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 |
|
|
402916 |
1wgu   |
10235 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wgu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 43
_Stereo_assign_list.Swap_percentage 24.9
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 11.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.386
_Stereo_assign_list.Total_e_high_states 584.255
_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 10 PRO QD 137 no 95.0 99.9 0.074 0.074 0.000 5 0 no 0.454 0 0
1 13 GLU QB 157 no 100.0 100.0 0.026 0.026 0.000 3 0 no 0.306 0 0
1 13 GLU QG 166 no 55.0 100.0 0.018 0.018 0.000 2 0 no 0.006 0 0
1 14 LEU QB 132 no 100.0 99.9 0.198 0.198 0.000 6 3 no 0.039 0 0
1 14 LEU QD 108 no 45.0 10.8 0.004 0.037 0.033 8 3 no 0.326 0 0
1 15 VAL QG 14 yes 80.0 76.0 12.700 16.706 4.006 25 10 yes 2.053 32 42
1 16 GLN QB 103 no 100.0 100.0 1.347 1.347 0.000 8 1 no 0.028 0 0
1 16 GLN QE 122 no 100.0 100.0 0.056 0.056 0.000 7 4 no 0.424 0 0
1 16 GLN QG 81 no 100.0 100.0 1.365 1.365 0.000 10 1 no 0.052 0 0
1 17 LYS QB 84 yes 100.0 100.0 1.463 1.463 0.000 10 3 no 0.034 0 0
1 17 LYS QD 168 no 85.0 93.1 0.050 0.054 0.004 2 1 no 0.160 0 0
1 17 LYS QE 79 no 40.0 79.6 0.702 0.882 0.180 11 9 no 0.954 0 13
1 17 LYS QG 43 no 100.0 11.3 0.076 0.672 0.596 16 8 no 0.754 0 8
1 18 PHE QB 31 yes 100.0 100.0 0.923 0.923 0.000 18 11 no 0.000 0 0
1 19 ARG QB 131 no 25.0 56.0 0.029 0.052 0.023 6 3 no 0.527 0 1
1 19 ARG QD 144 no 75.0 37.2 0.117 0.315 0.198 5 3 no 0.818 0 6
1 19 ARG QG 107 no 75.0 78.8 2.556 3.242 0.686 8 2 yes 1.272 4 15
1 20 VAL QG 5 no 100.0 99.8 23.707 23.744 0.037 34 12 no 0.020 0 0
1 21 GLN QB 23 no 100.0 98.5 1.489 1.511 0.023 21 12 no 0.000 0 0
1 21 GLN QE 44 no 100.0 100.0 0.405 0.405 0.000 16 12 no 0.002 0 0
1 21 GLN QG 58 no 100.0 99.7 4.539 4.553 0.014 13 5 no 0.415 0 0
1 22 TYR QB 69 no 100.0 91.8 2.940 3.203 0.264 12 7 no 0.000 0 0
1 23 LEU QB 37 yes 100.0 100.0 0.808 0.808 0.000 17 9 no 0.005 0 0
1 23 LEU QD 1 no 100.0 98.2 60.328 61.441 1.113 49 19 no 0.022 0 0
1 24 GLY QA 94 yes 100.0 99.9 0.255 0.255 0.000 9 4 no 0.025 0 0
1 25 MET QB 101 yes 100.0 99.9 0.177 0.177 0.000 8 0 no 0.035 0 0
1 25 MET QG 71 no 100.0 99.9 0.217 0.217 0.000 11 1 no 0.036 0 0
1 26 LEU QB 18 yes 100.0 96.6 3.047 3.156 0.109 22 13 no 0.125 0 0
1 26 LEU QD 12 no 100.0 88.4 5.155 5.829 0.673 27 15 no 0.033 0 0
