NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637004 |
6if9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6if9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 263
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 16.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 89.385
_Stereo_assign_list.Total_e_high_states 1716.193
_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 2 SER QB 168 no 100.0 99.9 2.130 2.131 0.001 2 0 no 0.157 0 0
1 3 LYS QB 218 no 75.0 100.0 1.774 1.774 0.000 2 2 no 0.000 0 0
1 3 LYS QE 188 no 75.0 100.0 0.593 0.593 0.000 2 1 no 0.000 0 0
1 5 GLY QA 235 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LYS QB 82 no 100.0 99.7 8.858 8.881 0.023 5 4 no 0.166 0 0
1 7 LYS QD 114 no 100.0 96.8 10.842 11.196 0.354 4 3 no 0.439 0 0
1 7 LYS QE 161 no 100.0 98.5 2.258 2.292 0.034 3 3 no 0.184 0 0
1 7 LYS QG 263 no 100.0 100.0 1.386 1.386 0.000 1 1 no 0.000 0 0
1 8 ILE QG 95 no 100.0 99.9 3.067 3.070 0.003 4 1 no 0.185 0 0
1 10 PHE QB 37 no 100.0 99.0 8.124 8.206 0.082 7 5 no 0.179 0 0
1 10 PHE QD 100 no 100.0 99.9 43.943 44.008 0.065 4 2 no 0.196 0 0
1 10 PHE QE 64 no 100.0 100.0 15.542 15.544 0.002 5 1 no 0.215 0 0
1 11 TYR QB 217 no 100.0 88.9 1.235 1.389 0.155 2 2 no 0.679 0 5
1 11 TYR QD 262 no 100.0 100.0 8.535 8.535 0.000 1 1 no 0.000 0 0
1 11 TYR QE 22 no 100.0 99.9 57.418 57.455 0.036 9 6 no 0.196 0 0
1 12 GLU QB 216 no 100.0 100.0 0.866 0.866 0.000 2 2 no 0.000 0 0
1 12 GLU QG 30 no 100.0 98.8 4.536 4.592 0.056 8 8 no 0.393 0 0
1 13 ASP QB 143 no 100.0 80.0 0.506 0.632 0.126 3 2 no 0.353 0 0
1 14 LYS QB 89 no 100.0 97.2 9.614 9.893 0.279 5 5 yes 0.559 0 10
1 14 LYS QD 88 no 100.0 97.7 6.993 7.155 0.162 5 5 no 0.339 0 0
1 14 LYS QG 87 no 100.0 99.4 4.907 4.936 0.028 5 5 no 0.206 0 0
1 15 ASN QB 59 no 100.0 93.4 4.269 4.573 0.304 6 5 no 0.555 0 6
1 16 PHE QB 160 no 100.0 98.1 3.032 3.090 0.058 3 3 no 0.284 0 0
1 16 PHE QD 126 no 100.0 98.9 32.353 32.700 0.347 4 4 no 0.555 0 6
1 16 PHE QE 215 no 100.0 99.5 13.341 13.407 0.066 2 2 no 0.360 0 0
1 17 GLN QB 113 no 100.0 94.9 5.969 6.287 0.318 4 3 no 0.232 0 0
1 17 GLN QG 112 no 100.0 100.0 5.666 5.666 0.000 4 3 no 0.000 0 0
1 18 GLY QA 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QB 27 no 100.0 99.3 2.307 2.323 0.017 8 6 no 0.175 0 0
1 19 ARG QD 261 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 20 ARG QB 52 no 100.0 94.9 5.470 5.762 0.293 6 4 yes 0.569 0 17
1 20 ARG QD 94 no 100.0 49.5 0.271 0.547 0.276 4 1 yes 0.553 0 13
1 20 ARG QG 260 no 100.0 99.9 2.012 2.013 0.001 1 1 no 0.058 0 0
