NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557702 |
2lyl   |
17894 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 194
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.370
_Stereo_assign_list.Total_e_high_states 434.083
_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 180 no 30.0 67.0 0.039 0.058 0.019 3 0 no 0.269 0 0
1 1 MET QG 190 no 75.0 98.3 0.673 0.685 0.012 2 0 no 0.222 0 0
1 3 ILE QG 16 no 100.0 99.2 1.116 1.124 0.009 22 16 no 0.248 0 0
1 4 ASN QD 189 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.210 0 0
1 5 ASN QB 112 no 95.0 99.0 0.333 0.336 0.003 9 4 no 0.204 0 0
1 5 ASN QD 111 no 95.0 99.7 2.014 2.020 0.006 9 4 no 0.139 0 0
1 6 LEU QD 10 no 90.0 99.1 1.926 1.944 0.018 24 11 no 0.251 0 0
1 7 LYS QB 142 no 100.0 99.7 1.329 1.333 0.004 7 3 no 0.250 0 0
1 7 LYS QD 150 no 10.0 93.5 0.098 0.104 0.007 7 4 no 0.167 0 0
1 7 LYS QE 74 no 100.0 98.9 3.382 3.419 0.037 12 6 no 0.287 0 0
1 7 LYS QG 80 no 95.0 94.7 0.537 0.567 0.030 12 7 no 0.263 0 0
1 8 LEU QB 56 no 75.0 88.3 0.133 0.150 0.018 14 6 no 0.304 0 0
1 8 LEU QD 2 no 100.0 99.5 4.752 4.777 0.024 28 15 no 0.379 0 0
1 9 ILE QG 70 no 80.0 96.9 0.812 0.838 0.026 12 4 no 0.301 0 0
1 10 ARG QB 24 no 100.0 99.1 1.875 1.892 0.017 20 13 no 0.222 0 0
1 10 ARG QD 60 no 100.0 98.3 1.102 1.122 0.020 14 9 no 0.251 0 0
1 10 ARG QG 58 no 100.0 99.9 1.675 1.677 0.001 14 7 no 0.098 0 0
1 11 GLU QB 152 no 65.0 100.0 0.033 0.033 0.000 6 0 no 0.000 0 0
1 11 GLU QG 79 no 100.0 98.4 3.874 3.938 0.064 12 7 no 0.466 0 0
1 12 LYS QB 44 no 75.0 82.3 0.223 0.270 0.048 15 6 no 0.466 0 0
1 12 LYS QD 110 no 100.0 97.2 1.676 1.724 0.048 9 4 no 0.374 0 0
1 12 LYS QE 118 no 95.0 94.7 0.591 0.624 0.033 9 6 no 0.293 0 0
1 12 LYS QG 82 no 90.0 100.0 1.016 1.016 0.000 11 4 no 0.051 0 0
1 13 LYS QB 84 no 100.0 98.5 1.204 1.223 0.018 11 5 no 0.399 0 0
1 13 LYS QD 174 no 65.0 99.2 0.441 0.445 0.004 5 4 no 0.170 0 0
1 13 LYS QE 66 no 100.0 98.7 1.872 1.897 0.025 13 9 no 0.290 0 0
1 13 LYS QG 42 no 100.0 98.5 4.733 4.804 0.071 15 5 no 0.404 0 0
1 14 LYS QB 149 no 100.0 0.0 0.000 0.007 0.007 7 4 no 0.129 0 0
1 14 LYS QD 109 no 10.0 46.9 0.030 0.064 0.034 9 4 no 0.461 0 0