1 27 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PRO QD 68 yes 100.0 99.7 2.161 2.167 0.006 12 7 no 0.125 0 0
1 27 PRO QG 150 no 90.0 95.9 0.130 0.135 0.006 4 1 no 0.162 0 0
1 28 VAL QG 9 no 100.0 99.2 20.890 21.050 0.160 29 7 no 0.021 0 0
1 29 ASP QB 164 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 30 ARG QB 93 yes 100.0 72.1 0.399 0.554 0.155 9 3 no 0.673 0 7
1 30 ARG QD 121 no 65.0 3.4 0.018 0.522 0.505 7 4 yes 1.070 1 14
1 30 ARG QG 142 no 95.0 99.1 0.526 0.531 0.005 5 2 no 0.304 0 0
1 31 PRO QB 96 no 60.0 99.1 0.035 0.035 0.000 9 5 no 0.000 0 0
1 31 PRO QD 78 no 100.0 85.3 1.551 1.818 0.267 11 4 no 0.014 0 0
1 31 PRO QG 125 no 100.0 100.0 0.951 0.951 0.000 6 1 no 0.000 0 0
1 32 VAL QG 22 no 100.0 100.0 13.599 13.600 0.000 21 10 no 0.069 0 0
1 33 GLY QA 152 no 40.0 100.0 0.001 0.001 0.000 4 2 no 0.003 0 0
1 34 MET QB 133 no 15.0 100.0 0.002 0.002 0.000 6 4 no 0.000 0 0
1 34 MET QG 100 no 80.0 99.1 0.004 0.004 0.000 8 0 no 0.290 0 0
1 35 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 50 yes 100.0 100.0 0.602 0.602 0.000 14 4 no 0.000 0 0
1 37 LEU QD 7 no 100.0 100.0 12.621 12.621 0.000 32 8 no 0.018 0 0
1 38 ASN QB 118 no 100.0 100.0 1.215 1.215 0.000 7 2 no 0.000 0 0
1 38 ASN QD 66 no 100.0 100.0 0.277 0.277 0.000 12 6 no 0.000 0 0
1 39 SER QB 136 no 15.0 71.2 0.000 0.001 0.000 5 0 no 0.062 0 0
1 41 ILE QG 40 no 100.0 100.0 3.040 3.041 0.000 16 3 no 0.073 0 0
1 42 GLU QB 135 no 95.0 91.1 1.908 2.094 0.187 5 0 yes 1.335 2 2
1 42 GLU QG 99 yes 95.0 74.4 0.378 0.508 0.130 8 0 yes 1.298 1 2
1 43 ASN QB 52 yes 100.0 100.0 0.597 0.597 0.000 14 6 no 0.017 0 0
1 43 ASN QD 110 no 75.0 100.0 0.139 0.139 0.000 8 6 no 0.004 0 0
1 44 LEU QB 60 no 100.0 100.0 2.098 2.098 0.000 13 7 no 0.005 0 0
1 44 LEU QD 8 no 100.0 98.6 14.783 14.995 0.211 32 15 no 0.035 0 0
1 45 MET QB 74 no 75.0 98.5 0.038 0.039 0.001 11 2 no 0.109 0 0
1 45 MET QG 39 no 100.0 100.0 0.294 0.294 0.000 16 2 no 0.022 0 0
1 47 SER QB 156 no 85.0 3.3 0.001 0.035 0.034 3 0 no 0.610 0 2
1 48 SER QB 129 no 95.0 99.9 0.644 0.644 0.000 6 2 no 0.084 0 0
1 49 SER QB 90 no 95.0 77.4 0.384 0.496 0.112 9 1 no 0.000 0 0
1 50 LYS QB 57 yes 100.0 82.0 3.391 4.135 0.744 13 5 yes 1.526 8 9
1 50 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 50 LYS QE 87 no 95.0 100.0 0.145 0.145 0.000 10 5 no 0.000 0 0
1 50 LYS QG 53 yes 100.0 100.0 0.331 0.331 0.000 14 7 no 0.014 0 0