1 21 TYR QB 125 no 100.0 92.2 3.344 3.628 0.284 4 4 no 0.551 0 9
1 21 TYR QD 111 no 100.0 99.9 31.381 31.422 0.042 4 3 no 0.282 0 0
1 21 TYR QE 42 no 100.0 98.1 46.751 47.642 0.891 7 6 no 0.640 0 3
1 22 ASP QB 71 no 100.0 98.2 13.572 13.822 0.250 5 3 no 0.439 0 0
1 23 CYS QB 159 no 60.0 38.5 0.240 0.624 0.384 3 3 yes 0.680 0 17
1 24 ASP QB 158 no 100.0 96.4 3.472 3.603 0.131 3 3 no 0.410 0 0
1 25 CYS QB 214 no 100.0 60.0 1.554 2.590 1.036 2 2 yes 0.732 0 20
1 26 ASP QB 157 no 100.0 91.9 8.439 9.186 0.747 3 3 yes 0.941 0 20
1 27 CYS QB 213 no 10.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
1 29 ASP QB 63 no 100.0 65.3 1.421 2.178 0.756 5 1 yes 0.845 0 24
1 30 PHE QB 110 yes 100.0 100.0 0.545 0.545 0.000 4 3 no 0.000 0 0
1 30 PHE QD 124 no 100.0 99.2 38.386 38.714 0.328 4 4 no 0.467 0 0
1 30 PHE QE 86 no 100.0 99.4 33.084 33.287 0.203 5 5 no 0.484 0 0
1 31 HIS QB 109 no 100.0 80.4 4.743 5.896 1.153 4 3 yes 0.948 0 20
1 33 TYR QB 156 no 100.0 86.6 2.423 2.799 0.376 3 3 no 0.551 0 9
1 33 TYR QD 132 no 100.0 99.3 7.050 7.103 0.053 3 1 no 0.334 0 0
1 33 TYR QE 187 no 85.0 93.3 1.157 1.241 0.083 2 1 no 0.640 0 3
1 34 LEU QB 123 no 100.0 91.6 6.402 6.992 0.590 4 4 no 0.405 0 0
1 34 LEU QD 1 no 100.0 99.8 32.066 32.116 0.050 13 11 no 0.254 0 0
1 35 SER QB 108 no 100.0 97.5 3.655 3.747 0.092 4 3 no 0.326 0 0
1 36 ARG QB 122 no 100.0 97.8 4.588 4.691 0.103 4 4 no 0.393 0 0
1 37 CYS QB 7 no 100.0 79.6 5.937 7.456 1.519 11 6 yes 1.121 8 42
1 38 ASN QB 155 no 100.0 96.1 4.016 4.177 0.161 3 3 no 0.679 0 5
1 39 SER QB 43 no 100.0 98.3 14.983 15.246 0.263 7 7 no 0.430 0 0
1 41 LYS QB 212 no 100.0 97.5 2.527 2.593 0.066 2 2 no 0.360 0 0
1 41 LYS QD 58 no 100.0 98.9 10.841 10.965 0.124 6 5 no 0.382 0 0
1 41 LYS QE 131 no 100.0 46.3 0.134 0.289 0.155 3 1 no 0.430 0 0
1 41 LYS QG 154 no 100.0 98.3 1.000 1.017 0.017 3 3 no 0.182 0 0
1 42 VAL QG 11 no 100.0 100.0 25.350 25.350 0.000 10 3 no 0.000 0 0
1 43 GLU QB 51 no 100.0 98.8 7.038 7.122 0.084 6 4 no 0.309 0 0
1 43 GLU QG 34 no 100.0 98.3 5.001 5.089 0.088 7 4 no 0.382 0 0
1 44 GLY QA 234 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLY QA 233 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 TRP QB 85 no 100.0 90.8 8.312 9.155 0.842 5 5 yes 0.949 0 20
1 49 VAL QG 29 no 100.0 99.8 15.069 15.092 0.023 8 7 no 0.262 0 0
1 50 TYR QB 186 no 100.0 70.6 3.826 5.419 1.593 2 1 yes 1.614 14 15
1 50 TYR QE 185 no 100.0 96.3 11.307 11.742 0.436 2 1 yes 0.826 0 17
1 51 GLU QB 232 no 95.0 60.7 4.678 7.707 3.029 1 0 yes 2.196 14 14
