NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451581 |
2roz   |
10236 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2roz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 236
_Stereo_assign_list.Swap_count 45
_Stereo_assign_list.Swap_percentage 19.1
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 10.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 72.335
_Stereo_assign_list.Total_e_high_states 730.229
_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 ASP QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 48 no 45.0 6.7 0.491 7.326 6.834 13 7 yes 2.582 44 70
1 6 PRO QB 231 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.262 0 0
1 6 PRO QD 171 no 15.0 100.0 0.042 0.042 0.000 4 0 no 0.000 0 0
1 6 PRO QG 214 no 15.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 7 GLU QB 179 no 100.0 100.0 0.007 0.007 0.000 4 1 no 0.376 0 0
1 7 GLU QG 146 no 90.0 98.3 0.917 0.933 0.016 6 4 no 0.559 0 1
1 8 GLU QB 63 no 100.0 61.0 4.231 6.937 2.706 11 3 yes 1.169 2 6
1 8 GLU QG 213 no 60.0 32.5 0.201 0.616 0.416 2 0 yes 1.215 5 8
1 9 ARG QB 178 no 90.0 53.2 2.040 3.832 1.792 4 1 no 0.705 0 2
1 9 ARG QD 199 no 85.0 1.0 0.008 0.816 0.808 3 2 no 0.000 0 0
1 9 ARG QG 111 no 60.0 6.2 0.071 1.136 1.065 8 3 yes 1.142 1 5
1 10 HIS QB 154 no 100.0 100.0 1.851 1.851 0.000 5 1 no 0.022 0 0
1 11 LEU QB 83 no 95.0 100.0 0.068 0.068 0.000 10 6 no 0.001 0 0
1 11 LEU QD 2 no 95.0 98.9 5.507 5.567 0.060 39 14 no 0.649 0 3
1 12 SER QB 187 no 70.0 100.0 0.302 0.302 0.000 3 0 no 0.000 0 0
1 13 LYS QB 217 no 95.0 99.4 0.024 0.024 0.000 2 1 no 0.000 0 0
1 13 LYS QD 212 no 75.0 86.6 0.083 0.096 0.013 2 0 no 0.507 0 1
1 13 LYS QE 198 no 70.0 81.0 0.125 0.155 0.030 3 2 yes 1.096 1 2
1 13 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 MET QB 91 no 90.0 96.9 0.257 0.265 0.008 9 2 no 0.255 0 0
1 14 MET QG 180 yes 100.0 100.0 0.369 0.369 0.000 4 3 no 0.000 0 0
1 15 GLN QB 69 no 100.0 96.4 2.629 2.728 0.099 11 5 no 0.927 0 3
1 15 GLN QE 98 no 70.0 74.7 0.010 0.013 0.003 9 5 no 0.208 0 0
1 15 GLN QG 110 no 100.0 100.0 2.091 2.091 0.000 8 3 no 0.027 0 0
1 16 GLN QB 170 no 20.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 16 GLN QE 197 no 40.0 9.1 0.120 1.319 1.200 3 2 yes 1.410 5 11
1 16 GLN QG 211 no 95.0 91.1 0.004 0.005 0.000 2 0 no 0.183 0 0