1 14 LYS QE 172 no 90.0 97.3 0.796 0.819 0.022 5 3 no 0.182 0 0
1 14 LYS QG 168 no 90.0 98.8 1.565 1.584 0.019 5 2 no 0.399 0 0
1 15 ILE QG 38 no 100.0 96.4 2.371 2.459 0.088 16 10 no 0.421 0 0
1 17 GLN QB 50 no 100.0 99.8 1.614 1.618 0.003 15 8 no 0.097 0 0
1 17 GLN QE 78 no 100.0 98.4 1.162 1.180 0.018 12 7 no 0.232 0 0
1 19 GLU QB 140 no 100.0 99.6 1.896 1.903 0.007 7 2 no 0.222 0 0
1 19 GLU QG 54 no 90.0 93.0 0.235 0.253 0.018 14 5 no 0.220 0 0
1 20 LEU QD 14 no 100.0 99.7 15.356 15.404 0.048 23 11 no 0.375 0 0
1 23 LEU QD 30 no 100.0 74.2 8.418 11.348 2.930 17 6 yes 1.759 4 6
1 24 LEU QD 6 no 100.0 98.6 4.442 4.507 0.065 25 5 no 0.331 0 0
1 25 GLU QB 178 no 15.0 100.0 0.023 0.023 0.000 4 1 no 0.000 0 0
1 25 GLU QG 158 no 85.0 99.7 1.126 1.129 0.003 6 2 no 0.165 0 0
1 26 VAL QG 12 no 100.0 100.0 16.180 16.180 0.001 23 3 no 0.047 0 0
1 27 SER QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QB 73 no 100.0 98.5 2.691 2.732 0.041 12 6 no 0.375 0 0
1 28 ARG QD 28 no 95.0 99.3 0.974 0.981 0.007 18 9 no 0.211 0 0
1 28 ARG QG 46 no 100.0 99.9 2.124 2.127 0.003 15 7 no 0.184 0 0
1 29 GLN QB 138 no 90.0 97.6 0.267 0.273 0.007 8 5 no 0.184 0 0
1 29 GLN QE 164 no 95.0 97.7 0.680 0.695 0.016 6 4 no 0.360 0 0
1 29 GLN QG 122 no 25.0 72.2 0.028 0.039 0.011 8 1 no 0.266 0 0
1 31 ILE QG 20 no 100.0 99.5 2.149 2.159 0.010 20 5 no 0.172 0 0
1 32 ASN QB 171 no 100.0 100.0 1.812 1.813 0.000 5 3 no 0.061 0 0
1 32 ASN QD 120 no 100.0 99.5 2.082 2.094 0.011 9 7 no 0.194 0 0
1 34 ILE QG 132 no 100.0 99.9 0.323 0.323 0.000 8 4 no 0.051 0 0
1 35 GLU QB 86 no 100.0 99.1 1.610 1.624 0.014 11 6 no 0.326 0 0
1 35 GLU QG 88 no 90.0 99.2 1.656 1.670 0.014 11 9 no 0.333 0 0
1 36 LYS QB 148 no 100.0 100.0 1.166 1.167 0.001 7 4 no 0.096 0 0
1 36 LYS QD 131 no 85.0 98.6 1.988 2.015 0.027 8 4 no 0.437 0 0
1 36 LYS QE 137 no 100.0 94.0 0.749 0.796 0.047 8 5 no 0.388 0 0
1 36 LYS QG 147 no 100.0 60.5 0.003 0.005 0.002 7 4 no 0.249 0 0
1 37 ASN QB 184 no 100.0 100.0 0.774 0.774 0.000 3 2 no 0.037 0 0
1 37 ASN QD 116 no 100.0 99.6 2.365 2.373 0.008 9 5 no 0.191 0 0
1 38 LYS QB 162 no 100.0 99.7 0.900 0.903 0.003 6 3 no 0.146 0 0
