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 |
|
|
395666 |
1rxl   |
5947 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rxl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 11.9
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 21.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 31.636
_Stereo_assign_list.Total_e_high_states 131.130
_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 14 GLU QB 159 no 86.7 93.0 0.009 0.010 0.001 1 1 no 0.379 0 0
1 15 GLU QB 142 no 73.3 87.9 0.113 0.128 0.016 5 2 no 0.379 0 0
1 15 GLU QG 136 no 53.3 10.6 0.038 0.360 0.322 6 1 yes 1.403 1 5
1 16 CYS QB 64 yes 80.0 69.1 0.233 0.336 0.104 26 16 no 0.846 0 3
1 17 GLN QB 148 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 17 GLN QG 141 no 80.0 43.9 0.014 0.032 0.018 5 2 no 0.331 0 0
1 18 VAL QG 71 no 86.7 27.8 0.013 0.046 0.033 24 12 no 0.688 0 1
1 19 ARG QB 116 no 66.7 29.2 0.037 0.126 0.089 13 2 no 0.922 0 2
1 20 VAL QG 62 no 80.0 88.0 0.600 0.681 0.081 26 13 no 0.688 0 2
1 21 GLY QA 74 no 46.7 34.1 0.054 0.159 0.105 24 18 no 0.922 0 3
1 22 ASP QB 105 no 80.0 71.7 0.341 0.476 0.134 16 5 no 0.979 0 2
1 23 LEU QB 51 no 40.0 40.5 0.021 0.052 0.031 29 18 no 0.450 0 0
1 23 LEU QD 28 no 66.7 85.1 0.319 0.375 0.056 34 17 no 0.384 0 0
1 25 VAL QG 134 no 80.0 100.0 1.409 1.409 0.000 8 7 no 0.016 0 0
1 27 LYS QB 39 yes 93.3 85.3 0.424 0.497 0.073 32 19 no 0.603 0 1
1 27 LYS QE 124 no 53.3 21.4 0.206 0.962 0.756 11 10 yes 1.594 5 8
1 29 ARG QB 21 no 100.0 98.9 4.910 4.967 0.057 37 21 no 0.576 0 2
1 29 ARG QD 27 no 73.3 17.7 0.070 0.392 0.323 35 25 yes 1.089 2 4
1 29 ARG QG 14 no 100.0 91.8 2.826 3.078 0.251 41 28 no 0.258 0 0
1 30 GLY QA 150 no 20.0 0.9 0.000 0.026 0.026 3 3 no 0.589 0 1
1 31 GLN QB 73 no 80.0 88.1 0.354 0.401 0.048 24 18 no 0.603 0 1
1 31 GLN QG 72 no 73.3 19.1 0.151 0.790 0.639 24 17 no 0.603 0 2
1 32 LEU QB 43 yes 100.0 93.2 2.154 2.311 0.157 31 18 no 0.808 0 3
1 32 LEU QD 65 no 100.0 96.8 1.182 1.221 0.039 26 17 no 0.514 0 1
1 34 ASP QB 138 no 60.0 22.9 0.027 0.119 0.091 6 4 no 0.659 0 2
1 37 PRO QB 33 no 86.7 70.9 0.433 0.611 0.178 34 26 no 0.819 0 4
1 37 PRO QD 70 no 86.7 84.0 0.552 0.656 0.105 24 9 no 0.202 0 0
1 37 PRO QG 84 yes 93.3 91.4 0.144 0.158 0.014 21 13 no 0.162 0 0
1 38 ILE QG 56 no 46.7 17.7 0.320 1.804 1.484 28 16 yes 2.206 9 18
1 39 GLY QA 32 no 100.0 96.9 1.579 1.628 0.050 34 26 no 0.375 0 0
1 40 PRO QB 53 no 93.3 50.5 1.324 2.619 1.296 29 21 no 0.598 0 4
1 40 PRO QD 91 no 100.0 88.7 0.283 0.319 0.036 20 16 no 0.065 0 0
1 40 PRO QG 57 no 73.3 4.0 0.046 1.143 1.097 28 22 no 0.265 0 0
1 41 VAL QG 93 no 80.0 81.4 1.279 1.571 0.292 19 6 yes 1.306 1 4
1 43 VAL QG 118 no 100.0 100.0 0.033 0.033 0.000 13 4 no 0.056 0 0