1 17 ASN QB 195 no 45.0 6.4 0.001 0.014 0.013 3 1 no 0.488 0 0
1 17 ASN QD 194 no 50.0 40.9 0.756 1.846 1.091 3 1 yes 1.880 9 14
1 18 GLY QA 135 no 75.0 37.7 0.026 0.070 0.043 6 1 no 0.615 0 1
1 19 TYR QB 60 no 100.0 80.9 2.574 3.182 0.608 12 7 yes 1.292 1 2
1 19 TYR QD 28 no 85.0 79.4 30.281 38.130 7.849 17 8 yes 3.483 24 32
1 19 TYR QE 26 no 85.0 82.1 25.715 31.325 5.610 18 10 yes 3.480 26 37
1 20 GLU QB 125 no 100.0 100.0 1.446 1.446 0.000 7 2 no 0.010 0 0
1 20 GLU QG 58 no 65.0 30.6 0.055 0.179 0.124 12 4 yes 1.021 1 4
1 21 ASN QB 220 no 85.0 80.6 0.250 0.310 0.060 2 2 no 0.903 0 1
1 21 ASN QD 97 yes 90.0 91.4 0.339 0.370 0.032 9 5 no 0.610 0 1
1 22 PRO QB 230 no 100.0 100.0 0.421 0.421 0.000 1 0 no 0.024 0 0
1 22 PRO QD 229 no 100.0 100.0 1.279 1.279 0.000 1 0 no 0.001 0 0
1 24 TYR QB 193 no 15.0 100.0 0.003 0.003 0.000 3 1 no 0.000 0 0
1 24 TYR QD 64 no 100.0 100.0 47.730 47.730 0.000 11 4 no 0.051 0 0
1 24 TYR QE 41 no 100.0 100.0 50.341 50.364 0.023 14 8 no 0.404 0 0
1 25 LYS QB 192 no 90.0 83.0 0.933 1.125 0.192 3 1 yes 1.569 2 2
1 25 LYS QD 210 yes 80.0 76.1 0.126 0.165 0.039 2 0 no 0.643 0 1
1 25 LYS QE 201 no 5.0 37.3 0.000 0.001 0.000 3 3 no 0.083 0 0
1 25 LYS QG 159 no 95.0 97.5 0.023 0.023 0.001 5 2 no 0.446 0 0
1 26 PHE QB 160 no 70.0 60.8 0.068 0.111 0.043 5 3 no 0.404 0 0
1 26 PHE QD 228 no 50.0 96.8 0.316 0.327 0.010 1 0 no 0.454 0 0
1 26 PHE QE 236 no 70.0 79.9 0.097 0.121 0.024 1 1 no 0.387 0 0
1 27 PHE QB 216 no 70.0 57.2 0.000 0.001 0.000 2 1 no 0.043 0 0
1 27 PHE QD 177 yes 100.0 100.0 1.737 1.738 0.000 4 1 no 0.043 0 0
1 28 GLU QB 227 no 25.0 49.4 0.020 0.040 0.020 1 0 no 0.397 0 0
1 28 GLU QG 209 no 15.0 98.5 0.000 0.000 0.000 2 0 no 0.006 0 0
1 30 MET QB 226 no 15.0 63.3 0.003 0.004 0.002 1 0 no 0.177 0 0
1 30 MET QG 225 no 45.0 88.4 0.041 0.046 0.005 1 0 no 0.328 0 0
1 31 GLN QE 224 no 80.0 100.0 0.548 0.548 0.000 1 0 no 0.000 0 0
1 31 GLN QG 223 no 55.0 51.4 0.161 0.313 0.152 1 0 yes 1.343 4 5
2 10 PRO QD 150 no 100.0 100.0 0.077 0.078 0.000 5 0 no 0.596 0 3
2 11 LYS QB 208 no 5.0 12.0 0.000 0.001 0.001 2 0 no 0.113 0 0
2 11 LYS QG 222 no 100.0 100.0 0.045 0.045 0.000 1 0 no 0.583 0 1
2 13 GLU QB 176 no 75.0 40.6 0.005 0.012 0.007 4 1 no 0.272 0 0
2 13 GLU QG 175 no 70.0 42.9 0.055 0.127 0.073 4 1 no 0.672 0 2