1 38 LYS QD 130 no 90.0 78.7 1.412 1.795 0.383 8 4 yes 2.098 2 3
1 38 LYS QE 161 no 35.0 94.7 0.381 0.402 0.022 6 3 no 0.515 0 1
1 38 LYS QG 62 no 80.0 97.2 0.267 0.275 0.008 13 5 no 0.208 0 0
1 39 TYR QD 167 no 90.0 91.9 7.246 7.886 0.640 5 2 yes 1.390 5 8
1 39 TYR QE 183 no 90.0 87.0 2.579 2.962 0.384 3 2 yes 2.021 2 2
1 40 ASN QB 102 no 45.0 93.7 0.089 0.095 0.006 9 2 no 0.191 0 0
1 40 ASN QD 154 no 85.0 97.7 0.451 0.462 0.011 6 1 no 0.250 0 0
1 41 PRO QB 68 no 100.0 88.4 1.083 1.225 0.142 12 1 no 0.249 0 0
1 41 PRO QD 129 no 100.0 100.0 2.261 2.262 0.001 8 4 no 0.128 0 0
1 41 PRO QG 34 no 95.0 86.8 1.072 1.235 0.163 16 5 no 0.275 0 0
1 43 LEU QD 22 no 100.0 0.0 0.000 0.092 0.092 20 8 no 0.196 0 0
1 44 GLN QB 128 no 100.0 98.8 0.885 0.896 0.011 8 4 no 0.217 0 0
1 44 GLN QE 98 no 100.0 99.0 2.106 2.128 0.022 10 7 no 0.237 0 0
1 44 GLN QG 94 no 60.0 96.8 0.203 0.210 0.007 10 5 no 0.177 0 0
1 45 LEU QD 8 no 100.0 99.9 11.069 11.084 0.016 25 10 no 0.237 0 0
1 47 LEU QD 33 no 100.0 99.0 4.902 4.949 0.047 16 5 no 0.390 0 0
1 48 LYS QB 49 no 100.0 97.6 2.056 2.106 0.050 15 8 no 0.288 0 0
1 48 LYS QD 97 no 100.0 99.8 6.146 6.161 0.015 10 7 no 0.187 0 0
1 48 LYS QE 100 no 100.0 99.7 0.687 0.689 0.002 10 9 no 0.177 0 0
1 48 LYS QG 115 no 100.0 97.2 0.954 0.982 0.028 9 5 no 0.531 0 1
1 49 ILE QG 93 no 100.0 98.0 2.209 2.254 0.045 10 5 no 0.288 0 0
1 52 TYR QD 192 yes 90.0 66.4 0.521 0.785 0.264 2 1 yes 1.534 2 2
1 52 TYR QE 194 yes 85.0 81.7 2.163 2.649 0.486 2 2 no 0.987 0 4
1 53 LEU QD 4 no 100.0 99.3 5.587 5.625 0.037 26 13 no 0.445 0 0
1 54 ASN QB 64 no 90.0 99.2 1.480 1.493 0.012 13 8 no 0.291 0 0
1 54 ASN QD 157 no 95.0 95.4 0.598 0.626 0.029 6 2 no 0.394 0 0
1 57 LEU QD 18 no 100.0 42.0 5.275 12.557 7.282 21 4 yes 1.296 1 2
1 59 ASP QB 104 no 25.0 74.4 0.180 0.242 0.062 9 3 no 0.440 0 0
1 61 PHE QD 92 yes 95.0 95.3 15.721 16.495 0.774 10 5 yes 2.680 3 3
1 61 PHE QE 177 yes 95.0 96.8 0.695 0.718 0.023 4 1 no 0.559 0 1
1 62 GLN QE 136 no 100.0 99.3 1.479 1.489 0.010 8 5 no 0.248 0 0
1 62 GLN QG 27 no 100.0 98.4 1.407 1.429 0.022 18 9 no 0.325 0 0
1 64 GLN QB 53 no 100.0 98.9 1.809 1.828 0.019 14 5 no 0.262 0 0