1 51 GLU QB 140 yes 100.0 100.0 0.150 0.150 0.000 5 1 no 0.000 0 0
1 51 GLU QG 124 no 45.0 20.9 0.177 0.847 0.670 6 1 yes 1.306 6 13
1 52 ASP QB 106 no 25.0 100.0 0.055 0.055 0.000 8 2 no 0.001 0 0
1 53 TRP QB 15 no 100.0 100.0 1.565 1.565 0.000 24 13 no 0.011 0 0
1 54 PRO QB 143 yes 100.0 99.8 0.343 0.343 0.001 5 3 no 0.069 0 0
1 54 PRO QD 120 no 100.0 100.0 0.091 0.091 0.000 7 3 no 0.314 0 0
1 54 PRO QG 86 no 100.0 93.9 0.255 0.271 0.017 10 4 no 0.142 0 0
1 55 SER QB 130 no 90.0 93.3 3.312 3.551 0.239 6 3 no 0.819 0 4
1 56 VAL QG 6 no 100.0 99.7 30.491 30.588 0.097 32 7 no 0.142 0 0
1 57 ASN QB 29 no 100.0 89.1 6.085 6.831 0.746 18 6 no 0.456 0 0
1 57 ASN QD 85 no 100.0 100.0 0.488 0.488 0.000 10 4 no 0.007 0 0
1 58 MET QB 25 yes 100.0 87.8 0.710 0.808 0.099 19 7 no 0.049 0 0
1 58 MET QG 92 no 100.0 100.0 2.554 2.554 0.000 9 2 no 0.027 0 0
1 59 ASN QB 16 yes 100.0 63.0 1.405 2.231 0.826 23 7 no 0.069 0 0
1 59 ASN QD 42 no 100.0 95.5 3.588 3.758 0.169 16 8 no 0.954 0 4
1 60 VAL QG 24 no 100.0 99.4 8.759 8.815 0.056 19 2 no 0.424 0 0
1 62 ASP QB 113 no 100.0 15.6 0.000 0.002 0.002 7 0 no 0.154 0 0
1 65 VAL QG 49 no 100.0 100.0 8.158 8.161 0.003 14 3 no 0.090 0 0
1 67 VAL QG 10 no 100.0 94.9 24.694 26.016 1.322 28 5 no 0.028 0 0
1 68 ILE QG 46 yes 100.0 100.0 1.188 1.188 0.000 15 4 no 0.033 0 0
1 69 SER QB 21 no 100.0 65.4 3.363 5.140 1.778 21 9 no 0.732 0 1
1 70 GLU QB 76 no 100.0 35.8 0.055 0.152 0.098 11 3 yes 1.102 2 2
1 70 GLU QG 119 no 100.0 99.8 1.950 1.953 0.004 7 3 no 0.070 0 0
1 71 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 71 LYS QD 172 no 45.0 95.4 0.058 0.060 0.003 1 0 no 0.228 0 0
1 71 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 LYS QG 128 no 80.0 79.1 0.005 0.007 0.001 6 2 no 0.362 0 0
1 72 ASN QB 70 no 80.0 88.2 0.014 0.016 0.002 12 8 no 0.406 0 0
1 72 ASN QD 153 no 65.0 99.9 0.011 0.011 0.000 4 4 no 0.011 0 0
1 73 GLU QB 155 no 30.0 33.9 0.001 0.003 0.002 3 0 no 0.131 0 0
1 73 GLU QG 154 no 60.0 24.6 0.142 0.578 0.436 3 0 yes 1.137 6 13
1 74 GLU QB 158 no 60.0 95.0 0.033 0.035 0.002 3 1 no 0.112 0 0
1 74 GLU QG 149 no 60.0 66.0 0.087 0.132 0.045 4 1 no 0.802 0 4
1 75 GLU QB 48 yes 100.0 99.9 3.245 3.249 0.004 15 8 no 0.147 0 0
1 75 GLU QG 117 yes 85.0 93.0 0.727 0.782 0.055 7 1 no 0.732 0 1
1 76 VAL QG 20 no 70.0 43.3 8.611 19.886 11.274 21 5 yes 2.588 49 79
1 77 LEU QB 36 yes 100.0 90.1 1.842 2.045 0.203 17 9 no 0.021 0 0
