NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
624988 |
5z9c   |
36163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5z9c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 227
_Stereo_assign_list.Swap_count 84
_Stereo_assign_list.Swap_percentage 37.0
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 70.189
_Stereo_assign_list.Total_e_high_states 1628.564
_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 PRO QD 224 no 100.0 88.7 4.196 4.732 0.536 2 2 no 0.000 0 0
1 2 ASN QB 199 no 75.0 11.8 0.072 0.613 0.541 4 2 yes 1.602 5 5
1 3 LYS QB 198 no 80.0 48.1 0.168 0.349 0.181 4 2 no 0.488 0 0
1 3 LYS QD 213 no 65.0 18.4 0.062 0.338 0.275 3 2 no 0.050 0 0
1 3 LYS QG 212 no 75.0 47.9 0.090 0.189 0.099 3 2 no 0.573 0 4
1 4 PRO QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 179 no 65.0 90.4 0.438 0.484 0.046 6 4 yes 1.355 3 14
1 4 PRO QG 211 no 60.0 39.2 0.025 0.064 0.039 3 2 no 0.414 0 0
1 5 LYS QB 159 no 95.0 89.5 0.010 0.011 0.001 7 4 no 0.291 0 0
1 5 LYS QD 221 no 75.0 55.1 0.004 0.006 0.003 2 1 no 0.110 0 0
1 5 LYS QE 204 no 30.0 23.1 0.060 0.260 0.200 4 4 no 0.396 0 0
1 5 LYS QG 188 no 45.0 37.5 0.089 0.237 0.148 5 3 yes 1.199 1 8
1 6 ARG QB 61 no 100.0 8.3 0.255 3.060 2.805 14 8 no 0.240 0 0
1 6 ARG QD 64 no 95.0 67.0 0.043 0.065 0.021 14 10 no 0.429 0 0
1 6 ARG QG 100 no 60.0 3.3 0.000 0.003 0.003 12 8 no 0.112 0 0
1 7 GLN QB 146 no 50.0 2.5 0.003 0.127 0.124 8 4 no 0.477 0 0
1 7 GLN QG 145 no 60.0 14.7 0.056 0.378 0.322 8 4 yes 1.134 1 7
1 9 ASN QB 156 yes 95.0 76.7 0.512 0.667 0.155 7 3 no 0.992 0 2
1 9 ASN QD 164 no 55.0 74.4 0.721 0.970 0.248 7 7 yes 2.930 5 7
1 10 GLN QB 121 yes 100.0 90.2 0.339 0.376 0.037 10 5 no 0.200 0 0
1 10 GLN QE 206 no 100.0 100.0 2.303 2.304 0.000 3 0 no 0.050 0 0
1 10 GLN QG 45 yes 100.0 99.6 2.008 2.015 0.007 16 9 no 0.178 0 0
1 11 LEU QB 88 no 100.0 69.7 0.174 0.250 0.076 12 4 no 0.335 0 0
1 11 LEU QD 3 no 100.0 100.0 24.300 24.303 0.003 36 19 no 0.486 0 0
1 12 GLN QB 70 no 100.0 62.5 4.203 6.723 2.520 13 4 no 0.726 0 4
1 12 GLN QE 203 no 100.0 97.7 0.884 0.905 0.021 4 4 no 0.000 0 0
1 12 GLN QG 20 yes 95.0 48.8 2.463 5.044 2.580 20 11 yes 1.132 1 9
1 13 TYR QB 21 yes 100.0 99.4 3.055 3.073 0.018 20 12 no 0.130 0 0
