NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
550760 |
2llt   |
18088 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 218
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 51
_Stereo_assign_list.Deassign_percentage 23.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 251.568
_Stereo_assign_list.Total_e_high_states 1197.096
_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 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 LEU QB 74 no 100.0 100.0 2.238 2.238 0.000 10 5 no 0.008 0 0
1 4 LEU QD 58 no 95.0 96.1 6.068 6.312 0.244 11 4 yes 1.470 2 3
1 5 GLU QB 42 yes 100.0 59.5 1.260 2.118 0.858 12 1 yes 1.095 4 20
1 5 GLU QG 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QB 122 no 100.0 58.8 1.285 2.183 0.899 7 3 no 0.010 0 0
1 8 MET QG 134 no 100.0 96.8 1.030 1.064 0.034 6 3 no 0.481 0 0
1 9 GLU QB 44 no 100.0 35.2 6.035 17.166 11.131 12 2 yes 2.560 43 77
1 9 GLU QG 102 no 95.0 4.3 0.069 1.600 1.531 8 2 yes 1.124 9 40
1 11 LEU QB 112 no 100.0 81.8 1.288 1.575 0.287 8 4 no 0.000 0 0
1 11 LEU QD 4 no 100.0 99.9 10.676 10.686 0.009 33 11 no 0.169 0 0
1 12 ILE QG 120 no 100.0 100.0 0.641 0.641 0.000 7 1 no 0.000 0 0
1 13 ASN QB 64 no 100.0 100.0 0.989 0.989 0.000 10 0 no 0.000 0 0
1 13 ASN QD 46 no 100.0 57.4 2.454 4.275 1.820 12 3 yes 1.555 20 20
1 14 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.041 0 0
1 15 PHE QB 132 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 15 PHE QD 214 no 100.0 100.0 1.998 1.998 0.000 2 0 no 0.008 0 0
1 15 PHE QE 188 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.087 0 0
1 21 LYS QG 180 no 100.0 0.0 0.000 0.119 0.119 4 2 no 0.673 0 1
1 22 GLU QB 168 no 75.0 40.1 5.229 13.040 7.810 4 0 yes 5.144 18 20
1 23 GLY QA 213 no 100.0 100.0 0.590 0.590 0.000 2 0 no 0.023 0 0
1 24 ASP QB 218 no 100.0 0.0 0.000 0.994 0.994 2 2 no 0.000 0 0
1 26 TYR QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QD 167 no 100.0 100.0 10.159 10.159 0.000 4 0 no 0.032 0 0
1 26 TYR QE 131 no 100.0 100.0 12.549 12.549 0.001 6 2 no 0.083 0 0
1 27 LYS QB 179 no 100.0 71.5 2.672 3.739 1.066 4 2 yes 1.297 8 19
1 27 LYS QD 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QE 178 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 27 LYS QG 86 no 100.0 100.0 1.596 1.596 0.000 9 2 no 0.002 0 0
1 28 LEU QB 85 no 90.0 88.0 0.112 0.127 0.015 9 2 no 0.388 0 0
1 28 LEU QD 72 no 0.0 0.0 0.000 0.117 0.117 10 4 no 0.420 0 0
1 29 SER QB 18 yes 95.0 33.4 3.413 10.225 6.812 18 5 yes 1.620 56 107
1 30 LYS QB 92 no 100.0 81.2 3.010 3.708 0.698 9 3 yes 0.799 0 19
1 30 LYS QD 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 70 no 100.0 71.6 4.930 6.888 1.958 10 3 no 0.426 0 0
1 32 GLU QB 40 no 100.0 56.5 2.045 3.619 1.574 13 6 yes 1.435 2 32
1 32 GLU QG 63 no 95.0 80.5 1.182 1.468 0.287 10 0 no 0.938 0 7
1 33 LEU QB 142 no 100.0 100.0 3.443 3.443 0.000 5 1 no 0.005 0 0
1 33 LEU QD 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 91 no 100.0 100.0 0.463 0.463 0.000 9 3 no 0.000 0 0
