NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
538056 |
2lp8   |
18238 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lp8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 225
_Stereo_assign_list.Swap_count 73
_Stereo_assign_list.Swap_percentage 32.4
_Stereo_assign_list.Deassign_count 66
_Stereo_assign_list.Deassign_percentage 29.3
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 290.803
_Stereo_assign_list.Total_e_high_states 1016.754
_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 GLN QE 187 no 100.0 97.5 1.140 1.169 0.029 6 3 no 0.040 0 0
1 3 GLN QG 186 no 71.4 59.6 0.451 0.755 0.305 6 3 yes 1.006 1 6
1 4 SER QB 165 yes 81.0 64.0 0.236 0.369 0.133 8 2 no 0.776 0 4
1 5 ASN QB 21 yes 90.5 34.4 0.699 2.035 1.336 28 18 yes 1.108 1 8
1 5 ASN QD 100 no 66.7 78.4 1.563 1.993 0.430 13 11 yes 1.566 13 16
1 6 ARG QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 ARG QD 206 no 100.0 100.0 1.511 1.511 0.000 3 1 no 0.000 0 0
1 7 GLU QB 197 no 100.0 44.5 0.533 1.197 0.664 5 2 no 0.237 0 0
1 7 GLU QG 164 yes 81.0 65.0 2.012 3.098 1.086 8 2 no 0.347 0 0
1 8 LEU QB 88 yes 100.0 36.1 1.661 4.599 2.938 14 7 no 0.000 0 0
1 8 LEU QD 12 no 81.0 73.1 32.108 43.902 11.793 37 24 yes 2.544 62 93
1 9 VAL QG 4 no 100.0 93.1 49.664 53.336 3.671 44 15 no 0.696 0 4
1 10 VAL QG 15 yes 100.0 99.3 19.007 19.149 0.141 33 4 no 0.583 0 1
1 11 ASP QB 176 yes 100.0 99.9 0.576 0.576 0.000 7 0 no 0.072 0 0
1 12 PHE QB 119 no 95.2 98.1 2.662 2.712 0.050 11 2 no 0.621 0 2
1 13 LEU QB 73 yes 100.0 98.2 0.890 0.906 0.016 15 5 no 0.488 0 0
1 13 LEU QD 22 no 100.0 99.8 22.959 23.003 0.044 27 11 no 0.488 0 0
1 14 SER QB 161 no 47.6 75.1 0.125 0.167 0.041 8 0 no 0.593 0 1
1 16 LYS QB 64 no 85.7 8.3 0.043 0.523 0.480 16 8 no 0.424 0 0
1 16 LYS QD 68 no 76.2 37.7 0.103 0.273 0.170 16 10 yes 1.204 2 3
1 16 LYS QE 60 no 85.7 15.9 0.034 0.214 0.180 17 9 yes 1.556 1 3
1 16 LYS QG 225 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 17 LEU QB 39 no 100.0 96.7 1.854 1.918 0.064 20 9 no 0.601 0 1
1 17 LEU QD 7 no 61.9 31.3 8.286 26.510 18.224 38 20 yes 2.494 98 151
1 18 SER QB 201 no 42.9 3.4 0.001 0.021 0.021 4 0 no 0.441 0 0
1 19 GLN QB 110 yes 90.5 73.2 0.316 0.431 0.115 12 7 no 0.624 0 2