1 13 TYR QD 14 no 100.0 97.9 58.778 60.031 1.253 23 14 no 0.109 0 0
1 13 TYR QE 29 no 100.0 95.8 56.270 58.717 2.447 19 13 no 0.258 0 0
1 14 LEU QB 72 yes 100.0 99.1 1.512 1.526 0.014 13 5 no 0.174 0 0
1 14 LEU QD 9 no 100.0 98.9 32.762 33.140 0.378 27 14 no 0.400 0 0
1 15 LEU QB 137 no 100.0 100.0 0.175 0.175 0.000 8 1 no 0.000 0 0
1 15 LEU QD 34 no 100.0 96.2 19.892 20.680 0.788 18 9 no 0.058 0 0
1 16 ARG QB 174 no 100.0 96.4 0.515 0.534 0.019 6 2 no 0.141 0 0
1 16 ARG QD 123 yes 75.0 76.8 3.836 4.995 1.160 10 7 yes 1.751 5 14
1 16 ARG QG 108 yes 100.0 78.8 0.434 0.550 0.116 11 7 no 0.240 0 0
1 17 VAL QG 11 no 100.0 98.9 21.726 21.967 0.241 24 12 no 0.190 0 0
1 18 VAL QG 6 no 100.0 99.4 15.474 15.568 0.094 31 15 no 0.218 0 0
1 19 LEU QB 35 yes 100.0 100.0 1.972 1.972 0.000 17 6 no 0.010 0 0
1 19 LEU QD 2 no 100.0 73.1 1.890 2.586 0.696 42 18 no 0.447 0 0
1 20 LYS QB 114 no 45.0 60.7 0.801 1.319 0.518 10 1 yes 1.306 17 18
1 20 LYS QG 192 no 40.0 8.9 0.005 0.061 0.056 4 1 no 0.503 0 1
1 22 LEU QB 41 no 100.0 94.9 2.786 2.936 0.150 16 3 no 0.368 0 0
1 22 LEU QD 5 no 100.0 96.3 45.295 47.032 1.737 31 15 no 0.432 0 0
1 23 TRP QB 30 no 100.0 51.3 1.474 2.874 1.401 18 5 yes 1.311 1 1
1 24 LYS QB 58 yes 95.0 92.2 1.756 1.905 0.149 14 7 no 0.874 0 1
1 24 LYS QD 220 no 70.0 10.4 0.010 0.093 0.083 2 1 no 0.583 0 2
1 24 LYS QE 162 no 70.0 39.3 0.139 0.353 0.214 7 5 yes 1.710 1 4
1 24 LYS QG 43 yes 90.0 83.0 0.532 0.641 0.109 16 8 no 0.765 0 4
1 25 HIS QB 85 yes 100.0 78.3 0.296 0.378 0.082 12 3 no 0.289 0 0
1 26 GLN QB 173 yes 90.0 91.3 3.365 3.685 0.320 6 2 yes 1.003 1 5
1 26 GLN QE 215 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 26 GLN QG 94 yes 85.0 74.3 0.844 1.136 0.292 12 6 no 0.791 0 7
1 27 PHE QB 54 yes 100.0 99.4 2.516 2.532 0.016 14 5 no 0.149 0 0
1 27 PHE QD 37 no 100.0 93.6 43.202 46.133 2.931 17 8 yes 1.413 3 5
1 27 PHE QE 133 no 100.0 93.6 21.634 23.112 1.478 9 4 no 0.989 0 3
1 29 TRP QB 136 no 100.0 96.5 1.473 1.527 0.054 8 1 no 0.260 0 0
1 30 PRO QB 134 no 100.0 100.0 0.012 0.012 0.000 9 5 no 0.000 0 0
1 30 PRO QD 12 no 100.0 96.3 0.062 0.065 0.002 23 9 no 0.260 0 0
1 30 PRO QG 28 no 100.0 74.8 0.122 0.164 0.041 19 12 no 0.195 0 0