1 34 LYS QD 186 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LYS QG 136 no 100.0 92.1 4.758 5.169 0.410 6 4 yes 1.077 1 11
1 35 GLU QG 166 no 100.0 100.0 1.718 1.718 0.000 4 0 no 0.000 0 0
1 36 LEU QB 84 no 100.0 99.8 1.719 1.722 0.003 9 2 no 0.098 0 0
1 36 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 37 LEU QB 185 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 37 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 GLN QB 110 no 100.0 100.0 0.319 0.319 0.000 8 4 no 0.012 0 0
1 38 GLN QE 28 no 100.0 99.8 1.858 1.862 0.003 15 6 no 0.134 0 0
1 38 GLN QG 54 no 100.0 96.1 2.799 2.913 0.115 11 3 no 0.393 0 0
1 40 GLU QB 190 no 60.0 7.5 0.462 6.127 5.665 3 1 yes 2.677 19 19
1 40 GLU QG 125 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.262 0 0
1 41 LEU QB 20 yes 90.0 2.6 0.598 23.180 22.581 17 5 yes 2.913 53 80
1 41 LEU QD 14 yes 95.0 54.9 18.941 34.478 15.537 24 12 yes 2.133 10 46
1 42 SER QB 165 no 100.0 100.0 2.047 2.047 0.000 4 0 no 0.005 0 0
1 43 GLY QA 83 no 100.0 100.0 0.854 0.854 0.000 9 2 no 0.000 0 0
1 44 PHE QD 106 yes 100.0 73.8 11.337 15.368 4.031 8 3 yes 1.673 32 50
1 44 PHE QE 39 yes 100.0 78.4 42.156 53.748 11.592 13 6 yes 2.480 58 72
1 45 LEU QB 27 no 50.0 17.0 0.141 0.827 0.686 15 6 yes 1.385 5 13
1 45 LEU QD 114 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.009 0 0
1 46 ASP QB 69 no 100.0 63.6 1.194 1.877 0.684 10 3 no 0.090 0 0
1 48 GLN QB 144 no 100.0 100.0 0.801 0.801 0.000 5 2 no 0.009 0 0
1 48 GLN QE 94 no 100.0 100.0 0.048 0.048 0.000 9 4 no 0.003 0 0
1 48 GLN QG 68 no 100.0 100.0 2.688 2.688 0.001 10 3 no 0.063 0 0
1 49 LYS QD 208 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.253 0 0
1 49 LYS QG 164 no 95.0 99.5 2.041 2.051 0.010 4 0 no 0.276 0 0
1 50 ASP QB 52 no 100.0 99.7 0.009 0.009 0.000 11 0 no 0.019 0 0
1 51 VAL QG 207 no 100.0 0.0 0.000 0.567 0.567 2 0 yes 0.783 0 20
1 52 ASP QB 163 no 45.0 63.7 0.741 1.163 0.422 4 0 yes 0.682 0 18
1 54 VAL QG 8 no 100.0 99.9 14.614 14.636 0.022 27 12 no 0.214 0 0
1 55 ASP QB 82 no 100.0 100.0 0.875 0.875 0.000 9 2 no 0.040 0 0
1 57 VAL QG 98 no 100.0 98.8 1.341 1.357 0.017 8 1 no 0.366 0 0
1 58 MET QB 140 no 100.0 99.1 0.467 0.471 0.004 5 0 no 0.136 0 0
1 60 GLU QB 172 no 100.0 100.0 1.112 1.112 0.000 4 1 no 0.000 0 0
1 60 GLU QG 182 yes 95.0 87.9 1.002 1.139 0.137 4 3 no 0.864 0 1
1 61 LEU QB 90 no 100.0 99.9 0.147 0.147 0.000 9 3 no 0.019 0 0
1 61 LEU QD 12 no 100.0 98.2 21.794 22.195 0.401 25 10 yes 0.883 0 12
1 63 GLU QG 96 no 100.0 99.9 0.072 0.072 0.000 8 0 no 0.019 0 0
1 64 ASN QB 50 no 100.0 66.6 1.226 1.842 0.616 12 5 no 0.864 0 1
1 64 ASN QD 48 no 100.0 20.4 0.139 0.680 0.542 12 4 yes 1.213 1 2
1 67 GLY QA 162 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.152 0 0
1 68 GLU QG 101 no 95.0 0.0 0.000 12.874 12.874 8 2 yes 2.794 39 86
