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 |
|
|
523958 |
2llg   |
18047 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 170
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 20.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 78.004
_Stereo_assign_list.Total_e_high_states 294.078
_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 ASP QB 169 no 45.0 81.2 0.013 0.016 0.003 1 0 no 0.199 0 0
1 3 GLU QB 163 no 65.0 41.7 0.051 0.122 0.071 3 0 no 0.524 0 4
1 4 VAL QG 140 no 55.0 97.3 0.054 0.055 0.001 5 0 no 0.167 0 0
1 5 LEU QB 162 no 100.0 99.4 1.154 1.161 0.007 3 0 no 0.322 0 0
1 9 ILE QG 103 yes 75.0 59.7 0.811 1.359 0.548 7 0 yes 1.219 7 10
1 10 GLY QA 102 no 70.0 16.2 0.060 0.368 0.309 7 0 yes 1.337 2 9
1 12 TYR QB 41 yes 85.0 59.5 0.417 0.701 0.284 12 2 yes 2.074 1 3
1 13 GLU QB 88 no 100.0 99.9 1.265 1.266 0.001 8 2 no 0.073 0 0
1 14 ASN QB 31 no 100.0 100.0 2.287 2.288 0.001 13 4 no 0.118 0 0
1 14 ASN QD 35 no 100.0 100.0 1.938 1.938 0.000 13 6 no 0.009 0 0
1 15 ARG QB 105 no 100.0 97.6 1.367 1.401 0.034 7 1 no 0.460 0 0
1 15 ARG QD 117 yes 80.0 58.7 0.840 1.431 0.592 7 3 no 0.460 0 0
1 17 LEU QB 104 no 95.0 99.8 0.043 0.043 0.000 7 1 no 0.678 0 1
1 17 LEU QD 43 no 45.0 8.2 0.186 2.266 2.080 12 4 yes 1.905 11 19
1 18 LEU QB 126 no 10.0 41.3 0.001 0.002 0.001 6 0 no 0.084 0 0
1 19 VAL QG 54 no 100.0 99.9 4.696 4.702 0.005 11 3 no 0.203 0 0
1 20 PRO QB 168 no 90.0 100.0 0.725 0.725 0.000 1 0 no 0.048 0 0
1 20 PRO QD 113 no 95.0 98.9 0.040 0.041 0.000 7 2 no 0.409 0 0
1 20 PRO QG 170 no 90.0 100.0 0.075 0.075 0.000 1 1 no 0.000 0 0
1 22 GLY QA 79 no 100.0 99.9 0.448 0.448 0.000 8 0 no 0.058 0 0
1 23 ARG QG 154 yes 100.0 100.0 0.231 0.231 0.000 4 0 no 0.030 0 0
1 24 LEU QB 129 no 15.0 61.8 0.001 0.002 0.001 6 1 no 0.104 0 0
1 24 LEU QD 10 no 55.0 58.7 4.328 7.371 3.043 20 7 yes 1.870 27 54
1 26 LEU QB 34 no 100.0 99.6 1.776 1.783 0.007 13 5 no 0.020 0 0
1 26 LEU QD 17 no 60.0 20.3 1.844 9.069 7.225 17 7 yes 2.762 49 79
1 29 LEU QB 72 no 100.0 100.0 0.071 0.071 0.000 9 3 no 0.007 0 0
1 29 LEU QD 9 yes 100.0 99.9 5.142 5.149 0.007 21 4 no 0.118 0 0
1 30 HIS QB 15 yes 90.0 72.0 0.472 0.656 0.184 17 4 yes 1.144 1 4
1 31 LYS QB 116 no 65.0 45.7 0.788 1.724 0.935 7 3 yes 1.334 18 24
1 31 LYS QE 33 no 25.0 13.9 0.099 0.711 0.612 13 5 yes 1.588 4 14
