NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548566 |
2lj4   |
17918 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 182
_Stereo_assign_list.Swap_count 54
_Stereo_assign_list.Swap_percentage 29.7
_Stereo_assign_list.Deassign_count 61
_Stereo_assign_list.Deassign_percentage 33.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 123.324
_Stereo_assign_list.Total_e_high_states 506.246
_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 1 MET QB 179 no 85.0 72.0 0.027 0.037 0.010 1 0 no 0.266 0 0
1 3 GLU QB 126 yes 85.0 61.8 3.985 6.449 2.464 5 3 yes 1.214 2 3
1 3 GLU QG 146 yes 80.0 70.6 4.183 5.925 1.742 4 3 yes 1.495 3 3
1 4 LYS QB 93 yes 100.0 90.9 3.375 3.713 0.338 7 3 yes 1.421 2 5
1 4 LYS QD 158 no 30.0 76.8 0.532 0.692 0.161 3 1 no 0.571 0 3
1 4 LYS QE 160 no 20.0 100.0 0.095 0.095 0.000 3 3 no 0.026 0 0
1 4 LYS QG 82 no 70.0 67.5 0.419 0.621 0.202 8 5 no 0.855 0 6
1 5 LEU QB 101 yes 100.0 100.0 0.217 0.217 0.000 6 0 no 0.000 0 0
1 5 LEU QD 77 no 75.0 1.3 0.046 3.671 3.625 8 3 yes 1.515 17 47
1 6 ARG QB 32 no 100.0 93.5 5.711 6.108 0.397 13 5 yes 0.906 0 11
1 6 ARG QD 110 yes 100.0 98.2 3.661 3.729 0.067 6 4 no 0.065 0 0
1 6 ARG QG 76 yes 100.0 100.0 0.102 0.102 0.000 8 3 no 0.000 0 0
1 6 ARG QH1 178 yes 100.0 69.4 3.372 4.857 1.486 1 0 yes 2.430 7 14
1 9 HIS QB 155 yes 100.0 100.0 0.196 0.196 0.000 3 0 no 0.000 0 0
1 10 LEU QB 17 no 100.0 99.3 1.987 2.001 0.014 16 7 no 0.121 0 0
1 10 LEU QD 4 yes 100.0 97.1 11.313 11.654 0.341 22 8 yes 0.682 0 19
1 11 LEU QB 21 no 85.0 8.2 0.057 0.688 0.631 15 4 yes 1.064 1 22
1 11 LEU QD 9 yes 100.0 90.4 20.644 22.839 2.195 18 9 no 0.454 0 0
1 12 VAL QG 16 no 100.0 95.6 12.059 12.611 0.552 16 7 yes 0.779 0 20
1 13 LYS QB 136 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.087 0 0
1 13 LYS QD 140 no 35.0 36.3 0.154 0.425 0.271 4 1 yes 1.519 5 5
1 13 LYS QE 171 yes 100.0 100.0 2.154 2.154 0.000 2 1 no 0.038 0 0
1 13 LYS QG 145 yes 100.0 86.5 1.432 1.657 0.224 4 3 no 0.351 0 0
1 14 PHE QB 22 no 100.0 46.3 0.329 0.711 0.382 15 5 yes 0.865 0 31
1 14 PHE QD 107 yes 100.0 90.9 4.277 4.703 0.426 6 2 no 0.000 0 0
1 14 PHE QE 182 yes 100.0 100.0 0.956 0.956 0.000 1 1 no 0.000 0 0
1 15 SER QB 100 yes 80.0 77.0 3.690 4.790 1.100 6 0 yes 1.909 7 12
1 16 GLY QA 154 no 100.0 100.0 0.098 0.098 0.000 3 0 no 0.355 0 0
1 17 SER QB 153 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.334 0 0
1 18 ARG QB 68 no 65.0 25.9 0.407 1.571 1.164 9 5 yes 0.956 0 18
1 18 ARG QD 96 no 100.0 100.0 0.094 0.094 0.000 7 7 no 0.487 0 0
