NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571078 |
2mda   |
19482 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mda
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 298
_Stereo_assign_list.Swap_count 88
_Stereo_assign_list.Swap_percentage 29.5
_Stereo_assign_list.Deassign_count 84
_Stereo_assign_list.Deassign_percentage 28.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 226.818
_Stereo_assign_list.Total_e_high_states 1471.490
_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 3 ASN QB 50 no 100.0 27.3 0.484 1.770 1.286 14 8 yes 1.729 2 15
1 3 ASN QD 252 no 40.0 100.0 0.015 0.015 0.000 4 4 no 0.000 0 0
1 4 PRO QB 180 no 100.0 58.1 1.305 2.247 0.942 7 3 no 0.160 0 0
1 4 PRO QD 64 no 90.0 30.2 0.822 2.721 1.899 13 8 yes 0.971 0 12
1 4 PRO QG 106 yes 100.0 86.7 6.829 7.879 1.049 10 6 no 0.186 0 0
1 5 LEU QB 179 yes 100.0 97.5 2.181 2.236 0.055 7 3 no 0.371 0 0
1 5 LEU QD 60 no 100.0 99.3 5.385 5.423 0.039 13 6 no 0.042 0 0
1 6 GLU QB 220 no 70.0 43.4 0.484 1.116 0.632 5 2 no 0.900 0 5
1 6 GLU QG 260 no 60.0 48.5 0.843 1.739 0.896 3 0 yes 1.944 7 7
1 8 VAL QG 188 no 100.0 89.6 10.888 12.152 1.264 6 0 yes 3.323 1 4
1 9 VAL QG 259 no 100.0 100.0 3.989 3.990 0.000 3 0 no 0.031 0 0
1 10 PHE QB 148 no 70.0 19.5 0.191 0.979 0.788 8 4 yes 1.013 1 10
1 10 PHE QD 92 yes 80.0 71.7 28.352 39.529 11.177 11 6 yes 4.136 14 16
1 10 PHE QE 248 yes 80.0 74.8 15.331 20.494 5.163 4 3 yes 2.551 6 6
1 11 GLU QB 162 yes 100.0 88.5 3.158 3.569 0.411 7 1 yes 1.089 1 1
1 11 GLU QG 160 yes 80.0 89.7 1.883 2.101 0.217 7 0 no 0.719 0 3
1 12 GLU QB 108 no 80.0 92.8 2.685 2.894 0.209 9 1 no 0.789 0 3
1 12 GLU QG 15 no 80.0 6.3 2.192 35.002 32.810 19 5 yes 3.653 8 14
1 13 ARG QB 34 yes 100.0 92.0 1.021 1.109 0.088 16 8 no 0.283 0 0
1 13 ARG QD 128 yes 100.0 94.5 0.968 1.025 0.056 9 5 no 0.252 0 0
1 13 ARG QG 82 no 100.0 89.5 0.647 0.723 0.076 12 7 no 0.383 0 0
1 14 ASP QB 48 yes 90.0 90.4 1.772 1.960 0.188 14 7 yes 1.094 1 2
1 15 GLY QA 208 no 100.0 98.8 0.080 0.081 0.001 5 0 no 0.324 0 0
1 16 ASN QB 26 no 30.0 2.6 0.052 1.968 1.916 17 5 yes 1.219 10 23
1 16 ASN QD 154 no 100.0 99.8 0.554 0.555 0.001 8 6 no 0.060 0 0
1 18 VAL QG 22 no 100.0 99.9 33.159 33.189 0.030 18 7 no 0.060 0 0
1 19 LEU QB 72 no 70.0 66.4 0.001 0.002 0.001 12 4 no 0.054 0 0
1 19 LEU QD 13 no 100.0 64.3 6.863 10.672 3.809 21 9 yes 2.189 3 4
1 20 ASN QB 54 no 80.0 96.1 0.023 0.024 0.001 13 3 no 0.071 0 0
1 20 ASN QD 120 no 90.0 29.1 0.005 0.017 0.012 9 3 no 0.258 0 0