1 51 GLU QG 84 no 100.0 88.4 4.040 4.571 0.531 5 5 yes 0.871 0 20
1 52 ARG QB 259 no 85.0 77.5 0.777 1.002 0.226 1 1 no 0.000 0 0
1 53 PRO QB 153 no 100.0 100.0 2.418 2.418 0.000 3 3 no 0.000 0 0
1 53 PRO QD 121 no 100.0 100.0 2.486 2.486 0.001 4 4 no 0.068 0 0
1 53 PRO QG 258 no 100.0 100.0 0.115 0.115 0.000 1 1 no 0.000 0 0
1 55 PHE QB 211 no 100.0 33.4 7.510 22.499 14.989 2 2 yes 3.717 20 26
1 58 TYR QB 83 no 100.0 57.1 20.072 35.153 15.081 5 5 yes 4.103 20 26
1 58 TYR QD 166 no 100.0 96.4 6.440 6.681 0.241 2 0 no 0.951 0 6
1 59 MET QB 165 yes 100.0 100.0 0.135 0.135 0.000 2 0 no 0.000 0 0
1 59 MET QG 142 no 100.0 96.2 5.115 5.318 0.203 3 2 no 0.786 0 3
1 60 TYR QB 210 no 100.0 98.6 1.545 1.568 0.023 2 2 no 0.304 0 0
1 60 TYR QE 209 no 100.0 94.5 24.486 25.919 1.432 2 2 yes 0.998 0 23
1 61 ILE QG 93 no 100.0 100.0 0.485 0.485 0.000 4 1 no 0.000 0 0
1 62 LEU QB 141 no 100.0 98.6 2.114 2.143 0.029 3 2 no 0.014 0 0
1 62 LEU QD 45 no 100.0 100.0 7.977 7.978 0.001 6 3 no 0.094 0 0
1 63 PRO QB 164 no 100.0 98.7 0.199 0.201 0.003 2 0 no 0.082 0 0
1 63 PRO QD 140 no 100.0 51.7 0.998 1.932 0.934 3 2 yes 1.227 7 20
1 64 GLN QG 184 no 100.0 99.8 4.072 4.078 0.007 2 1 no 0.126 0 0
1 65 GLY QA 231 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLU QB 120 no 100.0 83.0 0.700 0.843 0.143 4 4 no 0.379 0 0
1 67 TYR QB 66 no 100.0 98.4 8.453 8.592 0.139 5 2 no 0.416 0 0
1 67 TYR QD 99 no 100.0 99.8 39.997 40.066 0.069 4 2 no 0.422 0 0
1 67 TYR QE 98 no 100.0 71.6 0.131 0.183 0.052 4 2 no 0.365 0 0
1 68 PRO QB 119 no 100.0 87.0 2.999 3.447 0.449 4 4 yes 0.579 0 12
1 68 PRO QD 36 no 100.0 99.4 10.197 10.257 0.060 7 5 no 0.296 0 0
1 68 PRO QG 152 no 100.0 92.3 1.112 1.205 0.093 3 3 no 0.379 0 0
1 69 GLU QB 208 no 100.0 99.9 0.399 0.400 0.000 2 2 no 0.074 0 0
1 69 GLU QG 9 no 100.0 96.9 21.200 21.879 0.679 11 10 yes 0.725 0 20
1 70 TYR QB 163 no 50.0 22.4 0.250 1.116 0.866 2 0 yes 1.396 10 18
1 70 TYR QD 207 no 100.0 99.9 15.455 15.465 0.010 2 2 no 0.189 0 0
1 70 TYR QE 151 no 100.0 99.2 33.523 33.804 0.281 3 3 no 0.633 0 4
1 71 GLN QB 150 no 100.0 97.3 7.167 7.363 0.196 3 3 no 0.633 0 4
1 71 GLN QG 118 no 100.0 99.7 2.412 2.420 0.008 4 4 no 0.335 0 0
1 72 ARG QB 57 no 100.0 92.1 0.944 1.025 0.080 6 5 no 0.422 0 0
1 72 ARG QD 107 no 100.0 99.8 4.092 4.101 0.010 4 3 no 0.204 0 0
1 72 ARG QG 206 no 100.0 99.8 3.715 3.721 0.007 2 2 no 0.335 0 0
1 75 GLY QA 230 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LEU QB 257 no 45.0 46.2 0.019 0.040 0.022 1 1 no 0.531 0 1
1 76 LEU QD 106 no 90.0 99.5 7.608 7.645 0.037 4 3 no 0.304 0 0