2 14 LEU QB 174 no 95.0 95.7 0.632 0.660 0.029 4 1 no 0.566 0 1
2 14 LEU QD 119 no 10.0 10.8 0.002 0.018 0.016 7 1 no 0.270 0 0
2 15 VAL QG 31 no 90.0 80.1 2.234 2.789 0.555 16 4 yes 1.182 2 13
2 16 GLN QB 90 no 100.0 100.0 1.274 1.274 0.000 9 2 no 0.022 0 0
2 16 GLN QE 70 no 100.0 99.9 1.629 1.630 0.001 11 6 no 0.137 0 0
2 16 GLN QG 92 no 95.0 99.0 0.713 0.720 0.007 9 3 no 0.339 0 0
2 17 LYS QB 105 no 100.0 94.7 1.589 1.679 0.090 8 2 no 0.480 0 0
2 17 LYS QD 191 no 65.0 84.8 0.378 0.445 0.068 3 1 no 0.464 0 0
2 17 LYS QE 100 no 65.0 83.1 2.192 2.639 0.447 9 7 no 0.885 0 7
2 17 LYS QG 78 yes 95.0 64.8 0.478 0.739 0.260 10 3 no 0.885 0 7
2 18 PHE QB 42 yes 100.0 66.0 0.486 0.737 0.250 14 9 no 0.080 0 0
2 19 ARG QB 127 no 40.0 53.3 0.120 0.225 0.105 7 3 no 0.820 0 8
2 19 ARG QD 144 no 60.0 29.3 0.164 0.562 0.398 6 3 no 0.820 0 16
2 19 ARG QG 124 no 60.0 50.0 0.984 1.967 0.983 7 2 yes 1.218 7 22
2 20 VAL QG 9 no 100.0 97.3 16.059 16.509 0.450 29 10 no 0.054 0 0
2 21 GLN QB 34 no 100.0 99.9 1.905 1.906 0.001 16 10 no 0.040 0 0
2 21 GLN QE 62 yes 100.0 99.9 1.729 1.732 0.002 12 10 no 0.207 0 0
2 21 GLN QG 68 no 100.0 99.8 3.254 3.259 0.005 11 5 no 0.108 0 0
2 22 TYR QB 114 no 100.0 99.9 2.388 2.389 0.002 8 4 no 0.081 0 0
2 23 LEU QB 67 yes 100.0 100.0 0.389 0.389 0.000 11 5 no 0.000 0 0
2 23 LEU QD 1 no 100.0 100.0 48.518 48.520 0.002 43 17 no 0.105 0 0
2 24 GLY QA 96 yes 100.0 100.0 0.106 0.106 0.000 9 4 no 0.000 0 0
2 25 MET QB 88 yes 100.0 100.0 1.272 1.272 0.000 9 0 no 0.013 0 0
2 25 MET QG 87 no 95.0 88.0 0.066 0.075 0.009 9 0 no 0.317 0 0
2 26 LEU QB 29 yes 100.0 74.0 1.068 1.444 0.376 17 11 no 0.107 0 0
2 26 LEU QD 12 no 100.0 100.0 8.940 8.940 0.000 25 14 no 0.018 0 0
2 27 PRO QB 207 no 15.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
2 27 PRO QD 40 no 100.0 98.3 0.550 0.559 0.009 14 8 no 0.107 0 0
2 27 PRO QG 235 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 28 VAL QG 13 no 100.0 98.9 18.901 19.118 0.217 24 5 no 0.033 0 0
2 29 ASP QB 206 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ARG QB 66 yes 100.0 100.0 0.114 0.114 0.000 11 5 no 0.166 0 0
2 30 ARG QD 158 yes 80.0 40.2 0.217 0.540 0.323 5 2 yes 1.372 1 7
2 30 ARG QG 190 no 25.0 78.5 0.068 0.086 0.019 3 1 no 0.251 0 0
2 31 PRO QB 99 no 100.0 100.0 0.544 0.544 0.000 9 6 no 0.000 0 0
