NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
552902 |
2lxc   |
18671 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 275
_Stereo_assign_list.Swap_count 70
_Stereo_assign_list.Swap_percentage 25.5
_Stereo_assign_list.Deassign_count 94
_Stereo_assign_list.Deassign_percentage 34.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 280.547
_Stereo_assign_list.Total_e_high_states 873.769
_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 201 yes 90.0 64.3 0.322 0.500 0.178 7 1 no 0.894 0 3
1 1 MET QG 263 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 2 VAL QG 65 yes 80.0 72.7 9.657 13.284 3.627 16 8 yes 2.178 6 6
1 3 HIS QB 259 no 30.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 4 LEU QB 59 no 100.0 100.0 0.042 0.042 0.000 16 2 no 0.432 0 0
1 4 LEU QD 78 no 70.0 20.8 0.012 0.055 0.044 15 11 no 0.230 0 0
1 6 LEU QB 61 no 100.0 99.0 1.425 1.440 0.015 16 6 no 0.193 0 0
1 6 LEU QD 12 no 100.0 63.8 8.551 13.397 4.846 26 9 yes 2.531 17 24
1 7 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 24 7 no 0.000 0 0
1 7 LYS QD 149 no 80.0 17.6 1.820 10.324 8.504 10 5 yes 2.471 23 37
1 7 LYS QE 131 no 50.0 34.8 2.743 7.886 5.143 11 6 yes 3.006 16 25
1 7 LYS QG 69 no 90.0 81.7 0.985 1.206 0.221 16 10 no 0.828 0 3
1 8 LYS QB 29 yes 100.0 100.0 1.158 1.158 0.000 21 8 no 0.000 0 0
1 8 LYS QD 110 no 70.0 77.3 1.712 2.216 0.504 12 6 yes 2.297 10 13
1 8 LYS QE 180 yes 90.0 85.0 2.128 2.504 0.377 8 3 yes 1.212 2 3
1 8 LYS QG 113 no 80.0 88.9 3.514 3.952 0.438 12 10 yes 0.872 0 6
1 9 ILE QG 75 yes 100.0 69.3 1.884 2.720 0.836 15 6 yes 2.210 2 6
1 10 GLN QB 211 yes 100.0 95.8 0.448 0.467 0.020 6 1 no 0.325 0 0
1 10 GLN QE 109 no 100.0 96.0 1.354 1.411 0.057 12 6 no 0.550 0 1
1 10 GLN QG 54 no 100.0 98.5 0.469 0.476 0.007 17 9 no 0.179 0 0
1 12 PRO QB 128 no 100.0 100.0 0.000 0.000 0.000 11 5 no 0.050 0 0
1 12 PRO QD 169 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 12 PRO QG 133 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.325 0 0
1 13 LYS QB 102 no 70.0 36.6 0.420 1.147 0.727 13 7 yes 1.326 3 5
1 13 LYS QD 237 yes 80.0 40.4 0.573 1.417 0.844 5 4 yes 1.116 2 6
1 13 LYS QE 200 yes 90.0 54.5 12.449 22.835 10.385 7 1 yes 2.752 29 32
1 13 LYS QG 275 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 PHE QB 161 no 80.0 68.3 0.014 0.020 0.006 9 1 no 0.175 0 0
1 15 SER QB 108 yes 100.0 97.8 2.209 2.257 0.049 12 5 no 0.453 0 0
1 16 ILE QG 50 no 100.0 66.0 0.020 0.030 0.010 17 2 no 0.304 0 0
1 17 GLU QB 242 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QG 74 yes 100.0 98.7 0.457 0.463 0.006 15 4 no 0.193 0 0
1 18 HIS QB 60 no 60.0 13.4 0.006 0.046 0.040 16 4 no 0.377 0 0
1 19 ASP QB 175 no 80.0 51.9 0.010 0.020 0.010 8 0 no 0.224 0 0
