NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
496683 |
2l82   |
17390 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l82
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 266
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.192
_Stereo_assign_list.Total_e_high_states 477.020
_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 195 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 GLN QB 159 no 100.0 100.0 0.539 0.539 0.000 7 0 no 0.000 0 0
1 3 GLN QE 235 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.082 0 0
1 3 GLN QG 266 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 ILE QG 124 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.079 0 0
1 5 PHE QB 265 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 VAL QG 4 no 100.0 100.0 8.734 8.736 0.001 55 15 no 0.079 0 0
1 7 VAL QG 24 no 100.0 100.0 15.641 15.641 0.000 28 7 no 0.006 0 0
1 8 PHE QB 45 no 100.0 100.0 0.492 0.492 0.000 22 8 no 0.000 0 0
1 9 SER QB 54 no 100.0 100.0 1.365 1.365 0.000 20 11 no 0.037 0 0
1 10 SER QB 264 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 11 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 12 PRO QB 161 no 100.0 99.9 0.372 0.372 0.001 7 3 no 0.059 0 0
1 12 PRO QD 103 no 100.0 100.0 1.517 1.518 0.000 12 2 no 0.031 0 0
1 12 PRO QG 187 no 100.0 100.0 1.116 1.116 0.000 6 0 no 0.000 0 0
1 13 GLU QB 160 no 100.0 100.0 0.468 0.468 0.000 7 1 no 0.000 0 0
1 13 GLU QG 226 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 40 no 100.0 100.0 1.028 1.028 0.000 23 8 no 0.038 0 0
1 15 LEU QB 33 no 100.0 99.9 0.814 0.814 0.001 25 8 no 0.059 0 0
1 15 LEU QD 10 no 100.0 100.0 8.661 8.662 0.001 41 12 no 0.071 0 0
1 16 LYS QB 157 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LYS QD 225 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 LYS QG 97 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.093 0 0
1 17 GLU QB 44 no 100.0 99.8 0.218 0.219 0.000 22 5 no 0.069 0 0
1 17 GLU QG 62 no 100.0 99.8 0.585 0.586 0.001 19 5 no 0.076 0 0
1 18 ILE QG 38 no 100.0 100.0 3.168 3.168 0.000 23 5 no 0.029 0 0
1 19 VAL QG 25 no 100.0 100.0 19.787 19.787 0.000 28 8 no 0.044 0 0
1 20 ARG QB 144 no 100.0 100.0 0.394 0.394 0.000 8 1 no 0.041 0 0
1 20 ARG QD 263 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 111 no 100.0 100.0 0.422 0.422 0.000 11 2 no 0.025 0 0
1 21 GLU QB 85 no 100.0 99.9 0.462 0.463 0.000 14 2 no 0.044 0 0
1 21 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 22 ILE QG 104 no 100.0 100.0 0.174 0.174 0.000 12 3 no 0.000 0 0
1 23 LYS QB 133 no 100.0 100.0 1.886 1.886 0.000 9 1 no 0.000 0 0
1 23 LYS QD 262 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 61 no 100.0 99.9 2.113 2.115 0.002 19 5 no 0.093 0 0
1 24 ARG QB 234 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.037 0 0
1 24 ARG QD 192 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 24 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
1 25 GLN QB 49 no 100.0 99.2 0.029 0.029 0.000 21 10 no 0.038 0 0
1 25 GLN QE 22 no 100.0 100.0 4.064 4.065 0.002 32 20 no 0.097 0 0
1 25 GLN QG 23 no 100.0 99.8 0.386 0.387 0.001 29 14 no 0.048 0 0
1 26 GLY QA 134 no 100.0 100.0 0.528 0.528 0.000 9 7 no 0.020 0 0
1 27 VAL QG 28 no 100.0 100.0 14.106 14.106 0.000 27 11 no 0.044 0 0
1 28 ARG QB 64 no 100.0 99.9 0.744 0.745 0.001 19 8 no 0.051 0 0
1 28 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.027 0 0
1 28 ARG QG 81 no 90.0 100.0 0.200 0.200 0.000 15 7 no 0.001 0 0
1 29 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.026 0 0
1 30 VAL QG 32 no 100.0 100.0 16.765 16.765 0.000 25 8 no 0.030 0 0
1 31 LEU QB 43 no 100.0 99.7 0.598 0.600 0.002 23 9 no 0.092 0 0
1 31 LEU QD 3 no 100.0 100.0 19.545 19.545 0.000 60 24 no 0.025 0 0
1 32 LEU QB 36 no 50.0 100.0 0.026 0.026 0.000 24 13 no 0.000 0 0
1 32 LEU QD 14 no 100.0 100.0 14.009 14.009 0.000 40 14 no 0.044 0 0
1 33 TYR QB 26 no 100.0 100.0 0.836 0.836 0.000 28 12 no 0.000 0 0
1 34 SER QB 60 no 100.0 100.0 0.629 0.629 0.000 19 5 no 0.035 0 0
1 35 ASP QB 191 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
1 36 GLN QB 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 36 GLN QE 260 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 36 GLN QG 259 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 130 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.160 0 0
1 38 GLU QB 197 no 100.0 97.2 0.309 0.318 0.009 5 0 no 0.294 0 0
