NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558000 |
2lp2   |
18230 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lp2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 244
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 1.6
_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 1.126
_Stereo_assign_list.Total_e_high_states 945.899
_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 QB 177 no 25.0 99.3 0.186 0.188 0.001 5 1 no 0.054 0 0
1 4 LEU QB 59 no 100.0 99.8 2.091 2.096 0.005 13 7 no 0.076 0 0
1 4 LEU QD 207 no 0.0 0.0 0.000 0.010 0.010 4 4 no 0.153 0 0
1 5 GLU QB 244 no 55.0 97.7 0.016 0.016 0.000 1 1 no 0.042 0 0
1 5 GLU QG 202 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.051 0 0
1 8 MET QB 138 no 100.0 100.0 0.569 0.569 0.000 7 2 no 0.009 0 0
1 8 MET QG 26 no 100.0 80.5 0.046 0.057 0.011 16 3 no 0.112 0 0
1 9 GLU QB 215 no 20.0 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
1 9 GLU QG 149 no 100.0 100.0 0.963 0.963 0.000 6 1 no 0.001 0 0
1 11 LEU QD 15 no 100.0 100.0 19.942 19.949 0.006 20 7 no 0.059 0 0
1 12 ILE QG 148 no 100.0 99.7 0.662 0.664 0.002 6 1 no 0.069 0 0
1 13 ASN QB 83 no 100.0 100.0 0.464 0.464 0.000 11 4 no 0.011 0 0
1 13 ASN QD 113 no 100.0 100.0 0.203 0.203 0.000 9 4 no 0.000 0 0
1 14 VAL QG 4 no 100.0 99.9 18.263 18.281 0.018 40 12 no 0.182 0 0
1 15 PHE QB 31 no 100.0 100.0 1.271 1.271 0.000 16 8 no 0.000 0 0
1 15 PHE QD 142 no 100.0 100.0 8.505 8.505 0.000 7 4 no 0.000 0 0
1 15 PHE QE 67 no 100.0 100.0 27.338 27.339 0.001 12 6 no 0.048 0 0
1 16 HIS QB 197 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 18 HIS QB 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 19 SER QB 35 no 100.0 100.0 2.145 2.145 0.000 15 4 no 0.016 0 0
1 20 GLY QA 53 no 100.0 99.9 1.531 1.533 0.001 13 2 no 0.038 0 0
1 21 LYS QB 112 no 100.0 100.0 1.353 1.353 0.000 9 4 no 0.000 0 0
1 21 LYS QD 213 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.043 0 0
1 21 LYS QE 134 no 100.0 100.0 5.977 5.977 0.001 8 4 no 0.034 0 0
1 21 LYS QG 167 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 GLU QB 156 no 100.0 100.0 0.968 0.968 0.000 6 2 no 0.000 0 0
1 22 GLU QG 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 166 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 25 LYS QG 238 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 26 TYR QB 182 no 100.0 88.8 0.065 0.073 0.008 5 3 no 0.000 0 0
1 26 TYR QD 121 yes 100.0 100.0 13.244 13.244 0.000 9 6 no 0.063 0 0
1 26 TYR QE 196 yes 100.0 100.0 5.446 5.446 0.000 4 1 no 0.000 0 0
1 27 LYS QB 181 no 100.0 99.7 0.456 0.457 0.001 5 3 no 0.057 0 0
1 27 LYS QD 87 no 60.0 99.6 0.358 0.360 0.002 11 6 no 0.057 0 0
1 27 LYS QE 230 no 45.0 100.0 0.190 0.190 0.000 2 1 no 0.000 0 0
1 27 LYS QG 195 no 35.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
1 28 LEU QB 25 no 100.0 99.5 1.905 1.915 0.010 17 10 no 0.091 0 0
