NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
647408 |
6v88   |
30696 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6v88
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 264
_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 0.248
_Stereo_assign_list.Total_e_high_states 133.644
_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 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.032 0 0
1 2 LEU QD 10 no 100.0 99.9 13.413 13.427 0.015 32 16 no 0.239 0 0
1 3 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 4 LYS QB 44 no 25.0 93.1 0.004 0.004 0.000 16 5 no 0.047 0 0
1 4 LYS QD 88 no 100.0 100.0 0.126 0.126 0.000 9 3 no 0.035 0 0
1 4 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.047 0 0
1 5 LEU QB 102 no 15.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 LEU QD 146 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 GLU QB 84 no 95.0 98.2 0.348 0.355 0.006 9 1 no 0.238 0 0
1 6 GLU QG 68 no 25.0 76.7 0.010 0.012 0.003 12 2 no 0.141 0 0
1 7 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 SER QB 218 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.101 0 0
1 11 LYS QB 70 no 10.0 92.7 0.001 0.001 0.000 11 0 no 0.039 0 0
1 11 LYS QG 205 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 VAL QG 16 no 100.0 100.0 8.213 8.213 0.000 29 13 no 0.093 0 0
1 13 PHE QB 152 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 GLU QB 50 no 100.0 100.0 0.000 0.000 0.000 15 7 no 0.000 0 0
1 14 GLU QG 30 no 40.0 88.4 0.042 0.048 0.006 23 13 no 0.132 0 0
1 15 ILE QG 62 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.061 0 0
1 16 GLU QB 58 no 70.0 98.8 0.007 0.007 0.000 14 4 no 0.039 0 0
1 16 GLU QG 34 no 100.0 0.0 0.000 0.010 0.010 18 6 no 0.248 0 0
1 17 LYS QE 204 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 ILE QG 42 no 100.0 100.0 0.195 0.195 0.000 16 4 no 0.039 0 0
1 22 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 23 SER QB 52 no 100.0 100.0 0.178 0.178 0.000 14 2 no 0.000 0 0
1 24 VAL QG 14 no 100.0 100.0 3.218 3.218 0.000 29 10 no 0.042 0 0
1 26 ILE QG 203 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.075 0 0
1 27 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 27 LYS QD 46 no 35.0 100.0 0.069 0.069 0.000 15 4 no 0.005 0 0
1 27 LYS QG 110 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.201 0 0
1 28 ASN QB 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QD 151 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 MET QB 201 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 MET QG 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLU QG 57 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.201 0 0
1 33 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLY QA 217 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 35 GLU QB 114 no 80.0 100.0 0.039 0.039 0.000 7 2 no 0.000 0 0
1 35 GLU QG 142 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 36 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 38 SER QB 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PRO QB 262 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 PRO QD 260 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.078 0 0
1 39 PRO QG 259 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ILE QG 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PRO QB 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 41 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 PRO QG 257 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 198 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.089 0 0
1 42 LEU QD 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PRO QD 256 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 139 no 5.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 45 VAL QG 2 no 100.0 100.0 3.841 3.843 0.001 43 6 no 0.101 0 0
1 47 SER QB 254 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 216 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.072 0 0
1 50 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 51 GLU QB 37 no 100.0 79.1 0.003 0.003 0.001 16 0 no 0.232 0 0
1 51 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 52 LYS QB 215 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QE 214 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.207 0 0
1 52 LYS QG 197 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 VAL QG 24 no 100.0 100.0 0.637 0.637 0.000 26 2 no 0.048 0 0
1 54 LEU QB 137 no 30.0 49.1 0.002 0.003 0.002 6 0 no 0.100 0 0
1 54 LEU QD 18 no 100.0 100.0 6.180 6.181 0.000 28 4 no 0.081 0 0
1 56 TYR QB 112 no 30.0 100.0 0.091 0.091 0.000 7 0 no 0.010 0 0
1 57 CYS QB 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 HIS QB 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 HIS QB 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 GLN QB 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QE 264 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLN QG 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PRO QD 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLY QA 194 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 67 SER QB 250 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASP QB 249 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ASP QB 248 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ILE QG 247 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 193 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.049 0 0
1 77 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 ARG QD 192 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 77 ARG QG 97 no 25.0 60.4 0.017 0.028 0.011 8 0 no 0.296 0 0