2 31 PRO QD 38 yes 100.0 86.6 0.663 0.766 0.103 14 4 no 0.240 0 0
2 31 PRO QG 95 yes 100.0 99.9 2.799 2.802 0.003 9 4 no 0.238 0 0
2 32 VAL QG 15 no 100.0 87.2 14.086 16.158 2.073 24 16 no 0.263 0 0
2 33 GLY QA 140 no 100.0 100.0 0.085 0.085 0.000 6 2 no 0.596 0 1
2 34 MET QB 185 no 80.0 95.7 0.544 0.568 0.024 3 0 no 0.468 0 0
2 34 MET QG 117 no 90.0 77.4 1.176 1.520 0.344 7 0 yes 1.554 3 6
2 35 ASP QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 LEU QB 57 no 60.0 83.5 0.214 0.257 0.042 12 4 no 0.458 0 0
2 37 LEU QD 8 no 100.0 100.0 7.206 7.207 0.001 29 6 no 0.082 0 0
2 38 ASN QB 123 no 100.0 97.5 0.198 0.203 0.005 7 2 no 0.000 0 0
2 38 ASN QD 139 yes 100.0 100.0 1.321 1.321 0.000 6 2 no 0.013 0 0
2 39 SER QB 134 no 45.0 99.8 0.005 0.005 0.000 6 0 no 0.014 0 0
2 41 ILE QG 54 yes 100.0 100.0 0.227 0.227 0.000 12 3 no 0.000 0 0
2 42 GLU QB 168 no 100.0 100.0 0.723 0.723 0.000 4 0 no 0.000 0 0
2 42 GLU QG 103 no 95.0 97.8 0.048 0.049 0.001 8 0 no 0.299 0 0
2 43 ASN QB 24 no 100.0 100.0 1.254 1.254 0.000 18 8 no 0.025 0 0
2 43 ASN QD 115 no 100.0 100.0 0.095 0.095 0.000 8 6 no 0.010 0 0
2 44 LEU QB 82 no 100.0 100.0 0.089 0.089 0.000 10 6 no 0.000 0 0
2 44 LEU QD 6 no 100.0 89.8 9.673 10.774 1.101 34 17 no 0.047 0 0
2 45 MET QB 50 no 100.0 99.2 0.093 0.094 0.001 12 2 no 0.053 0 0
2 45 MET QG 37 no 100.0 100.0 1.666 1.667 0.000 14 2 no 0.036 0 0
2 47 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 48 SER QB 138 no 95.0 94.8 0.196 0.207 0.011 6 2 no 0.393 0 0
2 49 SER QB 102 no 100.0 88.1 0.009 0.010 0.001 8 0 no 0.064 0 0
2 50 LYS QB 47 yes 100.0 92.8 1.143 1.232 0.089 13 5 no 0.599 0 1
2 50 LYS QD 143 yes 95.0 93.7 0.267 0.285 0.018 6 3 no 0.599 0 1
2 50 LYS QE 45 no 60.0 0.5 0.003 0.722 0.719 13 4 no 0.944 0 6
2 50 LYS QG 39 yes 95.0 9.7 0.194 1.993 1.799 14 6 no 0.616 0 4
2 51 GLU QB 167 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.168 0 0
2 51 GLU QG 149 no 65.0 99.5 0.015 0.015 0.000 5 0 no 0.035 0 0
2 52 ASP QB 104 no 45.0 92.5 0.095 0.103 0.008 8 2 no 0.393 0 0
2 53 TRP QB 25 no 100.0 99.9 1.275 1.277 0.002 18 10 no 0.083 0 0
2 54 PRO QB 189 yes 100.0 100.0 1.113 1.113 0.000 3 1 no 0.000 0 0
2 54 PRO QD 184 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.155 0 0
2 54 PRO QG 109 no 100.0 99.6 0.873 0.877 0.004 8 3 no 0.081 0 0