1 77 ASN QB 70 no 100.0 87.4 1.574 1.800 0.226 5 3 no 0.601 0 9
1 79 ARG QB 256 no 100.0 92.6 3.952 4.266 0.314 1 1 no 0.519 0 3
1 79 ARG QD 205 no 15.0 79.3 0.214 0.270 0.056 2 2 no 0.540 0 1
1 79 ARG QG 117 no 100.0 99.6 2.529 2.541 0.011 4 4 no 0.250 0 0
1 80 LEU QB 105 no 100.0 84.4 3.555 4.213 0.657 4 3 yes 0.735 0 11
1 80 LEU QD 17 no 100.0 99.9 3.014 3.016 0.002 9 3 no 0.127 0 0
1 81 SER QB 15 yes 100.0 98.8 0.960 0.972 0.012 10 8 no 0.250 0 0
1 83 CYS QB 26 no 100.0 90.8 8.866 9.759 0.893 8 6 yes 1.055 4 20
1 84 ARG QB 130 no 100.0 99.0 8.650 8.735 0.085 3 1 no 0.369 0 0
1 84 ARG QD 255 no 75.0 93.0 0.277 0.297 0.021 1 1 no 0.214 0 0
1 84 ARG QG 229 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 VAL QG 5 no 100.0 100.0 7.231 7.231 0.000 11 3 no 0.000 0 0
1 87 HIS QB 35 no 100.0 99.5 6.610 6.641 0.031 7 5 no 0.218 0 0
1 88 LEU QB 50 no 100.0 94.7 3.878 4.096 0.218 6 4 no 0.781 0 2
1 88 LEU QD 81 no 100.0 100.0 3.834 3.834 0.000 5 4 no 0.029 0 0
1 89 PRO QB 14 no 90.0 78.9 0.312 0.395 0.083 10 7 no 0.540 0 4
1 89 PRO QD 10 no 100.0 97.0 9.766 10.067 0.301 10 3 no 0.641 0 3
1 89 PRO QG 21 no 100.0 95.7 6.197 6.477 0.279 9 5 no 0.603 0 7
1 90 SER QB 204 no 80.0 94.5 1.055 1.116 0.061 2 2 no 0.781 0 2
1 91 GLY QA 228 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 GLY QA 227 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 GLN QB 139 no 100.0 91.1 12.476 13.698 1.223 3 2 no 0.526 0 1
1 93 GLN QG 226 no 100.0 98.6 1.696 1.721 0.025 1 0 no 0.380 0 0
1 94 TYR QB 23 no 85.0 22.5 0.361 1.603 1.242 9 8 yes 1.356 10 26
1 94 TYR QD 138 no 95.0 94.7 3.557 3.757 0.200 3 2 no 0.942 0 3
1 95 LYS QB 92 no 100.0 98.6 7.444 7.547 0.103 4 1 no 0.661 0 1
1 95 LYS QD 90 no 85.0 30.6 0.001 0.004 0.003 4 0 no 0.086 0 0
1 95 LYS QE 62 no 100.0 98.9 5.183 5.242 0.058 5 1 no 0.270 0 0
1 95 LYS QG 183 no 100.0 100.0 0.082 0.082 0.000 2 1 no 0.476 0 0
1 97 GLN QB 80 no 100.0 99.7 2.624 2.632 0.008 5 4 no 0.225 0 0
1 97 GLN QG 69 no 100.0 99.0 5.065 5.113 0.049 5 3 no 0.313 0 0
1 99 PHE QB 149 no 95.0 65.4 0.326 0.498 0.173 3 3 no 0.442 0 0
1 99 PHE QE 182 no 50.0 99.5 3.623 3.642 0.019 2 1 no 0.281 0 0
1 100 GLU QB 28 no 100.0 99.7 9.858 9.891 0.032 8 7 no 0.310 0 0
1 100 GLU QG 203 no 100.0 99.9 3.569 3.572 0.004 2 2 no 0.118 0 0
1 101 LYS QB 104 no 100.0 100.0 2.541 2.541 0.000 4 3 no 0.027 0 0
1 101 LYS QD 202 no 100.0 100.0 1.524 1.524 0.000 2 2 no 0.040 0 0
1 101 LYS QE 254 no 100.0 100.0 1.358 1.359 0.001 1 1 no 0.058 0 0
1 101 LYS QG 181 no 100.0 99.7 2.712 2.721 0.009 2 1 no 0.144 0 0