1 21 LEU QB 119 yes 100.0 98.8 0.513 0.519 0.006 9 3 no 0.133 0 0
1 21 LEU QD 140 no 100.0 100.0 9.540 9.542 0.002 8 2 no 0.109 0 0
1 22 LEU QB 139 no 100.0 98.0 0.011 0.011 0.000 8 2 no 0.176 0 0
1 22 LEU QD 32 no 100.0 96.1 34.403 35.783 1.381 16 7 yes 0.652 0 6
1 23 PHE QB 80 yes 90.0 88.0 0.874 0.993 0.119 12 6 no 0.583 0 2
1 23 PHE QD 105 no 70.0 77.2 4.239 5.495 1.255 10 6 yes 1.036 1 7
1 23 PHE QE 298 no 60.0 99.1 1.026 1.035 0.009 1 1 no 0.287 0 0
1 24 SER QB 88 no 30.0 4.0 0.052 1.285 1.234 11 4 yes 1.924 4 7
1 25 LEU QB 234 no 20.0 91.1 0.053 0.058 0.005 4 0 no 0.227 0 0
1 25 LEU QD 110 no 100.0 96.9 4.327 4.464 0.137 9 2 no 0.409 0 0
1 26 ARG QB 282 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 297 no 50.0 16.1 0.037 0.231 0.194 1 1 no 0.737 0 4
1 26 ARG QG 238 no 60.0 52.3 0.215 0.411 0.196 4 1 no 0.956 0 7
1 27 GLY QA 258 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 SER QB 290 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 SER QB 219 no 60.0 13.0 0.253 1.946 1.694 5 2 yes 1.246 1 2
1 33 LEU QB 138 no 100.0 100.0 0.717 0.717 0.000 8 2 no 0.000 0 0
1 33 LEU QD 47 no 100.0 83.3 1.895 2.274 0.379 14 7 yes 1.409 2 2
1 34 SER QB 168 no 10.0 61.3 0.069 0.113 0.044 7 2 no 0.359 0 0
1 35 ARG QB 142 no 50.0 39.4 0.772 1.960 1.188 8 3 yes 2.881 6 10
1 35 ARG QD 262 no 70.0 36.9 0.153 0.413 0.261 3 1 yes 1.018 1 1
1 35 ARG QG 233 no 60.0 24.0 0.061 0.254 0.193 4 0 yes 0.733 0 5
1 37 VAL QG 20 no 100.0 95.6 32.912 34.426 1.514 18 4 yes 1.422 1 3
1 38 LYS QB 210 yes 100.0 100.0 0.953 0.953 0.000 5 1 no 0.034 0 0
1 38 LYS QD 270 no 80.0 62.5 0.186 0.298 0.112 3 2 no 0.067 0 0
1 38 LYS QE 152 yes 80.0 76.3 2.734 3.583 0.849 8 5 yes 1.184 2 8
1 38 LYS QG 147 yes 90.0 72.8 1.983 2.725 0.742 8 4 yes 1.331 1 4
1 39 VAL QG 2 yes 80.0 43.0 0.471 1.096 0.625 32 9 no 0.620 0 4
1 40 PHE QB 96 no 100.0 91.3 0.279 0.306 0.027 10 2 no 0.222 0 0
1 40 PHE QD 192 yes 100.0 100.0 2.027 2.028 0.000 6 2 no 0.043 0 0
1 40 PHE QE 244 yes 100.0 100.0 5.274 5.274 0.000 4 2 no 0.000 0 0
1 41 GLU QB 281 no 20.0 77.5 0.074 0.096 0.022 2 0 no 0.345 0 0
1 43 PHE QB 30 yes 100.0 100.0 0.162 0.162 0.000 17 8 no 0.006 0 0
1 43 PHE QD 100 yes 100.0 100.0 17.219 17.224 0.005 10 4 no 0.125 0 0
1 43 PHE QE 218 yes 100.0 100.0 4.818 4.818 0.000 5 2 no 0.000 0 0
1 44 GLU QB 207 no 100.0 97.6 0.087 0.089 0.002 5 0 no 0.355 0 0
1 44 GLU QG 232 no 40.0 69.3 0.557 0.804 0.247 4 0 yes 0.647 0 6
1 46 LYS QB 151 yes 100.0 99.9 4.607 4.610 0.003 8 5 no 0.104 0 0
1 46 LYS QD 237 no 50.0 14.5 0.040 0.278 0.238 4 1 yes 1.444 1 1