1 19 GLN QE 130 no 100.0 99.1 1.132 1.142 0.011 11 9 no 0.342 0 0
1 19 GLN QG 98 no 95.2 76.4 0.164 0.214 0.051 13 8 no 0.352 0 0
1 20 LYS QB 43 no 100.0 95.7 2.198 2.297 0.099 20 12 no 0.352 0 0
1 20 LYS QD 188 no 71.4 88.9 2.669 3.002 0.332 6 4 yes 1.298 9 50
1 20 LYS QG 67 no 71.4 54.6 0.385 0.705 0.320 16 10 no 0.695 0 3
1 21 GLY QA 179 yes 100.0 95.0 0.334 0.351 0.017 7 2 no 0.279 0 0
1 22 TYR QB 49 yes 100.0 97.4 5.160 5.299 0.139 19 12 no 0.601 0 2
1 23 SER QB 48 no 100.0 12.8 0.674 5.260 4.586 19 10 no 0.528 0 2
1 24 TRP QB 107 no 90.5 3.3 0.090 2.706 2.617 12 3 no 0.279 0 0
1 26 GLN QB 61 yes 100.0 99.0 1.933 1.953 0.020 17 11 no 0.528 0 1
1 26 GLN QE 169 no 100.0 98.4 0.587 0.596 0.010 8 8 no 0.232 0 0
1 26 GLN QG 79 no 100.0 99.3 2.798 2.817 0.019 15 9 no 0.232 0 0
1 27 PHE QB 118 no 100.0 74.7 0.067 0.090 0.023 11 2 no 0.359 0 0
1 28 SER QB 26 no 57.1 5.5 0.134 2.426 2.292 23 9 yes 1.594 12 53
1 30 VAL QG 33 no 100.0 98.1 16.537 16.865 0.327 22 8 no 0.521 0 1
1 31 GLU QB 217 no 52.4 9.2 0.021 0.224 0.204 2 1 no 0.714 0 10
1 32 GLU QB 90 no 100.0 80.2 8.315 10.373 2.058 14 9 yes 1.247 1 3
1 32 GLU QG 224 yes 100.0 99.5 1.656 1.664 0.008 1 1 no 0.000 0 0
1 33 ASN QB 137 yes 95.2 65.8 4.168 6.331 2.163 10 3 yes 1.071 1 2
1 33 ASN QD 182 yes 100.0 99.0 2.119 2.141 0.022 7 5 no 0.278 0 0
1 34 ARG QB 205 yes 95.2 96.3 0.496 0.515 0.019 3 0 no 0.348 0 0
1 34 ARG QG 221 no 71.4 72.7 0.038 0.052 0.014 1 0 yes 1.041 1 1
1 36 GLU QB 204 no 76.2 68.8 0.535 0.777 0.242 3 0 no 0.913 0 7
1 36 GLU QG 214 no 61.9 41.6 0.587 1.411 0.824 2 0 yes 1.843 12 16
1 38 PRO QB 106 yes 90.5 69.6 1.424 2.045 0.622 12 3 no 0.832 0 3
1 38 PRO QD 93 no 76.2 5.5 0.054 0.977 0.924 13 3 no 0.832 0 2
1 38 PRO QG 120 yes 100.0 98.4 1.954 1.985 0.032 11 3 no 0.520 0 1
1 39 GLU QB 220 yes 100.0 100.0 0.494 0.494 0.000 1 0 no 0.000 0 0
1 42 GLU QB 192 yes 100.0 96.1 0.482 0.502 0.020 5 0 no 0.265 0 0
1 42 GLU QG 166 no 81.0 73.7 1.342 1.820 0.478 8 4 yes 1.490 2 6
1 43 SER QB 87 no 61.9 56.7 2.258 3.983 1.725 14 7 no 0.817 0 5
1 46 VAL QG 9 no 57.1 34.8 3.716 10.688 6.972 37 14 yes 2.411 50 108
1 47 LYS QB 66 no 100.0 80.3 0.695 0.865 0.171 16 9 no 0.070 0 0
1 47 LYS QD 36 yes 81.0 59.2 3.497 5.911 2.414 21 12 no 0.698 0 1