2 55 SER QB 142 no 85.0 76.5 2.094 2.738 0.643 6 3 no 0.745 0 10
2 56 VAL QG 16 no 100.0 94.7 19.921 21.035 1.113 23 4 no 0.044 0 0
2 57 ASN QB 53 no 100.0 100.0 1.613 1.614 0.000 12 3 no 0.041 0 0
2 57 ASN QD 94 no 100.0 100.0 2.548 2.548 0.000 9 4 no 0.027 0 0
2 58 MET QB 22 yes 100.0 99.2 2.361 2.380 0.019 19 9 no 0.065 0 0
2 58 MET QG 108 no 100.0 99.2 1.475 1.487 0.012 8 3 no 0.249 0 0
2 59 ASN QB 20 no 100.0 85.5 4.338 5.075 0.737 19 5 yes 1.701 2 3
2 59 ASN QD 65 no 100.0 100.0 0.458 0.458 0.000 11 5 no 0.029 0 0
2 60 VAL QG 11 no 100.0 99.2 38.751 39.076 0.325 25 5 no 0.047 0 0
2 62 ASP QB 133 no 85.0 18.0 0.003 0.018 0.015 6 0 no 0.350 0 0
2 65 VAL QG 19 no 100.0 99.5 30.770 30.920 0.150 19 4 no 0.090 0 0
2 67 VAL QG 18 no 100.0 96.9 17.932 18.507 0.575 20 5 no 0.046 0 0
2 68 ILE QG 23 yes 100.0 99.9 1.138 1.139 0.001 18 6 no 0.099 0 0
2 69 SER QB 36 yes 100.0 100.0 1.236 1.236 0.000 15 6 no 0.025 0 0
2 70 GLU QB 77 yes 100.0 58.4 0.697 1.193 0.496 10 3 yes 1.664 3 6
2 70 GLU QG 93 no 100.0 99.0 2.252 2.274 0.022 9 4 no 0.486 0 0
2 71 LYS QB 166 no 100.0 88.9 0.011 0.012 0.001 4 0 no 0.368 0 0
2 71 LYS QD 234 no 40.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 71 LYS QE 200 no 85.0 99.2 0.051 0.051 0.000 3 3 no 0.508 0 2
2 71 LYS QG 157 no 90.0 80.7 0.055 0.068 0.013 5 2 no 0.508 0 2
2 72 ASN QB 81 no 65.0 70.0 0.002 0.003 0.001 10 6 no 0.250 0 0
2 72 ASN QD 161 no 100.0 100.0 1.713 1.713 0.000 5 5 no 0.010 0 0
2 73 GLU QB 156 no 85.0 72.3 0.013 0.018 0.005 5 2 no 0.367 0 0
2 73 GLU QG 137 no 50.0 16.9 0.036 0.213 0.177 6 2 no 0.681 0 5
2 74 GLU QB 183 no 45.0 55.5 0.005 0.010 0.004 3 0 no 0.143 0 0
2 74 GLU QG 182 no 55.0 4.2 0.004 0.085 0.082 3 0 no 0.630 0 4
2 75 GLU QB 35 yes 100.0 99.6 1.052 1.056 0.004 16 11 no 0.250 0 0
2 75 GLU QG 107 no 100.0 100.0 0.623 0.623 0.000 8 3 no 0.010 0 0
2 76 VAL QG 44 no 70.0 39.3 5.567 14.153 8.586 13 2 yes 2.467 36 42
2 77 LEU QB 49 no 95.0 99.8 0.023 0.023 0.000 13 8 no 0.353 0 0
2 77 LEU QD 21 no 100.0 96.8 14.684 15.173 0.488 19 8 no 0.051 0 0
2 78 VAL QG 10 no 100.0 99.9 17.083 17.093 0.010 25 5 no 0.064 0 0
2 79 GLU QB 153 yes 100.0 79.6 2.106 2.644 0.539 5 1 no 0.010 0 0
2 79 GLU QG 89 yes 100.0 99.8 0.843 0.845 0.002 9 1 no 0.021 0 0
2 80 CYS QB 27 yes 100.0 99.9 1.078 1.079 0.001 17 4 no 0.074 0 0
