NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450937 |
2rmk   |
11010 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rmk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 362
_Stereo_assign_list.Swap_count 76
_Stereo_assign_list.Swap_percentage 21.0
_Stereo_assign_list.Deassign_count 80
_Stereo_assign_list.Deassign_percentage 22.1
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 84.434
_Stereo_assign_list.Total_e_high_states 649.893
_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 215 no 100.0 99.4 4.345 4.371 0.026 6 4 no 0.794 0 1
1 1 MET QG 62 no 100.0 100.0 2.110 2.111 0.000 16 8 no 0.053 0 0
1 2 GLN QB 47 yes 100.0 98.7 0.861 0.872 0.011 18 10 no 0.126 0 0
1 2 GLN QE 40 yes 100.0 33.8 3.044 9.018 5.974 20 13 no 0.126 0 0
1 2 GLN QG 35 no 100.0 82.0 5.526 6.738 1.212 21 13 yes 1.062 3 3
1 4 ILE QG 79 no 84.0 33.8 0.719 2.129 1.410 14 8 yes 1.304 3 3
1 5 LYS QB 348 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LYS QD 362 no 100.0 50.5 0.005 0.010 0.005 1 1 no 0.384 0 0
1 5 LYS QG 206 no 76.0 21.2 0.043 0.205 0.161 6 3 no 0.955 0 4
1 6 CYS QB 191 no 60.0 57.4 0.359 0.625 0.266 7 5 no 0.584 0 1
1 7 VAL QG 141 no 68.0 68.2 0.300 0.439 0.140 9 2 no 0.955 0 4
1 8 VAL QG 34 no 92.0 89.4 9.864 11.032 1.168 21 8 yes 1.636 9 15
1 9 VAL QG 162 no 56.0 75.9 2.204 2.904 0.701 8 1 yes 1.503 10 13
1 12 GLY QA 303 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 90 no 100.0 97.8 0.627 0.641 0.014 13 6 no 0.000 0 0
1 19 LEU QD 18 no 100.0 99.8 5.886 5.901 0.015 27 14 no 0.162 0 0
1 20 LEU QB 347 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 20 LEU QD 260 yes 80.0 88.3 2.127 2.410 0.283 4 3 yes 1.378 2 2
1 22 SER QB 214 yes 100.0 100.0 3.723 3.723 0.000 6 4 no 0.024 0 0
1 23 TYR QB 318 no 100.0 100.0 0.042 0.042 0.000 2 1 no 0.582 0 1
1 26 ASN QB 53 no 100.0 67.5 1.629 2.412 0.783 17 6 no 0.658 0 4
1 26 ASN QD 213 yes 100.0 99.8 0.685 0.687 0.002 6 4 no 0.116 0 0
1 28 PHE QB 270 no 60.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 PRO QD 346 no 100.0 100.0 1.452 1.453 0.000 1 0 no 0.044 0 0
1 32 TYR QB 246 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ILE QG 200 no 60.0 98.7 0.014 0.014 0.000 6 1 no 0.052 0 0
1 34 PRO QD 269 no 68.0 62.7 0.063 0.101 0.038 3 0 no 0.739 0 5
1 36 VAL QG 42 no 72.0 32.1 0.503 1.568 1.065 19 8 yes 1.682 8 25
1 41 SER QB 202 no 44.0 19.1 0.003 0.013 0.011 6 2 no 0.162 0 0
1 43 ASN QB 110 no 100.0 99.9 1.440 1.441 0.001 11 4 no 0.050 0 0
1 43 ASN QD 61 no 100.0 98.1 0.512 0.522 0.010 16 8 no 0.060 0 0
1 44 VAL QG 6 no 88.0 70.8 6.197 8.748 2.550 35 23 yes 2.174 9 16
1 45 MET QB 224 no 72.0 97.6 0.055 0.057 0.001 5 1 no 0.163 0 0
1 45 MET QG 172 yes 100.0 100.0 2.462 2.462 0.000 7 0 no 0.012 0 0
1 46 VAL QG 28 no 84.0 90.5 8.050 8.891 0.841 23 11 yes 1.320 7 16
1 47 ASP QB 140 no 68.0 64.9 0.283 0.436 0.153 9 2 no 0.435 0 0
1 48 GLY QA 194 no 100.0 100.0 0.217 0.217 0.000 6 0 no 0.000 0 0
1 49 LYS QB 138 no 72.0 43.6 0.465 1.066 0.601 9 1 yes 1.482 7 7
1 49 LYS QD 302 yes 76.0 42.6 0.173 0.406 0.233 2 0 yes 1.063 4 6