1 46 LYS QE 269 no 50.0 2.3 0.009 0.404 0.394 3 2 no 0.649 0 1
1 46 LYS QG 66 yes 90.0 60.5 0.860 1.423 0.562 13 9 yes 1.020 1 5
1 47 ILE QG 206 no 100.0 100.0 0.040 0.040 0.000 5 0 no 0.229 0 0
1 48 HIS QB 132 no 70.0 44.2 0.234 0.530 0.296 8 1 yes 0.887 0 7
1 49 HIS QB 198 no 90.0 80.3 2.729 3.399 0.671 6 3 no 0.036 0 0
1 50 LEU QB 94 no 100.0 88.2 0.047 0.053 0.006 10 1 no 0.315 0 0
1 50 LEU QD 52 no 100.0 81.5 20.824 25.558 4.734 13 1 no 0.000 0 0
1 51 GLU QB 159 yes 100.0 100.0 0.143 0.143 0.000 7 0 no 0.000 0 0
1 51 GLU QG 167 no 50.0 39.8 0.467 1.174 0.707 7 2 yes 1.379 3 5
1 53 ARG QB 231 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QD 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ARG QG 280 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 98 no 100.0 43.4 0.509 1.173 0.664 10 3 no 0.289 0 0
1 54 PRO QD 182 yes 100.0 99.7 0.868 0.870 0.003 7 5 no 0.114 0 0
1 54 PRO QG 247 no 100.0 94.8 0.449 0.473 0.025 4 3 no 0.163 0 0
1 56 GLN QB 118 no 70.0 7.8 0.012 0.148 0.137 9 3 no 0.854 0 1
1 56 GLN QE 251 no 100.0 74.0 0.152 0.206 0.053 4 4 no 0.579 0 1
1 56 GLN QG 24 yes 100.0 33.6 1.408 4.185 2.778 18 9 no 0.579 0 1
1 57 ARG QB 178 yes 100.0 99.9 1.212 1.213 0.002 7 3 no 0.080 0 0
1 57 ARG QD 268 no 30.0 46.5 0.071 0.152 0.082 3 2 no 0.651 0 1
1 57 ARG QG 124 yes 100.0 92.3 6.752 7.315 0.564 9 4 no 0.887 0 2
1 58 PRO QB 230 no 80.0 76.0 0.019 0.025 0.006 4 0 no 0.190 0 0
1 58 PRO QD 177 yes 80.0 40.2 0.738 1.834 1.096 7 3 no 0.386 0 0
1 58 PRO QG 279 no 80.0 64.8 0.081 0.125 0.044 2 0 no 0.466 0 0
1 59 LEU QB 102 no 90.0 64.8 0.606 0.935 0.329 10 5 no 0.442 0 0
1 59 LEU QD 146 no 100.0 99.2 6.604 6.655 0.051 8 4 no 0.688 0 1
1 61 GLY QA 257 no 60.0 0.9 0.000 0.052 0.051 3 0 no 0.436 0 0
1 62 SER QB 79 yes 80.0 51.8 0.578 1.117 0.539 12 6 yes 1.518 3 4
1 63 PRO QB 243 no 100.0 100.0 0.229 0.229 0.000 4 2 no 0.000 0 0
1 63 PRO QD 197 yes 100.0 95.4 0.299 0.313 0.014 6 3 no 0.280 0 0
1 63 PRO QG 286 no 40.0 21.8 0.066 0.301 0.235 2 2 no 0.118 0 0
1 64 HIS QB 117 no 50.0 13.2 0.129 0.981 0.852 9 3 yes 1.116 1 2
1 65 LEU QB 90 no 50.0 6.9 0.070 1.016 0.946 11 5 yes 1.173 3 14
1 65 LEU QD 127 no 100.0 99.7 1.750 1.754 0.005 9 5 no 0.142 0 0
1 66 GLU QB 196 no 50.0 57.4 0.586 1.022 0.435 6 3 no 0.841 0 3
1 66 GLU QG 166 no 60.0 63.7 1.054 1.655 0.601 7 2 yes 1.506 3 5
1 67 TYR QB 58 no 40.0 24.7 0.263 1.065 0.802 13 5 yes 1.430 4 5
1 67 TYR QD 123 no 100.0 97.8 12.069 12.334 0.266 9 4 yes 1.006 1 3