1 18 ARG QG 157 no 65.0 68.2 0.105 0.155 0.049 3 1 no 0.456 0 0
1 19 ASN QB 81 no 45.0 6.3 0.221 3.535 3.313 8 5 yes 2.435 12 31
1 19 ASN QD 125 yes 100.0 67.6 0.941 1.392 0.452 5 3 no 0.046 0 0
1 20 PRO QB 86 no 70.0 86.5 1.368 1.581 0.213 7 0 yes 1.403 14 27
1 20 PRO QD 84 yes 80.0 19.7 0.563 2.864 2.301 8 6 yes 1.356 4 12
1 20 PRO QG 111 no 85.0 48.9 1.403 2.869 1.466 6 5 yes 1.966 7 18
1 21 VAL QG 20 no 100.0 90.7 12.833 14.151 1.318 15 2 no 0.160 0 0
1 22 SER QB 152 no 60.0 67.5 1.000 1.482 0.481 3 0 yes 1.607 12 12
1 23 ARG QB 58 no 85.0 78.8 0.082 0.104 0.022 9 0 no 0.395 0 0
1 23 ARG QD 156 no 65.0 27.0 0.056 0.207 0.151 3 1 no 0.773 0 6
1 23 ARG QG 131 no 65.0 72.9 1.923 2.637 0.715 5 4 yes 1.397 6 8
1 24 ARG QB 113 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.067 0 0
1 24 ARG QD 170 no 45.0 46.4 0.790 1.703 0.913 2 1 yes 1.744 9 18
1 24 ARG QG 147 no 60.0 81.4 0.006 0.007 0.001 4 4 no 0.000 0 0
1 26 GLY QA 104 yes 100.0 99.6 1.343 1.349 0.005 6 1 no 0.160 0 0
1 27 ASP QB 99 no 55.0 35.6 0.012 0.034 0.022 6 0 no 0.253 0 0
1 28 SER QB 59 no 55.0 61.2 0.169 0.276 0.107 9 1 no 0.745 0 10
1 31 ASP QB 112 no 40.0 6.0 0.006 0.106 0.099 5 0 no 0.498 0 0
1 32 VAL QG 2 yes 100.0 99.5 31.359 31.525 0.165 26 5 no 0.412 0 0
1 34 TYR QB 91 no 75.0 51.8 0.302 0.584 0.282 7 2 no 0.778 0 10
1 34 TYR QD 143 no 100.0 94.9 2.650 2.792 0.142 4 2 no 0.778 0 5
1 34 TYR QE 177 no 25.0 100.0 0.113 0.113 0.000 1 0 no 0.024 0 0
1 35 GLU QB 54 no 100.0 99.7 0.095 0.095 0.000 10 3 no 0.311 0 0
1 35 GLU QG 75 no 100.0 99.0 0.068 0.068 0.001 8 3 no 0.022 0 0
1 36 ASP QB 36 no 100.0 97.9 0.116 0.118 0.002 12 2 no 0.195 0 0
1 38 ILE QG 44 no 100.0 100.0 0.587 0.587 0.000 11 4 no 0.019 0 0
1 39 LYS QB 43 no 25.0 81.1 0.437 0.539 0.102 11 4 no 0.495 0 0
1 39 LYS QD 173 no 50.0 57.6 0.002 0.004 0.002 2 2 no 0.000 0 0
1 39 LYS QE 130 no 45.0 14.2 0.269 1.894 1.624 5 4 yes 1.610 5 7
1 39 LYS QG 109 no 90.0 48.2 0.274 0.569 0.294 6 4 yes 1.321 1 9
1 40 GLU QB 53 yes 100.0 87.6 0.213 0.243 0.030 10 3 no 0.274 0 0
1 40 GLU QG 52 yes 100.0 99.0 0.906 0.915 0.009 10 3 no 0.162 0 0
1 41 LEU QB 51 yes 100.0 63.2 1.746 2.764 1.018 10 3 no 0.042 0 0
1 41 LEU QD 19 no 100.0 58.1 3.036 5.229 2.194 16 12 yes 1.109 8 34
1 42 GLN QB 31 no 100.0 100.0 3.057 3.057 0.000 13 5 no 0.039 0 0
1 42 GLN QE 55 yes 100.0 62.3 4.270 6.857 2.587 10 4 yes 1.959 16 40
1 42 GLN QG 13 no 100.0 88.0 0.809 0.919 0.110 17 9 no 0.340 0 0
1 43 LYS QB 39 no 100.0 98.5 0.157 0.159 0.002 12 6 no 0.000 0 0