1 44 GLN QB 103 yes 86.7 57.8 0.338 0.584 0.246 17 9 no 0.244 0 0
1 46 LEU QB 86 no 40.0 28.8 0.130 0.452 0.322 20 5 no 0.977 0 3
1 46 LEU QD 140 no 46.7 54.7 0.139 0.254 0.115 5 2 no 0.011 0 0
1 47 GLY QA 98 no 26.7 34.5 0.043 0.125 0.082 19 14 no 0.589 0 1
1 48 CYS QB 69 no 100.0 94.1 1.443 1.533 0.090 25 13 no 0.846 0 2
1 49 ASN QB 143 no 80.0 24.1 0.003 0.013 0.010 5 4 no 0.259 0 0
1 51 ARG QB 153 yes 93.3 63.0 0.220 0.349 0.129 2 1 no 0.977 0 2
1 51 ARG QG 18 no 60.0 29.6 0.223 0.752 0.529 38 26 yes 1.240 1 6
1 52 GLN QB 42 no 93.3 98.0 0.335 0.342 0.007 31 16 no 0.560 0 3
1 53 VAL QG 114 no 100.0 100.0 1.061 1.061 0.000 14 5 no 0.024 0 0
1 55 LEU QB 4 no 93.3 49.6 0.365 0.737 0.371 48 16 yes 0.821 0 11
1 55 LEU QD 96 no 86.7 96.8 0.704 0.727 0.023 19 13 no 0.527 0 1
1 56 LYS QB 58 no 100.0 99.2 0.863 0.870 0.007 27 10 no 0.222 0 0
1 56 LYS QE 158 no 46.7 8.8 0.002 0.028 0.025 1 1 no 0.000 0 0
1 56 LYS QG 25 no 93.3 82.2 0.981 1.194 0.213 36 24 yes 1.388 1 2
1 58 ASP QB 145 no 100.0 13.3 0.001 0.004 0.004 4 2 no 0.119 0 0
1 60 ASP QB 115 no 93.3 99.0 0.060 0.060 0.001 14 10 no 0.000 0 0
1 61 ASN QB 24 no 93.3 78.7 0.468 0.595 0.127 36 22 no 0.664 0 2
1 62 PHE QB 52 no 100.0 93.4 0.164 0.176 0.012 29 20 no 0.088 0 0
1 63 GLU QG 104 no 60.0 76.2 0.235 0.309 0.073 16 5 no 0.699 0 2
1 64 GLN QB 111 no 86.7 92.9 0.584 0.628 0.044 15 7 no 0.589 0 1
1 64 GLN QG 157 no 60.0 76.7 0.042 0.055 0.013 1 1 no 0.312 0 0
1 65 GLY QA 88 no 100.0 99.0 2.965 2.994 0.029 20 8 no 0.589 0 1
1 66 LYS QB 35 no 73.3 20.9 0.259 1.237 0.978 33 19 no 0.908 0 3
1 66 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 PHE QB 50 yes 100.0 87.1 1.320 1.516 0.196 29 16 no 0.908 0 4
1 68 PHE QB 2 no 80.0 64.3 0.394 0.613 0.219 57 42 yes 1.389 1 3
1 69 LEU QB 6 no 60.0 42.1 0.264 0.626 0.362 46 34 no 0.872 0 6
1 70 ILE QG 107 yes 86.7 56.9 0.757 1.331 0.574 16 9 yes 1.390 3 8
1 71 SER QB 137 no 53.3 95.4 0.070 0.073 0.003 6 2 no 0.224 0 0
1 72 ASP QB 129 no 80.0 33.3 0.016 0.049 0.032 9 4 no 0.199 0 0
1 73 ASN QB 128 no 73.3 100.0 0.136 0.136 0.000 9 3 no 0.000 0 0
1 74 ASN QB 113 no 66.7 89.1 0.441 0.495 0.054 15 12 no 0.967 0 4
1 75 ARG QB 109 no 46.7 99.2 0.095 0.096 0.001 15 6 no 0.107 0 0
1 75 ARG QG 106 no 33.3 2.5 0.002 0.076 0.074 16 9 no 0.595 0 2
1 76 ASP QB 82 no 53.3 34.9 0.244 0.700 0.456 22 15 no 0.856 0 3
1 77 LYS QB 11 no 93.3 82.8 1.403 1.695 0.292 41 24 yes 1.248 1 3
1 77 LYS QD 36 no 66.7 57.2 0.702 1.228 0.526 33 22 yes 1.354 1 8
1 77 LYS QE 133 no 80.0 46.1 0.014 0.030 0.016 8 6 no 0.518 0 1
1 77 LYS QG 59 no 100.0 99.6 0.365 0.367 0.001 27 12 no 0.123 0 0
1 78 LEU QB 9 no 46.7 12.5 0.138 1.100 0.962 42 28 yes 1.461 1 18
1 78 LEU QD 85 no 46.7 67.6 0.181 0.268 0.087 21 17 yes 1.000 1 1
