Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618443 | 5kgq RC | 26025 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kgq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_Stereo_assign_list.Swap_count 52
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 54
_Stereo_assign_list.Deassign_percentage 30.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 87.820
_Stereo_assign_list.Total_e_high_states 822.244
_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 7 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 7 MET QG 123 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 8 VAL QG 29 no 90.0 81.3 6.303 7.750 1.447 20 7 yes 2.667 7 10
1 9 LYS QB 49 yes 95.0 87.8 6.347 7.230 0.883 15 8 yes 1.517 4 8
1 9 LYS QD 169 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.144 0 0
1 9 LYS QE 151 no 80.0 44.0 0.356 0.809 0.453 5 5 no 0.862 0 2
1 9 LYS QG 110 no 55.0 46.5 0.685 1.472 0.787 8 6 yes 1.257 6 19
1 10 ILE QG 21 yes 100.0 96.0 1.398 1.456 0.058 22 8 no 0.041 0 0
1 11 SER QB 165 no 70.0 95.5 0.062 0.065 0.003 3 1 no 0.243 0 0
1 12 HIS QB 74 yes 100.0 85.8 3.423 3.988 0.565 11 4 no 0.387 0 0
1 13 GLU QB 61 yes 85.0 66.9 4.202 6.284 2.082 13 8 yes 1.417 3 8
1 13 GLU QG 175 no 50.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 14 ASP QB 11 no 100.0 81.5 2.952 3.624 0.672 27 10 no 0.836 0 10
1 16 GLN QB 69 yes 95.0 93.8 2.444 2.606 0.161 12 7 no 0.409 0 0
1 16 GLN QE 62 yes 100.0 77.3 0.728 0.941 0.214 13 11 no 0.270 0 0
1 16 GLN QG 90 no 30.0 44.6 0.103 0.231 0.128 10 6 no 0.606 0 1
1 17 ARG QB 46 yes 85.0 9.4 0.128 1.355 1.227 16 11 yes 1.186 2 8
1 17 ARG QD 24 yes 100.0 93.0 7.781 8.363 0.582 21 10 yes 1.759 4 7
1 18 ILE QG 28 no 100.0 100.0 0.873 0.874 0.000 20 6 no 0.000 0 0
1 19 LYS QB 111 yes 75.0 45.6 0.775 1.697 0.923 7 1 yes 1.899 6 7
1 19 LYS QD 145 yes 90.0 80.4 0.323 0.402 0.079 5 2 no 0.771 0 3
1 19 LYS QE 162 no 50.0 46.9 0.882 1.881 0.999 4 4 yes 1.133 3 20
1 19 LYS QG 114 no 70.0 37.3 0.459 1.229 0.771 7 3 yes 1.497 11 18
1 22 PHE QB 97 yes 100.0 98.5 0.663 0.674 0.010 9 2 no 0.149 0 0
1 22 PHE QD 22 no 100.0 99.6 63.354 63.623 0.269 22 12 no 0.747 0 1
1 22 PHE QE 77 no 100.0 99.8 26.185 26.244 0.059 11 5 no 0.328 0 0
1 23 LEU QB 50 no 100.0 96.2 2.344 2.438 0.094 14 6 no 0.887 0 2
1 23 LEU QD 10 no 100.0 98.3 11.422 11.614 0.192 28 15 no 0.781 0 4
1 24 SER QB 108 no 55.0 25.3 0.131 0.517 0.386 8 4 yes 1.036 8 8
1 25 TYR QB 19 yes 100.0 81.4 6.853 8.419 1.567 23 15 no 0.819 0 6