1 31 LYS QG 87 no 55.0 6.5 0.038 0.582 0.544 8 2 yes 1.087 3 11
1 32 GLY QA 145 no 35.0 40.9 0.039 0.094 0.056 5 1 no 0.468 0 0
1 33 LYS QB 92 no 60.0 27.3 0.258 0.944 0.687 8 3 no 0.597 0 7
1 33 LYS QD 144 no 65.0 7.4 0.054 0.731 0.677 5 1 yes 1.421 8 13
1 33 LYS QG 86 no 55.0 57.5 0.079 0.137 0.058 8 2 no 0.407 0 0
1 34 ASP QB 29 yes 90.0 82.7 1.946 2.352 0.407 13 2 yes 1.264 2 6
1 35 TYR QB 40 no 100.0 99.8 2.762 2.766 0.004 12 2 no 0.257 0 0
1 36 GLN QB 85 no 100.0 99.9 0.373 0.373 0.001 8 2 no 0.075 0 0
1 36 GLN QE 119 no 100.0 100.0 1.481 1.481 0.000 7 4 no 0.000 0 0
1 36 GLN QG 39 no 100.0 99.1 0.419 0.422 0.004 12 2 no 0.087 0 0
1 37 GLY QA 75 no 100.0 77.7 1.874 2.411 0.537 9 5 yes 1.169 8 8
1 38 LYS QG 115 yes 90.0 88.8 0.172 0.194 0.022 7 3 no 0.474 0 0
1 39 PRO QB 164 yes 100.0 100.0 0.994 0.994 0.000 3 1 no 0.068 0 0
1 39 PRO QD 114 no 100.0 57.3 0.067 0.118 0.050 7 3 no 0.249 0 0
1 39 PRO QG 143 no 100.0 98.4 0.612 0.622 0.010 5 1 no 0.137 0 0
1 41 PHE QB 78 no 100.0 99.5 0.996 1.001 0.005 8 0 no 0.184 0 0
1 42 TYR QB 21 no 90.0 76.3 0.848 1.111 0.263 15 6 no 0.614 0 1
1 43 VAL QG 5 yes 75.0 64.1 10.662 16.639 5.977 25 5 yes 1.993 25 38
1 44 LEU QB 66 no 100.0 98.3 0.153 0.156 0.003 10 4 no 0.132 0 0
1 44 LEU QD 2 no 90.0 80.6 11.183 13.866 2.683 37 14 yes 2.437 14 30
1 45 PHE QB 32 no 100.0 34.4 1.357 3.941 2.584 13 5 no 0.089 0 0
1 46 GLU QB 101 no 85.0 98.9 0.080 0.081 0.001 7 0 no 0.105 0 0
1 47 LEU QB 51 no 95.0 84.9 0.003 0.004 0.001 11 1 no 0.082 0 0
1 47 LEU QD 71 no 95.0 95.7 2.044 2.135 0.091 9 2 no 0.964 0 3
1 49 ASN QB 18 yes 100.0 99.0 2.447 2.470 0.024 16 0 no 0.203 0 0
1 49 ASN QD 19 yes 100.0 98.4 1.567 1.593 0.026 16 3 no 0.670 0 1
1 52 GLU QB 161 no 85.0 83.3 0.991 1.190 0.199 3 0 yes 1.189 2 3
1 52 GLU QG 153 no 100.0 96.1 0.408 0.425 0.016 4 0 no 0.317 0 0
1 53 LYS QB 67 no 100.0 96.9 0.091 0.094 0.003 10 5 no 0.135 0 0
1 55 GLN QB 128 no 25.0 9.1 0.001 0.009 0.008 6 1 no 0.222 0 0
1 55 GLN QE 16 no 90.0 74.4 1.653 2.221 0.569 17 6 no 0.673 0 3
1 55 GLN QG 156 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 56 ASN QB 58 no 65.0 18.8 0.149 0.794 0.645 11 4 no 0.659 0 4
1 56 ASN QD 12 no 35.0 9.7 0.277 2.862 2.585 19 3 yes 2.176 19 30
1 57 ILE QG 77 no 40.0 100.0 0.267 0.267 0.000 8 0 no 0.017 0 0
1 58 GLN QB 84 no 25.0 1.0 0.006 0.592 0.586 8 2 yes 1.620 2 16
