NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618458 |
5lsd   |
34037 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lsd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 346
_Stereo_assign_list.Swap_count 55
_Stereo_assign_list.Swap_percentage 15.9
_Stereo_assign_list.Deassign_count 106
_Stereo_assign_list.Deassign_percentage 30.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 157.187
_Stereo_assign_list.Total_e_high_states 844.995
_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 342 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 HIS QB 156 no 40.0 3.4 0.114 3.387 3.273 11 4 yes 4.377 12 17
1 5 PRO QB 58 no 90.0 72.5 0.481 0.663 0.182 16 11 yes 1.224 1 3
1 5 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 17 12 no 0.000 0 0
1 5 PRO QG 64 yes 90.0 72.4 1.005 1.389 0.384 16 12 yes 1.399 3 8
1 6 VAL QG 36 no 100.0 84.4 10.167 12.047 1.881 18 6 yes 3.315 9 23
1 7 PHE QB 50 no 5.0 81.9 0.012 0.014 0.003 17 9 no 0.000 0 0
1 7 PHE QD 134 no 100.0 91.5 12.002 13.111 1.109 12 6 yes 2.248 5 8
1 7 PHE QE 332 no 100.0 100.0 4.510 4.510 0.000 4 3 no 0.000 0 0
1 8 HIS QB 126 no 10.0 27.5 0.083 0.303 0.220 12 5 yes 1.343 1 1
1 9 MET QB 164 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 9 MET QG 186 no 50.0 41.5 0.086 0.207 0.121 10 5 no 0.500 0 0
1 10 GLY QA 180 no 90.0 47.8 0.012 0.025 0.013 10 4 no 0.301 0 0
1 11 GLU QB 185 no 45.0 58.2 0.192 0.329 0.137 10 5 no 0.540 0 3
1 11 GLU QG 166 no 15.0 50.8 0.058 0.114 0.056 11 6 no 0.811 0 1
1 12 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 12 PHE QD 258 no 50.0 99.5 1.178 1.183 0.005 7 2 no 0.329 0 0
1 12 PHE QE 272 no 65.0 84.3 6.369 7.559 1.190 7 5 yes 2.902 3 4
1 13 SER QB 228 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 28 no 100.0 95.8 1.540 1.608 0.068 19 6 no 0.603 0 2
1 15 CYS QB 212 no 25.0 100.0 0.002 0.002 0.000 9 4 no 0.000 0 0
1 16 ASP QB 256 no 25.0 100.0 0.287 0.287 0.000 7 1 no 0.000 0 0
1 17 SER QB 211 no 60.0 68.3 0.289 0.423 0.134 9 4 yes 1.136 2 12
1 18 VAL QG 20 no 100.0 91.0 19.713 21.662 1.949 21 9 yes 1.524 4 5
1 19 SER QB 118 no 80.0 86.4 0.007 0.008 0.001 12 3 no 0.000 0 0
1 20 VAL QG 16 no 100.0 91.3 16.234 17.784 1.550 21 6 no 0.594 0 1
1 21 TRP QB 66 no 60.0 100.0 0.009 0.009 0.000 15 1 no 0.000 0 0
1 22 VAL QG 8 no 100.0 97.5 21.714 22.269 0.555 23 8 yes 1.141 1 4
1 23 GLY QA 282 no 15.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
1 24 ASP QB 294 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 25 LYS QB 88 yes 95.0 87.3 0.351 0.402 0.051 14 9 no 0.886 0 1
1 25 LYS QD 87 no 95.0 92.6 0.291 0.314 0.023 14 9 no 0.570 0 1
1 25 LYS QE 170 no 25.0 51.1 0.504 0.987 0.483 11 8 yes 2.816 1 3
1 25 LYS QG 222 no 100.0 93.1 0.637 0.684 0.047 9 6 no 0.570 0 2
1 30 ASP QB 174 no 100.0 99.3 2.229 2.244 0.015 10 3 no 0.202 0 0
1 31 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 32 LYS QB 163 yes 100.0 91.3 4.190 4.590 0.400 11 5 yes 1.204 1 1