1 79 PHE QB 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 CYS QB 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 81 LYS QB 213 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LYS QG 190 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 22 no 100.0 100.0 1.741 1.741 0.000 27 2 no 0.076 0 0
1 83 ASP QB 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QB 222 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 GLN QE 86 no 50.0 95.0 0.230 0.242 0.012 9 2 no 0.241 0 0
1 84 GLN QG 244 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 154 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 87 LEU QD 12 no 100.0 99.9 2.513 2.516 0.003 29 4 no 0.200 0 0
1 88 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLU QB 66 no 100.0 100.0 1.192 1.192 0.000 12 0 no 0.027 0 0
1 89 GLU QG 48 no 65.0 99.2 0.180 0.181 0.001 15 5 no 0.120 0 0
1 90 LEU QB 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 4 no 100.0 100.0 4.091 4.091 0.001 37 5 no 0.081 0 0
1 91 ILE QG 107 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 92 LEU QB 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 5 no 100.0 99.9 8.977 8.985 0.008 36 9 no 0.196 0 0
1 95 ASN QB 90 no 100.0 100.0 0.237 0.237 0.000 9 4 no 0.000 0 0
1 95 ASN QD 28 no 100.0 99.7 3.131 3.140 0.009 23 10 no 0.148 0 0
1 96 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LEU QB 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 26 no 100.0 100.0 1.945 1.946 0.000 24 2 no 0.038 0 0
1 98 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 99 ILE QG 65 no 100.0 99.9 0.989 0.990 0.001 12 0 no 0.064 0 0
1 100 LYS QB 221 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 100 LYS QD 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QG 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QB 185 no 5.0 99.7 0.050 0.050 0.000 4 0 no 0.054 0 0
1 101 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 LEU QD 40 no 0.0 0.0 0.000 0.000 0.000 16 2 no 0.056 0 0
1 103 LEU QB 56 no 75.0 19.8 0.002 0.010 0.008 14 4 no 0.228 0 0
1 103 LEU QD 8 no 100.0 99.8 2.542 2.546 0.004 33 7 no 0.217 0 0
1 105 VAL QG 21 no 100.0 99.6 1.407 1.412 0.005 27 2 no 0.133 0 0
1 107 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 108 LYS QB 242 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QG 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 VAL QG 32 no 0.0 0.0 0.000 0.000 0.000 22 2 no 0.058 0 0
1 112 ASN QD 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 MET QG 61 no 100.0 100.0 0.844 0.844 0.000 13 2 no 0.000 0 0
1 114 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 ARG QB 182 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.144 0 0
1 115 ARG QG 181 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.245 0 0
2 2 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.033 0 0
2 2 LEU QD 9 no 100.0 99.9 13.366 13.381 0.015 32 16 no 0.232 0 0
2 3 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 4 LYS QB 43 no 25.0 89.9 0.004 0.004 0.000 16 5 no 0.061 0 0
2 4 LYS QD 87 no 100.0 100.0 0.128 0.128 0.000 9 3 no 0.035 0 0
2 4 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.041 0 0
2 5 LEU QB 96 no 15.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 5 LEU QD 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 6 GLU QB 83 no 95.0 98.2 0.354 0.360 0.006 9 1 no 0.240 0 0
2 6 GLU QG 67 no 25.0 77.1 0.010 0.012 0.003 12 2 no 0.136 0 0
2 7 SER QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 SER QB 212 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.091 0 0
2 11 LYS QB 69 no 15.0 87.0 0.001 0.001 0.000 11 0 no 0.053 0 0
2 11 LYS QG 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 VAL QG 15 no 100.0 100.0 8.287 8.287 0.000 29 13 no 0.091 0 0
2 13 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 14 GLU QB 49 no 100.0 100.0 0.000 0.000 0.000 15 7 no 0.003 0 0
2 14 GLU QG 29 no 40.0 88.7 0.041 0.046 0.005 23 13 no 0.131 0 0
2 15 ILE QG 60 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.068 0 0
2 16 GLU QB 55 no 70.0 98.9 0.007 0.007 0.000 14 4 no 0.038 0 0
2 16 GLU QG 33 no 100.0 0.0 0.000 0.010 0.010 18 6 no 0.248 0 0
2 17 LYS QE 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 17 LYS QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 19 ILE QG 41 no 100.0 100.0 0.191 0.191 0.000 16 4 no 0.038 0 0
2 22 MET QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 23 SER QB 51 no 100.0 100.0 0.177 0.177 0.000 14 2 no 0.000 0 0
2 24 VAL QG 13 no 100.0 100.0 3.260 3.260 0.000 29 10 no 0.045 0 0
2 26 ILE QG 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
2 27 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.045 0 0
2 27 LYS QD 45 no 45.0 100.0 0.064 0.064 0.000 15 4 no 0.000 0 0
2 27 LYS QG 109 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.211 0 0
2 28 ASN QB 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 ASN QD 148 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 29 MET QB 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 30 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 31 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.211 0 0
2 33 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 34 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 35 GLU QB 113 no 80.0 100.0 0.038 0.038 0.000 7 2 no 0.000 0 0
2 35 GLU QG 126 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
2 36 SER QB 93 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.082 0 0
2 38 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 39 PRO QB 261 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 39 PRO QD 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