1 67 TYR QE 296 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 PHE QB 217 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 68 PHE QD 68 no 100.0 98.9 49.334 49.890 0.556 12 3 yes 1.109 3 5
1 68 PHE QE 278 no 100.0 100.0 20.517 20.517 0.000 2 0 no 0.029 0 0
1 69 VAL QG 19 no 100.0 99.8 23.543 23.596 0.053 18 3 no 0.315 0 0
1 70 ARG QB 116 no 60.0 23.2 0.144 0.618 0.474 9 3 yes 1.063 2 5
1 71 PHE QB 137 no 100.0 100.0 1.847 1.847 0.000 8 2 no 0.000 0 0
1 71 PHE QD 71 no 100.0 100.0 32.220 32.222 0.002 12 4 no 0.109 0 0
1 71 PHE QE 224 no 100.0 100.0 13.903 13.903 0.000 5 4 no 0.000 0 0
1 72 GLU QB 28 yes 100.0 59.4 4.417 7.441 3.024 17 6 no 0.115 0 0
1 72 GLU QG 38 yes 100.0 68.3 1.925 2.817 0.892 15 8 yes 1.197 1 2
1 73 VAL QG 6 no 100.0 96.1 21.215 22.086 0.871 28 11 no 0.430 0 0
1 74 PRO QB 86 yes 100.0 100.0 0.698 0.698 0.000 11 2 no 0.000 0 0
1 74 PRO QD 223 no 100.0 6.6 0.011 0.173 0.161 5 4 no 0.430 0 0
1 74 PRO QG 267 no 100.0 92.3 0.010 0.011 0.001 3 2 no 0.045 0 0
1 75 SER QB 205 no 30.0 45.6 0.051 0.112 0.061 5 0 no 0.780 0 1
1 76 GLY QA 158 yes 100.0 100.0 1.982 1.982 0.000 7 0 no 0.020 0 0
1 77 ASP QB 85 no 100.0 100.0 1.517 1.517 0.000 11 2 no 0.036 0 0
1 78 LEU QB 42 yes 100.0 95.0 0.629 0.662 0.033 14 4 no 0.219 0 0
1 78 LEU QD 10 no 100.0 95.7 14.580 15.233 0.653 23 9 no 0.172 0 0
1 81 LEU QB 57 yes 100.0 95.9 1.318 1.374 0.056 13 5 no 0.271 0 0
1 81 LEU QD 4 no 100.0 88.3 36.789 41.658 4.869 31 13 no 0.058 0 0
1 82 LEU QB 41 yes 100.0 100.0 2.774 2.774 0.000 14 4 no 0.000 0 0
1 82 LEU QD 36 no 100.0 100.0 5.897 5.897 0.000 15 4 no 0.021 0 0
1 83 SER QB 187 yes 100.0 99.4 1.131 1.138 0.007 6 0 no 0.098 0 0
1 84 SER QB 17 yes 80.0 76.1 1.657 2.178 0.522 19 7 yes 1.390 2 4
1 85 VAL QG 8 no 100.0 98.0 24.380 24.886 0.506 23 5 no 0.000 0 0
1 86 ARG QB 277 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ARG QD 295 no 90.0 79.8 0.073 0.092 0.019 1 1 no 0.000 0 0
1 86 ARG QG 284 no 60.0 69.6 1.251 1.798 0.547 2 1 yes 1.428 3 3
1 87 ARG QB 242 yes 100.0 94.7 4.423 4.669 0.246 4 2 no 0.130 0 0
1 87 ARG QD 176 yes 80.0 67.9 4.304 6.336 2.032 7 3 yes 1.326 4 4
1 87 ARG QG 175 yes 100.0 93.9 0.425 0.453 0.028 7 3 no 0.219 0 0
1 88 VAL QG 130 no 100.0 100.0 7.073 7.073 0.000 8 0 no 0.000 0 0
1 89 SER QB 76 no 70.0 28.4 0.368 1.297 0.929 12 5 yes 2.047 3 5
1 90 ASP QB 186 no 100.0 99.8 0.215 0.216 0.000 6 0 no 0.050 0 0
1 91 ASP QB 204 no 60.0 41.0 0.008 0.020 0.012 5 0 no 0.287 0 0
1 92 VAL QG 46 no 100.0 94.2 8.076 8.573 0.497 14 7 no 0.625 0 2
1 93 ARG QB 216 yes 100.0 99.3 0.806 0.812 0.006 5 2 no 0.242 0 0