1 32 LYS QD 236 yes 100.0 84.2 0.395 0.469 0.074 8 4 no 0.042 0 0
1 32 LYS QE 308 no 75.0 12.1 0.053 0.438 0.385 6 4 no 0.808 0 5
1 32 LYS QG 70 yes 95.0 83.3 3.057 3.671 0.614 15 6 yes 1.427 7 8
1 33 GLY QA 227 yes 100.0 100.0 0.920 0.920 0.000 8 0 no 0.002 0 0
1 34 LYS QB 42 yes 100.0 86.5 6.167 7.133 0.966 18 10 yes 1.378 6 17
1 34 LYS QD 252 no 95.0 75.9 0.637 0.840 0.202 8 6 no 0.876 0 6
1 34 LYS QE 98 no 35.0 21.0 0.169 0.806 0.637 14 10 no 0.675 0 18
1 34 LYS QG 54 yes 95.0 62.7 1.334 2.126 0.792 16 10 yes 1.363 1 16
1 35 GLU QB 179 no 85.0 99.7 0.136 0.137 0.000 10 4 no 0.059 0 0
1 35 GLU QG 74 no 85.0 91.3 0.069 0.075 0.007 14 2 no 0.363 0 0
1 36 VAL QG 14 yes 90.0 94.6 1.722 1.820 0.099 21 5 yes 1.023 1 3
1 38 VAL QG 10 no 100.0 99.2 8.601 8.667 0.066 22 1 yes 1.057 1 1
1 39 LEU QB 122 yes 100.0 100.0 0.756 0.756 0.000 12 4 no 0.000 0 0
1 39 LEU QD 4 no 100.0 80.6 21.528 26.719 5.191 31 9 yes 5.309 7 26
1 41 GLU QB 202 no 90.0 89.9 0.606 0.674 0.068 9 1 no 0.569 0 1
1 41 GLU QG 173 no 50.0 15.9 0.281 1.774 1.493 10 3 yes 1.503 10 32
1 42 VAL QG 22 no 100.0 70.6 5.852 8.291 2.439 20 5 yes 3.168 13 24
1 43 ASN QB 133 no 70.0 32.9 0.609 1.850 1.241 12 6 yes 4.687 3 8
1 43 ASN QD 221 no 70.0 8.5 0.245 2.866 2.622 9 6 yes 4.388 2 5
1 44 ILE QG 198 yes 90.0 80.4 0.246 0.306 0.060 9 0 no 0.678 0 3
1 45 ASN QB 210 no 100.0 46.7 0.036 0.076 0.041 9 4 yes 1.234 1 1
1 45 ASN QD 268 yes 80.0 51.1 0.118 0.230 0.113 7 4 no 0.856 0 3
1 46 ASN QB 296 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 ASN QD 338 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 47 SER QB 146 no 25.0 19.3 0.140 0.724 0.584 11 1 yes 2.266 3 3
1 48 VAL QG 201 no 100.0 90.8 0.628 0.692 0.064 9 1 no 0.879 0 2
1 49 PHE QB 178 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 49 PHE QD 154 no 100.0 95.0 20.401 21.482 1.081 11 4 yes 1.971 5 9
1 49 PHE QE 244 no 100.0 74.5 2.822 3.791 0.968 8 5 no 0.908 0 1
1 50 ARG QB 243 yes 85.0 68.5 1.256 1.835 0.578 8 5 no 0.895 0 8
1 50 ARG QD 97 no 55.0 28.4 0.275 0.968 0.693 14 10 yes 1.107 2 15
1 50 ARG QG 112 no 50.0 17.1 0.330 1.927 1.598 13 8 yes 2.813 8 12
1 51 GLN QB 344 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 51 GLN QE 307 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 GLN QG 326 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 52 TYR QB 235 yes 100.0 99.6 0.521 0.523 0.002 8 4 no 0.200 0 0
1 52 TYR QD 271 no 100.0 95.6 5.238 5.481 0.243 7 5 no 0.026 0 0
1 52 TYR QE 224 no 100.0 87.0 8.695 9.996 1.300 9 7 no 0.895 0 8
1 53 PHE QB 121 no 70.0 100.0 0.015 0.015 0.000 12 4 no 0.000 0 0
1 53 PHE QD 46 no 100.0 98.4 33.151 33.682 0.531 17 6 yes 1.346 2 4
1 53 PHE QE 325 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 54 PHE QB 230 no 100.0 100.0 0.043 0.043 0.000 8 3 no 0.524 0 2
1 54 PHE QD 318 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 54 PHE QE 341 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 55 GLU QG 24 yes 100.0 98.5 2.318 2.353 0.035 20 8 no 0.594 0 1