1 31 PHE QB 84 yes 100.0 100.0 0.122 0.122 0.000 12 3 no 0.000 0 0
1 31 PHE QD 27 no 100.0 100.0 40.566 40.583 0.018 19 11 no 0.026 0 0
1 31 PHE QE 40 no 100.0 98.6 49.540 50.237 0.697 17 11 no 0.248 0 0
1 32 GLN QB 152 yes 95.0 95.7 0.846 0.884 0.038 7 2 no 0.797 0 1
1 32 GLN QE 227 no 95.0 96.6 0.724 0.749 0.026 1 0 no 0.524 0 1
1 32 GLN QG 116 yes 100.0 99.3 1.459 1.470 0.011 10 2 no 0.236 0 0
1 33 GLN QB 172 yes 80.0 79.1 1.899 2.401 0.503 6 2 no 0.541 0 2
1 33 GLN QE 178 no 50.0 59.0 0.293 0.497 0.203 6 4 yes 1.152 3 13
1 33 GLN QG 124 yes 80.0 60.0 0.600 1.000 0.401 10 8 no 0.906 0 4
1 34 PRO QB 158 no 80.0 8.3 0.022 0.264 0.242 7 4 no 0.305 0 0
1 34 PRO QD 47 no 70.0 2.2 0.062 2.863 2.801 16 11 yes 1.367 4 13
1 34 PRO QG 176 yes 100.0 96.9 0.259 0.267 0.008 6 3 no 0.146 0 0
1 35 VAL QG 39 no 100.0 99.8 8.536 8.551 0.015 17 10 no 0.198 0 0
1 36 ASP QB 147 no 100.0 41.3 0.858 2.079 1.221 8 6 yes 1.261 16 22
1 38 VAL QG 115 no 95.0 93.3 9.700 10.400 0.700 10 2 yes 2.624 2 4
1 39 LYS QB 110 no 100.0 93.8 0.624 0.666 0.041 11 8 no 0.785 0 1
1 39 LYS QD 210 no 55.0 57.5 0.698 1.214 0.516 3 2 yes 0.764 0 12
1 39 LYS QE 189 yes 90.0 80.2 0.532 0.662 0.131 5 4 no 0.868 0 4
1 39 LYS QG 144 yes 100.0 43.9 0.174 0.398 0.223 8 4 no 0.583 0 2
1 40 LEU QB 155 no 100.0 100.0 1.860 1.861 0.001 7 3 no 0.031 0 0
1 40 LEU QD 75 no 100.0 100.0 4.559 4.560 0.000 13 7 no 0.034 0 0
1 41 ASN QB 132 no 95.0 79.9 0.368 0.460 0.092 9 4 no 0.603 0 2
1 41 ASN QD 202 no 100.0 95.1 0.032 0.033 0.002 4 4 no 0.436 0 0
1 42 LEU QB 99 yes 100.0 97.8 0.270 0.276 0.006 12 8 no 0.217 0 0
1 42 LEU QD 16 no 100.0 95.3 9.046 9.496 0.451 22 11 no 0.646 0 1
1 43 PRO QB 216 yes 100.0 100.0 0.388 0.388 0.000 2 0 no 0.000 0 0
1 43 PRO QD 157 yes 95.0 94.6 0.367 0.388 0.021 7 4 no 0.646 0 1
1 43 PRO QG 197 yes 95.0 91.6 0.609 0.665 0.056 4 2 no 0.760 0 1
1 44 ASP QB 131 no 50.0 0.6 0.009 1.579 1.570 9 4 yes 1.886 9 9
1 45 TYR QB 71 no 60.0 11.2 0.001 0.011 0.009 13 5 no 0.217 0 0
1 45 TYR QD 50 no 100.0 100.0 54.016 54.018 0.002 15 12 no 0.141 0 0
1 45 TYR QE 22 no 100.0 99.4 90.612 91.131 0.519 20 15 no 0.165 0 0
1 46 TYR QB 143 yes 100.0 75.2 0.130 0.172 0.043 8 3 no 0.206 0 0
1 46 TYR QD 79 no 100.0 99.9 34.932 34.964 0.032 13 9 no 0.081 0 0
