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 |
|
|
654579 |
7a2d   |
34552 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7a2d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 181
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 9.9
_Stereo_assign_list.Deassign_count 121
_Stereo_assign_list.Deassign_percentage 66.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17184.029
_Stereo_assign_list.Total_e_high_states 18306.023
_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 5 VAL QG 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QB 148 no 100.0 0.0 0.000 2433.334 2433.334 4 2 yes 42.778 40 40
1 14 LYS QD 174 no 100.0 0.0 0.000 0.669 0.669 2 0 yes 1.620 5 12
1 18 ASP QB 43 no 100.0 0.0 0.000 771.397 771.397 14 6 yes 23.069 143 165
1 19 PRO QB 139 no 100.0 85.0 0.527 0.621 0.093 4 0 no 0.458 0 0
1 19 PRO QD 61 no 100.0 0.6 4.469 771.541 767.072 11 2 yes 24.055 60 76
1 19 PRO QG 173 no 100.0 88.1 2.356 2.675 0.319 2 0 yes 1.371 3 4
1 20 ARG QB 172 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.317 0 0
1 20 ARG QD 171 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.375 0 0
1 20 ARG QG 170 no 0.0 0.0 0.000 1.206 1.206 2 0 yes 1.378 12 22
1 21 SER QB 33 no 80.0 4.8 11.638 240.494 228.855 16 4 yes 10.277 227 257
1 22 VAL QG 123 no 65.0 0.5 0.184 33.486 33.302 5 0 yes 5.969 39 45
1 25 GLN QB 124 yes 80.0 8.9 4.440 50.005 45.565 5 1 yes 8.529 34 46
1 25 GLN QE 76 no 70.0 8.5 18.728 220.647 201.919 9 2 yes 12.303 88 98
1 27 ASP QB 27 no 100.0 62.5 3.076 4.919 1.843 17 1 yes 1.586 13 37
1 28 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLY QA 45 no 100.0 99.3 2.380 2.396 0.016 14 8 no 0.126 0 0
1 31 LEU QB 93 no 85.0 20.4 0.997 4.890 3.892 7 0 yes 2.695 29 52
1 32 GLU QB 25 no 100.0 77.2 4.001 5.182 1.181 18 8 no 0.878 0 11
1 32 GLU QG 24 no 95.0 74.0 3.794 5.125 1.331 18 7 no 0.964 0 7
1 33 VAL QG 18 no 100.0 57.3 16.085 28.094 12.010 20 10 yes 2.015 32 45
1 34 ARG QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QD 84 no 100.0 0.0 0.000 7.762 7.762 8 2 yes 3.065 35 41
1 35 VAL QG 106 no 100.0 0.0 0.000 0.215 0.215 6 0 yes 1.054 2 5
1 36 ASN QB 15 no 45.0 2.4 0.027 1.105 1.078 20 7 no 0.699 0 1
1 36 ASN QD 7 no 100.0 33.5 23.079 68.986 45.907 25 10 yes 3.048 233 307
1 37 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QB 83 yes 100.0 99.7 2.330 2.338 0.008 8 0 no 0.271 0 0
1 39 LEU QD 58 no 40.0 8.6 2.729 31.717 28.989 11 0 yes 5.049 98 136
1 41 LYS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LYS QD 167 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.347 0 0