1 102 GLY QA 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 ASP QB 20 no 100.0 99.7 7.864 7.885 0.021 9 5 no 0.196 0 0
1 104 PHE QB 253 no 85.0 98.7 1.166 1.181 0.015 1 1 no 0.281 0 0
1 104 PHE QD 252 no 80.0 98.8 6.352 6.429 0.077 1 1 no 0.559 0 4
1 104 PHE QE 201 no 100.0 98.5 10.962 11.128 0.166 2 2 no 0.330 0 0
1 105 SER QB 41 no 100.0 100.0 3.723 3.723 0.000 7 6 no 0.040 0 0
1 106 GLY QA 224 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 GLN QB 19 no 100.0 99.9 13.968 13.981 0.012 9 5 no 0.194 0 0
1 107 GLN QG 148 no 100.0 99.1 1.684 1.700 0.015 3 3 no 0.190 0 0
1 108 MET QB 180 no 100.0 100.0 3.040 3.041 0.000 2 1 no 0.047 0 0
1 108 MET QG 179 no 100.0 97.3 3.791 3.897 0.106 2 1 no 0.439 0 0
1 109 TYR QB 178 no 100.0 100.0 1.097 1.097 0.000 2 1 no 0.063 0 0
1 109 TYR QD 251 no 100.0 99.9 16.027 16.036 0.010 1 1 no 0.141 0 0
1 110 GLU QB 177 no 100.0 99.8 3.002 3.009 0.007 2 1 no 0.130 0 0
1 110 GLU QG 176 no 100.0 95.4 3.777 3.960 0.183 2 1 no 0.565 0 2
1 116 PRO QB 116 no 100.0 99.1 3.924 3.960 0.036 4 4 no 0.218 0 0
1 116 PRO QD 200 no 100.0 98.9 5.673 5.738 0.065 2 2 no 0.446 0 0
1 116 PRO QG 250 no 100.0 99.9 2.587 2.590 0.003 1 1 no 0.119 0 0
1 117 SER QB 16 no 100.0 71.0 1.564 2.202 0.638 10 9 no 0.724 0 5
1 118 ILE QG 129 no 100.0 99.9 6.515 6.521 0.006 3 1 no 0.132 0 0
1 119 MET QB 249 no 95.0 99.9 0.465 0.465 0.000 1 1 no 0.064 0 0
1 119 MET QG 248 no 90.0 99.7 1.066 1.069 0.003 1 1 no 0.235 0 0
1 120 GLU QB 79 no 100.0 30.2 0.093 0.308 0.215 5 4 no 0.448 0 0
1 120 GLU QG 199 no 100.0 88.7 1.562 1.760 0.198 2 2 no 0.543 0 3
1 121 GLN QB 198 no 10.0 76.3 0.289 0.379 0.090 2 2 no 0.724 0 2
1 121 GLN QG 247 no 90.0 97.7 2.810 2.875 0.065 1 1 no 0.446 0 0
1 122 PHE QB 61 no 100.0 98.6 8.802 8.926 0.124 6 6 no 0.430 0 0
1 122 PHE QE 175 no 100.0 100.0 24.346 24.347 0.001 2 1 no 0.067 0 0
1 123 HIS QB 246 no 85.0 99.7 2.309 2.315 0.006 1 1 no 0.190 0 0
1 124 MET QB 4 no 100.0 98.9 15.678 15.855 0.177 11 3 no 0.456 0 0
1 124 MET QG 78 no 100.0 99.2 10.256 10.338 0.082 5 4 no 0.430 0 0
1 125 ARG QB 49 no 100.0 99.4 12.482 12.558 0.076 6 4 no 0.325 0 0
1 125 ARG QD 245 no 100.0 100.0 1.854 1.854 0.001 1 1 no 0.049 0 0
1 125 ARG QG 244 no 100.0 99.9 2.573 2.575 0.002 1 1 no 0.089 0 0
1 126 GLU QB 197 no 100.0 100.0 0.066 0.066 0.000 2 2 no 0.000 0 0
1 126 GLU QG 24 no 100.0 99.4 14.353 14.438 0.085 8 5 no 0.325 0 0
1 127 ILE QG 223 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 129 SER QB 103 yes 95.0 70.3 0.741 1.054 0.313 4 3 yes 1.318 3 5