1 77 LEU QD 26 yes 100.0 99.6 6.561 6.586 0.024 19 8 no 0.024 0 0
1 78 VAL QG 11 no 100.0 99.5 25.466 25.603 0.137 27 5 no 0.041 0 0
1 79 GLU QB 105 yes 100.0 85.1 1.359 1.596 0.237 8 2 no 0.019 0 0
1 79 GLU QG 56 no 30.0 9.5 0.093 0.971 0.878 13 2 no 0.786 0 7
1 80 CYS QB 33 yes 100.0 99.6 0.191 0.192 0.001 17 3 no 0.058 0 0
1 81 ARG QB 41 yes 100.0 87.3 0.245 0.281 0.036 16 6 no 0.437 0 0
1 81 ARG QD 127 no 60.0 76.8 0.250 0.326 0.076 6 2 yes 0.861 0 11
1 81 ARG QG 112 yes 100.0 100.0 2.255 2.255 0.000 7 0 no 0.009 0 0
1 82 VAL QG 17 no 100.0 100.0 8.890 8.890 0.000 22 1 no 0.032 0 0
1 83 ARG QB 88 no 95.0 96.7 0.223 0.231 0.008 10 6 no 0.252 0 0
1 83 ARG QD 95 no 65.0 44.7 0.503 1.124 0.621 9 5 yes 1.354 4 8
1 83 ARG QG 82 no 100.0 99.3 0.210 0.211 0.002 10 2 no 0.099 0 0
1 84 PHE QB 73 yes 100.0 78.4 1.865 2.377 0.512 11 2 yes 1.619 4 4
1 85 LEU QB 77 yes 100.0 100.0 0.195 0.195 0.000 11 4 no 0.000 0 0
1 85 LEU QD 3 no 100.0 100.0 24.846 24.850 0.005 35 12 no 0.112 0 0
1 86 SER QB 65 no 70.0 44.3 0.084 0.189 0.105 12 5 yes 1.365 1 1
1 87 PHE QB 72 no 100.0 100.0 0.136 0.136 0.000 11 2 no 0.010 0 0
1 88 MET QB 75 no 100.0 100.0 0.306 0.306 0.000 11 3 no 0.022 0 0
1 88 MET QG 83 no 100.0 99.8 2.057 2.061 0.003 10 3 no 0.105 0 0
1 89 GLY QA 67 no 100.0 99.9 0.390 0.390 0.000 12 7 no 0.048 0 0
1 90 VAL QG 13 no 100.0 100.0 32.580 32.581 0.000 26 6 no 0.036 0 0
1 91 GLY QA 102 no 100.0 100.0 0.297 0.297 0.000 8 1 no 0.022 0 0
1 92 LYS QB 139 no 100.0 98.5 0.013 0.013 0.000 5 1 no 0.129 0 0
1 92 LYS QD 162 no 70.0 33.8 0.020 0.060 0.040 2 0 no 0.538 0 1
1 92 LYS QE 159 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 92 LYS QG 104 no 100.0 100.0 0.013 0.013 0.000 8 2 no 0.223 0 0
1 93 ASP QB 61 yes 75.0 75.1 1.584 2.110 0.526 12 0 yes 1.808 5 6
1 94 VAL QG 27 no 100.0 100.0 2.197 2.197 0.000 18 5 no 0.058 0 0
1 95 HIS QB 80 yes 100.0 99.9 0.420 0.420 0.000 10 0 no 0.033 0 0
1 97 PHE QB 28 no 100.0 58.0 1.851 3.189 1.338 18 6 no 0.019 0 0
1 99 PHE QB 59 no 100.0 100.0 1.930 1.930 0.001 13 7 no 0.047 0 0
1 100 ILE QG 47 yes 100.0 100.0 5.606 5.606 0.000 15 5 no 0.013 0 0
1 101 MET QB 32 no 100.0 99.5 0.745 0.749 0.004 17 2 no 0.141 0 0
1 101 MET QG 45 yes 100.0 99.8 0.459 0.461 0.001 15 0 no 0.070 0 0
1 102 ASP QB 62 yes 100.0 95.7 4.470 4.672 0.202 12 1 no 0.014 0 0
1 105 ASN QB 148 no 55.0 58.9 0.205 0.347 0.143 4 1 yes 1.142 1 3