2 39 PRO QG 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 40 ILE QG 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 41 PRO QB 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 41 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 41 PRO QG 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 LEU QB 172 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
2 42 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 43 PRO QD 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 43 PRO QG 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 ASN QB 123 no 5.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
2 45 VAL QG 1 no 100.0 100.0 3.808 3.809 0.001 43 6 no 0.091 0 0
2 47 SER QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 ILE QG 210 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.065 0 0
2 50 LEU QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 50 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 51 GLU QB 35 no 100.0 74.7 0.002 0.003 0.001 16 0 no 0.222 0 0
2 51 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 52 LYS QB 209 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 52 LYS QE 208 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.135 0 0
2 52 LYS QG 171 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 53 VAL QG 23 no 100.0 100.0 0.637 0.637 0.000 26 2 no 0.044 0 0
2 54 LEU QB 121 no 30.0 54.4 0.002 0.004 0.002 6 0 no 0.099 0 0
2 54 LEU QD 17 no 100.0 100.0 6.164 6.164 0.000 28 4 no 0.075 0 0
2 56 TYR QB 111 no 30.0 100.0 0.094 0.094 0.000 7 0 no 0.025 0 0
2 57 CYS QB 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 59 HIS QB 234 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 HIS QB 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 HIS QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 62 GLN QB 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 GLN QE 263 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 62 GLN QG 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 PRO QD 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 GLY QA 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 67 SER QB 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 69 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 70 ASP QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 ASP QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 72 ILE QG 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 PRO QD 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 77 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 77 ARG QD 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
2 77 ARG QG 91 no 25.0 60.5 0.016 0.027 0.011 8 0 no 0.292 0 0
2 79 PHE QB 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 CYS QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 81 LYS QB 207 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 81 LYS QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 82 VAL QG 20 no 100.0 100.0 1.719 1.720 0.000 27 2 no 0.057 0 0
2 83 ASP QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 84 GLN QB 220 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 84 GLN QE 85 no 55.0 94.7 0.231 0.244 0.013 9 2 no 0.230 0 0
2 84 GLN QG 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 85 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 87 LEU QD 11 no 100.0 99.9 2.518 2.521 0.003 29 4 no 0.194 0 0
2 88 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 89 GLU QB 64 no 100.0 100.0 1.173 1.173 0.000 12 0 no 0.020 0 0
2 89 GLU QG 47 no 65.0 98.3 0.141 0.143 0.002 15 5 no 0.175 0 0
2 90 LEU QB 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 90 LEU QD 3 no 100.0 100.0 4.091 4.092 0.001 37 5 no 0.093 0 0
2 91 ILE QG 104 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.018 0 0
2 92 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 92 LEU QD 6 no 100.0 100.0 8.805 8.805 0.000 35 7 no 0.038 0 0
2 95 ASN QB 89 no 100.0 100.0 0.232 0.232 0.000 9 4 no 0.000 0 0
2 95 ASN QD 27 no 100.0 99.7 3.195 3.205 0.010 23 10 no 0.228 0 0
2 96 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 97 LEU QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 97 LEU QD 25 no 100.0 100.0 1.931 1.931 0.000 24 2 no 0.038 0 0
2 98 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 99 ILE QG 63 no 100.0 99.9 0.991 0.992 0.001 12 0 no 0.063 0 0
2 100 LYS QB 219 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 100 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 100 LYS QG 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 101 PRO QB 159 no 5.0 99.5 0.051 0.052 0.000 4 0 no 0.068 0 0
2 101 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 102 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.057 0 0
2 103 LEU QB 53 no 75.0 22.3 0.002 0.009 0.007 14 4 no 0.148 0 0
2 103 LEU QD 7 no 100.0 99.9 2.678 2.681 0.003 33 7 no 0.124 0 0
2 105 VAL QG 19 no 100.0 99.6 1.408 1.413 0.005 27 2 no 0.133 0 0
2 107 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 108 LYS QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 108 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 110 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 22 2 no 0.090 0 0
2 112 ASN QD 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 113 MET QG 59 no 100.0 100.0 0.853 0.853 0.000 13 2 no 0.000 0 0
2 114 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 115 ARG QB 156 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.133 0 0
2 115 ARG QG 155 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.255 0 0
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