1 131 LYS QB 137 no 100.0 97.9 0.348 0.356 0.008 3 2 no 0.225 0 0
1 131 LYS QD 174 no 100.0 93.8 1.494 1.593 0.098 2 1 no 0.559 0 4
1 131 LYS QE 173 no 100.0 99.8 1.398 1.400 0.002 2 1 no 0.116 0 0
1 131 LYS QG 128 no 75.0 71.4 0.250 0.350 0.100 3 1 no 0.502 0 2
1 132 VAL QG 77 no 100.0 99.1 12.767 12.881 0.114 5 4 no 0.476 0 0
1 134 GLU QB 13 no 90.0 90.4 3.795 4.198 0.404 10 7 yes 0.873 0 14
1 134 GLU QG 40 no 80.0 90.9 2.277 2.505 0.228 7 6 yes 1.117 1 6
1 135 GLY QA 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 VAL QG 2 no 100.0 100.0 2.828 2.828 0.000 12 6 no 0.000 0 0
1 137 TRP QB 68 no 40.0 20.1 0.101 0.500 0.400 5 3 yes 0.960 0 12
1 138 ILE QG 172 no 55.0 99.3 2.621 2.639 0.018 2 1 no 0.233 0 0
1 139 PHE QB 147 no 100.0 96.2 1.132 1.176 0.045 3 3 no 0.497 0 0
1 140 TYR QB 243 no 100.0 68.6 1.766 2.576 0.810 1 1 yes 1.390 2 2
1 140 TYR QE 136 no 100.0 99.9 21.238 21.266 0.027 3 2 no 0.167 0 0
1 141 GLU QB 48 no 100.0 99.5 10.884 10.941 0.057 6 4 no 0.370 0 0
1 141 GLU QG 76 no 100.0 98.5 2.592 2.631 0.039 5 4 no 0.387 0 0
1 142 LEU QB 39 no 100.0 98.5 2.390 2.427 0.037 7 6 no 0.349 0 0
1 142 LEU QD 8 no 100.0 100.0 18.705 18.705 0.000 11 8 no 0.000 0 0
1 143 PRO QB 3 no 100.0 76.2 10.588 13.895 3.308 12 7 yes 2.134 4 20
1 143 PRO QD 6 no 100.0 98.2 7.233 7.367 0.134 11 6 no 0.451 0 0
1 143 PRO QG 196 no 100.0 99.0 0.796 0.805 0.008 2 2 no 0.304 0 0
1 144 ASN QB 56 no 100.0 96.6 8.689 8.993 0.303 6 5 yes 0.616 0 11
1 145 TYR QE 242 no 100.0 99.9 11.962 11.970 0.008 1 1 no 0.218 0 0
1 146 ARG QB 12 no 100.0 98.1 1.182 1.205 0.022 10 7 no 0.349 0 0
1 146 ARG QD 75 no 60.0 97.0 1.160 1.196 0.036 5 4 no 0.517 0 1
1 146 ARG QG 241 no 95.0 90.5 2.450 2.708 0.258 1 1 no 0.561 0 2
1 147 GLY QA 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 ARG QB 195 no 100.0 94.0 3.652 3.885 0.233 2 2 no 0.615 0 3
1 148 ARG QD 240 no 40.0 97.9 0.626 0.639 0.013 1 1 no 0.347 0 0
1 148 ARG QG 171 no 100.0 96.2 2.257 2.347 0.090 2 1 no 0.510 0 1
1 149 GLN QB 220 no 85.0 99.2 0.540 0.544 0.004 1 0 no 0.201 0 0
1 149 GLN QG 44 no 100.0 92.7 7.485 8.078 0.593 6 3 yes 1.379 5 12
1 150 TYR QB 170 no 100.0 100.0 1.857 1.857 0.000 2 1 no 0.000 0 0
1 150 TYR QD 194 no 100.0 99.6 12.495 12.540 0.045 2 2 no 0.497 0 0
1 150 TYR QE 102 no 100.0 99.8 36.991 37.061 0.070 4 3 no 0.370 0 0
1 151 LEU QD 33 no 100.0 100.0 7.462 7.462 0.000 7 3 no 0.000 0 0
1 152 LEU QB 193 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 152 LEU QD 32 no 100.0 99.9 9.733 9.746 0.013 7 3 no 0.358 0 0
1 153 ASP QB 97 no 100.0 95.8 6.143 6.414 0.270 4 2 no 0.361 0 0