1 20 PHE QB 143 no 60.0 21.5 0.003 0.012 0.009 10 3 no 0.198 0 0
1 21 SER QB 125 no 30.0 25.6 0.006 0.023 0.017 11 4 no 0.328 0 0
1 22 PRO QB 183 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 22 PRO QD 112 yes 100.0 75.5 2.285 3.028 0.743 12 7 no 0.098 0 0
1 22 PRO QG 193 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 23 SER QB 204 no 40.0 100.0 0.021 0.021 0.000 7 2 no 0.000 0 0
1 24 ASP QB 30 no 70.0 53.1 0.447 0.842 0.395 21 9 no 0.738 0 5
1 26 ILE QG 62 no 100.0 99.8 1.097 1.099 0.002 16 7 no 0.078 0 0
1 27 LEU QB 24 yes 90.0 99.0 0.440 0.444 0.004 23 17 no 0.436 0 0
1 27 LEU QD 23 no 100.0 88.1 32.036 36.371 4.335 23 14 yes 1.491 5 10
1 28 GLN QB 101 no 90.0 2.0 0.000 0.024 0.024 13 7 no 0.335 0 0
1 28 GLN QE 11 no 100.0 59.3 3.351 5.654 2.303 27 18 yes 1.992 7 10
1 28 GLN QG 21 no 70.0 2.3 0.023 0.981 0.958 24 17 yes 1.428 1 10
1 29 ILE QG 58 no 100.0 100.0 0.698 0.698 0.000 16 1 no 0.000 0 0
1 30 LYS QB 49 yes 100.0 72.8 1.608 2.208 0.600 18 12 yes 2.398 1 1
1 31 GLN QB 132 yes 100.0 98.0 0.256 0.261 0.005 11 7 no 0.094 0 0
1 31 GLN QE 15 no 100.0 34.6 2.405 6.941 4.536 25 17 yes 2.205 15 32
1 31 GLN QG 35 no 100.0 95.6 1.609 1.683 0.074 20 12 no 0.823 0 1
1 32 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 33 LEU QB 44 yes 100.0 96.8 0.478 0.494 0.016 18 8 no 0.262 0 0
1 33 LEU QD 73 no 80.0 20.0 0.938 4.697 3.759 15 3 yes 2.350 12 14
1 34 ILE QG 127 no 100.0 100.0 0.266 0.266 0.000 11 5 no 0.036 0 0
1 35 SER QB 251 no 70.0 67.6 0.702 1.038 0.336 3 1 no 0.482 0 0
1 36 GLU QB 165 yes 100.0 100.0 0.370 0.370 0.000 9 3 no 0.000 0 0
1 36 GLU QG 203 no 60.0 1.2 0.016 1.275 1.260 7 2 yes 1.578 4 10
1 37 GLU QB 235 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 37 GLU QG 245 no 20.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 40 SER QB 97 no 90.0 12.9 0.001 0.011 0.010 13 5 no 0.222 0 0
1 41 HIS QB 121 no 100.0 100.0 0.008 0.008 0.000 11 3 no 0.266 0 0
1 42 ILE QG 53 no 90.0 54.6 1.151 2.106 0.955 17 9 yes 2.062 1 3
1 43 SER QB 250 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 44 GLU QB 248 no 90.0 82.3 0.981 1.191 0.211 3 0 yes 1.164 1 2
1 44 GLU QG 168 yes 90.0 89.1 6.439 7.224 0.785 9 4 yes 1.447 2 10
1 45 ILE QG 160 no 90.0 100.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 46 LYS QB 68 no 80.0 42.4 0.999 2.355 1.356 16 10 yes 1.756 2 9
1 46 LYS QD 274 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QE 195 no 70.0 23.8 3.471 14.577 11.106 8 7 yes 4.392 19 22
1 46 LYS QG 148 no 90.0 6.7 0.001 0.019 0.018 10 5 no 0.340 0 0
1 47 LEU QB 153 no 100.0 100.0 0.073 0.073 0.000 10 6 no 0.332 0 0
1 47 LEU QD 38 no 90.0 82.2 6.980 8.496 1.516 19 5 yes 2.073 4 9
