737 0.307 4 0 yes 1.145 5 13
1 117 GLU QG 76 no 33.3 3.8 0.018 0.469 0.451 4 0 no 0.970 0 23
1 119 VAL QG 3 no 100.0 96.8 44.237 45.682 1.445 50 16 yes 0.905 0 26
1 121 VAL QG 8 yes 100.0 99.9 15.348 15.364 0.016 23 2 no 0.109 0 0
1 122 LEU QB 7 no 100.0 87.0 5.415 6.225 0.810 24 7 no 0.073 0 0
1 122 LEU QD 6 no 100.0 94.9 14.168 14.935 0.767 31 12 yes 1.189 14 17
1 123 GLN QB 62 yes 86.7 87.3 0.923 1.057 0.134 7 1 no 0.841 0 4
1 123 GLN QG 37 no 60.0 77.5 0.405 0.522 0.118 12 4 no 0.742 0 4
1 125 HIS QB 43 yes 96.7 99.7 0.110 0.110 0.000 11 3 no 0.055 0 0
1 126 GLN QB 103 yes 100.0 100.0 0.180 0.180 0.000 2 0 no 0.000 0 0
1 126 GLN QG 88 no 60.0 13.3 0.056 0.419 0.363 3 0 yes 1.296 7 10
1 128 LYS QB 75 no 93.3 85.5 0.812 0.950 0.138 4 0 yes 1.737 1 2
1 128 LYS QD 127 no 36.7 84.8 0.184 0.217 0.033 1 0 no 0.519 0 1
1 128 LYS QG 74 no 33.3 42.2 0.166 0.393 0.227 4 0 yes 1.221 2 10
1 129 GLU QB 102 no 36.7 1.1 0.000 0.021 0.021 2 0 no 0.316 0 0
1 129 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 GLN QB 100 no 70.0 81.3 0.021 0.026 0.005 2 0 no 0.240 0 0
1 132 GLN QG 126 no 90.0 51.6 0.009 0.017 0.008 1 0 no 0.545 0 1
1 133 LYS QB 125 no 16.7 58.6 0.007 0.012 0.005 1 0 no 0.298 0 0
1 135 VAL QG 99 no 26.7 4.3 0.000 0.010 0.009 2 0 no 0.240 0 0
1 136 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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