1 79 TYR QB 45 no 20.0 32.2 0.165 0.511 0.347 30 16 no 0.549 0 1
1 80 VAL QG 5 no 86.7 87.4 0.084 0.096 0.012 47 38 no 0.670 0 1
1 81 ASN QB 122 no 66.7 88.4 0.704 0.797 0.093 12 7 yes 1.591 6 7
1 82 ILE QG 26 no 93.3 95.5 3.536 3.704 0.168 35 10 yes 1.008 1 3
1 83 ARG QB 146 no 80.0 18.9 0.026 0.136 0.111 3 1 yes 1.272 1 1
1 84 PRO QB 15 yes 80.0 21.8 0.154 0.709 0.554 40 15 yes 1.511 4 7
1 84 PRO QD 12 no 66.7 86.7 0.312 0.360 0.048 41 25 no 0.642 0 1
1 84 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 MET QB 87 yes 93.3 99.3 1.364 1.373 0.009 20 7 no 0.265 0 0
1 86 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 87 ASN QB 76 no 66.7 25.0 0.079 0.317 0.238 23 16 no 0.423 0 0
1 87 ASN QD 41 no 100.0 98.8 1.164 1.179 0.015 31 14 no 0.423 0 0
1 88 SER QB 127 no 33.3 98.4 0.057 0.058 0.001 9 2 no 0.033 0 0
1 90 TRP QB 20 no 100.0 96.9 2.187 2.257 0.070 37 17 no 0.642 0 2
1 93 ASP QB 44 no 80.0 86.1 0.893 1.036 0.144 31 20 no 0.614 0 1
1 94 ASN QB 47 no 46.7 25.7 0.117 0.454 0.337 30 19 yes 1.172 2 8
1 94 ASN QD 78 no 93.3 94.9 1.845 1.944 0.099 22 10 no 0.715 0 2
1 95 GLY QA 29 no 100.0 98.3 0.940 0.956 0.016 34 18 no 0.272 0 0
1 96 VAL QG 23 no 93.3 95.0 0.489 0.515 0.026 36 20 no 0.397 0 0
1 97 PHE QB 1 no 46.7 16.7 0.067 0.400 0.333 61 48 no 0.671 0 8
1 98 TYR QB 13 no 73.3 10.4 0.096 0.924 0.828 41 27 yes 1.379 2 16
1 99 LYS QB 7 yes 100.0 99.6 0.948 0.952 0.004 44 21 no 0.089 0 0
1 99 LYS QD 40 no 53.3 87.7 0.400 0.456 0.056 32 20 no 0.000 0 0
1 99 LYS QE 3 no 60.0 20.5 0.481 2.349 1.868 52 40 yes 1.525 15 34
1 99 LYS QG 46 no 53.3 94.5 0.183 0.194 0.011 30 18 no 0.097 0 0
1 100 ASN QB 90 no 80.0 98.1 0.141 0.144 0.003 20 9 no 0.109 0 0
1 100 ASN QD 130 no 33.3 99.6 0.009 0.009 0.000 8 4 no 0.018 0 0
1 101 ASP QB 66 no 73.3 20.9 0.324 1.552 1.228 26 20 yes 1.392 4 4
1 102 VAL QG 126 no 100.0 99.8 0.011 0.011 0.000 10 6 no 0.397 0 0
1 103 GLY QA 112 no 93.3 87.8 0.232 0.264 0.032 15 8 no 0.355 0 0
1 104 SER QB 139 no 60.0 93.3 0.260 0.278 0.019 6 5 no 0.119 0 0
1 105 TRP QB 16 no 100.0 86.9 5.157 5.933 0.776 40 20 yes 1.736 4 4
1 106 GLY QA 54 no 86.7 20.7 0.173 0.834 0.662 28 10 yes 1.257 2 4
1 107 GLY QA 100 no 86.7 96.3 0.203 0.211 0.008 18 7 no 0.019 0 0
1 109 ILE QG 37 no 66.7 55.2 0.374 0.678 0.304 32 14 no 0.973 0 12
1 110 GLY QA 19 no 100.0 97.9 1.061 1.083 0.022 37 17 no 0.395 0 0
1 111 ILE QG 38 no 66.7 43.7 0.736 1.687 0.950 32 19 yes 1.081 2 13
1 112 TYR QB 147 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 113 VAL QG 92 no 86.7 90.5 8.795 9.719 0.925 19 6 yes 1.866 5 10
1 114 ASP QB 48 no 100.0 94.1 0.759 0.807 0.048 30 22 no 0.237 0 0
1 115 GLY QA 99 no 93.3 92.0 1.004 1.091 0.087 18 5 no 0.659 0 2
1 116 GLN QB 95 no 80.0 26.3 0.068 0.258 0.190 19 13 no 0.984 0 1