1 69 VAL QG 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASP QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QD 119 no 100.0 100.0 10.179 10.179 0.000 7 1 no 0.000 0 0
1 71 PHE QE 24 no 100.0 100.0 62.314 62.316 0.003 15 5 no 0.115 0 0
1 72 GLN QE 36 no 80.0 11.4 0.171 1.505 1.334 13 5 yes 1.290 18 20
1 72 GLN QG 57 no 100.0 98.7 1.137 1.152 0.015 11 4 no 0.188 0 0
1 73 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLU QG 139 no 100.0 100.0 0.455 0.455 0.000 5 0 no 0.006 0 0
1 74 TYR QB 130 no 100.0 100.0 0.721 0.721 0.000 6 2 no 0.000 0 0
1 74 TYR QD 10 no 100.0 99.2 46.085 46.449 0.364 26 8 no 0.361 0 0
1 74 TYR QE 34 no 100.0 99.9 22.878 22.909 0.031 14 9 no 0.558 0 1
1 75 VAL QG 2 no 100.0 93.4 20.371 21.816 1.446 38 13 yes 0.826 0 21
1 76 VAL QG 60 no 100.0 99.7 17.196 17.245 0.049 11 5 no 0.000 0 0
1 77 LEU QB 217 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 77 LEU QD 30 no 100.0 83.2 20.684 24.866 4.182 14 3 yes 1.366 53 63
1 78 VAL QG 6 yes 100.0 82.2 26.963 32.797 5.835 29 12 yes 0.995 0 31
1 81 LEU QB 105 no 100.0 99.5 0.926 0.930 0.005 8 3 no 0.207 0 0
1 81 LEU QD 22 yes 100.0 97.7 8.397 8.597 0.200 15 4 no 0.368 0 0
1 83 VAL QG 16 no 100.0 99.9 6.733 6.737 0.004 20 5 no 0.108 0 0
1 88 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PHE QD 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QD 177 no 75.0 100.0 0.008 0.008 0.000 4 2 no 0.000 0 0
1 90 TRP QB 116 no 100.0 100.0 2.607 2.607 0.000 7 0 no 0.009 0 0
1 91 GLU QB 158 no 85.0 92.3 0.662 0.718 0.055 4 0 no 0.678 0 2
1 91 GLU QG 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASN QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 GLU QG 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
2 4 LEU QB 73 no 100.0 100.0 2.173 2.173 0.000 10 5 no 0.002 0 0
2 4 LEU QD 56 no 100.0 99.9 6.484 6.491 0.007 11 4 no 0.311 0 0
2 5 GLU QB 41 yes 100.0 57.2 1.322 2.310 0.988 12 1 yes 1.089 5 20
2 5 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 MET QB 121 no 100.0 57.7 1.329 2.302 0.973 7 3 no 0.000 0 0
2 8 MET QG 133 no 100.0 97.7 0.960 0.983 0.022 6 3 no 0.481 0 0
2 9 GLU QB 43 no 100.0 34.3 5.817 16.959 11.142 12 2 yes 2.539 44 77
2 9 GLU QG 100 no 95.0 3.5 0.056 1.602 1.546 8 2 yes 1.166 8 40
2 11 LEU QB 109 no 100.0 81.5 1.283 1.574 0.291 8 4 no 0.000 0 0
2 11 LEU QD 3 no 100.0 99.9 10.494 10.501 0.007 33 11 no 0.181 0 0
2 12 ILE QG 118 no 100.0 100.0 0.678 0.678 0.000 7 1 no 0.000 0 0
2 13 ASN QB 62 no 100.0 100.0 0.965 0.965 0.000 10 0 no 0.000 0 0
2 13 ASN QD 45 no 100.0 56.3 2.308 4.098 1.791 12 3 yes 1.477 20 20
2 14 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.036 0 0
2 15 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 15 PHE QD 202 no 100.0 100.0 1.975 1.975 0.000 2 0 no 0.017 0 0
2 15 PHE QE 187 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 16 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
2 21 LYS QG 176 no 0.0 0.0 0.000 0.195 0.195 4 2 no 0.744 0 3
2 22 GLU QB 155 no 60.0 21.0 2.303 10.980 8.678 4 0 yes 4.505 20 20