1 43 LYS QD 129 yes 100.0 95.2 3.944 4.142 0.199 5 4 yes 1.121 1 6
1 43 LYS QE 124 no 50.0 3.1 0.048 1.545 1.497 5 3 yes 2.146 9 15
1 43 LYS QG 128 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 44 TRP QB 106 yes 100.0 100.0 1.121 1.121 0.000 6 2 no 0.002 0 0
1 45 SER QB 169 no 75.0 44.2 0.654 1.481 0.827 2 1 yes 1.635 5 5
1 46 GLN QB 12 no 100.0 86.7 7.889 9.102 1.213 17 7 no 0.185 0 0
1 46 GLN QE 122 no 100.0 100.0 2.125 2.126 0.000 5 2 no 0.059 0 0
1 46 GLN QG 92 no 100.0 97.5 0.109 0.112 0.003 7 3 no 0.108 0 0
1 47 ARG QB 10 no 100.0 67.8 2.651 3.911 1.260 18 12 no 0.083 0 0
1 47 ARG QD 85 no 100.0 99.8 1.117 1.119 0.003 8 8 no 0.060 0 0
1 47 ARG QG 41 yes 100.0 100.0 3.911 3.911 0.000 12 9 no 0.057 0 0
1 47 ARG QH1 172 yes 100.0 100.0 2.598 2.599 0.001 2 2 no 0.000 0 0
1 48 ILE QG 121 no 45.0 100.0 0.003 0.003 0.000 5 2 no 0.000 0 0
1 50 SER QB 120 no 100.0 100.0 0.633 0.633 0.000 5 2 no 0.000 0 0
1 51 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 52 GLU QB 74 no 95.0 76.5 1.463 1.913 0.450 8 3 no 0.898 0 1
1 52 GLU QG 151 no 100.0 98.1 0.090 0.091 0.002 3 0 no 0.158 0 0
1 53 VAL QG 8 no 100.0 53.9 5.182 9.619 4.437 18 9 yes 1.621 20 38
1 54 SER QB 98 no 25.0 25.9 0.034 0.129 0.096 6 0 no 0.356 0 0
1 55 PHE QB 73 no 100.0 66.8 1.020 1.527 0.508 8 3 yes 0.847 0 16
1 55 PHE QD 61 no 100.0 99.3 2.008 2.023 0.015 9 2 no 0.307 0 0
1 55 PHE QE 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLU QB 119 yes 100.0 99.8 0.102 0.102 0.000 5 2 no 0.018 0 0
1 56 GLU QG 105 no 25.0 81.7 0.041 0.050 0.009 6 2 no 0.707 0 2
1 57 GLU QB 103 no 100.0 92.2 1.548 1.680 0.132 6 1 no 0.005 0 0
1 57 GLU QG 135 no 55.0 33.9 0.816 2.405 1.589 4 0 yes 1.719 20 36
1 60 SER QB 80 no 75.0 44.8 0.620 1.385 0.765 8 5 yes 1.426 5 5
1 61 GLN QB 15 yes 100.0 53.2 2.700 5.076 2.376 16 7 no 0.488 0 0
1 61 GLN QE 83 yes 100.0 99.9 2.521 2.523 0.002 8 6 no 0.123 0 0
1 61 GLN QG 27 yes 100.0 80.4 2.887 3.590 0.703 14 9 yes 1.646 5 5
1 62 ARG QB 50 yes 100.0 93.3 1.703 1.826 0.123 10 3 no 0.135 0 0
1 62 ARG QD 57 yes 100.0 83.7 2.678 3.198 0.520 10 6 yes 1.196 6 9
1 62 ARG QG 72 no 100.0 98.9 3.604 3.643 0.039 8 3 no 0.114 0 0
1 62 ARG QH1 167 yes 100.0 100.0 0.294 0.294 0.000 2 0 no 0.000 0 0
1 63 SER QB 29 no 80.0 79.5 1.076 1.353 0.277 13 1 yes 0.735 0 10
1 64 ASP QB 90 no 65.0 32.1 0.252 0.784 0.532 7 2 yes 1.276 7 7
1 65 CYS QB 24 no 85.0 71.9 0.883 1.228 0.345 14 6 yes 1.069 1 4
1 66 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 SER QB 67 yes 95.0 49.3 2.313 4.687 2.375 9 5 yes 1.646 13 13