1 47 LYS QE 29 no 61.9 16.2 0.589 3.645 3.056 23 17 yes 1.636 3 19
1 47 LYS QG 54 no 52.4 8.1 0.171 2.106 1.935 18 14 yes 2.454 10 16
1 48 GLN QB 105 yes 100.0 95.2 0.774 0.812 0.039 12 3 no 0.795 0 1
1 48 GLN QE 146 no 95.2 46.4 1.003 2.161 1.159 10 8 yes 2.344 3 3
1 50 LEU QB 196 no 81.0 48.5 0.208 0.429 0.221 5 2 no 0.703 0 1
1 50 LEU QD 18 no 66.7 39.3 6.879 17.491 10.612 29 12 yes 2.115 84 159
1 51 ARG QB 89 no 4.8 34.5 0.179 0.519 0.340 14 8 no 0.856 0 2
1 51 ARG QD 52 yes 90.5 44.7 0.494 1.105 0.611 18 11 yes 1.432 4 4
1 51 ARG QG 77 no 33.3 20.4 0.291 1.429 1.138 15 8 yes 2.030 2 5
1 52 GLU QB 142 no 95.2 96.8 0.836 0.863 0.027 10 4 no 0.415 0 0
1 52 GLU QG 51 no 95.2 65.2 4.748 7.286 2.538 18 10 yes 2.842 12 19
1 54 GLY QA 185 no 57.1 3.7 0.025 0.660 0.635 6 2 no 0.000 0 0
1 55 ASP QB 149 no 100.0 98.5 0.433 0.440 0.007 9 0 no 0.166 0 0
1 56 GLU QG 191 yes 95.2 79.7 0.232 0.291 0.059 5 0 no 0.889 0 1
1 57 PHE QB 141 no 71.4 1.3 0.078 6.177 6.098 10 4 no 0.241 0 0
1 58 GLU QB 163 no 100.0 100.0 0.038 0.038 0.000 8 2 no 0.005 0 0
1 58 GLU QG 140 yes 95.2 91.1 2.428 2.665 0.237 10 4 yes 1.828 1 2
1 59 LEU QD 114 no 61.9 8.3 0.045 0.545 0.499 11 0 no 0.991 0 13
1 60 ARG QD 200 no 52.4 14.4 0.100 0.693 0.593 4 0 yes 1.720 5 8
1 65 PHE QB 194 no 66.7 31.4 0.508 1.618 1.110 5 1 no 0.714 0 1
1 66 SER QB 213 no 76.2 36.1 0.091 0.254 0.162 2 0 no 0.744 0 5
1 67 ASP QB 117 no 57.1 20.1 0.299 1.486 1.187 11 2 yes 1.402 9 12
1 68 LEU QB 86 yes 76.2 5.3 0.642 12.225 11.583 14 7 yes 1.603 9 17
1 68 LEU QD 14 no 61.9 22.2 3.315 14.921 11.606 34 15 yes 2.295 86 144
1 71 GLN QE 167 yes 100.0 82.2 1.162 1.414 0.252 8 5 no 0.847 0 1
1 71 GLN QG 154 yes 85.7 48.0 3.001 6.252 3.251 9 4 yes 1.174 1 8
1 72 LEU QB 85 no 57.1 49.8 0.165 0.332 0.167 14 7 no 0.914 0 7
1 72 LEU QD 20 no 57.1 19.5 4.195 21.485 17.290 28 18 yes 2.757 92 148
1 73 HIS QB 223 yes 76.2 34.8 0.192 0.552 0.360 1 1 no 0.452 0 0
1 74 ILE QG 24 no 100.0 96.9 1.737 1.793 0.056 24 5 no 0.442 0 0
1 76 PRO QB 143 no 100.0 92.6 2.566 2.772 0.205 10 5 yes 1.781 1 2
1 76 PRO QD 97 yes 100.0 99.7 2.055 2.061 0.006 13 8 no 0.076 0 0
1 76 PRO QG 157 no 100.0 45.9 0.002 0.003 0.002 9 6 no 0.201 0 0