1 49 LYS QE 361 no 36.0 13.3 0.015 0.111 0.096 1 1 no 0.089 0 0
1 50 PRO QB 345 no 28.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 50 PRO QD 245 yes 100.0 100.0 0.953 0.953 0.000 4 0 no 0.035 0 0
1 51 VAL QG 4 no 80.0 67.2 8.843 13.164 4.321 36 21 yes 2.375 28 38
1 52 ASN QB 41 yes 96.0 98.1 1.639 1.670 0.032 19 7 no 0.794 0 1
1 52 ASN QD 37 yes 100.0 97.8 2.619 2.678 0.058 20 5 no 0.258 0 0
1 53 LEU QB 131 no 100.0 99.8 1.877 1.881 0.003 10 5 no 0.202 0 0
1 53 LEU QD 32 no 52.0 12.9 0.331 2.558 2.227 22 14 yes 1.268 12 17
1 54 GLY QA 277 no 84.0 100.0 0.127 0.127 0.000 3 1 no 0.000 0 0
1 55 LEU QB 317 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 55 LEU QD 27 no 80.0 72.5 3.038 4.190 1.152 23 9 yes 1.498 5 21
1 56 TRP QB 344 no 96.0 100.0 0.472 0.472 0.000 1 0 no 0.010 0 0
1 57 ASP QB 343 no 92.0 79.4 0.001 0.001 0.000 1 0 no 0.123 0 0
1 61 LEU QB 153 yes 96.0 93.8 0.125 0.133 0.008 9 5 no 0.265 0 0
1 61 LEU QD 50 yes 92.0 92.1 1.365 1.482 0.117 17 3 no 0.909 0 5
1 62 GLU QB 199 no 56.0 19.7 0.004 0.020 0.016 6 1 no 0.217 0 0
1 62 GLU QG 301 no 52.0 33.1 0.314 0.950 0.636 2 0 yes 1.541 5 12
1 63 ASP QB 300 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 67 LEU QB 342 no 72.0 43.8 0.004 0.008 0.005 1 0 no 0.449 0 0
1 67 LEU QD 10 no 84.0 75.0 3.779 5.039 1.260 32 16 yes 2.391 7 19
1 70 LEU QB 150 no 100.0 98.3 0.023 0.023 0.000 9 4 no 0.651 0 1
1 70 LEU QD 12 no 88.0 85.9 3.999 4.655 0.655 31 12 yes 1.264 5 18
1 71 SER QB 223 no 68.0 12.7 0.007 0.053 0.046 5 1 no 0.488 0 0
1 72 TYR QB 268 yes 100.0 100.0 0.186 0.187 0.000 3 0 no 0.027 0 0
1 74 GLN QB 286 no 88.0 54.5 0.150 0.275 0.125 3 2 yes 1.005 1 3
1 74 GLN QE 93 yes 100.0 92.9 3.740 4.024 0.285 13 8 yes 1.136 2 3
1 74 GLN QG 253 no 16.0 24.0 0.003 0.012 0.009 4 1 no 0.421 0 0
1 76 ASP QB 299 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.244 0 0
1 77 VAL QG 8 no 96.0 88.9 6.121 6.885 0.764 33 14 yes 2.151 4 15
1 78 PHE QB 360 no 80.0 59.6 0.009 0.015 0.006 1 1 no 0.000 0 0
1 79 LEU QB 158 yes 100.0 99.9 1.084 1.085 0.001 9 7 no 0.053 0 0
1 79 LEU QD 2 no 100.0 99.9 37.507 37.557 0.050 38 17 yes 1.075 1 1
1 81 CYS QB 316 yes 100.0 47.5 0.187 0.394 0.207 2 1 no 0.000 0 0
1 82 PHE QB 255 no 100.0 100.0 0.002 0.002 0.000 4 2 no 0.148 0 0
1 83 SER QB 359 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 LEU QB 315 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 LEU QD 25 no 100.0 98.3 10.448 10.632 0.184 24 11 no 0.147 0 0
1 85 VAL QG 16 no 80.0 91.9 7.375 8.025 0.651 27 11 yes 1.187 3 9
1 86 SER QB 285 yes 96.0 92.1 0.854 0.927 0.073 3 2 yes 1.155 1 1
1 87 PRO QB 314 no 100.0 100.0 1.268 1.268 0.000 2 1 no 0.000 0 0
1 87 PRO QD 326 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 PRO QG 127 no 100.0 100.0 0.851 0.851 0.000 10 4 no 0.043 0 0
1 89 SER QB 341 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 PHE QB 244 no 100.0 100.0 1.745 1.745 0.000 4 0 no 0.042 0 0
1 91 GLU QB 159 no 52.0 18.0 0.177 0.986 0.809 8 0 yes 1.317 12 12
1 92 ASN QB 188 no 4.0 28.5 0.000 0.001 0.000 7 4 no 0.100 0 0
1 92 ASN QD 109 no 100.0 99.8 2.077 2.082 0.005 11 4 no 0.136 0 0