1 68 TYR QB 14 no 100.0 87.6 5.456 6.230 0.774 16 5 yes 1.624 7 11
1 68 TYR QD 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 TYR QE 166 no 95.0 96.5 7.457 7.723 0.267 2 0 yes 2.309 1 1
1 70 SER QB 165 no 100.0 100.0 0.025 0.025 0.000 2 0 no 0.416 0 0
1 71 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLY QA 42 no 100.0 85.3 4.530 5.307 0.778 11 3 no 0.595 0 6
1 73 ASP QB 116 no 60.0 14.8 0.209 1.415 1.206 5 1 yes 1.659 8 14
1 74 LEU QB 35 no 100.0 90.6 0.252 0.278 0.026 12 2 no 0.214 0 0
1 74 LEU QD 6 yes 90.0 8.1 0.686 8.470 7.784 19 6 yes 1.955 39 57
1 75 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 PHE QB 150 no 65.0 82.6 0.142 0.172 0.030 3 0 no 0.584 0 5
1 77 PHE QB 102 no 70.0 64.1 0.354 0.551 0.198 6 1 no 0.820 0 6
1 77 PHE QD 138 no 100.0 75.3 0.607 0.806 0.199 4 1 no 0.820 0 6
1 77 PHE QE 115 no 100.0 100.0 7.018 7.020 0.002 5 1 no 0.115 0 0
1 78 SER QB 89 no 70.0 68.4 8.517 12.451 3.933 7 2 yes 3.057 29 32
1 79 SER QB 142 no 70.0 99.4 0.064 0.065 0.000 4 2 no 0.055 0 0
1 80 GLY QA 137 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.055 0 0
1 81 GLU QB 149 no 45.0 70.8 0.165 0.233 0.068 3 0 no 0.870 0 2
1 81 GLU QG 164 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 82 MET QB 163 no 100.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 82 MET QG 127 yes 100.0 55.6 6.161 11.075 4.913 5 4 yes 1.926 9 19
1 83 MET QB 34 no 100.0 88.1 3.871 4.395 0.525 13 10 no 0.119 0 0
1 83 MET QG 141 no 90.0 57.7 0.123 0.212 0.090 4 2 no 0.988 0 2
1 84 LYS QB 181 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 85 PRO QB 46 yes 100.0 85.4 3.268 3.826 0.558 11 5 no 0.739 0 6
1 85 PRO QD 40 no 100.0 99.9 4.290 4.296 0.006 12 9 no 0.119 0 0
1 85 PRO QG 108 no 100.0 100.0 0.042 0.042 0.000 6 4 no 0.000 0 0
1 86 PHE QB 49 no 100.0 100.0 0.824 0.824 0.000 10 3 no 0.015 0 0
1 86 PHE QD 168 no 100.0 100.0 0.037 0.037 0.000 2 1 no 0.000 0 0
1 87 GLU QB 71 yes 100.0 99.4 1.198 1.205 0.007 8 3 no 0.092 0 0
1 87 GLU QG 64 no 70.0 16.2 0.859 5.310 4.451 9 4 yes 2.655 42 52
1 88 ASP QB 148 no 90.0 36.6 0.044 0.122 0.077 3 0 no 0.416 0 0
1 90 VAL QG 3 yes 100.0 69.3 18.199 26.252 8.054 26 9 yes 1.861 40 46
1 91 ARG QB 60 no 45.0 55.2 0.207 0.375 0.168 9 2 yes 1.324 1 9
1 91 ARG QD 144 no 40.0 15.2 0.102 0.671 0.569 4 3 no 0.942 0 8
1 91 ARG QG 180 no 95.0 100.0 0.010 0.010 0.000 1 1 no 0.000 0 0
1 91 ARG QH1 174 no 100.0 100.0 0.074 0.074 0.000 1 0 no 0.287 0 0