1 57 LYS QB 41 yes 80.0 69.8 2.052 2.940 0.888 18 10 yes 1.485 4 14
1 57 LYS QD 96 no 65.0 28.7 0.198 0.689 0.491 14 10 yes 0.692 0 15
1 57 LYS QE 100 no 55.0 28.7 0.116 0.404 0.288 14 11 no 0.773 0 3
1 57 LYS QG 57 yes 80.0 82.0 0.813 0.991 0.178 16 11 no 0.773 0 3
1 58 CYS QB 314 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 59 ARG QB 86 no 65.0 23.2 0.146 0.629 0.483 14 9 no 0.983 0 14
1 59 ARG QD 85 no 55.0 17.9 0.085 0.474 0.389 14 9 no 0.983 0 9
1 59 ARG QG 108 no 35.0 59.2 1.523 2.574 1.051 13 7 yes 1.820 3 25
1 61 SER QB 346 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 ASN QB 132 no 5.0 8.3 0.030 0.358 0.328 12 6 yes 2.452 2 2
1 62 ASN QD 216 no 10.0 5.1 0.204 4.038 3.834 9 5 yes 5.766 5 10
1 63 PRO QB 138 yes 100.0 100.0 0.116 0.116 0.000 12 7 no 0.000 0 0
1 63 PRO QD 84 no 45.0 100.0 0.002 0.002 0.000 14 9 no 0.000 0 0
1 63 PRO QG 137 yes 100.0 22.4 0.583 2.609 2.026 12 7 yes 5.285 2 2
1 64 VAL QG 6 no 95.0 78.8 7.573 9.613 2.040 26 8 yes 2.780 8 10
1 65 GLU QB 204 no 85.0 82.0 0.045 0.055 0.010 9 3 no 0.259 0 0
1 65 GLU QG 324 no 95.0 94.0 0.052 0.055 0.003 5 3 no 0.259 0 0
1 66 SER QB 293 no 10.0 6.0 0.018 0.307 0.289 6 1 no 0.934 0 1
1 67 GLY QA 292 no 70.0 100.0 0.011 0.011 0.000 6 1 no 0.000 0 0
1 68 CYS QB 125 yes 85.0 78.1 0.707 0.905 0.198 12 5 no 0.922 0 4
1 69 ARG QB 192 no 50.0 15.7 0.059 0.374 0.315 10 7 no 0.872 0 8
1 69 ARG QD 114 no 75.0 25.2 0.072 0.286 0.214 13 9 no 0.872 0 8
1 69 ARG QG 76 yes 85.0 43.5 0.392 0.901 0.509 14 8 yes 1.750 3 3
1 70 GLY QA 281 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ILE QG 197 no 100.0 100.0 1.485 1.485 0.000 9 0 no 0.000 0 0
1 72 ASP QB 328 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.273 0 0
1 73 SER QB 280 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
1 74 LYS QB 30 no 65.0 41.6 0.545 1.310 0.765 19 11 yes 0.879 0 17
1 74 LYS QD 72 no 60.0 60.7 0.062 0.102 0.040 15 11 no 0.000 0 0
1 74 LYS QE 63 no 60.0 0.6 0.006 1.069 1.063 16 12 no 0.295 0 0
1 74 LYS QG 32 no 60.0 22.3 0.149 0.669 0.520 19 12 yes 1.064 7 8
1 75 HIS QB 144 no 25.0 44.9 0.036 0.079 0.044 11 0 no 0.824 0 2
1 76 TRP QB 34 no 100.0 84.4 5.971 7.075 1.104 18 4 yes 2.033 9 17
1 77 ASN QB 209 no 75.0 87.4 0.005 0.006 0.001 9 4 no 0.132 0 0
1 77 ASN QD 274 no 95.0 80.9 0.239 0.295 0.056 7 6 no 0.132 0 0
1 78 SER QB 291 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 79 TYR QB 131 yes 75.0 98.5 0.153 0.155 0.002 12 6 no 0.143 0 0
1 79 TYR QD 215 no 100.0 100.0 9.496 9.497 0.000 9 5 no 0.077 0 0
1 79 TYR QE 242 no 100.0 98.9 14.230 14.395 0.165 8 5 no 0.559 0 1
1 80 CYS QB 279 no 100.0 100.0 0.913 0.913 0.000 6 0 no 0.000 0 0
1 84 HIS QB 196 no 30.0 86.4 0.009 0.011 0.001 9 0 no 0.116 0 0
1 86 PHE QB 106 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 86 PHE QD 234 no 40.0 98.9 0.033 0.034 0.000 8 4 no 0.088 0 0