1 93 VAL QG 14 no 100.0 99.9 12.345 12.356 0.011 27 6 no 0.148 0 0
1 94 ARG QB 96 no 32.0 21.3 0.030 0.140 0.110 12 2 no 0.856 0 3
1 94 ARG QD 243 no 56.0 47.6 0.214 0.450 0.236 4 0 yes 1.503 4 4
1 96 LYS QB 284 no 52.0 3.5 0.000 0.004 0.004 3 2 no 0.091 0 0
1 96 LYS QD 186 no 40.0 8.1 0.044 0.538 0.494 7 3 yes 1.303 9 10
1 96 LYS QG 145 no 88.0 98.5 0.073 0.074 0.001 9 3 no 0.473 0 0
1 97 TRP QB 313 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 98 TYR QB 267 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 PRO QB 266 yes 100.0 100.0 0.108 0.108 0.000 3 0 no 0.000 0 0
1 99 PRO QD 227 no 12.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 99 PRO QG 234 no 100.0 100.0 0.314 0.314 0.000 5 3 no 0.029 0 0
1 100 GLU QB 340 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.300 0 0
1 101 VAL QG 57 no 88.0 73.1 2.549 3.486 0.937 16 0 yes 1.893 8 8
1 102 ARG QB 339 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 ARG QG 198 no 96.0 94.1 1.609 1.709 0.100 6 1 yes 1.491 1 1
1 103 HIS QB 325 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.071 0 0
1 104 HIS QB 252 no 76.0 63.5 0.031 0.049 0.018 4 1 no 0.294 0 0
1 105 CYS QB 338 no 88.0 45.8 0.003 0.007 0.004 1 0 no 0.254 0 0
1 106 PRO QD 337 no 16.0 99.9 0.051 0.051 0.000 1 0 no 0.039 0 0
1 107 ASN QB 212 yes 88.0 84.9 0.169 0.199 0.030 6 4 no 0.465 0 0
1 107 ASN QD 157 no 100.0 71.5 0.501 0.700 0.200 9 7 no 0.465 0 0
1 109 PRO QB 113 no 68.0 82.6 0.080 0.097 0.017 11 5 no 0.729 0 2
1 109 PRO QD 251 no 96.0 90.8 0.000 0.000 0.000 4 1 no 0.029 0 0
1 109 PRO QG 358 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 110 ILE QG 222 no 100.0 100.0 0.078 0.078 0.000 5 1 no 0.518 0 1
1 111 ILE QG 68 no 100.0 60.7 1.550 2.553 1.002 15 9 no 0.669 0 1
1 112 LEU QB 205 no 100.0 99.9 0.927 0.929 0.001 6 3 no 0.034 0 0
1 112 LEU QD 15 no 80.0 85.1 6.564 7.712 1.148 27 9 yes 1.611 14 17
1 113 VAL QG 11 no 100.0 99.7 7.550 7.571 0.021 31 11 no 0.193 0 0
1 114 GLY QA 298 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 LEU QB 233 no 96.0 100.0 1.615 1.615 0.000 5 3 no 0.032 0 0
1 117 LEU QD 22 no 84.0 76.7 6.545 8.533 1.988 26 14 yes 2.073 19 28
1 118 ASP QB 336 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 119 LEU QB 324 no 100.0 100.0 0.095 0.095 0.000 2 2 no 0.000 0 0
1 119 LEU QD 66 no 76.0 80.4 6.676 8.301 1.625 15 7 yes 2.755 19 19
1 120 ARG QB 116 no 92.0 43.7 0.778 1.782 1.003 11 6 no 0.984 0 1
1 120 ARG QG 335 yes 96.0 91.7 0.225 0.245 0.020 1 0 no 0.713 0 1
1 121 ASP QB 161 no 100.0 100.0 0.170 0.170 0.000 8 1 no 0.008 0 0
1 122 ASP QB 144 no 100.0 83.4 0.011 0.013 0.002 9 3 no 0.297 0 0
1 123 LYS QB 105 yes 100.0 94.5 3.334 3.527 0.193 11 2 yes 1.154 1 3
1 123 LYS QD 297 yes 100.0 100.0 1.859 1.859 0.000 2 0 no 0.000 0 0
1 123 LYS QE 211 no 84.0 90.7 1.087 1.200 0.112 6 4 no 0.297 0 0
1 123 LYS QG 126 no 100.0 100.0 5.148 5.149 0.001 10 4 no 0.052 0 0
1 124 ASP QB 177 no 20.0 17.8 0.052 0.292 0.240 7 1 no 0.988 0 1
1 126 ILE QG 103 yes 100.0 92.5 0.837 0.905 0.068 12 6 no 0.161 0 0