2 81 ARG QB 71 no 35.0 38.0 0.025 0.066 0.041 10 1 no 0.415 0 0
2 81 ARG QD 122 no 55.0 1.9 0.033 1.742 1.709 7 2 yes 1.615 16 30
2 81 ARG QG 152 no 65.0 34.5 0.508 1.475 0.967 5 1 yes 1.536 7 16
2 82 VAL QG 17 yes 80.0 72.0 1.612 2.239 0.627 22 5 no 0.957 0 9
2 83 ARG QB 113 no 95.0 99.5 0.006 0.006 0.000 8 4 no 0.232 0 0
2 83 ARG QD 112 no 65.0 88.8 0.052 0.058 0.007 8 4 no 0.232 0 0
2 83 ARG QG 132 no 65.0 86.5 0.045 0.052 0.007 6 0 no 0.416 0 0
2 84 PHE QB 165 yes 100.0 100.0 0.145 0.145 0.000 4 0 no 0.000 0 0
2 85 LEU QB 46 no 100.0 98.7 0.007 0.007 0.000 13 5 no 0.099 0 0
2 85 LEU QD 4 no 100.0 78.0 13.943 17.877 3.934 37 18 yes 3.024 11 11
2 86 SER QB 61 no 70.0 43.7 0.229 0.525 0.295 12 9 no 0.238 0 0
2 87 PHE QB 75 no 30.0 99.9 0.002 0.002 0.000 10 2 no 0.005 0 0
2 87 PHE QD 205 yes 75.0 85.4 0.138 0.162 0.024 2 0 no 0.505 0 1
2 88 MET QB 56 no 90.0 99.3 0.021 0.022 0.000 12 4 no 0.042 0 0
2 88 MET QG 33 yes 100.0 32.8 1.222 3.723 2.500 16 7 no 0.010 0 0
2 89 GLY QA 126 no 100.0 100.0 0.828 0.828 0.000 7 3 no 0.020 0 0
2 90 VAL QG 3 no 100.0 100.0 23.481 23.484 0.002 38 17 no 0.072 0 0
2 91 GLY QA 164 no 95.0 20.1 0.003 0.013 0.010 4 0 no 0.322 0 0
2 92 LYS QB 173 no 85.0 85.9 0.331 0.385 0.054 4 1 no 0.690 0 1
2 92 LYS QE 219 no 40.0 67.8 0.022 0.032 0.010 2 2 no 0.391 0 0
2 92 LYS QG 141 no 75.0 53.7 0.209 0.389 0.180 6 3 no 0.895 0 4
2 93 ASP QB 86 no 10.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 94 VAL QG 14 no 100.0 100.0 16.744 16.746 0.002 24 13 no 0.104 0 0
2 95 HIS QB 131 yes 100.0 99.7 0.432 0.434 0.001 6 0 no 0.066 0 0
2 97 PHE QB 52 no 100.0 99.9 4.763 4.769 0.006 12 3 no 0.055 0 0
2 99 PHE QB 59 no 100.0 100.0 1.345 1.346 0.000 12 7 no 0.019 0 0
2 100 ILE QG 148 no 100.0 100.0 0.886 0.886 0.000 5 0 no 0.027 0 0
2 101 MET QB 85 yes 100.0 100.0 0.163 0.163 0.000 9 0 no 0.017 0 0
2 101 MET QG 74 no 95.0 90.9 0.381 0.419 0.038 10 2 no 0.439 0 0
2 102 ASP QB 121 yes 100.0 100.0 0.446 0.446 0.000 7 2 no 0.000 0 0
2 105 ASN QB 151 no 35.0 28.3 0.004 0.015 0.011 5 1 no 0.241 0 0
2 105 ASN QD 233 no 100.0 100.0 0.011 0.011 0.000 1 1 no 0.241 0 0
2 106 GLN QB 163 no 100.0 99.5 0.067 0.067 0.000 4 0 no 0.057 0 0
2 106 GLN QE 232 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.100 0 0