1 38 GLU QG 224 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.130 0 0
1 39 LYS QB 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 257 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 39 LYS QE 256 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 186 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 ARG QB 155 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.160 0 0
1 40 ARG QG 223 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 57 no 100.0 100.0 0.456 0.456 0.000 19 4 no 0.039 0 0
1 41 ARG QD 149 no 0.0 0.0 0.000 0.000 0.000 8 2 no 0.029 0 0
1 41 ARG QG 185 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 42 ARG QB 222 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 42 ARG QD 221 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ARG QG 220 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 219 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QG 218 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ARG QB 77 no 100.0 100.0 1.055 1.055 0.000 15 2 no 0.042 0 0
1 44 ARG QD 190 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.043 0 0
1 44 ARG QG 131 no 50.0 100.0 0.083 0.083 0.000 9 0 no 0.012 0 0
1 45 LEU QB 48 no 100.0 99.4 0.847 0.852 0.005 21 8 no 0.102 0 0
1 45 LEU QD 8 no 100.0 100.0 12.223 12.224 0.002 44 19 no 0.138 0 0
1 46 GLU QB 184 no 95.0 99.9 0.086 0.086 0.000 6 0 no 0.041 0 0
1 46 GLU QG 154 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.092 0 0
1 47 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 47 GLU QG 87 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.063 0 0
1 48 PHE QB 35 no 100.0 100.0 0.594 0.594 0.000 24 10 no 0.022 0 0
1 49 GLU QB 107 no 100.0 100.0 0.625 0.625 0.000 12 4 no 0.000 0 0
1 49 GLU QG 42 no 100.0 99.9 2.650 2.653 0.003 23 9 no 0.111 0 0
1 50 LYS QB 125 no 100.0 100.0 0.466 0.467 0.000 10 3 no 0.024 0 0
1 50 LYS QD 194 no 100.0 100.0 1.304 1.305 0.001 6 4 no 0.060 0 0
1 50 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.033 0 0
1 50 LYS QG 53 no 100.0 100.0 2.586 2.587 0.001 20 10 no 0.092 0 0
1 51 GLN QB 89 no 80.0 38.2 0.000 0.001 0.000 14 8 no 0.059 0 0
1 51 GLN QE 30 no 100.0 99.8 0.515 0.516 0.001 26 14 no 0.052 0 0
1 51 GLN QG 71 no 100.0 100.0 0.143 0.143 0.000 18 9 no 0.000 0 0
1 53 VAL QG 7 no 100.0 100.0 46.041 46.042 0.001 48 18 no 0.063 0 0
1 54 ASP QB 51 no 100.0 100.0 0.396 0.396 0.000 20 6 no 0.000 0 0
1 55 VAL QG 2 no 100.0 100.0 23.782 23.788 0.005 66 31 no 0.102 0 0
1 56 ARG QB 233 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 56 ARG QD 182 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.107 0 0
1 56 ARG QG 181 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 VAL QG 1 no 100.0 99.9 29.699 29.723 0.025 70 20 no 0.201 0 0
1 59 GLU QB 217 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 180 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 60 ASP QB 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 143 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
1 61 LYS QD 254 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 61 LYS QE 179 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 61 LYS QG 148 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 62 GLU QB 132 no 100.0 100.0 0.377 0.377 0.000 9 1 no 0.000 0 0
1 62 GLU QG 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASP QB 73 no 100.0 100.0 1.774 1.774 0.000 17 4 no 0.031 0 0
1 64 PHE QB 189 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 65 ARG QB 92 no 100.0 100.0 0.030 0.030 0.000 13 2 no 0.001 0 0
1 65 ARG QD 178 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ARG QG 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 216 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLU QG 177 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 67 ASN QB 69 no 65.0 100.0 0.120 0.120 0.000 18 6 no 0.000 0 0
1 67 ASN QD 94 no 100.0 100.0 0.462 0.462 0.000 13 3 no 0.024 0 0
1 68 ILE QG 50 no 100.0 100.0 0.153 0.153 0.000 20 4 no 0.005 0 0
1 69 ARG QB 91 no 100.0 100.0 0.766 0.766 0.000 13 2 no 0.043 0 0
1 69 ARG QD 188 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 69 ARG QG 110 no 10.0 24.2 0.000 0.000 0.000 11 0 no 0.076 0 0
1 70 GLU QB 215 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QG 176 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 71 ILE QG 119 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 72 TRP QB 175 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QG 174 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 74 ARG QB 67 no 100.0 100.0 2.315 2.315 0.001 18 2 no 0.061 0 0