1 93 ARG QD 63 no 70.0 38.7 0.114 0.295 0.181 13 8 no 0.578 0 1
1 93 ARG QG 75 yes 100.0 99.5 4.332 4.353 0.022 12 5 no 0.238 0 0
1 94 SER QB 190 no 30.0 35.2 0.279 0.792 0.514 6 1 yes 1.343 1 5
2 3 ASN QB 49 no 100.0 27.4 0.484 1.769 1.285 14 8 yes 1.729 2 15
2 3 ASN QD 250 no 40.0 100.0 0.015 0.015 0.000 4 4 no 0.000 0 0
2 4 PRO QB 174 no 100.0 58.1 1.303 2.244 0.941 7 3 no 0.161 0 0
2 4 PRO QD 62 no 90.0 30.2 0.822 2.720 1.897 13 8 yes 0.971 0 12
2 4 PRO QG 104 yes 100.0 86.7 6.831 7.880 1.049 10 6 no 0.189 0 0
2 5 LEU QB 173 yes 100.0 97.5 2.179 2.234 0.055 7 3 no 0.371 0 0
2 5 LEU QD 59 no 100.0 99.3 5.384 5.422 0.039 13 6 no 0.042 0 0
2 6 GLU QB 215 no 70.0 43.4 0.484 1.116 0.632 5 2 no 0.902 0 5
2 6 GLU QG 256 no 60.0 48.5 0.845 1.740 0.895 3 0 yes 1.945 7 7
2 8 VAL QG 185 no 100.0 89.6 10.886 12.150 1.264 6 0 yes 3.324 1 4
2 9 VAL QG 255 no 100.0 100.0 3.990 3.990 0.000 3 0 no 0.029 0 0
2 10 PHE QB 145 no 70.0 19.6 0.192 0.979 0.787 8 4 yes 1.012 1 10
2 10 PHE QD 91 yes 80.0 71.7 28.346 39.522 11.176 11 6 yes 4.136 14 16
2 10 PHE QE 246 yes 80.0 74.8 15.330 20.493 5.163 4 3 yes 2.552 6 6
2 11 GLU QB 161 yes 100.0 88.5 3.157 3.567 0.410 7 1 yes 1.088 1 1
2 11 GLU QG 157 yes 80.0 89.7 1.882 2.098 0.217 7 0 no 0.718 0 3
2 12 GLU QB 107 no 80.0 92.8 2.685 2.894 0.209 9 1 no 0.790 0 3
2 12 GLU QG 14 no 80.0 6.3 2.191 34.998 32.806 19 5 yes 3.652 8 14
2 13 ARG QB 33 yes 100.0 92.1 1.021 1.109 0.088 16 8 no 0.284 0 0
2 13 ARG QD 126 yes 100.0 94.5 0.969 1.025 0.057 9 5 no 0.250 0 0
2 13 ARG QG 81 no 100.0 89.6 0.648 0.723 0.075 12 7 no 0.383 0 0
2 14 ASP QB 45 yes 90.0 90.4 1.773 1.962 0.188 14 7 yes 1.094 1 2
2 15 GLY QA 203 no 100.0 98.8 0.080 0.081 0.001 5 0 no 0.323 0 0
2 16 ASN QB 25 no 30.0 2.6 0.050 1.967 1.917 17 5 yes 1.218 10 23
2 16 ASN QD 153 no 100.0 99.8 0.554 0.555 0.001 8 6 no 0.060 0 0
2 18 VAL QG 21 no 100.0 99.9 33.157 33.186 0.029 18 7 no 0.059 0 0
2 19 LEU QB 70 no 60.0 67.2 0.001 0.002 0.001 12 4 no 0.052 0 0
2 19 LEU QD 12 no 100.0 64.3 6.863 10.670 3.807 21 9 yes 2.189 3 4
2 20 ASN QB 53 no 80.0 96.0 0.023 0.024 0.001 13 3 no 0.072 0 0
2 20 ASN QD 115 no 90.0 29.4 0.005 0.018 0.012 9 3 no 0.259 0 0
2 21 LEU QB 114 yes 100.0 98.9 0.513 0.519 0.006 9 3 no 0.130 0 0
2 21 LEU QD 136 no 100.0 100.0 9.539 9.541 0.002 8 2 no 0.109 0 0
2 22 LEU QB 135 no 100.0 98.6 0.010 0.011 0.000 8 2 no 0.151 0 0
2 22 LEU QD 31 no 100.0 96.1 34.409 35.789 1.380 16 7 yes 0.652 0 6
2 23 PHE QB 78 yes 90.0 88.0 0.874 0.993 0.119 12 6 no 0.583 0 2