1 48 LEU QB 19 no 80.0 19.4 0.011 0.054 0.044 24 8 no 0.555 0 1
1 48 LEU QD 14 no 100.0 76.4 15.810 20.701 4.891 25 10 yes 2.536 14 24
1 49 LEU QB 93 no 100.0 100.0 0.001 0.001 0.000 13 4 no 0.085 0 0
1 49 LEU QD 72 no 100.0 61.7 34.375 55.710 21.335 16 11 yes 4.121 22 32
1 50 LYS QB 114 no 100.0 39.1 3.551 9.080 5.529 11 1 yes 2.458 8 8
1 50 LYS QD 234 yes 80.0 56.7 0.750 1.322 0.572 5 2 yes 1.856 1 3
1 50 LYS QE 130 yes 90.0 33.4 9.457 28.314 18.858 11 6 yes 3.828 29 38
1 50 LYS QG 152 no 20.0 74.7 0.020 0.026 0.007 10 6 no 0.663 0 1
1 51 GLY QA 147 no 100.0 56.5 0.007 0.012 0.005 10 4 no 0.170 0 0
1 52 LYS QB 210 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 52 LYS QD 220 yes 80.0 65.3 2.793 4.276 1.483 6 5 yes 2.269 2 7
1 52 LYS QE 194 no 70.0 16.0 1.575 9.834 8.259 8 7 yes 2.633 18 28
1 52 LYS QG 206 yes 80.0 79.9 0.720 0.901 0.181 7 3 no 0.925 0 3
1 53 VAL QG 140 no 80.0 55.3 15.611 28.224 12.613 10 2 yes 6.585 23 26
1 54 LEU QB 129 no 100.0 85.6 1.014 1.184 0.170 11 6 no 0.287 0 0
1 54 LEU QD 28 no 100.0 80.2 21.552 26.873 5.321 22 11 yes 2.438 5 20
1 55 HIS QB 119 yes 100.0 91.0 1.287 1.415 0.128 11 2 no 0.663 0 1
1 56 ASP QB 205 no 90.0 97.7 0.759 0.777 0.018 7 3 no 0.412 0 0
1 57 ASN QB 124 no 70.0 41.5 0.023 0.056 0.033 11 4 no 0.397 0 0
1 57 ASN QD 172 no 90.0 34.0 0.050 0.148 0.097 9 5 no 0.603 0 1
1 58 LEU QB 41 no 100.0 99.4 0.229 0.230 0.001 19 9 no 0.104 0 0
1 58 LEU QD 186 yes 90.0 70.2 1.063 1.514 0.452 8 5 yes 1.231 2 3
1 59 PHE QB 82 no 100.0 93.8 0.092 0.098 0.006 14 2 no 0.127 0 0
1 60 LEU QB 105 yes 100.0 98.1 1.458 1.486 0.028 12 2 no 0.000 0 0
1 60 LEU QD 13 no 100.0 95.6 15.416 16.131 0.715 25 10 yes 1.043 1 11
1 61 SER QB 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ASP QB 126 no 100.0 83.0 4.853 5.846 0.993 11 5 yes 1.435 1 4
1 63 LEU QB 120 no 100.0 83.7 0.046 0.055 0.009 11 3 no 0.000 0 0
1 63 LEU QD 98 no 80.0 23.7 1.855 7.822 5.967 13 6 yes 3.813 10 21
1 64 LYS QB 262 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 64 LYS QE 236 no 80.0 13.8 0.056 0.406 0.350 5 4 no 0.811 0 2
1 64 LYS QG 215 yes 80.0 82.5 1.031 1.250 0.219 6 3 yes 1.236 1 1
1 65 VAL QG 157 no 90.0 87.5 2.285 2.611 0.327 10 7 yes 1.702 1 1
1 67 PRO QB 202 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 67 PRO QD 92 yes 100.0 88.0 1.960 2.227 0.267 13 3 no 0.942 0 4
1 67 PRO QG 270 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASN QB 22 yes 90.0 91.9 1.440 1.567 0.127 23 8 no 0.504 0 1
1 69 ASN QD 20 no 100.0 32.6 6.980 21.392 14.413 24 13 yes 3.047 25 40
1 70 SER QB 96 no 90.0 75.3 0.340 0.451 0.111 13 5 yes 1.054 1 1
1 72 ILE QG 223 no 60.0 78.5 0.057 0.072 0.016 5 0 no 0.343 0 0