2 106 GLN QG 172 no 90.0 97.3 1.263 1.299 0.036 4 1 no 0.793 0 1
2 107 ARG QB 136 yes 100.0 92.4 0.119 0.129 0.010 6 2 no 0.365 0 0
2 107 ARG QD 155 no 90.0 80.3 0.584 0.727 0.143 5 2 yes 1.194 1 2
2 107 ARG QG 130 no 80.0 77.9 0.445 0.571 0.126 6 0 no 0.909 0 2
2 108 PHE QB 73 no 100.0 100.0 1.510 1.510 0.000 10 2 no 0.016 0 0
2 109 GLU QB 120 no 65.0 63.5 0.092 0.145 0.053 7 2 no 0.470 0 0
2 109 GLU QG 147 no 90.0 73.2 0.090 0.123 0.033 5 0 no 0.653 0 1
2 110 CYS QB 55 yes 100.0 100.0 1.618 1.618 0.000 12 4 no 0.006 0 0
2 111 HIS QB 43 yes 100.0 100.0 1.322 1.322 0.000 13 0 no 0.022 0 0
2 112 VAL QG 7 no 100.0 100.0 17.661 17.661 0.000 30 7 no 0.023 0 0
2 113 PHE QB 76 yes 100.0 100.0 0.625 0.625 0.000 10 3 no 0.000 0 0
2 114 TRP QB 32 no 100.0 99.9 2.445 2.448 0.003 16 6 no 0.108 0 0
2 115 CYS QB 51 yes 100.0 99.0 0.403 0.407 0.004 12 3 no 0.041 0 0
2 116 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 116 GLU QG 116 no 100.0 99.8 0.039 0.040 0.000 7 0 no 0.579 0 2
2 117 PRO QB 181 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 117 PRO QD 204 yes 100.0 100.0 0.127 0.127 0.000 2 0 no 0.000 0 0
2 117 PRO QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 118 ASN QB 80 no 55.0 95.1 0.043 0.045 0.002 10 6 no 0.118 0 0
2 118 ASN QD 84 no 100.0 98.6 0.506 0.514 0.007 10 9 no 0.376 0 0
2 121 ASN QB 118 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 121 ASN QD 188 no 70.0 100.0 0.007 0.007 0.000 3 1 no 0.000 0 0
2 122 VAL QG 5 no 95.0 92.6 17.244 18.620 1.376 34 10 yes 2.289 8 12
2 123 SER QB 72 no 70.0 14.8 0.039 0.262 0.223 10 2 no 0.987 0 6
2 124 GLU QB 101 yes 100.0 100.0 0.389 0.389 0.000 8 0 no 0.023 0 0
2 124 GLU QG 129 no 50.0 27.0 0.042 0.155 0.113 6 0 no 0.385 0 0
2 126 VAL QG 30 no 100.0 99.6 15.742 15.810 0.068 16 1 no 0.107 0 0
2 127 GLN QB 128 no 45.0 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
2 127 GLN QE 145 yes 90.0 7.5 0.253 3.368 3.115 6 4 no 0.280 0 0
2 127 GLN QG 79 no 100.0 81.3 0.500 0.614 0.115 10 4 no 0.010 0 0
2 130 CYS QB 106 yes 90.0 36.4 0.183 0.503 0.320 8 3 no 0.778 0 3
2 131 SER QB 202 no 65.0 69.0 0.178 0.258 0.080 2 0 no 0.832 0 2
2 132 GLY QA 218 no 90.0 39.7 0.002 0.005 0.003 2 2 no 0.155 0 0
2 133 PRO QD 196 no 100.0 98.5 0.506 0.514 0.008 3 2 no 0.155 0 0
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