1 127 GLU QB 75 no 100.0 99.9 1.796 1.796 0.001 14 5 no 0.060 0 0
1 127 GLU QG 24 no 100.0 99.9 2.647 2.649 0.002 24 11 no 0.050 0 0
1 128 LYS QB 99 yes 92.0 86.4 2.408 2.788 0.380 12 4 yes 1.141 3 6
1 128 LYS QE 334 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 128 LYS QG 74 no 92.0 67.2 1.221 1.816 0.595 14 5 yes 1.248 4 4
1 129 LEU QB 143 no 100.0 80.8 0.401 0.496 0.095 9 3 no 0.048 0 0
1 129 LEU QD 7 no 88.0 78.8 5.996 7.612 1.616 34 12 yes 2.285 12 22
1 130 LYS QB 254 no 100.0 100.0 1.655 1.655 0.000 4 2 no 0.000 0 0
1 130 LYS QD 210 yes 100.0 99.4 1.847 1.858 0.011 6 4 no 0.132 0 0
1 130 LYS QE 357 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 130 LYS QG 38 no 100.0 99.5 1.575 1.583 0.007 20 9 no 0.132 0 0
1 131 GLU QB 78 yes 100.0 97.8 2.464 2.521 0.057 14 6 no 0.186 0 0
1 131 GLU QG 23 no 92.0 77.3 5.055 6.538 1.484 25 14 yes 2.707 3 11
1 132 LYS QB 232 yes 100.0 100.0 0.698 0.698 0.000 5 3 no 0.009 0 0
1 132 LYS QD 204 no 100.0 99.5 0.518 0.520 0.003 6 3 no 0.070 0 0
1 132 LYS QE 261 no 100.0 100.0 0.959 0.959 0.000 4 4 no 0.000 0 0
1 132 LYS QG 165 no 100.0 99.4 1.247 1.255 0.008 8 2 no 0.098 0 0
1 133 LYS QB 193 yes 100.0 99.9 0.234 0.234 0.000 6 0 no 0.039 0 0
1 133 LYS QD 226 no 44.0 10.7 0.070 0.658 0.588 5 2 yes 1.264 6 14
1 133 LYS QG 333 no 56.0 32.5 0.281 0.865 0.584 1 0 yes 1.190 11 11
1 134 LEU QB 190 yes 100.0 100.0 0.809 0.809 0.000 7 5 no 0.000 0 0
1 134 LEU QD 17 no 100.0 93.9 19.560 20.824 1.264 27 13 yes 1.347 1 1
1 136 PRO QB 149 no 80.0 71.5 0.415 0.581 0.165 9 4 no 0.873 0 5
1 136 PRO QD 312 no 100.0 79.3 0.937 1.182 0.245 2 1 no 0.027 0 0
1 137 ILE QG 122 no 100.0 99.8 1.158 1.160 0.002 10 1 no 0.067 0 0
1 139 TYR QB 276 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 140 PRO QB 275 no 76.0 99.4 0.375 0.377 0.002 3 1 no 0.098 0 0
1 140 PRO QD 197 no 100.0 100.0 0.070 0.070 0.000 6 1 no 0.339 0 0
1 140 PRO QG 332 no 100.0 100.0 0.568 0.568 0.000 1 0 no 0.000 0 0
1 141 GLN QB 171 no 4.0 91.4 0.013 0.014 0.001 7 0 no 0.163 0 0
1 141 GLN QE 242 no 100.0 99.8 1.249 1.251 0.002 4 0 no 0.086 0 0
1 141 GLN QG 218 no 96.0 88.1 0.693 0.786 0.093 5 0 yes 1.371 1 1
1 142 GLY QA 241 yes 100.0 99.9 0.567 0.568 0.001 4 0 no 0.058 0 0
1 143 LEU QB 72 yes 88.0 96.4 0.817 0.847 0.030 14 1 no 0.619 0 2
1 143 LEU QD 166 no 92.0 97.7 9.485 9.708 0.223 8 3 yes 1.109 2 7
1 145 MET QB 265 no 60.0 37.1 0.013 0.035 0.022 3 0 no 0.279 0 0
1 147 LYS QB 240 no 100.0 100.0 2.654 2.654 0.000 4 0 no 0.023 0 0
1 147 LYS QD 296 yes 96.0 99.8 2.387 2.392 0.005 2 0 no 0.146 0 0
1 147 LYS QG 217 no 96.0 95.9 0.138 0.144 0.006 5 0 no 0.285 0 0
1 148 GLU QB 331 yes 100.0 99.6 0.122 0.123 0.000 1 0 no 0.048 0 0
1 148 GLU QG 121 no 56.0 54.1 0.465 0.860 0.395 10 0 yes 1.050 3 28
1 149 ILE QG 176 no 100.0 59.7 0.050 0.084 0.034 7 1 no 0.518 0 1
1 150 GLY QA 239 no 100.0 100.0 0.030 0.030 0.000 4 0 no 0.239 0 0
1 152 VAL QG 3 no 100.0 95.6 26.571 27.808 1.237 37 10 no 0.669 0 1
1 153 LYS QB 221 no 100.0 99.9 0.868 0.869 0.001 5 1 no 0.000 0 0
1 153 LYS QD 134 yes 96.0 84.6 0.581 0.687 0.106 10 6 yes 1.265 1 3