2 23 PHE QD 103 no 70.0 77.2 4.239 5.494 1.255 10 6 yes 1.036 1 7
2 23 PHE QE 294 no 60.0 99.1 1.026 1.035 0.009 1 1 no 0.287 0 0
2 24 SER QB 87 no 30.0 3.9 0.051 1.284 1.233 11 4 yes 1.925 4 7
2 25 LEU QB 229 no 20.0 90.9 0.053 0.058 0.005 4 0 no 0.231 0 0
2 25 LEU QD 109 no 100.0 96.9 4.327 4.464 0.136 9 2 no 0.408 0 0
2 26 ARG QB 276 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 ARG QD 293 no 50.0 16.6 0.038 0.231 0.193 1 1 no 0.736 0 4
2 26 ARG QG 236 no 60.0 51.8 0.213 0.410 0.198 4 1 no 0.955 0 7
2 27 GLY QA 254 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 31 SER QB 288 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 32 SER QB 214 no 60.0 13.0 0.253 1.947 1.694 5 2 yes 1.246 1 2
2 33 LEU QB 134 no 100.0 100.0 0.717 0.717 0.000 8 2 no 0.000 0 0
2 33 LEU QD 44 no 100.0 83.4 1.895 2.274 0.379 14 7 yes 1.409 2 2
2 34 SER QB 165 no 10.0 66.3 0.076 0.115 0.039 7 2 no 0.354 0 0
2 35 ARG QB 141 no 50.0 39.4 0.772 1.960 1.188 8 3 yes 2.882 6 10
2 35 ARG QD 261 no 70.0 36.9 0.153 0.414 0.261 3 1 yes 1.019 1 1
2 35 ARG QG 228 no 60.0 24.0 0.061 0.253 0.193 4 0 yes 0.732 0 5
2 37 VAL QG 11 no 100.0 95.7 33.754 35.268 1.514 22 4 yes 1.422 1 3
2 38 LYS QB 209 yes 100.0 100.0 0.952 0.952 0.000 5 1 no 0.032 0 0
2 38 LYS QD 266 no 80.0 62.7 0.187 0.299 0.111 3 2 no 0.067 0 0
2 38 LYS QE 150 yes 80.0 76.2 2.728 3.579 0.850 8 5 yes 1.185 2 8
2 38 LYS QG 144 yes 90.0 72.8 1.988 2.730 0.742 8 4 yes 1.332 1 4
2 39 VAL QG 1 yes 80.0 42.9 0.471 1.096 0.625 32 9 no 0.621 0 4
2 40 PHE QB 95 no 100.0 91.3 0.279 0.305 0.026 10 2 no 0.221 0 0
2 40 PHE QD 191 yes 100.0 100.0 2.030 2.030 0.000 6 2 no 0.042 0 0
2 40 PHE QE 241 yes 100.0 100.0 5.271 5.271 0.000 4 2 no 0.000 0 0
2 41 GLU QB 275 no 20.0 77.6 0.074 0.096 0.021 2 0 no 0.345 0 0
2 43 PHE QB 29 yes 100.0 100.0 0.162 0.162 0.000 17 8 no 0.005 0 0
2 43 PHE QD 99 yes 100.0 100.0 17.220 17.225 0.005 10 4 no 0.126 0 0
2 43 PHE QE 213 yes 100.0 100.0 4.816 4.816 0.000 5 2 no 0.000 0 0
2 44 GLU QB 202 no 100.0 97.6 0.087 0.089 0.002 5 0 no 0.354 0 0
2 44 GLU QG 227 no 40.0 69.2 0.556 0.803 0.247 4 0 yes 0.647 0 6
2 46 LYS QB 149 yes 100.0 99.9 4.607 4.609 0.003 8 5 no 0.104 0 0
2 46 LYS QD 235 no 50.0 14.5 0.040 0.278 0.238 4 1 yes 1.442 1 1
2 46 LYS QE 265 no 50.0 2.3 0.009 0.404 0.395 3 2 no 0.649 0 1
2 46 LYS QG 65 yes 90.0 60.4 0.859 1.423 0.564 13 9 yes 1.021 1 5
2 47 ILE QG 201 no 100.0 100.0 0.040 0.040 0.000 5 0 no 0.229 0 0
2 48 HIS QB 131 no 70.0 44.3 0.235 0.530 0.295 8 1 yes 0.887 0 7