1 86 PHE QE 267 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 87 VAL QG 26 no 95.0 29.0 1.224 4.221 2.997 19 4 yes 1.783 23 26
1 88 LYS QB 334 no 85.0 61.0 0.547 0.898 0.350 3 1 no 0.748 0 2
1 88 LYS QD 306 no 90.0 54.6 0.422 0.772 0.350 6 4 yes 1.517 2 4
1 88 LYS QE 337 no 40.0 8.0 0.024 0.298 0.274 3 2 no 0.879 0 8
1 88 LYS QG 264 no 75.0 29.5 0.129 0.438 0.309 7 3 no 0.879 0 8
1 90 LEU QB 313 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 90 LEU QD 45 no 100.0 95.1 7.110 7.475 0.365 17 6 yes 1.657 2 5
1 93 ASP QB 317 no 100.0 100.0 0.071 0.071 0.000 5 2 no 0.753 0 1
1 94 GLU QB 298 no 65.0 37.0 0.104 0.281 0.177 6 3 no 0.748 0 11
1 94 GLU QG 263 no 60.0 12.7 0.027 0.210 0.183 7 3 no 0.703 0 8
1 95 LYS QB 191 no 100.0 100.0 0.003 0.003 0.000 10 7 no 0.000 0 0
1 95 LYS QD 251 no 70.0 52.7 0.131 0.248 0.117 8 6 no 0.667 0 5
1 95 LYS QE 254 no 80.0 30.1 0.138 0.459 0.321 8 7 no 0.959 0 9
1 95 LYS QG 220 no 45.0 5.6 0.012 0.215 0.203 9 6 no 0.959 0 4
1 96 GLN QB 188 no 70.0 90.2 0.127 0.141 0.014 10 6 no 0.561 0 3
1 96 GLN QE 250 no 30.0 84.2 0.067 0.080 0.013 8 6 no 0.367 0 0
1 96 GLN QG 305 no 55.0 59.8 0.010 0.017 0.007 6 4 no 0.125 0 0
1 99 TRP QB 310 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 100 ARG QB 142 no 100.0 96.3 0.500 0.519 0.019 12 8 no 0.572 0 1
1 100 ARG QD 141 no 75.0 69.2 0.064 0.093 0.029 12 8 no 0.572 0 1
1 100 ARG QG 95 yes 95.0 96.0 1.090 1.135 0.045 14 10 no 0.911 0 1
1 101 PHE QB 68 no 100.0 94.5 0.099 0.105 0.006 15 2 no 0.566 0 2
1 101 PHE QD 330 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 ILE QG 104 yes 100.0 100.0 0.369 0.369 0.000 13 2 no 0.000 0 0
1 103 ARG QB 49 yes 100.0 95.2 1.350 1.419 0.069 17 9 no 0.654 0 3
1 103 ARG QD 169 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 103 ARG QG 83 no 90.0 85.8 0.356 0.415 0.059 14 9 no 0.551 0 2
1 104 ILE QG 102 yes 100.0 73.6 2.812 3.823 1.011 13 0 yes 1.734 8 16
1 105 ASP QB 290 no 45.0 9.7 0.013 0.132 0.119 6 1 yes 1.418 1 2
1 108 CYS QB 153 no 100.0 100.0 1.357 1.357 0.000 11 4 no 0.000 0 0
1 109 VAL QG 12 no 100.0 97.8 14.344 14.660 0.315 21 1 yes 1.080 1 10
1 110 CYS QB 148 no 20.0 67.7 0.135 0.200 0.065 11 3 no 0.603 0 2
1 111 VAL QG 18 no 95.0 77.3 5.225 6.755 1.530 21 8 yes 4.024 3 8
1 112 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 112 LEU QD 2 no 100.0 88.8 20.104 22.637 2.533 47 12 yes 2.181 11 42
1 113 SER QB 289 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 114 ARG QB 323 no 90.0 38.0 0.001 0.001 0.001 5 3 no 0.092 0 0
1 114 ARG QD 304 no 15.0 99.2 0.001 0.001 0.000 6 4 no 0.014 0 0
1 114 ARG QG 262 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 115 LYS QB 40 no 85.0 32.4 1.305 4.026 2.721 18 10 yes 2.875 19 37
1 115 LYS QD 94 yes 75.0 36.6 1.415 3.862 2.447 14 10 yes 3.755 8 11
1 115 LYS QE 249 no 65.0 10.2 0.151 1.483 1.332 8 6 yes 1.183 3 13
1 115 LYS QG 62 no 85.0 29.6 0.961 3.248 2.287 16 12 yes 3.202 13 15