1 46 TYR QE 78 no 100.0 99.9 78.624 78.701 0.078 13 9 no 0.316 0 0
1 47 LYS QB 120 no 80.0 77.8 1.167 1.500 0.334 10 3 no 0.904 0 8
1 47 LYS QD 209 no 55.0 4.6 0.075 1.642 1.567 3 2 no 0.361 0 0
1 47 LYS QE 196 no 70.0 43.9 0.745 1.697 0.952 4 2 yes 1.713 10 21
1 47 LYS QG 148 no 45.0 4.6 0.018 0.387 0.370 7 1 no 0.598 0 3
1 48 ILE QG 165 no 100.0 100.0 0.176 0.176 0.000 6 0 no 0.005 0 0
1 49 ILE QG 113 no 100.0 99.8 0.378 0.379 0.001 10 1 no 0.057 0 0
1 50 LYS QB 135 yes 100.0 100.0 0.384 0.384 0.000 8 1 no 0.000 0 0
1 50 LYS QD 195 no 50.0 54.5 0.337 0.618 0.281 4 2 yes 0.746 0 23
1 50 LYS QE 219 no 55.0 9.1 0.033 0.368 0.335 2 1 no 0.744 0 8
1 50 LYS QG 151 yes 100.0 79.1 0.773 0.977 0.204 7 2 yes 0.631 0 10
1 52 PRO QB 63 yes 100.0 97.4 1.207 1.239 0.032 14 10 no 0.143 0 0
1 52 PRO QD 33 no 100.0 46.8 0.209 0.446 0.238 18 8 no 0.082 0 0
1 52 PRO QG 46 no 100.0 95.6 1.302 1.362 0.060 16 10 no 0.233 0 0
1 53 MET QB 126 yes 100.0 100.0 0.167 0.167 0.000 9 0 no 0.000 0 0
1 53 MET QG 112 no 100.0 99.8 1.376 1.378 0.002 10 1 no 0.122 0 0
1 54 ASP QB 125 no 15.0 82.3 0.005 0.006 0.001 9 0 no 0.106 0 0
1 55 MET QB 87 yes 100.0 98.6 2.193 2.223 0.031 12 4 no 0.216 0 0
1 55 MET QG 42 no 100.0 76.3 0.621 0.814 0.193 16 7 no 0.068 0 0
1 56 GLY QA 139 no 100.0 100.0 0.025 0.025 0.000 8 2 no 0.477 0 0
1 58 ILE QG 102 yes 100.0 100.0 1.169 1.169 0.000 11 0 no 0.000 0 0
1 59 LYS QB 93 no 40.0 3.9 0.004 0.109 0.105 12 6 no 0.447 0 0
1 59 LYS QD 98 no 50.0 11.9 0.082 0.690 0.608 12 7 yes 1.114 2 18
1 59 LYS QE 201 no 80.0 84.8 0.033 0.039 0.006 4 4 no 0.000 0 0
1 59 LYS QG 57 no 60.0 18.9 0.517 2.730 2.213 14 6 yes 1.828 16 18
1 60 LYS QB 169 no 65.0 93.7 1.005 1.073 0.068 6 1 no 0.362 0 0
1 60 LYS QD 205 yes 85.0 73.8 0.747 1.011 0.265 3 0 yes 1.293 3 3
1 60 LYS QE 218 no 80.0 41.2 0.257 0.625 0.367 2 1 yes 1.212 2 10
1 60 LYS QG 171 no 55.0 7.6 0.026 0.342 0.316 6 2 no 0.907 0 8
1 61 ARG QB 92 no 80.0 51.9 0.075 0.145 0.070 12 6 no 0.668 0 3
1 61 ARG QD 101 yes 80.0 79.9 1.319 1.650 0.331 12 9 yes 1.036 3 8
1 61 ARG QG 91 yes 95.0 95.0 0.225 0.237 0.012 12 6 no 0.374 0 0
1 62 LEU QB 89 yes 100.0 93.6 0.275 0.294 0.019 12 5 no 0.138 0 0