2 49 HIS QB 195 no 90.0 80.2 2.728 3.400 0.671 6 3 no 0.038 0 0
2 50 LEU QB 93 no 100.0 87.2 0.046 0.053 0.007 10 1 no 0.313 0 0
2 50 LEU QD 51 no 100.0 81.5 20.825 25.557 4.732 13 1 no 0.000 0 0
2 51 GLU QB 156 yes 100.0 100.0 0.142 0.142 0.000 7 0 no 0.000 0 0
2 51 GLU QG 164 no 50.0 39.8 0.467 1.175 0.708 7 2 yes 1.381 3 5
2 53 ARG QB 226 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 ARG QD 287 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 53 ARG QG 274 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 PRO QB 97 no 100.0 43.4 0.509 1.172 0.664 10 3 no 0.289 0 0
2 54 PRO QD 181 yes 100.0 99.7 0.868 0.870 0.003 7 5 no 0.114 0 0
2 54 PRO QG 245 no 100.0 94.8 0.449 0.474 0.025 4 3 no 0.163 0 0
2 56 GLN QB 113 no 70.0 7.8 0.012 0.148 0.137 9 3 no 0.853 0 1
2 56 GLN QE 249 no 100.0 74.1 0.152 0.205 0.053 4 4 no 0.578 0 1
2 56 GLN QG 23 yes 100.0 33.6 1.408 4.186 2.778 18 9 no 0.578 0 1
2 57 ARG QB 172 yes 100.0 99.9 1.210 1.211 0.002 7 3 no 0.079 0 0
2 57 ARG QD 264 no 30.0 46.3 0.070 0.152 0.082 3 2 no 0.652 0 1
2 57 ARG QG 122 yes 100.0 92.3 6.750 7.313 0.563 9 4 no 0.887 0 2
2 58 PRO QB 225 no 80.0 76.1 0.019 0.025 0.006 4 0 no 0.191 0 0
2 58 PRO QD 171 yes 80.0 40.3 0.740 1.834 1.094 7 3 no 0.386 0 0
2 58 PRO QG 273 no 80.0 64.9 0.082 0.126 0.044 2 0 no 0.466 0 0
2 59 LEU QB 101 no 90.0 64.8 0.605 0.935 0.329 10 5 no 0.441 0 0
2 59 LEU QD 143 no 100.0 99.2 6.603 6.654 0.051 8 4 no 0.687 0 1
2 61 GLY QA 253 no 60.0 0.6 0.000 0.052 0.051 3 0 no 0.437 0 0
2 62 SER QB 77 yes 80.0 51.8 0.580 1.118 0.539 12 6 yes 1.519 3 4
2 63 PRO QB 240 no 100.0 100.0 0.229 0.229 0.000 4 2 no 0.000 0 0
2 63 PRO QD 194 yes 100.0 95.4 0.299 0.313 0.014 6 3 no 0.280 0 0
2 63 PRO QG 285 no 40.0 22.0 0.066 0.302 0.236 2 2 no 0.118 0 0
2 64 HIS QB 112 no 50.0 13.1 0.129 0.980 0.851 9 3 yes 1.116 1 2
2 65 LEU QB 89 no 50.0 7.0 0.071 1.015 0.944 11 5 yes 1.173 3 14
2 65 LEU QD 125 no 100.0 99.7 1.749 1.754 0.005 9 5 no 0.141 0 0
2 66 GLU QB 193 no 50.0 57.4 0.587 1.023 0.436 6 3 no 0.840 0 3
2 66 GLU QG 163 no 60.0 63.7 1.054 1.655 0.601 7 2 yes 1.507 3 5
2 67 TYR QB 56 no 40.0 24.6 0.262 1.065 0.803 13 5 yes 1.431 4 5
2 67 TYR QD 121 no 100.0 97.8 12.071 12.337 0.266 9 4 yes 1.005 1 3
2 67 TYR QE 292 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 68 PHE QB 212 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 68 PHE QD 67 no 100.0 98.9 49.320 49.877 0.557 12 3 yes 1.109 3 5
2 68 PHE QE 272 no 100.0 100.0 20.519 20.519 0.000 2 0 no 0.028 0 0
2 69 VAL QG 18 no 100.0 99.8 23.540 23.592 0.053 18 3 no 0.313 0 0