1 153 LYS QE 92 no 68.0 13.8 0.088 0.636 0.548 13 8 yes 1.455 7 8
1 153 LYS QG 95 no 96.0 94.4 2.501 2.651 0.149 12 1 yes 1.565 1 2
1 154 TYR QB 283 no 96.0 12.6 0.053 0.424 0.371 3 2 no 0.000 0 0
1 155 LEU QB 64 no 100.0 97.3 1.487 1.528 0.041 16 10 no 0.669 0 1
1 155 LEU QD 5 no 100.0 97.3 7.337 7.541 0.204 35 19 no 0.444 0 0
1 156 GLU QB 311 no 12.0 8.2 0.000 0.000 0.000 2 1 no 0.000 0 0
1 156 GLU QG 250 no 72.0 57.0 0.186 0.326 0.140 4 1 yes 0.745 0 16
1 157 CYS QB 115 no 84.0 44.0 0.099 0.224 0.126 11 6 no 0.561 0 5
1 158 SER QB 196 no 80.0 99.9 0.039 0.039 0.000 6 1 no 0.024 0 0
1 160 LEU QB 148 no 100.0 99.5 0.006 0.006 0.000 9 4 no 0.132 0 0
1 160 LEU QD 31 no 100.0 99.9 6.268 6.276 0.009 22 6 no 0.091 0 0
1 162 GLN QB 133 no 100.0 100.0 1.501 1.502 0.001 10 6 no 0.054 0 0
1 162 GLN QE 87 no 76.0 77.3 1.408 1.822 0.414 13 5 yes 1.130 3 15
1 162 GLN QG 117 no 68.0 78.7 0.035 0.044 0.009 11 8 no 0.336 0 0
1 163 ARG QB 185 no 96.0 97.1 0.016 0.016 0.000 7 3 no 0.084 0 0
1 163 ARG QD 56 no 96.0 47.9 0.721 1.506 0.784 17 11 no 0.427 0 0
1 163 ARG QG 114 no 96.0 13.5 0.094 0.699 0.605 11 6 no 0.390 0 0
1 164 GLY QA 295 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 LEU QB 187 no 100.0 99.5 0.066 0.066 0.000 7 4 no 0.060 0 0
1 165 LEU QD 1 no 100.0 92.5 19.367 20.945 1.578 45 18 no 0.582 0 1
1 166 LYS QB 152 yes 96.0 99.7 0.968 0.971 0.003 9 5 no 0.242 0 0
1 166 LYS QD 139 no 88.0 77.7 0.037 0.048 0.011 9 2 no 0.242 0 0
1 166 LYS QE 356 no 36.0 95.8 0.059 0.062 0.003 1 1 no 0.242 0 0
1 166 LYS QG 108 no 64.0 58.4 0.269 0.460 0.192 11 4 yes 0.800 0 25
1 168 VAL QG 20 no 100.0 100.0 19.483 19.483 0.000 26 9 no 0.024 0 0
1 169 PHE QB 238 no 96.0 81.2 0.591 0.728 0.137 5 4 no 0.561 0 5
1 170 ASP QB 147 no 52.0 0.2 0.002 0.725 0.724 9 4 no 0.568 0 6
1 171 GLU QB 100 yes 96.0 82.3 0.145 0.176 0.031 12 5 no 0.266 0 0
1 171 GLU QG 183 no 100.0 100.0 0.064 0.064 0.000 7 2 no 0.014 0 0
1 173 ILE QG 125 no 100.0 93.5 0.448 0.479 0.031 10 4 no 0.069 0 0
1 176 VAL QG 289 no 12.0 53.2 0.135 0.254 0.119 3 3 no 0.121 0 0
1 177 LEU QB 310 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 177 LEU QD 59 yes 100.0 100.0 8.675 8.676 0.001 16 4 no 0.075 0 0
1 178 CYS QB 184 no 48.0 10.5 0.005 0.046 0.041 7 3 no 0.315 0 0
1 179 PRO QB 259 no 92.0 50.8 0.278 0.547 0.270 4 3 yes 0.761 0 16
1 179 PRO QD 288 no 60.0 53.9 0.362 0.671 0.309 3 3 no 0.315 0 0
1 179 PRO QG 330 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 180 PRO QB 137 yes 100.0 99.1 0.686 0.692 0.006 10 8 no 0.080 0 0
1 180 PRO QD 94 yes 100.0 77.0 1.480 1.923 0.443 13 11 no 0.095 0 0
1 180 PRO QG 282 yes 100.0 100.0 0.430 0.430 0.000 3 2 no 0.011 0 0
1 181 PRO QB 102 yes 100.0 94.9 1.348 1.421 0.073 12 6 no 0.077 0 0
1 181 PRO QD 70 yes 100.0 50.2 0.983 1.956 0.974 15 10 no 0.301 0 0
1 181 PRO QG 309 no 100.0 98.8 1.787 1.809 0.022 2 1 no 0.123 0 0
1 182 VAL QG 73 no 88.0 89.4 12.114 13.557 1.443 14 5 yes 2.124 9 11
1 183 LYS QB 216 no 72.0 57.1 0.122 0.213 0.091 5 0 yes 0.520 0 13
1 183 LYS QD 323 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 183 LYS QG 294 no 68.0 53.5 0.094 0.175 0.081 2 0 no 0.572 0 12