1 25 TYR QD 85 no 100.0 100.0 9.769 9.769 0.000 10 4 no 0.000 0 0
1 25 TYR QE 174 no 100.0 99.6 7.667 7.694 0.027 3 3 no 0.208 0 0
1 27 GLN QB 83 yes 100.0 97.1 4.476 4.609 0.133 11 7 no 0.430 0 0
1 27 GLN QE 26 no 60.0 30.7 1.557 5.073 3.516 21 14 yes 1.620 10 29
1 27 GLN QG 76 no 60.0 82.8 0.646 0.781 0.134 11 5 yes 1.136 1 1
1 28 GLY QA 98 no 100.0 99.6 0.041 0.041 0.000 9 3 no 0.217 0 0
1 29 GLN QB 43 yes 100.0 80.8 2.817 3.487 0.670 17 9 no 0.405 0 0
1 29 GLN QE 84 yes 100.0 91.6 2.312 2.525 0.213 11 10 no 0.091 0 0
1 29 GLN QG 137 no 95.0 97.9 5.933 6.057 0.124 6 4 no 0.653 0 1
1 30 ASP QB 131 no 70.0 17.8 0.128 0.720 0.592 6 3 no 0.887 0 7
1 31 LYS QB 82 yes 100.0 93.3 4.775 5.121 0.345 11 7 no 0.091 0 0
1 31 LYS QD 72 yes 90.0 79.7 3.050 3.828 0.778 12 10 yes 1.465 1 3
1 31 LYS QE 105 no 65.0 43.1 0.679 1.576 0.897 9 9 yes 1.070 1 1
1 31 LYS QG 39 no 95.0 61.1 1.107 1.813 0.706 18 11 yes 1.227 6 14
1 32 VAL QG 1 no 100.0 95.3 15.814 16.588 0.774 54 27 no 0.486 0 0
1 34 GLU QB 107 yes 85.0 64.4 4.127 6.413 2.286 8 4 yes 2.802 10 10
1 34 GLU QG 160 no 30.0 83.9 0.040 0.048 0.008 4 2 no 0.284 0 0
1 36 MET QB 15 yes 95.0 95.3 4.756 4.993 0.237 25 12 yes 1.603 1 1
1 36 MET QG 42 yes 100.0 99.3 2.392 2.410 0.018 17 9 no 0.351 0 0
1 37 ILE QG 16 yes 100.0 89.3 1.710 1.914 0.204 24 11 no 0.399 0 0
1 38 ASP QB 31 yes 80.0 64.6 0.586 0.907 0.321 20 10 yes 1.035 1 4
1 39 GLN QB 81 no 100.0 99.8 0.837 0.840 0.002 11 7 no 0.175 0 0
1 39 GLN QE 20 no 60.0 75.9 1.671 2.202 0.531 23 16 no 0.777 0 22
1 39 GLN QG 70 no 55.0 84.8 1.678 1.978 0.300 12 8 yes 1.076 2 8
1 40 LEU QB 8 yes 100.0 94.0 6.397 6.805 0.408 32 19 no 0.740 0 3
1 40 LEU QD 3 no 100.0 86.3 28.000 32.428 4.428 42 28 no 0.774 0 14
1 41 ILE QG 14 no 100.0 85.7 3.573 4.168 0.595 26 13 no 0.201 0 0
1 42 CYS QB 127 no 35.0 47.0 0.479 1.021 0.541 6 1 yes 2.479 5 12
1 43 GLY QA 67 no 100.0 69.0 0.886 1.285 0.398 12 6 no 0.744 0 7
1 45 PHE QB 35 yes 100.0 89.8 4.718 5.251 0.534 19 12 no 0.565 0 1
1 45 PHE QD 60 no 100.0 96.0 7.843 8.168 0.325 13 7 no 0.168 0 0
1 45 PHE QE 94 no 100.0 100.0 16.416 16.416 0.000 10 7 no 0.391 0 0
1 46 PRO QB 122 yes 100.0 89.4 0.266 0.298 0.032 7 5 no 0.189 0 0
1 46 PRO QD 45 yes 80.0 61.0 0.607 0.997 0.389 16 11 yes 1.233 4 4
1 46 PRO QG 148 no 85.0 12.4 0.100 0.807 0.707 5 4 no 0.908 0 2
1 47 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LEU QB 30 yes 90.0 45.5 2.020 4.443 2.423 20 9 no 0.096 0 0