1 58 GLN QE 130 no 90.0 100.0 0.264 0.264 0.000 6 2 no 0.037 0 0
1 58 GLN QG 112 yes 100.0 99.4 0.947 0.953 0.006 7 2 no 0.207 0 0
1 59 LEU QB 74 no 100.0 100.0 1.491 1.491 0.000 9 4 no 0.031 0 0
1 59 LEU QD 46 no 45.0 10.6 0.442 4.178 3.736 12 7 yes 2.101 30 51
1 60 MET QB 81 no 75.0 58.4 0.434 0.743 0.309 8 1 yes 1.042 1 10
1 60 MET QG 152 no 15.0 98.2 0.008 0.008 0.000 4 0 no 0.047 0 0
1 61 ILE QG 47 yes 100.0 99.6 0.737 0.740 0.003 11 0 no 0.118 0 0
1 62 GLN QE 83 yes 100.0 38.1 0.656 1.720 1.065 8 2 no 0.019 0 0
1 62 GLN QG 62 yes 95.0 96.1 0.454 0.473 0.018 10 0 no 0.573 0 1
1 63 SER QB 151 no 20.0 67.6 0.000 0.001 0.000 4 0 no 0.056 0 0
1 64 PHE QB 73 no 95.0 73.0 0.594 0.813 0.219 9 4 no 0.834 0 9
1 65 MET QB 70 no 65.0 61.4 0.541 0.882 0.340 9 2 no 0.834 0 10
1 66 GLU QB 160 no 15.0 15.8 0.000 0.001 0.001 3 0 no 0.111 0 0
1 66 GLU QG 139 no 55.0 23.6 0.051 0.217 0.166 5 0 no 0.833 0 7
1 67 VAL QG 1 no 75.0 68.5 9.956 14.525 4.569 39 8 yes 3.333 32 54
1 68 SER QB 50 no 100.0 99.3 1.635 1.646 0.012 11 1 no 0.358 0 0
1 69 GLN QB 118 no 95.0 99.5 0.328 0.330 0.002 7 4 no 0.115 0 0
1 69 GLN QE 8 yes 100.0 76.9 1.826 2.375 0.549 23 10 no 0.260 0 0
1 69 GLN QG 14 yes 100.0 95.7 0.389 0.407 0.018 18 8 no 0.024 0 0
1 71 VAL QG 13 no 70.0 35.8 2.740 7.649 4.910 19 7 yes 2.613 41 50
1 72 HIS QB 94 yes 85.0 15.4 0.350 2.276 1.926 8 4 yes 1.528 4 6
1 73 GLY QA 155 no 100.0 97.3 0.764 0.785 0.021 4 1 no 0.602 0 1
1 74 LYS QB 111 no 85.0 78.0 1.976 2.532 0.556 7 2 no 0.782 0 6
1 74 LYS QG 142 no 95.0 92.2 0.556 0.603 0.047 5 1 no 0.602 0 2
1 76 GLN QB 93 no 30.0 6.1 0.045 0.741 0.695 8 4 no 0.260 0 0
1 76 GLN QE 26 no 75.0 35.4 0.552 1.560 1.008 14 6 no 0.508 0 1
1 77 ASN QB 110 yes 75.0 68.1 0.924 1.356 0.432 7 2 yes 1.279 5 5
1 77 ASN QD 91 yes 100.0 99.7 1.070 1.073 0.003 8 3 no 0.109 0 0
1 78 LEU QD 3 no 70.0 55.1 5.723 10.386 4.663 31 15 yes 2.505 26 48
1 79 GLN QB 150 no 60.0 12.9 0.001 0.009 0.007 4 0 no 0.247 0 0
1 79 GLN QE 159 no 45.0 19.6 0.047 0.242 0.194 3 0 no 0.838 0 8
1 80 TYR QB 149 no 40.0 100.0 0.060 0.060 0.000 4 0 no 0.000 0 0
1 82 VAL QG 11 no 95.0 98.9 14.966 15.134 0.169 19 2 no 0.919 0 5
1 83 LEU QB 49 yes 95.0 99.1 2.505 2.528 0.024 11 1 no 0.386 0 0
1 85 ASP QB 125 no 70.0 81.2 0.296 0.365 0.069 6 0 yes 0.921 0 14