1 74 VAL QG 45 no 100.0 99.5 8.998 9.045 0.047 18 10 no 0.256 0 0
1 75 MET QB 226 no 100.0 100.0 0.016 0.016 0.000 5 1 no 0.228 0 0
1 75 MET QG 111 no 60.0 32.7 1.152 3.519 2.367 12 7 yes 2.415 4 9
1 76 ILE QG 249 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 77 LYS QB 57 yes 100.0 76.5 1.807 2.361 0.555 17 10 yes 1.204 2 2
1 77 LYS QD 273 yes 80.0 42.3 0.161 0.382 0.221 1 1 no 0.386 0 0
1 77 LYS QE 156 no 70.0 5.0 0.030 0.603 0.573 10 7 yes 1.008 1 2
1 77 LYS QG 214 yes 90.0 97.7 0.196 0.201 0.005 6 3 no 0.096 0 0
1 78 PRO QB 46 no 40.0 29.8 0.116 0.390 0.273 18 11 yes 1.819 1 1
1 78 PRO QD 27 no 100.0 69.1 3.312 4.794 1.482 22 10 yes 1.567 8 10
1 78 PRO QG 233 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 79 ASN QB 146 no 90.0 14.6 0.001 0.010 0.009 10 4 no 0.337 0 0
1 79 ASN QD 87 yes 100.0 74.7 2.494 3.338 0.844 14 9 yes 2.198 2 5
1 80 LEU QB 164 no 100.0 100.0 0.008 0.008 0.000 9 3 no 0.157 0 0
1 80 LEU QD 209 no 100.0 98.6 2.957 2.997 0.041 7 4 no 0.427 0 0
1 81 GLU QB 257 no 100.0 100.0 0.029 0.029 0.000 2 0 no 0.291 0 0
1 81 GLU QG 256 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 SER QB 135 no 70.0 84.4 0.056 0.066 0.010 10 1 no 0.225 0 0
2 7 LYS QB 107 no 100.0 62.6 0.600 0.959 0.359 12 4 no 0.223 0 0
2 7 LYS QD 64 yes 100.0 84.7 5.117 6.038 0.922 16 8 yes 1.477 4 8
2 7 LYS QE 48 no 80.0 56.6 0.012 0.022 0.009 18 12 no 0.319 0 0
2 7 LYS QG 40 yes 100.0 74.9 0.224 0.298 0.075 19 8 no 0.472 0 0
2 8 GLU QB 123 no 100.0 47.1 0.485 1.030 0.545 11 4 no 0.475 0 0
2 8 GLU QG 43 no 80.0 80.3 0.437 0.544 0.107 18 3 no 0.624 0 2
2 9 GLU QB 197 yes 100.0 88.6 0.613 0.692 0.079 7 0 no 0.889 0 1
2 9 GLU QG 199 no 70.0 56.1 0.515 0.917 0.402 7 1 yes 0.984 0 6
2 10 ILE QG 142 no 30.0 34.7 0.012 0.034 0.022 10 3 no 0.375 0 0
2 13 LEU QD 163 no 100.0 98.8 2.005 2.028 0.024 9 3 no 0.359 0 0
2 14 ILE QG 139 no 40.0 36.3 0.028 0.076 0.048 10 2 no 0.478 0 0
2 15 VAL QG 2 no 100.0 89.8 37.644 41.943 4.298 58 23 yes 2.831 6 27
2 16 ASN QB 71 yes 100.0 60.6 0.969 1.598 0.629 16 11 no 0.075 0 0
2 16 ASN QD 192 no 100.0 99.3 0.504 0.508 0.004 8 6 no 0.193 0 0
2 17 TYR QB 118 no 100.0 70.6 0.029 0.040 0.012 11 2 no 0.291 0 0
2 18 PHE QB 52 no 100.0 65.3 0.053 0.081 0.028 17 8 no 0.355 0 0
2 19 SER QB 225 no 60.0 47.5 2.105 4.430 2.325 5 1 yes 1.990 8 15
2 20 SER QB 182 no 40.0 44.1 0.065 0.148 0.082 8 4 no 0.783 0 1
2 21 ILE QG 37 yes 100.0 46.8 0.860 1.840 0.980 19 4 yes 1.846 3 7
2 22 VAL QG 10 no 100.0 79.6 34.588 43.465 8.877 31 12 yes 3.376 18 30
2 23 GLU QB 138 no 60.0 92.2 0.080 0.087 0.007 10 2 no 0.255 0 0
2 23 GLU QG 179 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.038 0 0
2 24 LYS QB 145 yes 100.0 99.6 1.246 1.251 0.005 10 4 no 0.217 0 0