1 77 GLY QA 203 no 100.0 99.0 1.045 1.055 0.010 3 0 no 0.146 0 0
1 80 TYR QB 162 no 95.2 86.0 0.047 0.054 0.008 8 2 no 0.200 0 0
1 81 GLN QB 152 yes 100.0 99.7 4.325 4.338 0.013 9 3 no 0.218 0 0
1 81 GLN QE 181 yes 100.0 99.3 0.191 0.192 0.001 7 4 no 0.150 0 0
1 81 GLN QG 99 no 100.0 62.9 0.845 1.344 0.499 13 9 no 0.150 0 0
1 82 SER QB 103 no 71.4 25.4 0.335 1.318 0.984 12 2 no 0.365 0 0
1 83 PHE QB 123 no 76.2 19.5 0.015 0.075 0.060 11 4 no 0.410 0 0
1 84 GLU QB 42 no 76.2 44.6 1.765 3.958 2.193 20 12 no 0.285 0 0
1 84 GLU QG 28 yes 100.0 23.5 0.653 2.775 2.122 23 13 no 0.469 0 0
1 85 GLN QB 75 yes 95.2 91.1 4.907 5.388 0.482 15 7 yes 1.164 2 3
1 85 GLN QE 168 no 100.0 98.8 0.979 0.990 0.011 8 7 no 0.073 0 0
1 85 GLN QG 40 no 66.7 17.3 0.374 2.155 1.781 20 10 yes 1.374 3 7
1 86 VAL QG 2 no 76.2 63.0 17.821 28.304 10.484 48 23 yes 2.471 55 77
1 87 VAL QG 27 yes 95.2 89.9 31.567 35.124 3.557 23 10 yes 2.571 11 15
1 88 ASN QB 35 yes 100.0 93.1 5.041 5.412 0.371 21 8 no 0.474 0 0
1 88 ASN QD 80 yes 100.0 95.6 1.708 1.787 0.079 15 10 no 0.113 0 0
1 89 GLU QB 108 no 85.7 24.3 0.588 2.416 1.828 12 4 yes 1.143 3 8
1 89 GLU QG 30 no 52.4 18.4 0.418 2.268 1.851 22 6 yes 1.577 20 37
1 90 LEU QB 71 no 100.0 93.9 0.385 0.410 0.025 15 4 no 0.164 0 0
1 90 LEU QD 1 no 66.7 37.1 6.574 17.697 11.124 54 15 yes 2.485 128 239
1 91 PHE QB 139 no 71.4 27.6 0.085 0.306 0.221 10 4 no 0.418 0 0
1 92 ARG QB 148 no 95.2 89.5 0.434 0.484 0.051 9 0 no 0.507 0 1
1 92 ARG QD 183 no 71.4 62.0 0.223 0.361 0.137 6 0 yes 0.748 0 13
1 92 ARG QG 216 yes 90.5 99.4 0.217 0.218 0.001 2 1 no 0.101 0 0
1 93 ASP QB 175 no 57.1 5.8 0.004 0.071 0.067 7 0 no 0.514 0 1
1 94 GLY QA 193 yes 85.7 80.7 0.990 1.227 0.237 5 1 no 0.826 0 3
1 95 VAL QG 16 yes 90.5 85.4 18.445 21.606 3.161 31 10 yes 1.647 12 24
1 96 ASN QB 126 yes 100.0 99.8 0.876 0.878 0.002 11 5 no 0.132 0 0
1 96 ASN QD 122 yes 100.0 75.5 0.633 0.838 0.206 11 4 no 0.932 0 4
1 98 GLY QA 125 no 100.0 80.8 3.697 4.577 0.880 11 5 no 0.132 0 0
1 99 ARG QB 212 no 90.5 33.9 0.002 0.006 0.004 2 0 no 0.193 0 0
1 99 ARG QD 136 no 57.1 9.2 0.153 1.666 1.514 10 3 yes 1.209 6 7
1 100 ILE QG 72 yes 100.0 51.1 0.344 0.673 0.329 15 5 no 0.048 0 0