1 185 ARG QB 329 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 187 ARG QB 249 no 52.0 40.1 0.006 0.015 0.009 4 1 no 0.122 0 0
1 191 LEU QB 264 no 88.0 87.1 0.783 0.899 0.116 3 0 yes 1.000 1 3
1 191 LEU QD 263 no 72.0 47.9 0.345 0.720 0.375 3 0 yes 1.242 5 10
1 192 LEU QD 258 no 40.0 31.0 0.240 0.775 0.535 4 3 yes 2.220 2 6
2 2 ILE QG 164 no 96.0 99.8 1.149 1.151 0.002 8 2 no 0.128 0 0
2 3 PRO QB 156 no 92.0 86.5 0.383 0.442 0.060 9 7 no 0.734 0 2
2 3 PRO QD 54 no 92.0 76.9 0.291 0.378 0.087 17 10 no 0.734 0 3
2 3 PRO QG 136 yes 100.0 100.0 0.235 0.235 0.000 10 7 no 0.000 0 0
2 6 ASN QB 220 no 48.0 69.6 0.133 0.191 0.058 5 1 no 0.717 0 2
2 6 ASN QD 274 no 36.0 95.9 0.118 0.123 0.005 3 1 no 0.221 0 0
2 7 LEU QB 322 no 60.0 70.0 0.222 0.318 0.095 2 2 no 0.215 0 0
2 8 SER QB 219 no 72.0 84.7 0.269 0.318 0.049 5 1 yes 1.460 4 4
2 9 ARG QB 231 no 100.0 100.0 0.017 0.017 0.000 5 3 no 0.233 0 0
2 9 ARG QD 308 yes 76.0 62.7 0.381 0.608 0.226 2 1 yes 1.037 2 6
2 9 ARG QG 182 no 96.0 95.6 0.170 0.178 0.008 7 2 no 0.396 0 0
2 10 VAL QG 58 no 100.0 99.4 10.157 10.217 0.060 16 4 no 0.472 0 0
2 12 GLY QA 168 yes 100.0 99.9 2.827 2.831 0.003 8 4 no 0.077 0 0
2 13 LEU QB 130 no 100.0 98.6 0.801 0.812 0.011 10 5 no 0.393 0 0
2 13 LEU QD 21 no 100.0 89.2 7.067 7.921 0.854 26 10 no 0.187 0 0
2 14 GLU QB 98 yes 100.0 99.4 0.482 0.484 0.003 12 4 no 0.065 0 0
2 14 GLU QG 52 yes 100.0 99.4 1.866 1.877 0.011 17 6 no 0.393 0 0
2 15 LYS QB 237 no 100.0 100.0 0.613 0.613 0.000 5 4 no 0.052 0 0
2 15 LYS QD 328 no 100.0 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0
2 15 LYS QE 307 no 100.0 58.2 0.039 0.068 0.028 2 1 no 0.683 0 1
2 15 LYS QG 65 yes 100.0 50.4 2.983 5.920 2.938 15 4 no 0.683 0 1
2 16 GLN QB 85 yes 100.0 87.5 0.930 1.063 0.133 13 4 no 0.187 0 0
2 16 GLN QE 170 yes 100.0 99.5 0.366 0.368 0.002 8 6 no 0.064 0 0
2 16 GLN QG 107 no 100.0 64.4 0.399 0.620 0.221 11 4 no 0.090 0 0
2 17 LEU QB 112 yes 84.0 83.6 0.235 0.281 0.046 11 5 no 0.253 0 0
2 17 LEU QD 155 no 72.0 76.5 2.606 3.407 0.801 9 6 yes 2.088 18 38
2 19 ILE QG 175 no 100.0 100.0 0.055 0.055 0.000 7 1 no 0.000 0 0
2 20 GLU QB 355 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 20 GLU QG 82 no 100.0 99.1 0.840 0.848 0.008 13 2 no 0.065 0 0
2 21 LEU QB 89 no 100.0 93.1 2.086 2.241 0.155 13 6 no 0.062 0 0
2 21 LEU QD 45 no 76.0 47.7 1.000 2.095 1.096 18 8 yes 1.260 11 21
2 22 LYS QB 80 no 100.0 90.1 2.365 2.623 0.259 14 10 yes 1.153 1 1
2 22 LYS QD 281 no 92.0 66.9 0.121 0.181 0.060 3 2 no 0.889 0 2
2 22 LYS QE 236 no 60.0 24.0 0.164 0.684 0.520 5 4 yes 1.027 2 11
2 22 LYS QG 88 no 100.0 100.0 0.097 0.097 0.000 13 6 no 0.420 0 0
2 23 VAL QG 19 no 92.0 93.1 9.893 10.621 0.728 26 8 yes 2.168 6 11
2 24 LYS QB 111 yes 100.0 52.4 0.111 0.212 0.101 11 5 no 0.324 0 0
2 24 LYS QD 273 yes 100.0 100.0 0.403 0.403 0.000 3 1 no 0.000 0 0
2 24 LYS QE 104 no 88.0 25.4 0.023 0.089 0.067 12 8 no 0.683 0 1
2 25 GLN QB 272 no 100.0 100.0 0.081 0.081 0.000 3 1 no 0.290 0 0
2 25 GLN QE 321 no 40.0 81.6 0.011 0.014 0.003 2 2 no 0.000 0 0