2 70 ARG QB 111 no 60.0 23.3 0.144 0.618 0.474 9 3 yes 1.062 2 5
2 71 PHE QB 133 no 100.0 100.0 1.848 1.848 0.000 8 2 no 0.000 0 0
2 71 PHE QD 69 no 100.0 100.0 32.225 32.227 0.002 12 4 no 0.109 0 0
2 71 PHE QE 222 no 100.0 100.0 13.909 13.909 0.000 5 4 no 0.000 0 0
2 72 GLU QB 27 yes 100.0 59.4 4.418 7.441 3.023 17 6 no 0.114 0 0
2 72 GLU QG 37 yes 100.0 68.3 1.925 2.816 0.891 15 8 yes 1.199 1 2
2 73 VAL QG 5 no 100.0 96.1 21.206 22.077 0.871 28 11 no 0.430 0 0
2 74 PRO QB 84 yes 100.0 100.0 0.697 0.697 0.000 11 2 no 0.000 0 0
2 74 PRO QD 221 no 100.0 6.6 0.011 0.173 0.161 5 4 no 0.430 0 0
2 74 PRO QG 263 no 100.0 92.8 0.010 0.011 0.001 3 2 no 0.045 0 0
2 75 SER QB 200 no 30.0 45.8 0.051 0.112 0.060 5 0 no 0.778 0 1
2 76 GLY QA 155 yes 100.0 100.0 1.983 1.984 0.000 7 0 no 0.021 0 0
2 77 ASP QB 83 no 100.0 100.0 1.518 1.518 0.000 11 2 no 0.034 0 0
2 78 LEU QB 40 yes 100.0 95.0 0.629 0.662 0.033 14 4 no 0.221 0 0
2 78 LEU QD 9 no 100.0 95.7 14.579 15.232 0.653 23 9 no 0.172 0 0
2 81 LEU QB 55 yes 100.0 95.9 1.317 1.373 0.057 13 5 no 0.270 0 0
2 81 LEU QD 3 no 100.0 88.3 36.793 41.662 4.869 31 13 no 0.057 0 0
2 82 LEU QB 39 yes 100.0 100.0 2.776 2.776 0.000 14 4 no 0.000 0 0
2 82 LEU QD 35 no 100.0 100.0 5.897 5.897 0.000 15 4 no 0.021 0 0
2 83 SER QB 184 yes 100.0 99.4 1.130 1.137 0.007 6 0 no 0.098 0 0
2 84 SER QB 16 yes 80.0 76.0 1.656 2.178 0.522 19 7 yes 1.391 2 4
2 85 VAL QG 7 no 100.0 98.0 24.385 24.891 0.507 23 5 no 0.000 0 0
2 86 ARG QB 271 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 86 ARG QD 291 no 90.0 79.9 0.073 0.092 0.018 1 1 no 0.000 0 0
2 86 ARG QG 283 no 60.0 69.6 1.254 1.801 0.547 2 1 yes 1.429 3 3
2 87 ARG QB 239 yes 100.0 94.7 4.428 4.674 0.246 4 2 no 0.130 0 0
2 87 ARG QD 170 yes 80.0 67.9 4.303 6.336 2.033 7 3 yes 1.325 4 4
2 87 ARG QG 169 yes 100.0 93.9 0.425 0.453 0.028 7 3 no 0.219 0 0
2 88 VAL QG 129 no 100.0 100.0 7.076 7.076 0.000 8 0 no 0.000 0 0
2 89 SER QB 74 no 70.0 28.4 0.368 1.297 0.929 12 5 yes 2.047 3 5
2 90 ASP QB 183 no 100.0 99.9 0.215 0.215 0.000 6 0 no 0.048 0 0
2 91 ASP QB 199 no 60.0 41.2 0.008 0.020 0.012 5 0 no 0.286 0 0
2 92 VAL QG 43 no 100.0 94.2 8.077 8.574 0.497 14 7 no 0.625 0 2
2 93 ARG QB 211 yes 100.0 99.3 0.805 0.811 0.006 5 2 no 0.242 0 0
2 93 ARG QD 61 no 70.0 38.9 0.115 0.295 0.180 13 8 no 0.578 0 1
2 93 ARG QG 73 yes 100.0 99.5 4.331 4.353 0.022 12 5 no 0.239 0 0
2 94 SER QB 189 no 30.0 35.0 0.277 0.792 0.515 6 1 yes 1.343 1 5
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