2 23 GLY QA 201 no 100.0 100.0 0.513 0.513 0.000 2 0 no 0.010 0 0
2 24 ASP QB 216 no 100.0 0.0 0.000 0.911 0.911 2 2 no 0.000 0 0
2 26 TYR QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 TYR QD 154 no 100.0 100.0 11.353 11.353 0.000 4 0 no 0.047 0 0
2 26 TYR QE 128 no 100.0 100.0 10.738 10.739 0.000 6 2 no 0.016 0 0
2 27 LYS QB 175 no 100.0 73.5 2.720 3.699 0.979 4 2 yes 1.242 8 21
2 27 LYS QD 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 LYS QE 174 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
2 27 LYS QG 81 no 100.0 100.0 1.730 1.730 0.000 9 2 no 0.004 0 0
2 28 LEU QB 80 no 90.0 100.0 0.077 0.077 0.000 9 2 no 0.009 0 0
2 28 LEU QD 71 no 100.0 0.0 0.000 0.111 0.111 10 4 no 0.426 0 0
2 29 SER QB 17 yes 100.0 31.1 3.111 9.995 6.884 18 5 yes 1.641 54 107
2 30 LYS QB 89 no 100.0 84.2 2.932 3.481 0.549 9 3 yes 0.762 0 17
2 30 LYS QD 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 LYS QB 67 no 100.0 72.7 4.953 6.815 1.862 10 3 no 0.374 0 0
2 32 GLU QB 38 no 100.0 57.8 2.151 3.720 1.569 13 6 yes 1.171 4 32
2 32 GLU QG 61 no 100.0 82.5 1.178 1.429 0.250 10 0 no 0.873 0 7
2 33 LEU QB 141 no 100.0 100.0 3.180 3.180 0.000 5 1 no 0.008 0 0
2 33 LEU QD 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LYS QB 88 no 100.0 100.0 0.375 0.375 0.000 9 3 no 0.000 0 0
2 34 LYS QD 184 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 34 LYS QG 135 no 100.0 88.9 4.141 4.660 0.519 6 4 yes 1.045 2 13
2 35 GLU QG 153 no 100.0 100.0 1.950 1.950 0.000 4 0 no 0.000 0 0
2 36 LEU QB 79 no 100.0 99.9 1.759 1.761 0.002 9 2 no 0.097 0 0
2 36 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 37 LEU QB 183 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 37 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 38 GLN QB 107 no 100.0 100.0 0.322 0.322 0.000 8 4 no 0.021 0 0
2 38 GLN QE 26 no 100.0 99.6 1.760 1.768 0.008 15 6 no 0.135 0 0
2 38 GLN QG 53 no 100.0 95.4 2.849 2.985 0.136 11 3 no 0.404 0 0
2 40 GLU QB 189 no 65.0 11.7 0.743 6.373 5.630 3 1 yes 2.816 20 20
2 40 GLU QG 123 no 100.0 0.0 0.000 0.038 0.038 6 0 no 0.267 0 0
2 41 LEU QB 19 yes 85.0 2.6 0.589 22.386 21.796 17 5 yes 2.576 49 78
2 41 LEU QD 13 yes 100.0 59.9 20.038 33.459 13.421 24 12 yes 1.144 2 32
2 42 SER QB 152 no 95.0 100.0 1.981 1.981 0.000 4 0 no 0.000 0 0
2 43 GLY QA 78 no 100.0 100.0 0.783 0.783 0.000 9 2 no 0.000 0 0
2 44 PHE QD 104 yes 100.0 75.1 11.110 14.803 3.693 8 3 yes 1.543 33 45
2 44 PHE QE 37 yes 100.0 80.3 40.230 50.082 9.852 13 6 yes 2.217 55 68
2 45 LEU QB 25 no 85.0 75.3 1.099 1.460 0.361 15 6 yes 1.281 3 3
2 45 LEU QD 113 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.005 0 0
2 46 ASP QB 66 no 100.0 78.8 1.343 1.704 0.361 10 3 no 0.000 0 0
2 48 GLN QB 143 no 100.0 100.0 0.793 0.793 0.000 5 2 no 0.014 0 0
2 48 GLN QE 93 no 100.0 100.0 0.061 0.061 0.000 9 4 no 0.003 0 0
2 48 GLN QG 65 no 100.0 100.0 2.621 2.622 0.000 10 3 no 0.039 0 0