1 117 GLN QB 49 no 40.0 5.5 0.035 0.641 0.606 29 15 yes 1.342 1 3
1 119 ASN QB 80 yes 93.3 71.9 0.827 1.149 0.323 22 12 yes 1.566 1 2
1 119 ASN QD 110 no 80.0 66.0 0.037 0.056 0.019 15 7 no 0.305 0 0
1 122 PRO QB 97 no 93.3 96.0 0.132 0.137 0.005 19 14 no 0.237 0 0
1 122 PRO QD 83 yes 100.0 94.9 3.322 3.500 0.179 21 13 no 0.290 0 0
1 122 PRO QG 31 no 60.0 69.1 0.665 0.963 0.298 34 25 yes 1.491 5 13
1 123 GLY QA 75 no 73.3 46.5 0.078 0.167 0.089 23 9 no 0.669 0 1
1 124 ASN QB 81 yes 100.0 69.1 0.166 0.240 0.074 22 13 no 0.141 0 0
1 124 ASN QD 102 no 86.7 53.2 0.131 0.247 0.115 17 6 yes 1.176 1 2
1 125 TYR QB 77 no 66.7 48.5 0.386 0.795 0.409 23 19 yes 1.286 3 15
1 127 LEU QB 132 no 13.3 99.5 0.018 0.019 0.000 8 6 no 0.036 0 0
1 127 LEU QD 10 no 100.0 99.7 1.135 1.139 0.004 41 24 no 0.188 0 0
1 129 LEU QB 68 yes 100.0 86.3 1.035 1.200 0.164 25 7 no 0.171 0 0
1 129 LEU QD 30 no 80.0 85.6 1.403 1.638 0.235 34 22 no 0.670 0 3
1 131 GLY QA 60 yes 93.3 67.0 0.485 0.724 0.239 27 17 no 0.688 0 2
1 132 GLY QA 55 no 100.0 97.9 1.451 1.482 0.032 28 15 no 0.452 0 0
1 133 TYR QB 22 yes 100.0 99.1 0.978 0.987 0.009 37 24 no 0.241 0 0
1 134 TRP QB 17 no 53.3 10.8 0.068 0.630 0.562 39 21 no 0.216 0 0
1 136 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 136 LYS QE 154 no 86.7 38.7 0.001 0.002 0.001 2 2 no 0.082 0 0
1 137 ASP QB 108 no 26.7 51.1 0.018 0.036 0.017 15 6 no 0.510 0 1
1 138 ASN QB 121 no 100.0 100.0 0.005 0.005 0.000 12 5 no 0.214 0 0
1 139 LYS QB 125 no 86.7 46.6 0.010 0.022 0.012 10 1 no 0.277 0 0
1 139 LYS QD 149 no 6.7 84.0 0.007 0.008 0.001 3 3 no 0.141 0 0
1 139 LYS QE 119 no 60.0 0.5 0.002 0.392 0.390 13 10 yes 1.195 1 7
1 140 GLN QB 151 no 46.7 50.8 0.091 0.179 0.088 2 1 no 0.922 0 2
1 140 GLN QG 156 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 141 GLY QA 67 no 100.0 99.7 4.669 4.681 0.012 25 7 no 0.194 0 0
1 142 PHE QB 63 no 73.3 56.7 0.163 0.288 0.125 26 15 no 0.648 0 2
1 144 PRO QB 94 no 60.0 95.6 0.087 0.091 0.004 19 13 no 0.119 0 0
1 144 PRO QD 131 no 40.0 24.6 0.029 0.117 0.088 8 6 no 0.922 0 2
1 145 SER QB 117 no 86.7 5.8 0.023 0.399 0.376 13 4 yes 1.207 3 6
1 146 GLY QA 61 no 60.0 77.3 0.609 0.788 0.179 26 11 no 0.922 0 4
1 149 GLY QA 101 no 66.7 79.4 0.234 0.294 0.061 17 3 yes 1.537 1 4
1 152 LYS QB 34 yes 93.3 86.9 0.566 0.651 0.086 33 17 no 0.450 0 0
1 152 LYS QD 120 no 46.7 58.4 0.221 0.379 0.158 13 11 no 0.141 0 0
1 152 LYS QE 135 yes 86.7 96.5 0.275 0.285 0.010 7 6 no 0.269 0 0
1 152 LYS QG 89 no 100.0 89.3 0.151 0.169 0.018 20 9 no 0.387 0 0
1 153 LEU QB 8 no 100.0 89.2 1.401 1.570 0.169 42 23 no 0.819 0 4
1 153 LEU QD 79 no 93.3 86.2 3.317 3.848 0.531 22 12 no 0.669 0 1
stop_
save_
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