1 106 GLN QB 138 no 100.0 100.0 2.339 2.340 0.000 5 1 no 0.033 0 0
1 106 GLN QG 123 no 100.0 99.9 2.770 2.774 0.003 6 1 no 0.114 0 0
1 107 ARG QB 126 no 100.0 100.0 0.003 0.003 0.000 6 2 no 0.158 0 0
1 107 ARG QD 141 yes 75.0 95.8 0.155 0.161 0.007 5 2 no 0.289 0 0
1 107 ARG QG 116 no 95.0 73.6 0.977 1.327 0.350 7 1 yes 1.665 1 8
1 108 PHE QB 55 no 100.0 100.0 0.623 0.623 0.000 13 2 no 0.021 0 0
1 109 GLU QB 115 no 100.0 100.0 0.471 0.471 0.000 7 1 no 0.000 0 0
1 109 GLU QG 134 no 30.0 10.9 0.019 0.172 0.153 5 0 no 0.651 0 3
1 110 CYS QB 35 yes 100.0 37.7 1.013 2.688 1.675 17 7 no 0.013 0 0
1 111 HIS QB 38 yes 100.0 100.0 5.607 5.607 0.000 16 1 no 0.012 0 0
1 112 VAL QG 2 no 100.0 100.0 35.450 35.454 0.004 38 8 no 0.052 0 0
1 113 PHE QB 34 yes 100.0 100.0 2.737 2.737 0.000 17 6 no 0.019 0 0
1 114 TRP QB 30 yes 100.0 100.0 4.923 4.923 0.000 18 7 no 0.031 0 0
1 115 CYS QB 64 yes 100.0 100.0 0.752 0.752 0.000 12 3 no 0.000 0 0
1 116 GLU QB 146 yes 100.0 100.0 0.211 0.211 0.000 4 0 no 0.000 0 0
1 116 GLU QG 89 no 40.0 14.5 0.051 0.348 0.297 9 0 yes 1.170 3 9
1 117 PRO QB 171 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.062 0 0
1 117 PRO QD 161 yes 100.0 100.0 0.265 0.265 0.000 2 0 no 0.000 0 0
1 117 PRO QG 151 no 100.0 100.0 1.819 1.819 0.000 4 2 no 0.039 0 0
1 118 ASN QB 51 no 90.0 85.5 0.054 0.063 0.009 14 6 no 0.378 0 0
1 118 ASN QD 109 no 100.0 100.0 0.484 0.484 0.000 8 5 no 0.023 0 0
1 121 ASN QB 91 no 70.0 71.5 0.016 0.022 0.006 9 2 no 0.313 0 0
1 121 ASN QD 167 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.023 0 0
1 122 VAL QG 4 no 100.0 100.0 13.646 13.647 0.001 35 13 no 0.073 0 0
1 123 SER QB 54 yes 100.0 100.0 0.397 0.397 0.000 13 2 no 0.025 0 0
1 124 GLU QB 98 no 90.0 96.5 1.353 1.402 0.049 8 0 no 0.647 0 2
1 124 GLU QG 111 no 100.0 99.4 0.242 0.243 0.001 7 0 no 0.124 0 0
1 126 VAL QG 19 no 100.0 100.0 19.435 19.435 0.000 21 3 no 0.018 0 0
1 127 GLN QB 97 no 100.0 70.9 0.007 0.010 0.003 8 0 no 0.257 0 0
1 127 GLN QE 173 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.065 0 0
1 127 GLN QG 114 no 70.0 33.0 0.002 0.005 0.003 7 1 no 0.133 0 0
1 130 CYS QB 63 no 90.0 93.5 0.896 0.958 0.062 12 2 no 0.861 0 2
1 131 SER QB 145 no 55.0 68.3 0.491 0.719 0.228 4 0 yes 1.381 1 6
1 133 PRO QD 170 no 45.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
stop_
save_
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