1 41 LYS QG 166 no 0.0 0.0 0.000 1.601 1.601 2 0 yes 1.264 17 29
1 42 ASP QB 105 no 25.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 43 GLU QB 152 no 100.0 99.7 1.606 1.611 0.005 3 1 no 0.120 0 0
1 43 GLU QG 19 no 100.0 20.7 5.342 25.753 20.412 20 12 yes 3.513 82 119
1 44 GLN QB 71 yes 100.0 53.4 3.846 7.201 3.355 10 4 yes 1.942 14 53
1 44 GLN QE 46 no 100.0 12.0 11.503 95.679 84.176 14 11 yes 5.649 148 179
1 44 GLN QG 10 yes 80.0 4.2 2.816 67.472 64.656 23 15 yes 4.790 150 164
1 45 ILE QG 89 no 100.0 93.8 4.098 4.367 0.270 8 4 no 0.548 0 1
1 46 LYS QB 147 no 95.0 22.3 5.383 24.107 18.724 4 2 yes 2.790 59 80
1 46 LYS QD 104 no 100.0 0.0 0.000 2.361 2.361 6 0 yes 1.828 20 21
1 46 LYS QE 103 no 100.0 0.0 0.000 2.810 2.810 6 0 yes 2.136 18 26
1 46 LYS QG 56 no 100.0 55.9 3.934 7.034 3.101 12 3 yes 1.639 24 61
1 47 LYS QB 122 yes 100.0 94.1 0.514 0.546 0.032 5 0 no 0.728 0 1
1 47 LYS QD 36 no 55.0 0.2 0.108 55.211 55.103 16 7 yes 5.511 108 143
1 47 LYS QE 73 no 50.0 1.4 0.441 30.945 30.504 10 7 yes 3.391 67 87
1 47 LYS QG 40 yes 100.0 41.0 13.499 32.931 19.432 15 8 yes 2.464 93 132
1 48 GLU QB 121 no 100.0 98.4 1.125 1.144 0.019 5 0 no 0.297 0 0
1 48 GLU QG 74 no 95.0 0.0 0.000 29.030 29.030 10 8 yes 4.731 39 40
1 51 ILE QG 102 no 100.0 98.5 2.090 2.123 0.033 6 0 no 0.395 0 0
1 52 ASN QB 88 no 100.0 0.0 0.000 0.270 0.270 8 4 no 0.295 0 0
1 53 VAL QG 3 no 75.0 20.2 2.375 11.744 9.369 28 11 yes 2.214 72 136
1 56 TYR QB 63 no 100.0 86.2 1.928 2.238 0.309 11 6 no 0.528 0 3
1 56 TYR QD 28 no 70.0 10.4 2.965 28.410 25.446 17 4 yes 3.698 129 164
1 56 TYR QE 6 yes 90.0 47.4 28.014 59.157 31.143 27 14 yes 3.311 176 261
1 57 GLN QB 55 no 80.0 6.4 14.961 234.928 219.967 13 9 yes 13.869 59 66
1 57 GLN QE 26 yes 75.0 6.7 2.304 34.153 31.849 18 9 yes 3.775 128 193
1 57 GLN QG 87 no 75.0 0.0 0.000 2.514 2.514 8 4 yes 1.610 14 24
1 58 GLY QA 118 no 100.0 0.0 0.000 42.384 42.384 6 6 yes 4.653 61 66
1 59 LYS QB 107 no 100.0 0.0 0.000 9.713 9.713 6 2 no 0.643 0 8
1 59 LYS QD 72 no 25.0 0.0 0.000 92.867 92.867 10 6 yes 6.675 68 68
1 59 LYS QE 146 no 100.0 0.0 0.000 8.591 8.591 4 2 no 0.000 0 0
1 59 LYS QG 145 no 0.0 0.0 0.000 24.633 24.633 4 2 yes 1.210 1 11
1 60 VAL QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 164 no 100.0 0.0 0.000 0.255 0.255 2 0 no 0.821 0 9
1 61 LEU QD 101 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.721 0 2
1 62 LEU QD 100 no 0.0 0.0 0.000 0.481 0.481 6 0 yes 0.872 0 17
1 63 VAL QG 42 no 90.0 0.0 0.000 2.115 2.115 14 4 yes 1.631 16 42