1 101 VAL QG 13 no 57.1 25.6 3.492 13.624 10.132 36 11 yes 2.793 96 144
1 103 PHE QB 82 no 95.2 60.5 1.515 2.506 0.991 14 5 no 0.797 0 2
1 104 PHE QB 133 no 52.4 11.1 0.239 2.148 1.909 10 2 yes 1.464 9 10
1 105 SER QB 177 no 57.1 2.7 0.006 0.205 0.200 7 1 no 0.798 0 7
1 106 PHE QB 128 no 61.9 16.8 0.157 0.935 0.777 11 6 no 0.698 0 4
1 107 GLY QA 69 no 61.9 3.0 0.003 0.097 0.094 15 1 no 0.384 0 0
1 108 GLY QA 104 yes 100.0 93.9 0.131 0.139 0.009 12 3 no 0.213 0 0
1 110 LEU QB 102 no 100.0 99.4 2.038 2.051 0.013 12 2 no 0.176 0 0
1 110 LEU QD 59 no 76.2 59.1 4.439 7.514 3.075 17 8 yes 1.665 15 47
1 111 CYS QB 32 no 100.0 94.5 2.723 2.880 0.157 22 8 no 0.241 0 0
1 112 VAL QG 17 yes 100.0 85.9 29.592 34.457 4.865 30 14 yes 2.001 16 42
1 113 GLU QB 46 no 100.0 93.5 2.549 2.725 0.176 19 7 no 0.654 0 5
1 113 GLU QG 153 no 57.1 1.7 0.043 2.477 2.434 9 4 no 0.906 0 13
1 114 SER QB 45 no 100.0 50.8 0.736 1.448 0.712 19 7 no 0.464 0 0
1 115 VAL QG 5 no 71.4 61.1 16.795 27.508 10.713 44 17 yes 2.648 67 104
1 116 ASP QB 57 yes 100.0 94.0 11.553 12.296 0.743 17 6 no 0.624 0 2
1 117 LYS QB 76 no 100.0 99.8 3.447 3.452 0.005 15 8 no 0.047 0 0
1 117 LYS QD 84 yes 100.0 91.1 2.961 3.249 0.288 14 7 no 0.914 0 8
1 117 LYS QG 56 yes 100.0 26.5 1.267 4.790 3.523 17 6 no 0.272 0 0
1 118 GLU QB 178 no 95.2 90.6 0.424 0.469 0.044 7 2 no 0.447 0 0
1 118 GLU QG 198 no 81.0 73.0 2.041 2.795 0.754 5 4 yes 2.632 4 4
1 119 MET QB 91 no 100.0 96.9 0.183 0.188 0.006 14 10 no 0.258 0 0
1 119 MET QG 111 yes 100.0 96.8 0.123 0.127 0.004 12 8 no 0.269 0 0
1 120 GLN QB 207 yes 100.0 94.7 1.469 1.551 0.082 3 3 no 0.000 0 0
1 120 GLN QE 65 no 100.0 88.5 3.559 4.022 0.463 16 9 yes 1.379 1 3
1 120 GLN QG 34 no 61.9 29.1 0.211 0.725 0.515 22 10 yes 1.158 2 3
1 121 VAL QG 115 no 100.0 99.7 6.980 6.999 0.019 11 1 no 0.373 0 0
1 122 LEU QB 44 no 100.0 99.9 0.979 0.979 0.001 19 7 no 0.058 0 0
1 122 LEU QD 19 no 100.0 98.6 48.324 49.019 0.696 29 16 no 0.737 0 4
1 123 VAL QG 6 no 100.0 96.9 83.362 85.994 2.633 40 19 yes 1.047 3 16
1 124 SER QB 92 no 76.2 68.2 1.641 2.405 0.764 13 3 no 0.987 0 10
1 125 ARG QB 38 yes 95.2 77.4 0.330 0.426 0.096 20 9 yes 1.047 1 3
1 125 ARG QD 53 yes 76.2 87.2 2.261 2.592 0.331 18 12 yes 1.015 1 8