1 62 LEU QD 26 no 100.0 99.0 11.773 11.889 0.117 19 10 no 0.633 0 3
1 63 GLU QB 130 yes 100.0 98.4 0.842 0.856 0.014 9 4 no 0.131 0 0
1 63 GLU QG 161 no 95.0 99.1 1.058 1.067 0.009 7 5 no 0.403 0 0
1 64 ASN QB 181 yes 85.0 77.7 0.321 0.413 0.092 5 0 no 0.660 0 3
1 65 ASN QB 170 yes 100.0 99.1 2.766 2.791 0.025 6 2 no 0.223 0 0
1 66 TYR QB 142 yes 100.0 100.0 1.503 1.503 0.000 8 3 no 0.000 0 0
1 66 TYR QD 109 no 100.0 96.7 41.752 43.190 1.438 11 8 no 0.060 0 0
1 66 TYR QE 163 no 100.0 100.0 33.619 33.622 0.003 7 6 no 0.086 0 0
1 67 TYR QB 60 yes 100.0 97.2 1.106 1.138 0.032 14 8 no 0.204 0 0
1 67 TYR QD 97 no 100.0 100.0 23.232 23.243 0.011 12 7 no 0.163 0 0
1 67 TYR QE 96 no 100.0 97.7 34.359 35.151 0.792 12 7 no 0.204 0 0
1 68 TRP QB 180 yes 90.0 89.8 2.715 3.023 0.308 5 0 yes 1.520 2 6
1 69 ASN QB 186 no 60.0 59.2 0.534 0.902 0.368 5 2 yes 1.290 7 11
1 69 ASN QD 214 yes 100.0 100.0 0.745 0.745 0.000 3 3 no 0.000 0 0
1 71 GLN QB 129 yes 100.0 45.4 0.225 0.495 0.270 9 3 no 0.466 0 0
1 71 GLN QG 119 yes 100.0 63.0 0.165 0.262 0.097 10 3 no 0.466 0 0
1 72 GLU QB 141 yes 85.0 95.2 0.765 0.804 0.039 8 3 no 0.429 0 0
1 72 GLU QG 128 yes 100.0 84.4 8.532 10.105 1.574 9 3 yes 1.445 10 11
1 73 CYS QB 56 yes 85.0 85.9 0.967 1.125 0.158 14 6 no 0.633 0 4
1 74 ILE QG 82 yes 100.0 97.9 4.726 4.828 0.102 12 1 no 0.400 0 0
1 75 GLN QB 103 yes 100.0 94.0 2.002 2.130 0.128 11 1 no 0.324 0 0
1 75 GLN QE 223 no 70.0 100.0 0.050 0.050 0.000 2 2 no 0.000 0 0
1 75 GLN QG 150 no 70.0 73.7 1.969 2.673 0.704 7 2 yes 1.847 14 43
1 76 ASP QB 65 no 100.0 100.0 0.688 0.688 0.000 13 0 no 0.000 0 0
1 77 PHE QB 68 yes 100.0 99.2 1.734 1.747 0.013 13 3 no 0.142 0 0
1 77 PHE QD 23 no 100.0 98.6 46.562 47.202 0.640 19 6 no 0.278 0 0
1 77 PHE QE 19 no 100.0 96.8 64.312 66.416 2.105 21 12 no 0.264 0 0
1 78 ASN QB 86 yes 95.0 67.1 2.040 3.039 0.999 12 4 yes 1.150 1 3
1 78 ASN QD 185 no 100.0 100.0 1.834 1.834 0.000 5 2 no 0.000 0 0
1 80 MET QB 67 yes 100.0 98.3 1.213 1.234 0.021 13 3 no 0.262 0 0
1 80 MET QG 127 no 80.0 82.3 0.668 0.811 0.143 9 3 no 0.840 0 4
1 81 PHE QB 140 yes 100.0 100.0 3.140 3.140 0.000 8 3 no 0.000 0 0
1 81 PHE QD 49 no 100.0 100.0 46.108 46.114 0.005 15 9 no 0.103 0 0