1 93 LEU QB 18 no 100.0 98.3 4.109 4.181 0.072 16 9 no 0.117 0 0
1 93 LEU QD 5 no 100.0 82.9 6.325 7.630 1.304 22 9 yes 1.156 3 32
1 94 LYS QB 56 no 100.0 98.3 0.561 0.571 0.010 10 5 no 0.374 0 0
1 94 LYS QD 159 no 35.0 72.0 0.058 0.081 0.023 3 2 no 0.771 0 3
1 94 LYS QE 123 no 50.0 34.4 0.095 0.277 0.181 5 3 yes 1.293 2 7
1 94 LYS QG 162 yes 80.0 93.7 0.219 0.233 0.015 2 0 no 0.308 0 0
1 95 ILE QG 48 yes 80.0 18.1 0.305 1.681 1.376 10 2 yes 2.434 8 17
1 96 GLY QA 114 yes 100.0 100.0 0.370 0.370 0.000 5 1 no 0.000 0 0
1 97 ASP QB 26 no 100.0 94.9 3.093 3.260 0.166 14 7 no 0.584 0 1
1 98 ILE QG 45 yes 100.0 80.8 4.550 5.633 1.082 11 5 yes 1.238 13 20
1 99 SER QB 94 no 75.0 66.0 0.734 1.112 0.378 7 4 yes 1.056 2 7
1 100 PRO QB 66 no 100.0 85.8 0.287 0.335 0.047 9 5 no 0.607 0 2
1 100 PRO QD 47 yes 100.0 86.5 1.971 2.278 0.307 11 7 yes 1.205 4 5
1 100 PRO QG 95 yes 100.0 100.0 0.127 0.127 0.000 7 6 no 0.000 0 0
1 101 ILE QG 63 yes 100.0 74.1 2.260 3.049 0.789 9 4 yes 1.092 3 20
1 102 VAL QG 7 no 75.0 46.8 4.707 10.055 5.349 18 4 yes 3.160 17 35
1 103 GLN QB 62 no 100.0 99.7 0.451 0.452 0.001 9 3 no 0.033 0 0
1 103 GLN QE 88 yes 100.0 96.5 0.157 0.162 0.006 7 2 no 0.128 0 0
1 103 GLN QG 65 yes 100.0 100.0 0.428 0.428 0.000 9 5 no 0.020 0 0
1 105 ASP QB 118 no 95.0 86.8 0.051 0.059 0.008 5 2 no 0.487 0 0
1 106 SER QB 117 no 95.0 99.6 2.282 2.291 0.009 5 2 no 0.309 0 0
1 107 GLY QA 87 yes 100.0 100.0 0.755 0.755 0.000 7 2 no 0.000 0 0
1 108 LEU QB 38 no 100.0 61.8 1.578 2.552 0.974 12 6 no 0.206 0 0
1 108 LEU QD 1 yes 100.0 90.9 17.874 19.665 1.791 27 13 yes 0.740 0 38
1 109 HIS QB 97 no 100.0 98.4 1.500 1.524 0.024 6 0 no 0.187 0 0
1 110 ILE QG 30 yes 100.0 69.5 2.947 4.240 1.294 13 5 yes 1.812 5 23
1 111 ILE QG 70 no 100.0 100.0 2.429 2.429 0.000 8 2 no 0.001 0 0
1 112 LYS QB 79 no 100.0 99.9 0.180 0.180 0.000 8 5 no 0.028 0 0
1 112 LYS QD 28 no 100.0 92.9 6.662 7.172 0.510 14 10 yes 0.933 0 16
1 112 LYS QE 69 no 95.0 90.3 4.121 4.562 0.441 9 7 no 0.750 0 2
1 112 LYS QG 78 yes 100.0 96.8 1.270 1.312 0.042 8 4 no 0.750 0 1
1 113 ARG QB 23 no 100.0 100.0 4.074 4.075 0.001 15 7 no 0.070 0 0
1 113 ARG QD 37 no 45.0 9.8 0.464 4.707 4.243 12 4 yes 2.690 19 26
1 113 ARG QG 11 yes 100.0 71.6 3.958 5.530 1.572 17 5 yes 1.787 7 35
1 113 ARG QH1 161 no 55.0 14.9 0.914 6.119 5.205 2 0 yes 3.563 10 15
1 114 LEU QB 33 no 100.0 68.6 6.675 9.724 3.049 13 6 yes 0.941 0 29
1 114 LEU QD 25 no 30.0 24.2 0.029 0.118 0.090 14 7 no 0.396 0 0
stop_
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