1 125 ARG QG 50 no 95.2 94.8 3.109 3.281 0.172 18 9 yes 1.607 1 1
1 126 ILE QG 113 no 100.0 99.7 0.943 0.946 0.003 11 0 no 0.099 0 0
1 129 TRP QB 174 yes 81.0 71.5 0.877 1.228 0.350 7 0 no 0.873 0 10
1 130 MET QB 55 yes 95.2 91.6 0.338 0.369 0.031 17 6 no 0.586 0 2
1 130 MET QG 74 no 61.9 37.8 0.122 0.322 0.200 15 6 no 0.646 0 8
1 133 TYR QB 135 no 100.0 73.7 1.086 1.474 0.388 10 3 no 0.159 0 0
1 134 LEU QB 37 yes 95.2 32.8 0.787 2.402 1.614 20 9 no 0.355 0 0
1 134 LEU QD 23 yes 85.7 71.4 15.711 21.994 6.283 26 13 yes 2.067 11 45
1 135 ASN QB 58 no 100.0 72.2 0.576 0.797 0.221 17 7 no 0.733 0 4
1 135 ASN QD 124 no 100.0 97.7 2.300 2.353 0.054 11 5 no 0.403 0 0
1 136 ASP QB 147 yes 100.0 98.4 0.793 0.805 0.013 9 0 no 0.359 0 0
1 137 HIS QB 95 yes 100.0 89.8 2.360 2.628 0.268 13 6 no 0.213 0 0
1 138 LEU QB 25 no 66.7 45.5 0.283 0.623 0.340 23 9 no 0.996 0 8
1 138 LEU QD 3 no 71.4 53.9 10.362 19.219 8.857 47 22 yes 2.293 56 120
1 139 GLU QB 63 no 95.2 76.0 0.036 0.048 0.011 16 8 no 0.344 0 0
1 139 GLU QG 109 yes 100.0 74.4 2.421 3.254 0.832 12 6 no 0.869 0 2
1 140 PRO QB 156 yes 76.2 69.1 0.662 0.958 0.296 9 6 no 0.584 0 5
1 140 PRO QD 41 no 23.8 2.2 0.021 0.947 0.926 20 12 yes 1.093 5 5
1 140 PRO QG 129 no 85.7 99.3 0.395 0.398 0.003 11 7 no 0.177 0 0
1 141 TRP QB 215 no 100.0 92.3 0.043 0.047 0.004 2 1 no 0.537 0 1
1 142 ILE QG 62 yes 100.0 99.9 1.272 1.273 0.001 16 2 no 0.076 0 0
1 143 GLN QB 131 no 100.0 99.0 2.283 2.305 0.022 10 1 no 0.516 0 1
1 143 GLN QE 138 yes 100.0 94.6 0.369 0.389 0.021 10 4 no 0.640 0 1
1 143 GLN QG 219 no 100.0 100.0 0.800 0.800 0.000 1 0 no 0.000 0 0
1 144 GLU QB 195 no 100.0 99.7 3.782 3.792 0.010 5 2 no 0.169 0 0
1 144 GLU QG 134 no 100.0 96.4 2.345 2.434 0.089 10 3 no 0.812 0 1
1 145 ASN QB 70 yes 100.0 90.0 1.088 1.209 0.121 15 4 no 0.081 0 0
1 145 ASN QD 78 yes 100.0 92.4 1.061 1.148 0.087 15 9 no 0.812 0 1
1 146 GLY QA 173 yes 100.0 87.1 0.177 0.204 0.026 7 0 no 0.339 0 0
1 147 GLY QA 112 no 95.2 64.0 0.004 0.007 0.003 11 0 no 0.162 0 0
1 148 TRP QB 83 no 71.4 20.7 0.127 0.613 0.486 14 7 no 0.517 0 1
1 151 PHE QB 132 no 19.0 6.7 0.064 0.953 0.889 10 2 yes 1.327 3 4
1 152 VAL QG 8 no 85.7 67.6 16.910 25.023 8.112 37 10 yes 2.161 33 63