1 81 PHE QE 44 no 100.0 100.0 33.434 33.434 0.000 16 9 no 0.010 0 0
1 83 ASN QB 111 yes 75.0 53.9 0.373 0.693 0.320 10 1 yes 1.120 5 6
1 83 ASN QD 226 no 75.0 29.1 0.243 0.836 0.592 1 0 yes 1.586 5 5
1 84 CYS QB 53 yes 95.0 89.7 0.728 0.812 0.084 14 5 no 0.932 0 1
1 85 TYR QB 83 yes 100.0 94.9 1.471 1.549 0.079 12 2 no 0.208 0 0
1 85 TYR QD 90 no 100.0 99.8 43.734 43.804 0.070 12 6 no 0.932 0 1
1 85 TYR QE 74 no 100.0 99.9 54.942 54.971 0.029 13 7 no 0.214 0 0
1 86 ILE QG 51 yes 100.0 97.1 1.778 1.832 0.054 14 0 no 0.228 0 0
1 87 TYR QB 31 yes 100.0 90.6 2.085 2.302 0.217 18 6 no 0.505 0 1
1 87 TYR QD 55 no 100.0 100.0 33.220 33.220 0.000 14 6 no 0.000 0 0
1 87 TYR QE 122 no 100.0 99.7 33.203 33.306 0.104 10 6 no 0.339 0 0
1 88 ASN QB 168 yes 100.0 98.7 0.811 0.821 0.010 6 1 no 0.132 0 0
1 89 LYS QB 149 no 95.0 86.7 0.415 0.478 0.064 7 2 no 0.232 0 0
1 89 LYS QD 208 no 65.0 83.3 0.312 0.374 0.062 3 2 yes 1.038 2 6
1 89 LYS QE 222 no 30.0 0.5 0.000 0.039 0.038 2 2 no 0.000 0 0
1 89 LYS QG 177 no 95.0 87.8 1.557 1.774 0.217 6 4 yes 1.023 1 1
1 90 PRO QB 154 yes 100.0 93.8 1.274 1.358 0.084 7 3 no 0.145 0 0
1 90 PRO QD 62 yes 100.0 57.9 1.249 2.157 0.908 14 10 yes 1.222 4 5
1 90 PRO QG 175 no 100.0 87.1 0.269 0.309 0.040 6 3 no 0.228 0 0
1 91 GLY QA 187 yes 100.0 96.7 0.176 0.182 0.006 5 3 no 0.151 0 0
1 92 ASP QB 167 yes 100.0 99.9 4.565 4.569 0.004 6 1 no 0.105 0 0
1 93 ASP QB 166 no 35.0 14.1 0.059 0.420 0.361 6 1 no 0.964 0 7
1 94 ILE QG 81 yes 100.0 99.3 3.273 3.296 0.023 12 1 no 0.212 0 0
1 95 VAL QG 8 no 100.0 99.5 24.776 24.895 0.119 27 10 no 0.086 0 0
1 96 LEU QB 80 no 100.0 99.1 3.939 3.973 0.034 12 1 no 0.193 0 0
1 96 LEU QD 36 no 100.0 98.7 17.213 17.441 0.228 17 8 no 0.426 0 0
1 97 MET QB 52 no 100.0 100.0 0.980 0.980 0.000 14 4 no 0.000 0 0
1 97 MET QG 118 no 65.0 90.1 0.321 0.356 0.035 10 3 no 0.334 0 0
1 99 GLU QB 77 no 100.0 97.1 1.213 1.250 0.036 13 8 no 0.214 0 0
1 99 GLU QG 73 yes 100.0 96.3 0.398 0.413 0.015 13 7 no 0.171 0 0
1 101 LEU QB 24 no 100.0 98.4 0.358 0.364 0.006 19 8 no 0.100 0 0
1 101 LEU QD 1 no 100.0 100.0 7.471 7.471 0.000 43 20 no 0.079 0 0
1 102 GLU QB 105 no 100.0 97.0 1.239 1.278 0.039 11 4 no 0.251 0 0
1 102 GLU QG 107 no 95.0 36.2 0.031 0.085 0.054 11 7 no 0.336 0 0