1 86 SER QB 24 no 60.0 1.6 0.027 1.703 1.676 14 3 yes 1.248 4 16
1 87 PRO QB 166 no 100.0 100.0 0.046 0.046 0.000 2 0 no 0.383 0 0
1 87 PRO QD 100 no 55.0 100.0 0.094 0.094 0.000 7 0 no 0.000 0 0
1 87 PRO QG 99 no 100.0 99.0 0.012 0.013 0.000 7 0 no 0.279 0 0
1 88 PHE QB 132 yes 100.0 98.8 3.728 3.775 0.047 6 3 no 0.078 0 0
1 89 GLN QB 57 no 100.0 84.5 5.178 6.125 0.947 11 4 no 0.138 0 0
1 89 GLN QE 23 no 55.0 1.7 0.005 0.289 0.284 15 8 no 0.698 0 2
1 90 ASP QB 138 no 85.0 56.5 0.001 0.001 0.001 5 0 no 0.162 0 0
1 91 LYS QB 45 yes 80.0 17.8 0.615 3.460 2.845 12 5 no 0.529 0 2
1 91 LYS QD 137 yes 80.0 86.8 0.124 0.143 0.019 5 0 no 0.431 0 0
1 91 LYS QG 109 no 30.0 17.9 0.129 0.720 0.592 7 2 no 0.508 0 1
1 92 LEU QB 44 yes 100.0 99.3 0.225 0.226 0.001 12 5 no 0.144 0 0
1 92 LEU QD 7 no 55.0 51.4 2.989 5.818 2.829 23 8 yes 2.288 18 52
1 93 ASP QB 136 no 80.0 80.2 0.674 0.841 0.167 5 0 yes 1.209 2 2
1 94 ARG QD 76 no 70.0 7.6 0.013 0.170 0.157 8 0 no 0.611 0 6
1 94 ARG QG 98 no 50.0 100.0 0.004 0.004 0.000 7 0 no 0.001 0 0
1 95 LEU QB 56 no 100.0 99.5 3.323 3.339 0.016 11 4 no 0.439 0 0
1 95 LEU QD 6 no 100.0 96.5 10.932 11.332 0.400 23 6 no 0.555 0 2
1 97 ASP QB 68 no 100.0 99.8 0.288 0.289 0.000 9 0 no 0.041 0 0
1 98 GLU QB 148 no 10.0 8.8 0.000 0.000 0.000 4 0 no 0.021 0 0
1 98 GLU QG 28 no 100.0 63.4 1.523 2.403 0.880 13 2 no 0.194 0 0
1 100 ASN QB 131 no 45.0 100.0 0.003 0.003 0.000 6 3 no 0.000 0 0
1 100 ASN QD 30 no 95.0 88.5 0.257 0.290 0.034 13 4 no 0.587 0 1
1 101 PRO QB 108 no 35.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
1 101 PRO QG 147 yes 100.0 100.0 0.110 0.110 0.000 4 0 no 0.000 0 0
1 103 GLU QB 25 yes 100.0 93.6 3.074 3.284 0.210 14 5 no 0.561 0 7
1 103 GLU QG 97 no 60.0 89.0 0.098 0.110 0.012 7 0 no 0.291 0 0
1 105 ILE QG 124 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.517 0 1
1 106 GLN QB 141 no 80.0 74.8 0.450 0.602 0.152 5 1 no 0.859 0 4
1 106 GLN QE 65 no 100.0 99.2 2.042 2.058 0.016 10 3 no 0.270 0 0
1 106 GLN QG 107 no 85.0 100.0 0.682 0.682 0.000 7 2 no 0.032 0 0
1 107 GLY QA 64 no 65.0 73.9 0.192 0.260 0.068 10 2 no 0.529 0 2
1 109 TYR QB 20 yes 100.0 97.1 2.850 2.935 0.086 15 3 no 0.332 0 0
1 110 PRO QD 69 no 100.0 31.5 0.408 1.295 0.887 9 2 no 0.211 0 0
1 111 TYR QB 123 yes 100.0 98.7 1.076 1.090 0.014 6 0 no 0.287 0 0