1 153 GLU QB 180 no 100.0 73.9 2.959 4.005 1.046 7 3 no 0.165 0 0
1 153 GLU QG 151 yes 90.5 92.9 4.299 4.629 0.330 9 3 no 0.684 0 3
1 154 LEU QB 94 no 81.0 63.5 0.151 0.239 0.087 13 5 no 0.091 0 0
1 154 LEU QD 31 yes 81.0 76.5 10.501 13.733 3.231 22 7 yes 2.088 29 42
1 155 TYR QB 101 yes 90.5 81.5 1.146 1.405 0.260 12 1 no 0.919 0 8
1 156 GLY QA 47 yes 100.0 81.9 0.779 0.951 0.172 19 8 no 0.548 0 1
1 157 ASN QB 127 no 95.2 88.6 0.548 0.619 0.070 11 6 no 0.548 0 1
1 157 ASN QD 155 yes 95.2 88.3 0.990 1.122 0.132 9 5 no 0.178 0 0
1 158 ASN QB 116 no 71.4 57.4 0.986 1.719 0.732 11 2 yes 1.047 2 9
1 158 ASN QD 150 yes 100.0 78.5 0.517 0.658 0.142 9 2 no 0.276 0 0
1 162 GLU QB 211 no 57.1 28.0 0.133 0.473 0.341 2 0 yes 0.919 0 12
1 163 SER QB 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 164 ARG QB 190 no 95.2 99.9 1.125 1.126 0.001 5 0 no 0.129 0 0
1 164 ARG QG 202 no 57.1 10.7 0.054 0.503 0.449 3 0 yes 1.062 7 9
1 165 LYS QB 81 no 100.0 99.5 1.191 1.197 0.006 14 4 no 0.230 0 0
1 165 LYS QG 121 no 76.2 82.0 0.605 0.738 0.132 11 4 no 0.806 0 5
1 167 GLN QB 172 yes 100.0 96.0 0.102 0.106 0.004 7 0 no 0.087 0 0
1 167 GLN QE 210 no 66.7 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 169 ARG QB 160 no 90.5 83.5 0.308 0.369 0.061 8 0 no 0.752 0 2
1 169 ARG QG 209 yes 90.5 87.1 0.545 0.626 0.081 2 0 no 0.929 0 2
1 170 LEU QB 189 no 85.7 38.1 0.034 0.088 0.054 5 0 no 0.296 0 0
1 170 LEU QD 171 no 100.0 98.2 0.916 0.933 0.017 7 0 no 0.549 0 1
2 3 CYS QB 184 no 95.2 58.8 0.549 0.933 0.384 6 1 yes 2.287 1 2
2 4 VAL QG 11 no 66.7 71.3 12.145 17.031 4.886 37 23 yes 2.706 89 145
2 5 GLY QA 96 no 90.5 55.8 1.879 3.369 1.490 13 8 yes 1.578 18 28
2 6 ARG QB 145 no 38.1 95.3 0.125 0.131 0.006 10 6 no 0.304 0 0
2 6 ARG QD 144 no 47.6 58.1 0.179 0.308 0.129 10 6 yes 1.227 4 6
2 6 ARG QG 158 no 38.1 37.2 0.015 0.041 0.026 9 7 no 0.411 0 0
2 8 LEU QD 10 yes 81.0 68.0 11.629 17.105 5.475 37 18 yes 2.621 49 104
2 12 GLY QA 159 no 57.1 6.2 0.004 0.057 0.053 8 0 no 0.255 0 0
2 13 ASP QB 170 no 42.9 95.5 0.137 0.143 0.006 7 0 no 0.366 0 0
2 14 CYS QB 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 15 ILE QG 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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