1 154 LYS QB 60 yes 95.0 90.5 3.016 3.333 0.317 6 6 yes 1.403 1 7
1 154 LYS QD 239 no 75.0 43.1 0.958 2.224 1.266 1 1 yes 1.259 11 14
1 154 LYS QE 238 no 90.0 86.9 1.872 2.155 0.283 1 1 no 0.819 0 5
1 154 LYS QG 146 no 100.0 66.1 4.285 6.480 2.195 3 3 yes 1.519 5 35
1 155 LYS QB 115 no 100.0 53.9 2.251 4.175 1.925 4 4 yes 1.968 18 30
1 155 LYS QD 192 no 100.0 85.4 9.029 10.578 1.549 2 2 yes 1.519 15 21
1 155 LYS QG 237 no 95.0 89.1 2.661 2.988 0.327 1 1 yes 1.292 1 2
1 156 GLU QB 145 no 95.0 37.7 0.099 0.263 0.164 3 3 no 0.704 0 1
1 156 GLU QG 127 no 100.0 90.3 2.105 2.332 0.227 3 1 no 0.625 0 8
1 157 TYR QB 135 no 100.0 99.5 4.570 4.593 0.023 3 2 no 0.565 0 1
1 157 TYR QD 101 no 100.0 98.9 21.331 21.563 0.232 4 3 no 0.601 0 6
1 157 TYR QE 191 no 100.0 99.9 12.226 12.233 0.007 2 2 no 0.000 0 0
1 158 ARG QB 47 no 100.0 94.6 8.632 9.123 0.491 6 4 no 0.909 0 3
1 158 ARG QD 190 no 70.0 36.2 0.372 1.026 0.655 2 2 yes 0.985 0 20
1 158 ARG QG 38 no 95.0 76.2 2.222 2.915 0.692 7 6 no 0.875 0 15
1 159 LYS QB 18 no 100.0 96.7 13.152 13.601 0.449 9 5 no 0.723 0 10
1 159 LYS QD 162 no 100.0 97.5 1.465 1.503 0.038 2 0 no 0.252 0 0
1 159 LYS QE 189 no 100.0 100.0 4.337 4.337 0.000 2 2 no 0.025 0 0
1 159 LYS QG 96 no 100.0 90.9 9.881 10.864 0.983 4 2 yes 1.128 13 19
1 160 PRO QB 74 no 100.0 93.5 5.741 6.140 0.399 5 4 yes 0.756 0 17
1 160 PRO QD 67 no 100.0 100.0 5.319 5.320 0.002 5 3 no 0.083 0 0
1 160 PRO QG 144 no 100.0 99.4 1.699 1.709 0.011 3 3 no 0.219 0 0
1 161 ILE QG 91 no 100.0 98.4 8.327 8.464 0.137 4 1 no 0.442 0 0
1 162 ASP QB 55 no 100.0 88.2 8.216 9.317 1.101 6 5 no 0.565 0 1
1 164 GLY QA 219 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 167 SER QB 31 no 100.0 98.6 9.741 9.875 0.135 7 3 no 0.443 0 0
1 168 PRO QB 236 no 100.0 100.0 2.413 2.413 0.000 1 1 no 0.017 0 0
1 168 PRO QD 25 no 100.0 98.9 12.898 13.037 0.139 8 6 no 0.443 0 0
1 168 PRO QG 54 no 100.0 99.8 5.574 5.583 0.009 6 5 no 0.207 0 0
1 170 VAL QG 134 no 100.0 98.4 2.679 2.722 0.043 3 2 no 0.387 0 0
1 171 GLN QB 53 no 100.0 84.2 6.890 8.187 1.297 6 5 yes 1.681 3 25
1 171 GLN QG 46 no 90.0 98.3 5.244 5.333 0.089 6 4 no 0.539 0 1
1 172 SER QB 73 yes 90.0 69.5 1.993 2.866 0.874 5 4 yes 1.570 4 4
1 175 ARG QB 72 no 85.0 94.2 0.982 1.042 0.060 5 4 no 0.831 0 2
1 175 ARG QD 133 no 65.0 80.0 0.160 0.200 0.040 3 2 no 0.203 0 0
1 176 ILE QG 65 no 100.0 95.4 5.924 6.209 0.285 5 2 no 0.603 0 6
1 178 GLU QB 169 no 100.0 100.0 2.259 2.259 0.001 2 1 no 0.131 0 0
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