2 25 GLN QG 167 no 96.0 99.1 1.548 1.561 0.014 8 4 no 0.419 0 0
2 26 GLY QA 293 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 GLU QB 69 yes 100.0 99.4 1.438 1.447 0.008 15 10 no 0.018 0 0
2 28 GLU QG 44 no 76.0 5.0 0.026 0.530 0.504 19 9 yes 1.279 6 12
2 29 ASN QB 124 no 100.0 86.9 0.070 0.081 0.011 10 4 no 0.131 0 0
2 29 ASN QD 192 no 100.0 99.5 2.116 2.126 0.011 7 6 no 0.131 0 0
2 30 MET QB 306 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 30 MET QG 354 no 12.0 100.0 0.009 0.009 0.000 1 1 no 0.000 0 0
2 31 ILE QG 60 no 100.0 99.6 2.059 2.068 0.009 16 5 no 0.069 0 0
2 32 GLN QB 262 yes 100.0 100.0 2.201 2.201 0.000 3 0 no 0.000 0 0
2 32 GLN QE 132 yes 100.0 86.3 0.390 0.452 0.062 10 6 no 0.484 0 0
2 32 GLN QG 119 no 76.0 55.2 0.560 1.016 0.455 11 9 no 0.484 0 0
2 34 TYR QB 181 yes 100.0 100.0 0.404 0.404 0.000 7 2 no 0.005 0 0
2 35 SER QB 123 yes 96.0 98.2 0.310 0.315 0.006 10 4 no 0.202 0 0
2 36 ASN QD 225 no 96.0 16.9 0.001 0.005 0.004 5 2 no 0.202 0 0
2 40 LYS QD 353 no 76.0 62.7 0.006 0.010 0.004 1 1 no 0.384 0 0
2 40 LYS QE 352 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 40 LYS QG 180 no 56.0 40.7 0.058 0.142 0.084 7 2 no 0.683 0 1
2 41 ASP QB 271 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 42 ARG QB 351 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 42 ARG QD 305 no 40.0 77.4 0.287 0.371 0.084 2 1 yes 1.376 2 5
2 43 LYS QB 97 no 56.0 2.4 0.020 0.839 0.819 12 4 yes 1.422 10 17
2 43 LYS QD 292 no 48.0 12.3 0.009 0.071 0.062 2 0 no 0.430 0 0
2 43 LYS QE 320 no 44.0 25.6 0.293 1.142 0.850 2 2 no 0.682 0 4
2 43 LYS QG 179 no 56.0 25.7 0.034 0.132 0.098 7 2 no 0.436 0 0
2 44 LEU QB 154 no 96.0 99.9 1.324 1.325 0.001 9 6 no 0.060 0 0
2 44 LEU QD 26 no 96.0 88.4 10.184 11.523 1.339 23 8 yes 1.855 3 7
2 45 LEU QB 203 no 80.0 68.2 0.743 1.090 0.347 6 3 yes 1.720 5 6
2 45 LEU QD 29 no 92.0 89.4 5.996 6.708 0.712 23 12 yes 2.135 6 7
2 46 LEU QB 84 no 100.0 84.7 0.065 0.076 0.012 13 4 no 0.036 0 0
2 46 LEU QD 43 no 100.0 98.5 4.450 4.517 0.067 19 9 no 0.557 0 1
2 49 GLN QB 55 no 96.0 51.1 0.861 1.686 0.825 17 11 yes 2.542 5 9
2 49 GLN QE 71 yes 100.0 99.8 0.584 0.585 0.001 15 11 no 0.133 0 0
2 49 GLN QG 30 no 92.0 32.0 0.499 1.558 1.059 23 18 yes 2.561 6 9
2 50 GLN QB 83 yes 84.0 81.5 0.433 0.531 0.098 13 4 no 0.781 0 4
2 50 GLN QE 257 no 100.0 96.2 0.009 0.009 0.000 4 3 no 0.448 0 0
2 50 GLN QG 63 no 68.0 38.9 0.526 1.355 0.828 16 9 yes 2.490 3 8
2 51 MET QB 39 no 100.0 93.7 2.446 2.610 0.165 20 10 no 0.152 0 0
2 51 MET QG 13 no 72.0 45.6 0.659 1.446 0.787 28 16 no 0.500 0 0
2 52 LEU QB 77 yes 100.0 99.9 0.123 0.123 0.000 14 6 no 0.026 0 0
2 52 LEU QD 9 no 100.0 95.7 9.967 10.412 0.445 33 16 yes 1.478 3 8
2 53 GLN QB 189 no 92.0 89.8 2.482 2.764 0.282 7 5 yes 1.102 2 4
2 53 GLN QE 327 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.183 0 0
2 53 GLN QG 319 no 60.0 69.5 0.010 0.015 0.005 2 2 no 0.000 0 0
2 54 ASP QB 76 yes 100.0 79.3 0.797 1.005 0.208 14 6 yes 1.501 2 4
2 55 SER QB 106 no 88.0 37.9 0.078 0.207 0.129 11 4 no 0.174 0 0