1 118 ARG QB 111 no 50.0 16.4 0.285 1.735 1.450 13 8 yes 2.532 8 17
1 118 ARG QD 241 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 118 ARG QG 184 no 45.0 1.9 0.019 0.997 0.977 10 5 yes 2.146 5 9
2 2 SER QB 340 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 HIS QB 152 no 40.0 3.3 0.114 3.391 3.278 11 4 yes 4.377 12 17
2 5 PRO QB 56 no 90.0 72.3 0.481 0.665 0.184 16 11 yes 1.225 1 3
2 5 PRO QD 51 no 100.0 0.0 0.000 0.000 0.000 17 12 no 0.000 0 0
2 5 PRO QG 61 yes 90.0 72.3 1.003 1.387 0.385 16 12 yes 1.402 3 8
2 6 VAL QG 35 no 100.0 84.4 10.178 12.059 1.881 18 6 yes 3.318 9 23
2 7 PHE QB 48 no 5.0 82.0 0.012 0.014 0.003 17 9 no 0.000 0 0
2 7 PHE QD 130 no 100.0 91.5 11.999 13.110 1.112 12 6 yes 2.245 5 8
2 7 PHE QE 331 no 100.0 100.0 4.510 4.510 0.000 4 3 no 0.000 0 0
2 8 HIS QB 124 no 10.0 27.3 0.083 0.305 0.221 12 5 yes 1.341 1 1
2 9 MET QB 160 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
2 9 MET QG 183 no 50.0 41.9 0.087 0.208 0.121 10 5 no 0.503 0 1
2 10 GLY QA 177 no 90.0 48.5 0.012 0.025 0.013 10 4 no 0.304 0 0
2 11 GLU QB 182 no 45.0 58.2 0.191 0.328 0.137 10 5 no 0.543 0 3
2 11 GLU QG 165 no 15.0 50.9 0.058 0.114 0.056 11 6 no 0.805 0 1
2 12 PHE QB 151 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 12 PHE QD 257 no 50.0 99.5 1.177 1.182 0.005 7 2 no 0.326 0 0
2 12 PHE QE 270 no 65.0 84.3 6.381 7.572 1.191 7 5 yes 2.906 3 4
2 13 SER QB 226 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 14 VAL QG 27 no 100.0 95.8 1.541 1.608 0.068 19 6 no 0.605 0 2
2 15 CYS QB 208 no 25.0 100.0 0.002 0.002 0.000 9 4 no 0.000 0 0
2 16 ASP QB 255 no 25.0 100.0 0.286 0.286 0.000 7 1 no 0.000 0 0
2 17 SER QB 207 no 60.0 68.0 0.285 0.420 0.134 9 4 yes 1.133 2 12
2 18 VAL QG 19 no 100.0 91.0 19.705 21.650 1.945 21 9 yes 1.525 4 5
2 19 SER QB 117 no 80.0 86.5 0.007 0.008 0.001 12 3 no 0.000 0 0
2 20 VAL QG 15 no 100.0 91.3 16.231 17.783 1.552 21 6 no 0.597 0 1
2 21 TRP QB 65 no 60.0 100.0 0.009 0.009 0.000 15 1 no 0.000 0 0
2 22 VAL QG 7 no 100.0 97.5 21.718 22.272 0.554 23 8 yes 1.142 1 4
2 23 GLY QA 278 no 15.0 100.0 0.012 0.012 0.000 6 0 no 0.000 0 0
2 24 ASP QB 288 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 25 LYS QB 82 yes 95.0 87.3 0.351 0.402 0.051 14 9 no 0.886 0 1
2 25 LYS QD 81 no 95.0 92.6 0.292 0.315 0.023 14 9 no 0.573 0 1
2 25 LYS QE 168 no 25.0 51.0 0.503 0.985 0.482 11 8 yes 2.814 1 3
2 25 LYS QG 219 no 100.0 93.0 0.635 0.683 0.048 9 6 no 0.573 0 1
2 30 ASP QB 172 no 100.0 99.3 2.230 2.246 0.016 10 3 no 0.213 0 0
2 31 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.000 0 0
2 32 LYS QB 159 yes 100.0 91.3 4.194 4.594 0.400 11 5 yes 1.202 1 1
2 32 LYS QD 233 yes 100.0 84.2 0.394 0.468 0.074 8 4 no 0.039 0 0
2 32 LYS QE 303 no 75.0 12.0 0.052 0.438 0.385 6 4 no 0.807 0 5
2 32 LYS QG 69 yes 95.0 83.2 3.059 3.676 0.617 15 6 yes 1.436 7 8
2 33 GLY QA 225 yes 100.0 100.0 0.920 0.920 0.000 8 0 no 0.005 0 0