1 64 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 PRO QB 70 no 100.0 23.9 19.785 82.792 63.007 10 4 yes 6.025 136 174
1 67 PRO QD 31 no 95.0 14.0 7.876 56.280 48.404 16 1 yes 4.315 140 152
1 68 ASN QB 51 yes 100.0 56.8 1.707 3.004 1.297 13 3 yes 0.939 0 39
1 68 ASN QD 4 yes 100.0 25.9 15.844 61.121 45.277 28 12 yes 3.877 245 367
1 70 GLU QB 120 no 95.0 51.1 0.577 1.129 0.552 5 0 yes 0.802 0 20
1 70 GLU QG 39 no 100.0 51.4 8.821 17.174 8.353 15 8 yes 1.871 39 70
1 71 LEU QB 53 no 80.0 5.5 0.793 14.536 13.744 13 5 yes 3.693 57 61
1 71 LEU QD 47 no 80.0 0.0 0.000 11.127 11.127 14 12 yes 3.185 28 62
1 74 ARG QD 62 no 100.0 69.1 3.161 4.572 1.411 11 3 yes 1.255 8 37
1 74 ARG QG 108 no 65.0 10.4 0.233 2.243 2.011 6 3 yes 1.240 20 22
1 76 LYS QB 92 no 95.0 85.6 2.030 2.372 0.342 7 0 yes 1.620 2 6
1 77 GLN QB 82 no 95.0 79.2 2.837 3.580 0.743 8 0 yes 2.039 3 15
1 77 GLN QE 77 no 90.0 31.5 1.869 5.940 4.071 9 3 yes 2.766 16 48
1 77 GLN QG 2 no 100.0 54.2 3.307 6.106 2.799 29 4 yes 1.867 15 62
1 80 MET QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 MET QG 99 no 0.0 0.0 0.000 1438.724 1438.724 6 0 yes 31.874 80 80
1 81 GLY QA 98 yes 90.0 22.0 0.278 1.266 0.988 6 0 yes 1.356 8 19
1 82 VAL QG 135 no 100.0 0.0 0.000 8.459 8.459 4 0 yes 2.906 39 40
1 83 ASP QB 32 no 100.0 7.4 0.406 5.473 5.067 16 3 yes 2.816 32 51
1 84 GLY QA 50 yes 80.0 22.3 3.934 17.651 13.717 13 2 yes 3.429 32 49
1 86 ASN QB 5 no 70.0 3.5 63.402 1830.607 1767.205 28 13 yes 32.617 225 256
1 86 ASN QD 35 no 60.0 4.2 5.406 127.820 122.415 16 7 yes 8.553 187 206
1 87 GLU QB 117 no 95.0 0.0 0.000 1.499 1.499 6 4 no 0.673 0 5
1 87 GLU QG 90 no 100.0 0.0 0.000 1239.312 1239.312 8 6 yes 39.439 40 40
1 88 VAL QG 134 no 90.0 0.0 0.000 7.570 7.570 4 0 yes 4.278 33 52
1 89 TYR QD 75 no 70.0 62.5 22.147 35.432 13.284 9 2 yes 3.746 100 112
1 89 TYR QE 22 no 70.0 47.0 59.488 126.538 67.050 19 10 yes 5.246 257 280
1 90 ASN QB 133 no 0.0 0.0 0.000 2.871 2.871 4 0 yes 2.029 24 37
1 93 ARG QD 162 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.486 0 0
1 93 ARG QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLN QB 160 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.541 0 1
1 94 GLN QE 91 no 90.0 37.1 5.032 13.562 8.529 7 0 yes 4.119 32 54
1 94 GLN QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLY QA 116 no 0.0 0.0 0.000 0.159 0.159 6 4 yes 1.270 1 4
1 96 GLN QG 150 no 100.0 0.0 0.000 0.159 0.159 4 4 no 0.000 0 0
1 99 GLY QA 52 yes 95.0 47.2 1.238 2.625 1.387 13 4 yes 1.308 6 33
1 100 LEU QB 151 yes 80.0 75.4 0.221 0.293 0.072 3 0 no 0.618 0 3