2 56 LYS QB 230 yes 100.0 100.0 0.491 0.491 0.000 5 3 no 0.054 0 0
2 56 LYS QD 280 no 80.0 31.5 0.001 0.005 0.003 3 2 no 0.000 0 0
2 56 LYS QE 169 no 60.0 28.1 0.079 0.280 0.202 8 6 yes 1.283 2 6
2 56 LYS QG 129 yes 96.0 76.6 0.274 0.358 0.084 10 5 no 0.683 0 1
2 58 LYS QB 146 no 100.0 87.8 0.663 0.756 0.092 9 4 no 0.054 0 0
2 58 LYS QD 201 no 48.0 80.1 0.010 0.012 0.002 6 2 no 0.039 0 0
2 58 LYS QE 256 no 28.0 34.6 0.002 0.006 0.004 4 3 no 0.063 0 0
2 58 LYS QG 46 no 40.0 21.0 0.131 0.625 0.493 18 9 yes 1.190 7 7
2 59 ILE QG 195 no 96.0 99.5 0.306 0.307 0.001 6 1 no 0.189 0 0
2 60 ASP QB 51 no 100.0 99.5 2.092 2.101 0.010 17 4 no 0.171 0 0
2 61 ILE QG 81 no 96.0 5.6 0.004 0.072 0.068 13 1 yes 1.046 1 3
2 62 ILE QG 86 no 92.0 74.5 0.058 0.077 0.020 13 5 no 0.187 0 0
2 63 ARG QB 142 yes 100.0 99.8 0.552 0.553 0.001 9 3 no 0.168 0 0
2 63 ARG QD 209 yes 92.0 90.1 0.554 0.614 0.061 6 4 no 0.450 0 0
2 63 ARG QG 279 no 92.0 87.2 0.415 0.476 0.061 3 2 no 0.852 0 2
2 64 MET QB 248 yes 100.0 100.0 1.738 1.738 0.000 4 1 no 0.008 0 0
2 64 MET QG 33 yes 100.0 95.6 3.581 3.745 0.165 21 7 no 0.032 0 0
2 65 GLN QB 36 no 100.0 91.1 0.577 0.633 0.056 21 15 no 0.134 0 0
2 65 GLN QE 118 yes 100.0 100.0 1.232 1.232 0.000 11 9 no 0.000 0 0
2 65 GLN QG 49 yes 100.0 94.3 0.409 0.434 0.025 18 13 no 0.134 0 0
2 66 LEU QB 278 no 96.0 83.6 0.002 0.002 0.000 3 2 no 0.120 0 0
2 66 LEU QD 151 no 84.0 87.6 4.754 5.426 0.672 9 5 yes 1.696 5 12
2 67 ARG QB 128 yes 100.0 79.5 0.149 0.187 0.038 10 5 no 0.472 0 0
2 67 ARG QD 350 no 8.0 79.4 0.014 0.017 0.004 1 1 no 0.225 0 0
2 67 ARG QG 101 no 56.0 75.4 0.659 0.874 0.215 12 6 no 0.655 0 7
2 68 ARG QB 208 no 100.0 95.9 0.710 0.740 0.030 6 4 no 0.143 0 0
2 68 ARG QD 229 yes 96.0 93.8 0.274 0.292 0.018 5 3 no 0.613 0 1
2 68 ARG QG 91 yes 100.0 99.5 1.145 1.151 0.006 13 8 no 0.147 0 0
2 70 LEU QB 174 no 100.0 100.0 0.484 0.484 0.000 7 1 no 0.000 0 0
2 70 LEU QD 67 no 100.0 93.3 2.484 2.662 0.178 15 8 no 0.938 0 4
2 71 GLN QB 291 yes 100.0 100.0 1.151 1.151 0.000 2 0 no 0.000 0 0
2 71 GLN QE 235 no 40.0 24.0 0.020 0.082 0.063 5 4 no 0.000 0 0
2 71 GLN QG 135 no 60.0 31.4 0.138 0.441 0.302 10 7 yes 1.200 3 5
2 73 ASP QB 173 no 96.0 93.1 0.043 0.046 0.003 7 1 no 0.442 0 0
2 74 GLN QB 120 yes 80.0 70.8 0.876 1.238 0.362 10 0 yes 1.469 4 5
2 74 GLN QG 349 no 4.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 75 LEU QB 163 no 100.0 100.0 0.074 0.074 0.000 8 2 no 0.000 0 0
2 75 LEU QD 48 no 96.0 93.0 4.612 4.959 0.347 18 11 yes 1.344 4 6
2 76 GLU QB 160 no 68.0 68.3 0.578 0.847 0.268 8 1 yes 1.651 2 2
2 76 GLU QG 290 no 76.0 59.6 0.002 0.003 0.001 2 0 no 0.093 0 0
2 77 ASN QB 178 no 68.0 86.0 0.063 0.074 0.010 7 2 no 0.158 0 0
2 77 ASN QD 287 no 16.0 41.5 0.005 0.011 0.006 3 3 no 0.158 0 0
2 78 GLN QB 207 no 76.0 19.9 0.028 0.139 0.111 6 4 no 0.511 0 1
2 78 GLN QE 228 yes 84.0 97.0 0.455 0.470 0.014 5 3 no 0.511 0 1
2 81 PRO QB 304 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.056 0 0
2 81 PRO QD 247 no 100.0 100.0 0.001 0.001 0.000 4 1 no 0.056 0 0
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