2 34 LYS QB 39 yes 100.0 86.4 6.169 7.138 0.969 18 10 yes 1.376 6 17
2 34 LYS QD 248 no 95.0 76.0 0.638 0.839 0.201 8 6 no 0.868 0 6
2 34 LYS QE 93 no 35.0 21.3 0.172 0.808 0.636 14 10 no 0.676 0 18
2 34 LYS QG 53 yes 95.0 62.8 1.337 2.129 0.793 16 10 yes 1.359 1 16
2 35 GLU QB 176 no 85.0 99.7 0.135 0.136 0.000 10 4 no 0.060 0 0
2 35 GLU QG 73 no 85.0 91.3 0.069 0.075 0.007 14 2 no 0.361 0 0
2 36 VAL QG 13 yes 90.0 94.6 1.724 1.823 0.099 21 5 yes 1.028 1 3
2 38 VAL QG 9 no 100.0 99.2 8.603 8.668 0.066 22 1 yes 1.057 1 1
2 39 LEU QB 120 yes 100.0 100.0 0.756 0.756 0.000 12 4 no 0.000 0 0
2 39 LEU QD 3 no 100.0 80.6 21.514 26.703 5.189 31 9 yes 5.308 7 26
2 41 GLU QB 200 no 90.0 89.9 0.606 0.673 0.068 9 1 no 0.569 0 1
2 41 GLU QG 171 no 50.0 15.6 0.277 1.775 1.499 10 3 yes 1.501 10 32
2 42 VAL QG 21 no 100.0 70.6 5.850 8.291 2.441 20 5 yes 3.168 13 24
2 43 ASN QB 129 no 70.0 32.9 0.609 1.849 1.240 12 6 yes 4.686 3 8
2 43 ASN QD 218 no 70.0 8.6 0.245 2.866 2.621 9 6 yes 4.392 2 4
2 44 ILE QG 195 yes 90.0 80.3 0.246 0.306 0.060 9 0 no 0.680 0 3
2 45 ASN QB 206 no 100.0 46.8 0.036 0.076 0.040 9 4 yes 1.233 1 1
2 45 ASN QD 266 yes 80.0 50.8 0.116 0.229 0.113 7 4 no 0.857 0 3
2 46 ASN QB 295 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 46 ASN QD 336 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 47 SER QB 145 no 25.0 19.6 0.143 0.728 0.585 11 1 yes 2.271 3 3
2 48 VAL QG 199 no 100.0 90.8 0.626 0.690 0.064 9 1 no 0.881 0 2
2 49 PHE QB 175 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 49 PHE QD 150 no 100.0 95.0 20.398 21.480 1.082 11 4 yes 1.979 5 9
2 49 PHE QE 240 no 100.0 74.4 2.824 3.794 0.970 8 5 no 0.910 0 1
2 50 ARG QB 239 yes 85.0 68.5 1.259 1.838 0.579 8 5 no 0.886 0 8
2 50 ARG QD 92 no 55.0 28.4 0.276 0.972 0.695 14 10 yes 1.105 2 15
2 50 ARG QG 110 no 50.0 16.8 0.322 1.923 1.601 13 8 yes 2.810 8 12
2 51 GLN QB 343 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 51 GLN QE 302 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 51 GLN QG 322 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 52 TYR QB 232 yes 100.0 99.6 0.521 0.523 0.002 8 4 no 0.198 0 0
2 52 TYR QD 269 no 100.0 95.6 5.227 5.470 0.243 7 5 no 0.021 0 0
2 52 TYR QE 223 no 100.0 86.9 8.676 9.978 1.302 9 7 no 0.886 0 8
2 53 PHE QB 119 no 70.0 100.0 0.016 0.016 0.000 12 4 no 0.000 0 0
2 53 PHE QD 44 no 100.0 98.4 33.155 33.685 0.530 17 6 yes 1.347 2 4
2 53 PHE QE 321 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 54 PHE QB 229 no 100.0 100.0 0.043 0.043 0.000 8 3 no 0.522 0 1
2 54 PHE QD 316 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 54 PHE QE 339 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
2 55 GLU QG 23 yes 100.0 98.5 2.322 2.357 0.035 20 8 no 0.597 0 1
2 57 LYS QB 38 yes 80.0 69.8 2.051 2.938 0.887 18 10 yes 1.487 4 14
2 57 LYS QD 91 no 65.0 28.9 0.199 0.691 0.491 14 10 yes 0.692 0 15
2 57 LYS QE 99 no 55.0 28.7 0.116 0.404 0.288 14 11 no 0.774 0 3