1 100 LEU QD 125 no 65.0 38.8 2.037 5.246 3.209 5 2 yes 2.568 15 26
1 102 GLU QB 144 no 95.0 0.0 0.000 6.213 6.213 4 2 yes 2.697 30 34
1 102 GLU QG 13 no 50.0 7.3 0.479 6.524 6.045 20 3 yes 2.262 46 89
1 105 ASN QB 14 no 90.0 62.3 4.591 7.372 2.782 20 4 yes 1.431 5 40
1 105 ASN QD 66 no 70.0 18.6 3.873 20.870 16.997 10 0 yes 4.837 68 99
1 106 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.089 0 0
1 108 TRP QB 48 no 95.0 62.6 1.966 3.141 1.175 13 1 yes 1.191 5 29
1 112 LYS QB 80 no 0.0 0.0 0.000 4.111 4.111 8 0 yes 2.034 26 35
1 112 LYS QD 119 no 90.0 0.3 0.000 0.136 0.136 5 0 no 0.635 0 5
1 112 LYS QE 79 no 95.0 0.0 0.000 1.059 1.059 8 0 yes 1.419 5 25
1 113 VAL QG 65 no 100.0 0.0 0.000 1.454 1.454 10 0 yes 1.503 13 20
1 114 ARG QD 49 no 50.0 14.6 1.785 12.226 10.441 13 2 yes 3.797 69 109
1 115 SER QB 179 no 0.0 0.0 0.000 5.744 5.744 2 2 yes 1.354 3 12
1 116 GLN QB 69 no 100.0 72.4 1.373 1.896 0.523 10 2 yes 0.830 0 14
1 116 GLN QE 11 no 100.0 25.2 13.042 51.678 38.635 22 6 yes 3.454 215 259
1 116 GLN QG 9 no 100.0 30.8 8.925 28.959 20.034 23 6 yes 4.258 76 98
1 117 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QD 97 no 100.0 0.0 0.000 0.169 0.169 6 0 no 0.877 0 7
1 118 LEU QB 115 no 80.0 0.0 0.000 8.692 8.692 6 4 yes 1.871 8 18
1 118 LEU QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 121 ASP QB 60 yes 80.0 21.9 2.201 10.066 7.865 11 2 yes 3.761 38 53
1 122 LEU QB 94 yes 80.0 61.8 2.986 4.831 1.845 7 2 yes 2.360 11 24
1 122 LEU QD 143 no 0.0 0.0 0.000 0.530 0.530 4 2 no 0.332 0 0
1 123 VAL QG 68 no 10.0 0.0 0.000 5.220 5.220 10 2 yes 2.130 37 48
1 125 SER QB 114 no 5.0 0.0 0.000 15.799 15.799 6 4 yes 4.316 61 79
1 126 SER QB 156 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.136 0 0
1 127 ASN QB 86 no 85.0 0.0 0.000 14.707 14.707 8 4 yes 2.955 56 68
1 127 ASN QD 17 no 10.0 0.0 0.000 83.786 83.786 20 10 yes 7.283 191 252
1 128 VAL QG 64 yes 95.0 22.8 0.567 2.487 1.920 11 7 no 0.789 0 1
1 129 LYS QB 34 yes 85.0 13.0 9.972 76.938 66.966 16 7 yes 7.374 61 82
1 129 LYS QD 178 no 100.0 0.0 0.000 52.418 52.418 2 2 yes 4.546 37 38
1 129 LYS QE 142 no 100.0 0.0 0.000 76.642 76.642 4 2 yes 6.480 46 49
1 129 LYS QG 113 no 95.0 0.0 0.000 121.295 121.295 6 4 yes 6.896 73 76
1 130 VAL QG 67 no 100.0 0.0 0.000 1.315 1.315 10 2 yes 1.123 3 11
1 134 ASN QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 135 GLY QA 16 no 100.0 19.2 2.190 11.415 9.225 20 8 yes 3.606 46 82
1 137 VAL QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 PHE QD 54 no 70.0 36.6 98.872 270.315 171.442 13 9 yes 10.182 226 239