1 64 GLN QE 40 no 100.0 99.4 0.556 0.559 0.003 16 11 no 0.085 0 0
1 64 GLN QG 36 no 100.0 99.8 1.226 1.228 0.002 16 8 no 0.095 0 0
2 1 MET QB 179 no 30.0 75.4 0.050 0.066 0.016 3 0 no 0.309 0 0
2 1 MET QG 187 no 55.0 98.2 0.428 0.436 0.008 2 0 no 0.239 0 0
2 3 ILE QG 15 no 95.0 98.2 0.730 0.743 0.013 22 16 no 0.213 0 0
2 4 ASN QD 186 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.270 0 0
2 5 ASN QB 108 no 100.0 99.6 0.452 0.454 0.002 9 4 no 0.115 0 0
2 5 ASN QD 107 no 100.0 99.6 1.983 1.991 0.008 9 4 no 0.213 0 0
2 6 LEU QD 9 no 90.0 99.1 2.254 2.274 0.021 24 11 no 0.339 0 0
2 7 LYS QB 141 no 100.0 99.8 1.223 1.225 0.002 7 3 no 0.181 0 0
2 7 LYS QD 146 no 35.0 97.5 0.111 0.113 0.003 7 4 no 0.112 0 0
2 7 LYS QE 72 no 100.0 99.4 4.202 4.229 0.027 12 6 no 0.220 0 0
2 7 LYS QG 77 no 100.0 97.4 0.869 0.892 0.024 12 7 no 0.241 0 0
2 8 LEU QB 55 no 80.0 90.5 0.137 0.151 0.014 14 6 no 0.226 0 0
2 8 LEU QD 1 no 100.0 99.3 5.346 5.383 0.037 28 15 no 0.444 0 0
2 9 ILE QG 69 no 90.0 98.0 0.840 0.857 0.017 12 4 no 0.262 0 0
2 10 ARG QB 23 no 100.0 99.1 1.710 1.725 0.015 20 13 no 0.189 0 0
2 10 ARG QD 59 no 100.0 97.9 1.073 1.096 0.023 14 9 no 0.339 0 0
2 10 ARG QG 57 no 100.0 99.8 1.981 1.985 0.005 14 7 no 0.175 0 0
2 11 GLU QB 151 no 50.0 100.0 0.032 0.032 0.000 6 0 no 0.000 0 0
2 11 GLU QG 76 no 100.0 97.6 2.627 2.693 0.066 12 7 no 0.467 0 0
2 12 LYS QB 43 no 80.0 86.4 0.374 0.433 0.059 15 6 no 0.467 0 0
2 12 LYS QD 106 no 100.0 97.3 2.013 2.068 0.055 9 4 no 0.456 0 0
2 12 LYS QE 117 no 100.0 95.4 0.662 0.694 0.032 9 6 no 0.330 0 0
2 12 LYS QG 81 no 90.0 99.9 1.153 1.154 0.001 11 4 no 0.099 0 0
2 13 LYS QB 83 no 100.0 98.7 1.244 1.260 0.016 11 5 no 0.325 0 0
2 13 LYS QD 173 no 90.0 98.9 0.732 0.741 0.008 5 4 no 0.208 0 0
2 13 LYS QE 65 no 100.0 99.3 2.113 2.129 0.015 13 9 no 0.212 0 0
2 13 LYS QG 41 no 100.0 98.3 5.077 5.163 0.086 15 5 no 0.441 0 0
2 14 LYS QB 145 no 100.0 0.0 0.000 0.009 0.009 7 4 no 0.181 0 0
2 14 LYS QD 105 no 100.0 10.9 0.003 0.029 0.026 9 4 no 0.426 0 0
2 14 LYS QE 170 no 90.0 96.3 0.879 0.912 0.033 5 3 no 0.282 0 0
2 14 LYS QG 166 no 90.0 99.0 1.774 1.792 0.019 5 2 no 0.325 0 0
2 15 ILE QG 37 no 100.0 95.7 2.205 2.305 0.100 16 10 no 0.415 0 0