1 48 LEU QD 6 no 95.0 78.1 4.722 6.048 1.326 33 19 yes 1.380 3 5
1 49 SER QB 144 no 55.0 52.9 0.025 0.047 0.022 5 1 no 0.259 0 0
1 50 TRP QB 63 yes 100.0 94.5 1.605 1.698 0.093 12 1 no 0.311 0 0
1 51 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 51 GLU QG 59 no 50.0 99.7 0.071 0.071 0.000 13 7 no 0.062 0 0
1 52 GLN QB 159 no 100.0 100.0 0.009 0.009 0.000 4 2 no 0.212 0 0
1 52 GLN QE 109 yes 85.0 88.9 1.566 1.761 0.196 8 6 yes 1.322 1 4
1 52 GLN QG 178 no 20.0 98.2 0.108 0.110 0.002 2 1 no 0.149 0 0
1 53 LEU QB 33 yes 100.0 97.8 2.399 2.453 0.054 20 11 no 0.096 0 0
1 53 LEU QD 2 no 100.0 92.0 17.618 19.155 1.536 48 30 no 0.745 0 9
1 54 GLN QB 96 yes 100.0 99.1 2.481 2.504 0.023 9 1 no 0.150 0 0
1 54 GLN QE 130 no 90.0 76.4 0.049 0.064 0.015 6 3 no 0.343 0 0
1 54 GLN QG 113 yes 100.0 100.0 0.643 0.643 0.000 7 3 no 0.003 0 0
1 55 GLU QB 158 no 95.0 95.1 0.680 0.715 0.035 4 2 no 0.821 0 1
1 55 GLU QG 101 no 65.0 47.8 0.431 0.902 0.471 9 5 yes 1.228 11 18
1 56 LYS QB 5 yes 100.0 82.5 5.366 6.502 1.135 33 19 yes 1.716 3 3
1 56 LYS QD 150 no 25.0 64.7 0.240 0.371 0.131 5 5 no 0.352 0 0
1 56 LYS QE 149 no 70.0 11.9 0.033 0.281 0.247 5 5 yes 1.280 2 3
1 56 LYS QG 136 no 65.0 4.5 0.004 0.086 0.082 6 4 no 0.774 0 1
1 57 LYS QB 34 no 100.0 78.0 1.141 1.463 0.322 19 10 no 0.266 0 0
1 57 LYS QD 93 yes 75.0 64.1 1.290 2.014 0.723 10 7 yes 1.460 5 11
1 57 LYS QE 18 yes 85.0 56.5 2.260 4.001 1.741 23 15 yes 1.207 5 14
1 57 LYS QG 17 no 85.0 83.5 2.911 3.485 0.574 24 12 yes 1.507 3 3
1 58 LYS QB 121 no 60.0 36.5 0.519 1.421 0.902 7 5 yes 1.455 12 24
1 58 LYS QG 177 yes 75.0 56.8 0.129 0.227 0.098 2 1 no 0.735 0 4
1 59 GLY QA 153 yes 100.0 70.8 0.278 0.392 0.115 4 1 no 0.000 0 0
1 60 ARG QB 129 no 90.0 24.5 0.014 0.055 0.042 6 3 no 0.527 0 1
1 60 ARG QD 104 yes 80.0 55.2 0.598 1.084 0.486 9 7 yes 1.369 1 4
1 60 ARG QG 106 no 55.0 73.7 0.150 0.204 0.054 8 4 no 0.859 0 1
1 64 ASN QB 80 no 35.0 71.8 0.010 0.014 0.004 11 7 no 0.000 0 0
1 64 ASN QD 75 no 100.0 97.9 3.936 4.022 0.085 11 5 no 0.423 0 0
1 65 GLY QA 44 no 100.0 54.6 4.222 7.731 3.509 17 13 yes 1.289 1 2
1 66 TYR QB 12 yes 100.0 79.5 13.219 16.620 3.401 27 14 no 0.825 0 4
1 66 TYR QD 27 no 100.0 99.7 32.305 32.413 0.109 21 15 no 0.279 0 0
1 66 TYR QE 112 no 100.0 99.9 22.009 22.026 0.017 7 3 no 0.208 0 0
1 67 ASP QB 37 yes 85.0 65.1 2.661 4.090 1.429 18 9 yes 3.247 5 16
1 68 ARG QB 51 no 100.0 95.9 1.840 1.920 0.079 14 7 no 0.412 0 0