2 24 LYS QD 244 no 90.0 74.7 1.494 1.999 0.505 4 2 yes 1.625 1 6
2 24 LYS QE 219 no 10.0 100.0 0.059 0.059 0.000 6 4 no 0.000 0 0
2 24 LYS QG 86 yes 90.0 78.3 0.401 0.512 0.111 14 8 no 0.783 0 1
2 25 LYS QB 151 no 100.0 51.1 0.023 0.045 0.022 10 6 no 0.483 0 0
2 25 LYS QE 208 no 70.0 49.7 0.724 1.455 0.731 7 4 yes 2.169 2 3
2 25 LYS QG 218 no 70.0 82.3 0.702 0.852 0.151 6 4 no 0.923 0 2
2 26 GLU QB 34 yes 100.0 90.4 2.751 3.042 0.291 20 2 no 0.823 0 3
2 27 ILE QG 17 yes 90.0 80.3 3.710 4.618 0.908 24 6 no 0.980 0 1
2 28 SER QB 177 no 40.0 26.6 0.002 0.007 0.005 8 1 no 0.168 0 0
2 29 GLU QB 232 no 100.0 95.6 0.005 0.006 0.000 5 2 no 0.050 0 0
2 29 GLU QG 231 no 50.0 26.0 0.085 0.326 0.241 5 2 yes 1.004 1 4
2 30 ASP QB 222 no 100.0 98.9 0.003 0.003 0.000 5 0 no 0.146 0 0
2 31 GLY QA 84 yes 100.0 99.3 0.839 0.845 0.006 14 5 no 0.182 0 0
2 33 ASP QB 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 LEU QB 77 no 10.0 100.0 0.000 0.000 0.000 15 7 no 0.066 0 0
2 35 LEU QD 4 no 100.0 92.7 21.857 23.582 1.725 38 13 yes 1.008 1 26
2 36 ASN QB 67 no 80.0 77.9 0.004 0.005 0.001 16 10 no 0.075 0 0
2 36 ASN QD 191 no 60.0 21.1 1.337 6.337 5.000 8 6 yes 2.575 9 9
2 37 VAL QG 26 no 100.0 54.2 1.455 2.684 1.229 22 10 yes 1.375 4 13
2 39 MET QB 155 no 90.0 14.8 0.979 6.629 5.650 10 7 yes 2.720 10 10
2 39 MET QG 100 no 90.0 94.4 0.052 0.055 0.003 13 7 no 0.583 0 1
2 40 ASP QB 167 no 90.0 99.7 0.018 0.018 0.000 9 4 no 0.268 0 0
2 42 ILE QG 159 yes 100.0 93.8 0.537 0.573 0.036 9 1 no 0.385 0 0
2 43 SER QB 104 yes 80.0 17.6 0.247 1.405 1.157 12 2 yes 1.474 1 12
2 44 GLU QB 230 no 50.0 45.5 0.019 0.043 0.023 5 2 no 0.496 0 0
2 44 GLU QG 261 no 20.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 46 PHE QB 80 yes 100.0 55.5 0.136 0.246 0.109 14 0 no 0.462 0 0
2 47 GLY QA 241 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 48 PHE QB 89 yes 100.0 93.2 0.798 0.856 0.058 13 0 no 0.500 0 0
2 49 GLU QB 32 yes 80.0 78.7 1.421 1.804 0.384 21 11 yes 1.550 1 2
2 49 GLU QG 190 no 30.0 40.1 0.053 0.131 0.079 8 6 no 0.523 0 1
2 50 ARG QB 185 no 100.0 85.1 0.641 0.753 0.112 8 5 no 0.613 0 2
2 50 ARG QD 174 no 90.0 66.2 0.519 0.784 0.265 9 6 no 0.386 0 0
2 50 ARG QG 56 yes 90.0 51.3 1.305 2.547 1.241 17 10 yes 2.023 2 3
2 51 GLU QG 171 no 70.0 0.6 0.002 0.355 0.353 9 5 no 0.417 0 0
2 53 VAL QG 6 no 100.0 71.4 10.088 14.138 4.051 35 14 yes 2.273 11 28
2 54 SER QB 213 yes 80.0 86.9 0.161 0.185 0.024 6 2 no 0.384 0 0
2 55 GLY QA 254 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.081 0 0
2 56 ILE QG 91 yes 100.0 73.8 0.635 0.860 0.226 13 1 no 0.725 0 4
2 57 LEU QB 95 yes 100.0 62.8 1.432 2.280 0.848 13 5 yes 1.144 3 9