2 17 GLN QB 48 no 100.0 99.4 0.970 0.976 0.006 15 8 no 0.128 0 0
2 17 GLN QE 75 no 100.0 97.8 1.191 1.218 0.027 12 7 no 0.404 0 0
2 19 GLU QB 139 no 100.0 99.8 2.166 2.171 0.005 7 2 no 0.215 0 0
2 19 GLU QG 52 no 100.0 92.5 0.309 0.334 0.025 14 5 no 0.250 0 0
2 20 LEU QD 13 no 100.0 99.6 15.398 15.459 0.060 23 11 no 0.390 0 0
2 23 LEU QD 29 no 100.0 82.6 8.771 10.620 1.849 17 6 no 0.799 0 1
2 24 LEU QD 5 no 100.0 98.6 4.205 4.263 0.058 25 5 no 0.320 0 0
2 25 GLU QB 176 no 10.0 100.0 0.016 0.016 0.000 4 1 no 0.000 0 0
2 25 GLU QG 156 no 90.0 100.0 0.990 0.991 0.000 6 2 no 0.068 0 0
2 26 VAL QG 11 no 100.0 100.0 14.676 14.681 0.005 23 3 no 0.153 0 0
2 27 SER QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 ARG QB 71 no 100.0 98.3 2.581 2.625 0.045 12 6 no 0.390 0 0
2 28 ARG QD 26 no 100.0 99.7 1.152 1.156 0.003 18 9 no 0.164 0 0
2 28 ARG QG 45 no 100.0 99.9 2.261 2.263 0.003 15 7 no 0.225 0 0
2 29 GLN QB 135 no 80.0 93.7 0.242 0.258 0.016 8 5 no 0.309 0 0
2 29 GLN QE 163 no 90.0 97.9 0.740 0.757 0.016 6 4 no 0.296 0 0
2 29 GLN QG 121 no 50.0 94.2 0.163 0.173 0.010 8 1 no 0.250 0 0
2 31 ILE QG 19 no 100.0 99.4 1.837 1.849 0.011 20 5 no 0.183 0 0
2 32 ASN QB 169 no 95.0 100.0 1.591 1.591 0.000 5 3 no 0.023 0 0
2 32 ASN QD 119 no 100.0 98.5 1.940 1.969 0.030 9 7 no 0.455 0 0
2 34 ILE QG 127 no 100.0 99.8 0.311 0.312 0.001 8 4 no 0.072 0 0
2 35 GLU QB 85 no 100.0 99.0 1.575 1.591 0.015 11 6 no 0.251 0 0
2 35 GLU QG 87 no 90.0 99.3 1.215 1.223 0.008 11 9 no 0.168 0 0
2 36 LYS QB 144 no 100.0 99.6 1.245 1.251 0.005 7 4 no 0.263 0 0
2 36 LYS QD 126 no 70.0 98.3 1.534 1.560 0.026 8 4 no 0.355 0 0
2 36 LYS QE 134 no 95.0 91.8 0.566 0.616 0.051 8 5 no 0.386 0 0
2 36 LYS QG 143 no 100.0 1.2 0.000 0.002 0.002 7 4 no 0.148 0 0
2 37 ASN QB 182 no 100.0 99.5 0.816 0.820 0.004 3 2 no 0.263 0 0
2 37 ASN QD 114 no 100.0 99.8 2.479 2.483 0.004 9 5 no 0.148 0 0
2 38 LYS QB 160 no 100.0 99.9 1.023 1.024 0.001 6 3 no 0.086 0 0
2 38 LYS QD 125 no 95.0 99.5 1.560 1.569 0.009 8 4 no 0.231 0 0
2 38 LYS QE 159 no 35.0 97.9 0.101 0.104 0.002 6 3 no 0.162 0 0
2 38 LYS QG 61 no 80.0 98.7 0.288 0.292 0.004 13 5 no 0.223 0 0