1 74 ARG QD 147 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.250 0 0
1 74 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 75 TYR QB 153 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 PRO QB 237 no 100.0 100.0 0.319 0.319 0.000 3 0 no 0.022 0 0
1 76 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.045 0 0
1 76 PRO QG 196 no 100.0 100.0 0.230 0.230 0.000 5 0 no 0.000 0 0
1 77 GLN QB 214 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLN QG 213 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 236 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 78 LEU QD 15 no 100.0 100.0 13.445 13.445 0.001 39 9 no 0.091 0 0
1 79 ASP QB 232 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 80 VAL QG 11 no 100.0 100.0 5.811 5.812 0.001 41 13 no 0.063 0 0
1 81 VAL QG 27 no 100.0 100.0 6.824 6.827 0.002 27 5 no 0.078 0 0
1 82 VAL QG 16 no 100.0 100.0 16.755 16.755 0.000 38 9 no 0.027 0 0
1 83 ILE QG 59 no 100.0 100.0 1.715 1.715 0.000 19 5 no 0.029 0 0
1 84 VAL QG 5 no 100.0 100.0 19.562 19.563 0.000 55 17 no 0.044 0 0
1 87 ASP QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 89 LYS QB 142 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 89 LYS QD 250 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 89 LYS QE 249 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 LYS QG 115 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.180 0 0
1 90 GLU QB 93 no 100.0 100.0 0.309 0.309 0.000 13 3 no 0.017 0 0
1 90 GLU QG 173 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 91 TRP QB 47 no 100.0 100.0 1.396 1.396 0.000 21 5 no 0.000 0 0
1 92 ILE QG 58 no 100.0 100.0 0.094 0.094 0.000 19 5 no 0.000 0 0
1 93 LYS QB 172 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 93 LYS QG 171 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 ASP QB 114 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 95 PHE QB 29 no 100.0 99.9 0.100 0.100 0.000 26 8 no 0.032 0 0
1 96 ILE QG 56 no 100.0 100.0 1.124 1.124 0.000 19 3 no 0.008 0 0
1 97 GLU QB 227 no 100.0 100.0 0.256 0.256 0.000 4 1 no 0.000 0 0
1 97 GLU QG 99 no 95.0 99.6 0.641 0.644 0.003 12 1 no 0.134 0 0
1 98 GLU QB 98 no 100.0 100.0 0.552 0.552 0.000 12 1 no 0.051 0 0
1 98 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 100 LYS QB 96 no 100.0 100.0 2.113 2.114 0.000 12 0 no 0.079 0 0
1 100 LYS QD 212 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QE 170 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 100 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLU QB 168 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 GLU QG 211 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QB 46 no 100.0 100.0 1.561 1.561 0.000 21 4 no 0.056 0 0
1 102 ARG QD 210 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QG 167 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 GLY QA 231 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 104 VAL QG 12 no 100.0 100.0 13.075 13.078 0.003 40 7 no 0.087 0 0
1 105 GLU QB 90 no 100.0 100.0 1.087 1.087 0.000 13 2 no 0.016 0 0
1 105 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.038 0 0
1 106 VAL QG 19 no 100.0 100.0 3.870 3.870 0.000 34 4 no 0.053 0 0
1 107 PHE QB 52 no 60.0 95.7 0.122 0.127 0.006 20 7 no 0.180 0 0
1 108 VAL QG 13 no 100.0 100.0 24.378 24.378 0.000 40 10 no 0.040 0 0
1 109 VAL QG 9 no 100.0 100.0 11.487 11.488 0.001 42 16 no 0.068 0 0
1 110 TYR QB 39 no 90.0 99.9 0.598 0.599 0.000 23 7 no 0.063 0 0
1 111 ASN QB 65 no 95.0 100.0 1.317 1.318 0.000 19 9 no 0.056 0 0
1 111 ASN QD 31 no 100.0 99.9 2.362 2.365 0.002 25 6 no 0.129 0 0
1 112 ASN QD 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LYS QB 209 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LYS QD 247 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 113 LYS QE 208 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 114 ASP QB 230 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 115 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 ASP QB 206 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ARG QB 101 no 100.0 100.0 0.594 0.594 0.000 12 2 no 0.004 0 0
1 117 ARG QD 205 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 ARG QG 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 118 ARG QD 113 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.051 0 0