2 57 LEU QD 8 no 100.0 84.7 7.933 9.369 1.436 32 14 yes 1.356 4 18
2 58 GLY QA 269 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 59 LYS QB 265 no 50.0 57.0 0.696 1.220 0.524 2 2 yes 1.489 2 5
2 59 LYS QE 272 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 64 GLY QA 268 no 40.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 66 HIS QB 240 no 10.0 66.2 0.001 0.002 0.001 4 0 no 0.074 0 0
2 70 ILE QG 117 yes 100.0 65.9 2.698 4.096 1.398 11 2 yes 2.643 3 4
2 73 SER QB 247 no 50.0 98.2 0.433 0.441 0.008 3 0 yes 1.618 2 3
3 6 SER QB 134 no 70.0 90.0 0.038 0.043 0.004 10 1 no 0.120 0 0
3 7 LYS QB 106 no 20.0 2.5 0.026 1.032 1.007 12 4 yes 1.647 2 2
3 7 LYS QD 63 yes 100.0 94.1 3.875 4.120 0.245 16 8 no 0.830 0 4
3 7 LYS QE 47 no 80.0 13.0 0.005 0.041 0.036 18 12 no 0.259 0 0
3 7 LYS QG 39 yes 100.0 22.5 0.185 0.823 0.638 19 8 yes 1.305 3 5
3 8 GLU QB 122 no 90.0 26.5 0.258 0.971 0.713 11 4 no 0.889 0 2
3 8 GLU QG 42 no 80.0 24.0 0.198 0.825 0.627 18 3 yes 1.339 1 9
3 9 GLU QB 196 yes 100.0 93.2 0.642 0.688 0.047 7 0 no 0.685 0 1
3 9 GLU QG 198 yes 90.0 79.8 0.792 0.992 0.201 7 1 yes 1.014 1 1
3 10 ILE QG 141 no 30.0 69.7 0.019 0.027 0.008 10 3 no 0.187 0 0
3 13 LEU QD 162 no 100.0 97.7 1.946 1.991 0.046 9 3 no 0.406 0 0
3 14 ILE QG 137 no 60.0 86.3 0.108 0.126 0.017 10 2 no 0.469 0 0
3 15 VAL QG 1 no 100.0 83.0 31.427 37.860 6.433 58 23 yes 2.427 12 34
3 16 ASN QB 70 yes 100.0 46.5 0.917 1.973 1.056 16 11 no 0.588 0 1
3 16 ASN QD 189 no 100.0 95.9 0.538 0.560 0.023 8 6 no 0.305 0 0
3 17 TYR QB 116 no 90.0 85.0 0.054 0.063 0.009 11 2 no 0.406 0 0
3 18 PHE QB 51 no 100.0 62.0 0.069 0.111 0.042 17 8 no 0.428 0 0
3 19 SER QB 224 no 60.0 46.6 2.502 5.369 2.867 5 1 yes 1.843 10 14
3 20 SER QB 181 no 50.0 85.7 0.226 0.263 0.038 8 4 no 0.396 0 0
3 21 ILE QG 36 yes 100.0 47.8 0.766 1.604 0.837 19 4 yes 1.455 4 7
3 22 VAL QG 9 no 100.0 83.2 32.843 39.467 6.624 31 12 yes 3.409 11 28
3 23 GLU QB 136 no 60.0 48.6 0.023 0.047 0.024 10 2 no 0.397 0 0
3 23 GLU QG 178 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
3 24 LYS QB 144 yes 100.0 98.5 1.585 1.610 0.025 10 4 no 0.456 0 0
3 24 LYS QD 243 no 80.0 90.5 1.291 1.427 0.136 4 2 no 0.624 0 2
3 24 LYS QE 217 no 100.0 68.6 0.025 0.036 0.011 6 4 no 0.456 0 0
3 24 LYS QG 85 yes 100.0 43.7 0.215 0.491 0.277 14 8 yes 1.189 1 3
3 25 LYS QB 150 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
3 25 LYS QE 207 no 100.0 97.9 1.624 1.659 0.036 7 4 no 0.303 0 0
3 25 LYS QG 216 no 60.0 86.1 0.612 0.711 0.099 6 4 no 0.436 0 0
3 26 GLU QB 33 yes 100.0 85.4 2.972 3.479 0.507 20 2 yes 1.229 2 5
3 27 ILE QG 16 yes 100.0 87.0 3.963 4.552 0.590 24 6 no 0.066 0 0
3 28 SER QB 176 no 80.0 82.0 0.019 0.024 0.004 8 1 no 0.279 0 0