1 68 ARG QD 71 no 55.0 37.2 0.165 0.443 0.278 12 9 no 0.887 0 9
1 68 ARG QG 102 no 100.0 99.0 0.069 0.069 0.001 9 6 no 0.394 0 0
1 69 SER QB 157 no 70.0 31.5 0.026 0.082 0.056 4 2 no 0.000 0 0
1 71 PHE QB 48 yes 75.0 79.7 1.793 2.249 0.455 15 7 yes 1.346 5 5
1 71 PHE QD 40 no 100.0 100.0 18.440 18.444 0.004 18 12 no 0.120 0 0
1 71 PHE QE 142 no 100.0 100.0 6.570 6.572 0.001 6 5 no 0.072 0 0
1 72 PHE QB 36 no 100.0 81.1 3.210 3.959 0.750 18 9 yes 1.580 8 8
1 72 PHE QD 79 no 100.0 99.6 16.157 16.229 0.072 11 7 no 0.386 0 0
1 72 PHE QE 88 no 100.0 100.0 17.004 17.005 0.001 10 5 no 0.000 0 0
1 73 SER QB 126 no 80.0 80.2 0.078 0.097 0.019 6 1 no 0.616 0 5
1 74 LEU QB 64 yes 90.0 63.7 0.237 0.372 0.135 12 5 no 0.061 0 0
1 74 LEU QD 7 no 90.0 89.4 8.917 9.979 1.062 32 17 yes 2.171 7 10
1 75 VAL QG 4 no 100.0 98.0 16.479 16.822 0.342 41 18 no 0.955 0 11
1 77 SER QB 143 no 30.0 72.0 0.026 0.037 0.010 5 1 no 0.279 0 0
1 78 ASP QB 32 yes 100.0 99.7 2.267 2.274 0.007 20 11 no 0.124 0 0
1 79 GLU QB 68 yes 100.0 79.8 4.237 5.312 1.075 12 7 yes 1.691 8 11
1 79 GLU QG 78 no 65.0 53.6 4.299 8.026 3.727 11 6 yes 2.746 18 30
1 80 GLN QB 58 no 70.0 31.5 0.289 0.918 0.629 13 6 yes 0.779 0 21
1 80 GLN QE 38 no 75.0 64.1 0.803 1.252 0.450 18 10 yes 0.849 0 14
1 80 GLN QG 135 no 85.0 94.6 0.056 0.059 0.003 6 4 no 0.649 0 1
1 81 TYR QB 9 yes 100.0 99.8 2.725 2.731 0.006 29 18 no 0.193 0 0
1 81 TYR QD 41 no 100.0 99.8 31.423 31.490 0.067 17 9 no 0.275 0 0
1 81 TYR QE 23 no 100.0 99.8 30.971 31.032 0.061 21 10 no 0.300 0 0
1 82 VAL QG 13 no 85.0 82.2 17.692 21.532 3.840 26 13 yes 2.455 15 26
1 83 ARG QB 65 no 45.0 19.4 0.155 0.802 0.646 12 6 yes 1.032 1 11
1 83 ARG QD 147 no 70.0 52.7 1.877 3.560 1.683 5 4 yes 1.712 9 24
1 83 ARG QG 134 no 60.0 3.7 0.104 2.776 2.672 6 4 yes 1.357 17 26
1 84 PHE QB 89 no 100.0 96.6 5.052 5.231 0.179 10 6 no 0.162 0 0
1 84 PHE QD 53 no 100.0 99.9 24.027 24.043 0.016 14 10 no 0.320 0 0
1 84 PHE QE 95 no 100.0 100.0 12.099 12.099 0.000 10 9 no 0.000 0 0
1 85 ILE QG 99 no 100.0 99.8 0.148 0.148 0.000 9 4 no 0.060 0 0
1 87 GLN QB 100 no 70.0 76.0 0.803 1.056 0.253 9 5 yes 1.121 1 6
1 87 GLN QG 168 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 88 HIS QB 56 no 40.0 66.4 0.342 0.515 0.173 13 3 yes 1.123 7 14
1 89 PHE QB 57 yes 95.0 99.7 0.395 0.396 0.001 13 4 no 0.086 0 0
1 89 PHE QD 55 no 100.0 100.0 27.095 27.100 0.005 13 3 no 0.112 0 0
1 89 PHE QE 128 no 100.0 100.0 28.227 28.233 0.006 6 3 no 0.135 0 0