1 119 LYS QD 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 119 LYS QE 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 119 LYS QG 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 158 no 100.0 99.8 0.276 0.277 0.001 7 0 no 0.071 0 0
1 120 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 122 GLN QB 120 no 100.0 100.0 1.740 1.740 0.000 10 2 no 0.070 0 0
1 122 GLN QE 204 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.132 0 0
1 122 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.099 0 0
1 123 GLN QE 165 no 100.0 99.7 0.233 0.233 0.001 6 0 no 0.072 0 0
1 123 GLN QG 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 125 PHE QB 76 no 85.0 100.0 0.138 0.138 0.000 15 2 no 0.024 0 0
1 126 ARG QB 203 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ARG QD 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 ARG QG 163 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.090 0 0
1 127 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 128 ASP QB 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 129 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 130 VAL QG 137 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 ASP QB 68 no 80.0 98.2 0.295 0.300 0.005 18 3 no 0.180 0 0
1 132 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 133 ARG QB 70 no 100.0 99.8 0.413 0.413 0.001 18 7 no 0.068 0 0
1 133 ARG QD 72 no 100.0 0.0 0.000 0.003 0.003 18 10 no 0.093 0 0
1 133 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.021 0 0
1 135 VAL QG 6 no 100.0 100.0 17.204 17.208 0.004 54 22 no 0.149 0 0
1 136 SER QB 109 no 20.0 100.0 0.010 0.010 0.000 11 0 no 0.000 0 0
1 137 ASP QB 75 no 100.0 98.8 0.790 0.799 0.009 17 10 no 0.214 0 0
1 138 LYS QB 80 no 100.0 99.7 1.837 1.843 0.006 15 6 no 0.214 0 0
1 138 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.038 0 0
1 138 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.008 0 0
1 138 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 139 GLU QB 240 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.148 0 0
1 139 GLU QG 229 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 140 GLU QB 66 no 100.0 99.0 0.384 0.388 0.004 19 10 no 0.186 0 0
1 140 GLU QG 82 no 90.0 97.1 0.117 0.121 0.003 15 9 no 0.186 0 0
1 141 LEU QB 63 no 100.0 99.9 0.292 0.292 0.000 19 8 no 0.042 0 0
1 141 LEU QD 21 no 100.0 100.0 14.795 14.797 0.002 32 16 no 0.076 0 0
1 142 ILE QG 37 no 100.0 100.0 0.371 0.371 0.000 23 5 no 0.000 0 0
1 143 GLU QB 201 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 GLU QG 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 144 GLN QB 74 no 100.0 100.0 0.193 0.193 0.000 17 9 no 0.000 0 0
1 144 GLN QE 55 no 100.0 0.0 0.000 0.003 0.003 20 16 no 0.093 0 0
1 144 GLN QG 41 no 85.0 100.0 0.240 0.240 0.000 23 9 no 0.000 0 0
1 145 VAL QG 20 no 100.0 100.0 13.955 13.956 0.001 32 9 no 0.067 0 0
1 146 ARG QB 79 no 100.0 98.8 0.321 0.325 0.004 15 6 no 0.134 0 0
1 146 ARG QD 100 no 100.0 99.9 1.212 1.213 0.001 12 2 no 0.079 0 0
1 146 ARG QG 34 no 100.0 99.9 3.431 3.433 0.002 24 6 no 0.089 0 0
1 147 ARG QB 78 no 100.0 99.9 1.264 1.265 0.001 15 4 no 0.068 0 0
1 147 ARG QD 108 no 100.0 97.1 0.218 0.224 0.007 12 6 no 0.138 0 0
1 147 ARG QG 86 no 95.0 100.0 1.374 1.375 0.000 14 4 no 0.058 0 0
1 148 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 149 VAL QG 17 no 100.0 100.0 6.773 6.774 0.001 36 11 no 0.053 0 0
1 150 ARG QB 106 no 100.0 99.9 0.518 0.518 0.000 12 4 no 0.061 0 0
1 150 ARG QD 126 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.061 0 0
1 150 ARG QG 162 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 151 LYS QB 193 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 151 LYS QD 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 151 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 152 VAL QG 18 no 100.0 100.0 3.544 3.546 0.001 34 2 no 0.087 0 0
1 153 GLY QA 228 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 154 SER QB 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 155 LEU QB 150 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 155 LEU QD 105 no 100.0 99.5 0.914 0.919 0.005 12 4 no 0.163 0 0
1 156 GLU QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 GLU QG 198 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
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