2 39 TYR QD 165 no 100.0 99.9 10.282 10.289 0.007 5 2 no 0.231 0 0
2 39 TYR QE 181 no 100.0 100.0 3.810 3.810 0.000 3 2 no 0.000 0 0
2 40 ASN QB 101 no 45.0 90.8 0.090 0.099 0.009 9 2 no 0.267 0 0
2 40 ASN QD 153 no 65.0 98.3 0.593 0.604 0.010 6 1 no 0.156 0 0
2 41 PRO QB 67 no 95.0 82.0 0.902 1.100 0.198 12 1 no 0.114 0 0
2 41 PRO QD 124 no 100.0 100.0 1.925 1.925 0.000 8 4 no 0.035 0 0
2 41 PRO QG 32 no 100.0 93.9 1.654 1.761 0.107 16 5 no 0.143 0 0
2 43 LEU QD 21 no 100.0 0.0 0.000 0.073 0.073 20 8 no 0.232 0 0
2 44 GLN QB 123 no 100.0 97.4 0.579 0.595 0.016 8 4 no 0.242 0 0
2 44 GLN QE 96 no 100.0 99.1 2.032 2.051 0.019 10 7 no 0.246 0 0
2 44 GLN QG 91 no 75.0 97.5 0.268 0.275 0.007 10 5 no 0.158 0 0
2 45 LEU QD 7 no 100.0 99.9 10.405 10.418 0.013 25 10 no 0.246 0 0
2 47 LEU QD 31 no 100.0 98.3 3.468 3.529 0.061 16 5 no 0.462 0 0
2 48 LYS QB 47 no 100.0 97.4 1.909 1.960 0.050 15 8 no 0.296 0 0
2 48 LYS QD 95 no 100.0 99.7 5.754 5.772 0.018 10 7 no 0.231 0 0
2 48 LYS QE 99 no 95.0 99.1 0.633 0.638 0.005 10 9 no 0.158 0 0
2 48 LYS QG 113 no 100.0 97.3 1.026 1.055 0.029 9 5 no 0.508 0 1
2 49 ILE QG 90 no 100.0 97.8 2.161 2.210 0.049 10 5 no 0.296 0 0
2 52 TYR QD 191 yes 95.0 99.8 0.257 0.257 0.001 2 1 no 0.104 0 0
2 52 TYR QE 193 yes 95.0 98.1 1.675 1.708 0.033 2 2 no 0.799 0 1
2 53 LEU QD 3 no 100.0 99.2 5.152 5.191 0.039 26 13 no 0.419 0 0
2 54 ASN QB 63 no 70.0 99.1 1.724 1.739 0.015 13 8 no 0.256 0 0
2 54 ASN QD 155 no 100.0 97.1 0.474 0.488 0.014 6 2 no 0.304 0 0
2 57 LEU QD 17 no 100.0 39.3 4.675 11.899 7.223 21 4 no 0.206 0 0
2 59 ASP QB 103 no 45.0 46.4 0.049 0.106 0.057 9 3 no 0.486 0 0
2 61 PHE QD 89 yes 100.0 100.0 17.583 17.586 0.003 10 5 no 0.150 0 0
2 61 PHE QE 175 yes 100.0 99.8 0.605 0.606 0.001 4 1 no 0.145 0 0
2 62 GLN QE 133 no 100.0 99.5 1.357 1.364 0.007 8 5 no 0.194 0 0
2 62 GLN QG 25 no 100.0 98.3 1.101 1.120 0.019 18 9 no 0.217 0 0
2 64 GLN QB 51 no 100.0 98.7 1.862 1.887 0.025 14 5 no 0.366 0 0
2 64 GLN QE 39 no 100.0 98.8 0.693 0.702 0.009 16 11 no 0.201 0 0
2 64 GLN QG 35 no 100.0 99.7 1.057 1.060 0.003 16 8 no 0.137 0 0
stop_
save_
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