1 138 PHE QE 29 no 65.0 15.3 56.769 370.680 313.911 17 9 yes 9.628 269 284
1 139 LEU QD 20 no 65.0 6.0 1.760 29.504 27.744 19 3 yes 5.055 102 162
1 140 MET QB 141 no 100.0 0.0 0.000 24.577 24.577 4 2 yes 4.571 21 23
1 140 MET QG 112 no 0.0 0.0 0.000 17.731 17.731 6 4 yes 4.295 17 22
1 141 GLY QA 12 no 70.0 19.4 3.687 19.019 15.332 22 11 yes 4.657 72 105
1 142 LEU QB 30 no 100.0 30.9 21.971 71.162 49.192 17 10 yes 5.765 109 146
1 142 LEU QD 44 no 20.0 0.0 0.000 23.894 23.894 14 8 yes 4.859 32 55
1 143 VAL QG 1 no 100.0 96.8 51.065 52.755 1.691 67 21 yes 1.416 11 30
1 145 GLU QB 140 no 100.0 92.8 1.940 2.091 0.151 4 2 no 0.720 0 2
1 145 GLU QG 21 no 60.0 4.9 4.278 86.485 82.207 19 4 yes 6.561 125 144
1 146 ARG QB 154 no 100.0 0.0 0.000 0.289 0.289 2 0 yes 1.128 2 8
1 146 ARG QD 131 no 100.0 0.0 0.000 2.631 2.631 4 0 yes 2.690 17 30
1 147 GLU QB 37 no 60.0 35.7 0.244 0.684 0.440 15 4 yes 1.188 2 12
1 147 GLU QG 57 no 100.0 0.0 0.000 1.071 1.071 12 6 yes 1.245 1 9
1 149 LYS QB 130 no 100.0 0.0 0.000 0.184 0.184 4 0 no 0.842 0 5
1 153 ASP QB 23 no 70.0 4.6 0.205 4.503 4.298 18 2 yes 2.131 20 39
1 154 ILE QG 111 no 100.0 99.9 2.916 2.920 0.004 6 4 no 0.000 0 0
1 157 ARG QB 129 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.629 0 2
1 157 ARG QD 78 no 85.0 0.0 0.000 0.554 0.554 8 0 yes 0.948 0 17
1 158 VAL QG 177 no 100.0 0.0 0.000 2.189 2.189 2 2 yes 1.659 16 18
1 161 VAL QG 128 no 75.0 14.0 0.053 0.381 0.327 4 0 no 0.956 0 9
1 162 LYS QD 127 no 100.0 0.0 0.000 0.140 0.140 4 0 no 0.634 0 5
1 162 LYS QE 149 no 0.0 0.0 0.000 0.678 0.678 4 4 no 0.298 0 0
1 162 LYS QG 110 no 0.0 0.0 0.000 0.328 0.328 6 4 no 0.224 0 0
1 164 VAL QG 126 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.194 0 0
1 168 PHE QB 85 no 50.0 13.9 0.312 2.241 1.929 8 4 yes 1.229 8 28
1 168 PHE QD 59 no 45.0 0.4 10.127 2440.676 2430.549 11 2 yes 50.176 78 100
1 170 PHE QB 38 no 60.0 6.6 1.090 16.630 15.540 15 6 yes 5.729 31 36
1 170 PHE QD 8 no 95.0 11.5 285.037 2469.901 2184.864 25 11 yes 46.102 50 65
1 170 PHE QE 181 no 95.0 8.5 82.131 968.934 886.802 1 0 yes 39.981 20 20
1 171 ILE QG 95 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.313 0 0
1 175 LEU QB 153 no 100.0 0.0 0.000 3.613 3.613 2 0 yes 2.783 23 24
1 176 GLU QB 180 no 100.0 95.7 0.554 0.579 0.025 1 0 no 0.510 0 1
1 176 GLU QG 41 no 100.0 46.8 2.913 6.230 3.317 14 4 yes 1.731 18 60
1 177 HIS QB 109 no 100.0 0.0 0.000 2.092 2.092 6 4 no 0.818 0 2
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