2 57 LYS QG 55 yes 80.0 82.0 0.811 0.989 0.178 16 11 no 0.774 0 3
2 58 CYS QB 312 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 59 ARG QB 80 no 65.0 23.1 0.145 0.628 0.483 14 9 no 0.980 0 14
2 59 ARG QD 79 no 55.0 17.6 0.083 0.473 0.389 14 9 no 0.980 0 9
2 59 ARG QG 107 no 35.0 59.2 1.525 2.576 1.050 13 7 yes 1.812 3 24
2 61 SER QB 345 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 62 ASN QB 128 no 5.0 8.6 0.031 0.357 0.326 12 6 yes 2.446 2 2
2 62 ASN QD 214 no 10.0 5.0 0.200 4.037 3.837 9 5 yes 5.777 5 10
2 63 PRO QB 136 yes 100.0 100.0 0.115 0.115 0.000 12 7 no 0.000 0 0
2 63 PRO QD 78 no 45.0 100.0 0.002 0.002 0.000 14 9 no 0.000 0 0
2 63 PRO QG 135 yes 100.0 22.5 0.588 2.609 2.021 12 7 yes 5.277 2 2
2 64 VAL QG 5 no 95.0 78.8 7.577 9.615 2.038 26 8 yes 2.786 8 10
2 65 GLU QB 203 no 85.0 82.2 0.046 0.056 0.010 9 3 no 0.259 0 0
2 65 GLU QG 320 no 95.0 94.0 0.052 0.056 0.003 5 3 no 0.259 0 0
2 66 SER QB 287 no 10.0 5.6 0.017 0.307 0.290 6 1 no 0.933 0 1
2 67 GLY QA 286 no 70.0 100.0 0.010 0.010 0.000 6 1 no 0.000 0 0
2 68 CYS QB 123 yes 85.0 78.1 0.706 0.904 0.198 12 5 no 0.924 0 4
2 69 ARG QB 190 no 50.0 15.9 0.060 0.375 0.316 10 7 no 0.868 0 8
2 69 ARG QD 113 no 75.0 25.4 0.073 0.287 0.214 13 9 no 0.868 0 8
2 69 ARG QG 75 yes 85.0 43.4 0.391 0.900 0.509 14 8 yes 1.749 3 4
2 70 GLY QA 277 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 71 ILE QG 194 no 100.0 100.0 1.484 1.484 0.000 9 0 no 0.000 0 0
2 72 ASP QB 327 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.278 0 0
2 73 SER QB 276 no 5.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
2 74 LYS QB 29 no 65.0 41.5 0.545 1.312 0.767 19 11 yes 0.875 0 17
2 74 LYS QD 71 no 60.0 59.9 0.061 0.102 0.041 15 11 no 0.000 0 0
2 74 LYS QE 60 no 60.0 0.7 0.007 1.070 1.062 16 12 no 0.296 0 0
2 74 LYS QG 31 no 60.0 22.3 0.149 0.669 0.520 19 12 yes 1.063 7 8
2 75 HIS QB 143 no 25.0 45.4 0.037 0.081 0.044 11 0 no 0.834 0 2
2 76 TRP QB 33 no 100.0 84.5 5.972 7.072 1.099 18 4 yes 2.026 9 17
2 77 ASN QB 205 no 75.0 87.8 0.005 0.006 0.001 9 4 no 0.130 0 0
2 77 ASN QD 273 no 95.0 80.8 0.237 0.293 0.056 7 6 no 0.130 0 0
2 78 SER QB 285 no 5.0 100.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 79 TYR QB 127 yes 75.0 98.5 0.151 0.154 0.002 12 6 no 0.141 0 0
2 79 TYR QD 213 no 100.0 100.0 9.511 9.512 0.000 9 5 no 0.076 0 0
2 79 TYR QE 238 no 100.0 98.9 14.241 14.407 0.166 8 5 no 0.560 0 1
2 80 CYS QB 275 no 100.0 100.0 0.913 0.913 0.000 6 0 no 0.000 0 0
2 84 HIS QB 193 no 35.0 87.0 0.009 0.011 0.001 9 0 no 0.114 0 0
2 86 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
2 86 PHE QD 231 no 40.0 99.0 0.033 0.034 0.000 8 4 no 0.083 0 0
2 86 PHE QE 265 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 87 VAL QG 25 no 95.0 29.0 1.226 4.223 2.998 19 4 yes 1.785 23 26
2 88 LYS QB 333 no 85.0 61.1 0.549 0.899 0.350 3 1 no 0.750 0 2
2 88 LYS QD 301 no 90.0 54.5 0.420 0.770 0.350 6 4 yes 1.515 2 4