1 112 GLU QB 135 no 95.0 94.4 1.278 1.354 0.076 5 0 yes 1.117 1 1
1 113 PHE QB 80 yes 100.0 100.0 0.771 0.771 0.000 8 1 no 0.030 0 0
1 114 ILE QG 122 no 100.0 100.0 0.065 0.065 0.000 6 0 no 0.000 0 0
1 115 ASN QD 22 no 100.0 78.3 1.051 1.342 0.291 15 7 no 0.753 0 1
1 116 GLU QB 53 no 100.0 89.6 6.846 7.638 0.792 11 3 no 0.068 0 0
1 116 GLU QG 60 yes 75.0 78.2 1.427 1.824 0.397 11 6 yes 1.418 4 6
1 117 ASN QB 95 no 95.0 92.1 1.388 1.507 0.118 8 5 no 0.463 0 0
1 117 ASN QD 36 yes 100.0 92.9 0.132 0.142 0.010 13 7 no 0.171 0 0
1 118 LYS QB 37 yes 100.0 99.8 1.333 1.336 0.003 13 8 no 0.122 0 0
1 118 LYS QD 59 no 100.0 86.2 0.178 0.206 0.029 11 5 no 0.753 0 1
1 118 LYS QG 27 no 90.0 82.3 0.089 0.109 0.019 14 8 no 0.626 0 2
1 119 PRO QB 121 no 100.0 99.1 0.953 0.962 0.009 6 0 no 0.135 0 0
1 119 PRO QD 38 no 100.0 99.8 1.744 1.746 0.003 13 9 no 0.094 0 0
1 120 VAL QG 4 no 95.0 92.1 14.556 15.807 1.250 27 10 yes 1.871 5 7
1 121 HIS QB 106 no 75.0 25.5 0.054 0.211 0.157 7 2 no 0.410 0 0
1 122 PHE QB 48 yes 100.0 93.8 3.891 4.147 0.256 11 1 no 0.278 0 0
1 123 LYS QG 63 no 95.0 38.7 0.050 0.130 0.079 10 2 no 0.637 0 2
1 124 PHE QB 127 yes 100.0 96.5 1.175 1.217 0.042 6 1 no 0.012 0 0
1 125 ARG QB 158 no 15.0 99.7 0.027 0.027 0.000 3 0 no 0.038 0 0
1 125 ARG QG 146 no 90.0 87.0 0.038 0.044 0.006 4 0 no 0.413 0 0
1 130 SER QB 96 no 50.0 48.9 0.064 0.131 0.067 7 0 no 0.868 0 3
1 131 LEU QD 134 yes 100.0 99.5 0.881 0.886 0.004 5 0 no 0.097 0 0
1 132 ASP QB 157 yes 85.0 81.8 0.948 1.159 0.211 3 0 yes 1.699 2 2
1 133 GLU QB 165 no 65.0 100.0 0.170 0.170 0.000 3 3 no 0.026 0 0
1 134 PRO QB 133 no 100.0 98.5 0.149 0.151 0.002 5 0 no 0.169 0 0
1 134 PRO QD 90 no 100.0 100.0 0.983 0.983 0.000 8 3 no 0.041 0 0
1 134 PRO QG 167 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.095 0 0
1 135 ILE QG 120 no 95.0 33.4 0.002 0.007 0.004 6 0 no 0.234 0 0
1 137 SER QB 42 no 95.0 88.1 1.374 1.559 0.185 12 3 yes 1.173 1 3
1 138 GLU QB 89 yes 90.0 81.0 0.329 0.406 0.077 8 3 no 0.655 0 2
1 138 GLU QG 55 no 85.0 38.3 0.048 0.124 0.077 11 4 no 0.376 0 0
1 139 GLU QG 82 no 75.0 70.8 1.142 1.613 0.471 8 2 yes 1.499 5 6
1 140 ILE QG 52 yes 100.0 99.0 0.452 0.456 0.004 11 3 no 0.287 0 0
1 142 ILE QG 61 no 100.0 96.9 0.353 0.364 0.011 10 0 no 0.208 0 0
stop_
save_
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