2 49 LYS QD 196 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.317 0 0
2 49 LYS QG 151 no 95.0 99.6 2.115 2.124 0.008 4 0 no 0.265 0 0
2 50 ASP QB 51 no 100.0 99.6 0.015 0.015 0.000 11 0 no 0.019 0 0
2 51 VAL QG 195 no 100.0 0.0 0.000 0.553 0.553 2 0 yes 0.794 0 20
2 52 ASP QB 150 no 45.0 64.3 0.734 1.142 0.408 4 0 yes 0.691 0 18
2 54 VAL QG 7 no 100.0 99.9 14.478 14.499 0.021 27 12 no 0.220 0 0
2 55 ASP QB 77 no 100.0 100.0 0.882 0.882 0.000 9 2 no 0.031 0 0
2 57 VAL QG 97 no 100.0 99.8 1.361 1.364 0.002 8 1 no 0.169 0 0
2 58 MET QB 138 no 100.0 98.8 0.499 0.505 0.006 5 0 no 0.144 0 0
2 60 GLU QB 171 no 100.0 100.0 1.088 1.088 0.000 4 1 no 0.000 0 0
2 60 GLU QG 181 yes 95.0 83.1 0.899 1.082 0.183 4 3 no 0.927 0 1
2 61 LEU QB 87 no 100.0 100.0 0.155 0.155 0.000 9 3 no 0.013 0 0
2 61 LEU QD 11 no 100.0 98.3 21.696 22.072 0.376 25 10 yes 0.779 0 14
2 63 GLU QG 95 no 100.0 100.0 0.077 0.077 0.000 8 0 no 0.009 0 0
2 64 ASN QB 49 no 100.0 69.5 1.223 1.759 0.536 12 5 no 0.927 0 1
2 64 ASN QD 47 no 100.0 18.8 0.129 0.687 0.558 12 4 yes 1.302 1 3
2 67 GLY QA 149 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.232 0 0
2 68 GLU QG 99 no 95.0 0.0 0.000 12.689 12.689 8 2 yes 2.790 40 85
2 69 VAL QG 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 70 ASP QB 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 PHE QD 117 no 100.0 100.0 10.156 10.156 0.000 7 1 no 0.000 0 0
2 71 PHE QE 23 no 100.0 100.0 62.904 62.906 0.003 15 5 no 0.094 0 0
2 72 GLN QE 35 no 90.0 17.6 0.273 1.552 1.279 13 5 yes 1.327 16 20
2 72 GLN QG 55 no 100.0 98.9 1.152 1.165 0.013 11 4 no 0.197 0 0
2 73 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 73 GLU QG 137 no 100.0 100.0 0.319 0.319 0.000 5 0 no 0.010 0 0
2 74 TYR QB 127 no 100.0 100.0 0.727 0.727 0.000 6 2 no 0.000 0 0
2 74 TYR QD 9 no 100.0 99.2 45.569 45.919 0.350 26 8 no 0.373 0 0
2 74 TYR QE 33 no 100.0 99.9 22.407 22.436 0.029 14 9 no 0.385 0 0
2 75 VAL QG 1 no 100.0 93.2 20.713 22.226 1.513 38 13 yes 0.840 0 21
2 76 VAL QG 59 no 100.0 99.8 16.598 16.625 0.027 11 5 no 0.000 0 0
2 77 LEU QB 215 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 77 LEU QD 29 no 100.0 82.6 19.994 24.218 4.224 14 3 yes 1.433 53 61
2 78 VAL QG 5 yes 100.0 83.9 27.006 32.200 5.194 29 12 yes 0.599 0 27
2 81 LEU QB 103 no 100.0 99.9 1.002 1.003 0.001 8 3 no 0.078 0 0
2 81 LEU QD 21 yes 100.0 97.9 8.535 8.722 0.187 15 4 no 0.288 0 0
2 83 VAL QG 15 no 100.0 100.0 6.389 6.392 0.003 20 5 no 0.105 0 0
2 88 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 88 PHE QD 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 89 PHE QD 173 no 70.0 92.8 0.011 0.012 0.001 4 2 no 0.083 0 0
2 90 TRP QB 115 no 100.0 100.0 2.554 2.554 0.000 7 0 no 0.012 0 0
2 91 GLU QB 145 no 85.0 90.8 0.613 0.675 0.062 4 0 no 0.827 0 1
2 91 GLU QG 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 ASN QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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