2 88 LYS QE 335 no 40.0 7.9 0.024 0.298 0.274 3 2 no 0.880 0 8
2 88 LYS QG 261 no 75.0 29.5 0.129 0.438 0.309 7 3 no 0.880 0 8
2 90 LEU QB 311 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 90 LEU QD 43 no 100.0 95.1 7.109 7.473 0.364 17 6 yes 1.652 2 5
2 93 ASP QB 315 no 100.0 100.0 0.071 0.071 0.000 5 2 no 0.757 0 1
2 94 GLU QB 297 no 65.0 37.1 0.104 0.281 0.177 6 3 no 0.753 0 11
2 94 GLU QG 260 no 60.0 12.7 0.027 0.210 0.183 7 3 no 0.703 0 8
2 95 LYS QB 189 no 100.0 100.0 0.003 0.003 0.000 10 7 no 0.000 0 0
2 95 LYS QD 247 no 70.0 52.6 0.131 0.248 0.118 8 6 no 0.668 0 5
2 95 LYS QE 253 no 80.0 30.4 0.139 0.458 0.319 8 7 no 0.960 0 9
2 95 LYS QG 217 no 50.0 6.7 0.014 0.216 0.201 9 6 no 0.960 0 4
2 96 GLN QB 187 no 70.0 90.3 0.127 0.140 0.014 10 6 no 0.563 0 3
2 96 GLN QE 246 no 30.0 84.4 0.068 0.081 0.013 8 6 no 0.372 0 0
2 96 GLN QG 300 no 55.0 60.4 0.010 0.017 0.007 6 4 no 0.124 0 0
2 99 TRP QB 309 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 100 ARG QB 140 no 100.0 96.3 0.500 0.519 0.019 12 8 no 0.570 0 1
2 100 ARG QD 139 no 75.0 69.5 0.064 0.093 0.028 12 8 no 0.570 0 1
2 100 ARG QG 90 yes 95.0 96.0 1.092 1.137 0.045 14 10 no 0.914 0 1
2 101 PHE QB 67 yes 100.0 94.5 0.100 0.106 0.006 15 2 no 0.223 0 0
2 101 PHE QD 329 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 102 ILE QG 103 yes 100.0 100.0 0.368 0.368 0.000 13 2 no 0.000 0 0
2 103 ARG QB 47 yes 100.0 95.1 1.348 1.417 0.069 17 9 no 0.657 0 3
2 103 ARG QD 167 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
2 103 ARG QG 77 no 90.0 85.8 0.355 0.414 0.059 14 9 no 0.551 0 2
2 104 ILE QG 101 yes 100.0 73.5 2.810 3.822 1.012 13 0 yes 1.734 8 16
2 105 ASP QB 284 no 45.0 10.3 0.014 0.134 0.120 6 1 yes 1.420 1 2
2 108 CYS QB 149 no 100.0 100.0 1.352 1.352 0.000 11 4 no 0.000 0 0
2 109 VAL QG 11 no 100.0 97.9 14.357 14.671 0.315 21 1 yes 1.080 1 10
2 110 CYS QB 147 no 20.0 68.1 0.137 0.201 0.064 11 3 no 0.605 0 2
2 111 VAL QG 17 no 95.0 77.2 5.212 6.755 1.543 21 8 yes 4.026 3 9
2 112 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
2 112 LEU QD 1 no 100.0 88.8 20.150 22.691 2.541 47 12 yes 2.181 12 42
2 113 SER QB 283 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 114 ARG QB 319 no 90.0 42.3 0.001 0.001 0.001 5 3 no 0.090 0 0
2 114 ARG QD 299 no 15.0 98.8 0.001 0.001 0.000 6 4 no 0.016 0 0
2 114 ARG QG 259 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 115 LYS QB 37 no 85.0 32.3 1.303 4.029 2.726 18 10 yes 2.884 19 37
2 115 LYS QD 89 yes 75.0 36.8 1.419 3.858 2.439 14 10 yes 3.756 8 11
2 115 LYS QE 245 no 65.0 10.3 0.153 1.486 1.333 8 6 yes 1.188 3 13
2 115 LYS QG 59 no 85.0 29.5 0.956 3.244 2.288 16 12 yes 3.208 13 15
2 118 ARG QB 109 no 50.0 16.8 0.282 1.674 1.392 13 8 yes 2.446 8 18
2 118 ARG QD 237 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
2 118 ARG QG 181 no 45.0 1.9 0.018 0.942 0.925 10 5 yes 2.004 5 9
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