1 103 LYS QB 194 yes 100.0 73.1 0.548 0.750 0.202 4 2 yes 0.754 0 10
1 103 LYS QD 225 no 35.0 99.9 0.124 0.125 0.000 1 0 no 0.050 0 0
1 103 LYS QE 200 no 65.0 5.4 0.040 0.737 0.697 4 3 no 0.300 0 0
1 103 LYS QG 153 no 65.0 11.0 0.109 0.988 0.880 7 3 yes 1.139 3 17
1 104 LEU QB 69 yes 100.0 99.5 1.595 1.603 0.008 13 4 no 0.092 0 0
1 104 LEU QD 13 no 100.0 97.1 8.835 9.098 0.264 23 12 no 0.038 0 0
1 105 PHE QB 32 yes 100.0 88.2 1.170 1.326 0.156 18 8 no 0.432 0 0
1 105 PHE QD 38 no 100.0 99.9 45.778 45.841 0.063 17 9 no 0.336 0 0
1 105 PHE QE 95 no 100.0 99.9 18.088 18.097 0.009 12 7 no 0.139 0 0
1 106 LEU QB 104 yes 100.0 99.3 1.851 1.864 0.013 11 3 no 0.119 0 0
1 106 LEU QD 59 no 100.0 100.0 16.105 16.105 0.000 14 8 no 0.000 0 0
1 107 GLN QB 25 no 100.0 98.1 2.957 3.014 0.057 19 9 no 0.252 0 0
1 107 GLN QE 190 no 60.0 100.0 0.047 0.047 0.000 5 5 no 0.000 0 0
1 107 GLN QG 160 no 70.0 86.4 1.124 1.302 0.177 7 5 yes 1.332 14 14
1 108 LYS QB 106 no 100.0 100.0 1.686 1.686 0.000 11 7 no 0.033 0 0
1 108 LYS QD 17 yes 100.0 99.8 6.578 6.592 0.014 22 15 no 0.124 0 0
1 108 LYS QE 15 yes 100.0 96.4 3.098 3.214 0.116 23 16 no 0.246 0 0
1 108 LYS QG 10 yes 100.0 97.7 0.944 0.967 0.023 25 16 no 0.152 0 0
1 109 ILE QG 66 yes 100.0 93.2 6.643 7.126 0.483 13 2 yes 1.698 2 2
1 110 ASN QB 117 yes 90.0 72.1 1.933 2.681 0.748 10 3 yes 1.375 6 10
1 110 ASN QD 193 no 100.0 100.0 0.008 0.008 0.000 4 2 no 0.236 0 0
1 111 GLU QB 138 yes 100.0 99.2 3.644 3.675 0.031 8 2 no 0.184 0 0
1 111 GLU QG 191 yes 100.0 99.7 1.842 1.848 0.006 4 0 no 0.088 0 0
1 112 LEU QB 18 yes 100.0 91.3 0.228 0.250 0.022 21 11 no 0.150 0 0
1 112 LEU QD 4 no 100.0 78.5 3.803 4.845 1.042 35 20 no 0.476 0 0
1 113 PRO QB 76 yes 100.0 99.3 3.601 3.627 0.027 13 8 no 0.154 0 0
1 113 PRO QD 7 no 100.0 57.4 1.519 2.646 1.127 29 21 no 0.476 0 0
1 113 PRO QG 48 yes 100.0 99.3 2.173 2.189 0.015 16 13 no 0.128 0 0
1 115 GLU QB 183 no 70.0 46.1 0.179 0.388 0.209 5 1 no 0.765 0 5
1 115 GLU QG 184 no 45.0 30.5 0.876 2.869 1.993 5 2 yes 1.249 6 24
1 116 GLU QB 182 yes 100.0 96.9 0.519 0.536 0.017 5 1 no 0.776 0 2
1 116 GLU QG 207 yes 90.0 89.3 1.238 1.386 0.148 3 1 no 0.776 0 4
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