1 90 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 90 PRO QD 87 yes 100.0 99.7 2.676 2.685 0.008 10 5 no 0.143 0 0
1 90 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 CYS QB 25 no 80.0 58.8 5.523 9.399 3.876 21 12 yes 1.683 7 16
1 93 PRO QB 92 no 45.0 90.9 0.084 0.092 0.008 10 7 no 0.210 0 0
1 93 PRO QD 52 yes 100.0 99.4 1.491 1.501 0.009 14 8 no 0.166 0 0
1 93 PRO QG 117 yes 100.0 99.3 0.946 0.952 0.006 7 4 no 0.165 0 0
1 94 GLU QB 124 no 75.0 72.8 0.100 0.138 0.038 7 6 no 0.552 0 1
1 94 GLU QG 146 no 75.0 75.9 0.061 0.080 0.019 5 4 no 0.466 0 0
1 95 GLU QB 47 yes 80.0 39.7 0.196 0.495 0.299 16 14 yes 0.911 0 11
1 95 GLU QG 167 no 80.0 40.5 0.208 0.512 0.305 3 2 no 0.383 0 0
1 96 GLU QB 54 no 100.0 0.0 0.000 0.000 0.000 14 13 no 0.047 0 0
1 96 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 97 LYS QB 116 no 85.0 80.6 0.005 0.006 0.001 7 4 no 0.256 0 0
1 97 LYS QG 173 no 90.0 77.7 0.002 0.002 0.000 3 3 no 0.071 0 0
1 99 PRO QB 120 no 100.0 93.4 0.040 0.043 0.003 7 5 no 0.517 0 1
1 99 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 99 PRO QG 179 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 GLU QB 91 no 60.0 22.7 0.078 0.343 0.265 10 7 no 0.592 0 6
1 100 GLU QG 140 no 50.0 25.3 0.118 0.465 0.348 6 5 yes 1.164 1 6
1 101 ILE QG 73 no 75.0 43.3 0.241 0.557 0.316 11 4 no 0.919 0 6
1 102 ASP QB 86 yes 75.0 91.8 1.487 1.619 0.132 10 5 no 0.429 0 0
1 104 LEU QB 156 no 65.0 34.2 0.038 0.112 0.074 4 2 no 0.662 0 3
1 104 LEU QD 103 no 70.0 69.9 1.374 1.967 0.593 9 7 yes 1.778 4 8
1 105 GLU QB 115 no 60.0 12.2 0.292 2.393 2.102 7 4 yes 2.062 4 8
1 105 GLU QG 172 no 65.0 34.4 0.013 0.038 0.025 3 3 no 0.606 0 1
1 106 LEU QB 119 yes 85.0 68.8 1.463 2.126 0.663 7 5 no 0.606 0 1
1 106 LEU QD 155 no 55.0 39.4 0.182 0.462 0.280 4 2 yes 1.073 5 5
1 107 LYS QB 166 no 85.0 49.2 0.019 0.038 0.020 3 2 no 0.606 0 1
1 109 GLN QB 118 no 85.0 21.0 0.004 0.019 0.015 7 5 no 0.466 0 0
1 109 GLN QG 132 no 65.0 45.8 0.016 0.036 0.019 6 4 no 0.466 0 0
1 110 LYS QB 154 no 30.0 58.2 0.082 0.142 0.059 4 2 no 0.700 0 1
1 110 LYS QE 176 no 60.0 26.3 0.438 1.667 1.229 2 1 yes 1.395 2 3
1 110 LYS QG 164 no 90.0 7.0 0.002 0.028 0.026 3 1 no 0.453 0 0
1 111 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 112 PHE QB 139 no 60.0 34.6 0.597 1.726 1.129 6 5 yes 3.244 10 12
1 112 PHE QD 171 no 100.0 100.0 1.898 1.898 0.000 3 3 no 0.000 0 0
1 112 PHE QE 170 no 100.0 100.0 1.899 1.899 0.000 3 3 no 0.000 0 0
stop_
save_