3 29 GLU QB 229 no 90.0 100.0 0.005 0.005 0.000 5 2 no 0.000 0 0
3 29 GLU QG 228 no 40.0 9.3 0.049 0.521 0.473 5 2 yes 1.549 1 3
3 30 ASP QB 221 no 90.0 63.6 0.001 0.001 0.001 5 0 no 0.079 0 0
3 31 GLY QA 83 yes 100.0 94.0 0.561 0.597 0.036 14 5 no 0.387 0 0
3 33 ASP QB 253 no 100.0 95.8 0.002 0.002 0.000 2 0 no 0.140 0 0
3 35 LEU QB 76 no 20.0 100.0 0.003 0.003 0.000 15 7 no 0.095 0 0
3 35 LEU QD 3 no 100.0 95.6 20.151 21.069 0.919 38 13 yes 0.891 0 17
3 36 ASN QB 66 no 50.0 80.5 0.003 0.003 0.001 16 10 no 0.062 0 0
3 36 ASN QD 188 no 60.0 37.2 1.774 4.765 2.992 8 6 yes 2.500 7 7
3 37 VAL QG 25 no 100.0 82.7 1.137 1.374 0.237 22 10 yes 0.777 0 5
3 39 MET QB 154 no 90.0 24.9 1.836 7.361 5.526 10 7 yes 2.784 10 11
3 39 MET QG 99 no 50.0 10.8 0.004 0.040 0.036 13 7 no 0.510 0 1
3 40 ASP QB 166 no 100.0 95.6 0.038 0.040 0.002 9 4 no 0.274 0 0
3 42 ILE QG 158 yes 100.0 57.6 0.996 1.729 0.732 9 1 yes 2.017 2 5
3 43 SER QB 103 no 70.0 7.8 0.124 1.595 1.471 12 2 yes 1.441 6 11
3 44 GLU QB 227 no 10.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
3 44 GLU QG 260 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
3 46 PHE QB 79 yes 100.0 57.5 0.136 0.237 0.101 14 0 no 0.411 0 0
3 47 GLY QA 239 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 48 PHE QB 88 yes 100.0 82.4 1.184 1.437 0.253 13 0 no 0.886 0 4
3 49 GLU QB 31 yes 90.0 78.6 1.659 2.110 0.451 21 11 yes 1.189 2 5
3 49 GLU QG 187 no 20.0 44.7 0.056 0.125 0.069 8 6 no 0.454 0 0
3 50 ARG QB 184 no 100.0 83.4 0.805 0.965 0.160 8 5 no 0.565 0 3
3 50 ARG QD 173 no 90.0 84.1 0.477 0.567 0.090 9 6 no 0.000 0 0
3 50 ARG QG 55 yes 100.0 57.0 2.141 3.758 1.617 17 10 yes 1.802 3 6
3 51 GLU QG 170 no 80.0 42.2 0.233 0.551 0.318 9 5 no 0.690 0 1
3 53 VAL QG 5 no 100.0 59.8 9.494 15.867 6.374 35 14 yes 3.579 15 38
3 54 SER QB 212 no 80.0 84.4 0.072 0.086 0.013 6 2 no 0.700 0 1
3 55 GLY QA 252 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.090 0 0
3 56 ILE QG 90 yes 100.0 78.6 0.553 0.704 0.150 13 1 no 0.809 0 2
3 57 LEU QB 94 yes 90.0 53.9 0.802 1.487 0.686 13 5 yes 1.020 1 12
3 57 LEU QD 7 no 100.0 79.8 7.479 9.371 1.892 32 14 yes 1.405 6 18
3 58 GLY QA 267 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 59 LYS QB 264 no 50.0 71.7 1.002 1.398 0.396 2 2 yes 2.018 3 3
3 59 LYS QE 271 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
3 64 GLY QA 266 no 50.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
3 66 HIS QB 238 no 10.0 38.0 0.002 0.006 0.004 4 0 no 0.196 0 0
3 70 ILE QG 115 yes 100.0 68.3 2.632 3.852 1.221 11 2 yes 2.104 4 5
3 73 SER QB 246 no 50.0 56.5 0.196 0.347 0.151 3 0 yes 1.309 1 3
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