1 28 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.035 0 0
1 29 SER QB 63 no 45.0 99.9 0.334 0.335 0.000 12 2 no 0.046 0 0
1 30 LYS QB 107 no 100.0 100.0 0.023 0.023 0.000 9 3 no 0.001 0 0
1 30 LYS QD 229 no 100.0 100.0 0.405 0.405 0.000 2 1 no 0.012 0 0
1 30 LYS QG 141 no 100.0 99.6 0.005 0.005 0.000 7 4 no 0.011 0 0
1 31 LYS QB 176 no 100.0 100.0 0.408 0.408 0.000 5 1 no 0.000 0 0
1 31 LYS QD 228 no 25.0 80.1 0.028 0.035 0.007 2 1 no 0.101 0 0
1 31 LYS QG 203 no 80.0 100.0 0.004 0.004 0.000 4 3 no 0.000 0 0
1 32 GLU QB 101 no 100.0 100.0 2.475 2.475 0.000 9 1 no 0.033 0 0
1 32 GLU QG 201 no 90.0 100.0 0.150 0.150 0.000 4 2 no 0.000 0 0
1 33 LEU QB 115 no 100.0 96.7 0.326 0.338 0.011 9 5 no 0.118 0 0
1 33 LEU QD 237 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 34 LYS QB 111 no 100.0 100.0 0.846 0.846 0.000 9 4 no 0.000 0 0
1 34 LYS QD 120 no 100.0 100.0 1.205 1.206 0.001 9 6 no 0.025 0 0
1 34 LYS QG 86 no 100.0 100.0 1.163 1.163 0.000 11 6 no 0.020 0 0
1 35 GLU QB 190 no 100.0 100.0 0.865 0.865 0.000 4 0 no 0.000 0 0
1 36 LEU QB 82 no 100.0 100.0 0.781 0.781 0.000 11 4 no 0.047 0 0
1 36 LEU QD 125 no 100.0 0.0 0.000 0.059 0.059 8 2 no 0.613 0 3
1 37 LEU QB 58 no 100.0 100.0 0.295 0.295 0.000 13 7 no 0.006 0 0
1 37 LEU QD 12 no 100.0 100.0 26.378 26.381 0.003 23 13 no 0.058 0 0
1 38 GLN QB 189 no 100.0 100.0 1.074 1.074 0.000 4 0 no 0.000 0 0
1 38 GLN QG 95 no 100.0 100.0 1.463 1.463 0.000 10 5 no 0.018 0 0
1 40 GLU QB 78 no 100.0 99.9 2.140 2.141 0.001 11 3 no 0.062 0 0
1 40 GLU QG 123 no 100.0 100.0 2.996 2.996 0.000 8 1 no 0.027 0 0
1 41 LEU QB 33 no 100.0 100.0 1.606 1.606 0.000 16 10 no 0.004 0 0
1 41 LEU QD 10 no 100.0 99.9 12.246 12.255 0.009 25 12 no 0.118 0 0
1 44 PHE QB 69 no 100.0 100.0 2.791 2.791 0.000 12 9 no 0.012 0 0
1 44 PHE QD 43 no 100.0 100.0 70.755 70.756 0.001 15 10 no 0.056 0 0
1 45 LEU QB 47 no 100.0 100.0 1.608 1.609 0.000 14 7 no 0.015 0 0
1 45 LEU QD 14 no 100.0 100.0 6.624 6.627 0.003 21 10 no 0.052 0 0
1 46 ASP QB 145 no 100.0 100.0 0.927 0.927 0.000 6 0 no 0.000 0 0
1 48 GLN QB 93 no 100.0 99.4 0.275 0.276 0.002 10 3 no 0.048 0 0
1 48 GLN QE 155 no 100.0 100.0 2.136 2.137 0.000 6 2 no 0.019 0 0
1 48 GLN QG 57 no 100.0 100.0 2.881 2.882 0.000 13 7 no 0.028 0 0
1 49 LYS QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 175 no 100.0 100.0 2.688 2.689 0.001 5 1 no 0.032 0 0
1 51 VAL QG 77 no 100.0 100.0 7.099 7.101 0.002 11 3 no 0.032 0 0
1 52 ASP QB 103 no 100.0 100.0 0.160 0.160 0.000 9 2 no 0.004 0 0
1 54 VAL QG 19 no 100.0 100.0 4.960 4.961 0.001 18 8 no 0.040 0 0
1 55 ASP QB 211 no 100.0 99.8 0.357 0.358 0.001 3 1 no 0.040 0 0
1 56 LYS QB 137 no 100.0 100.0 1.942 1.942 0.000 7 1 no 0.002 0 0
1 57 VAL QG 37 no 100.0 100.0 15.710 15.710 0.000 15 5 no 0.018 0 0
1 58 MET QB 81 no 100.0 100.0 0.866 0.866 0.000 11 4 no 0.035 0 0
1 58 MET QG 45 no 100.0 99.9 1.013 1.013 0.001 14 5 no 0.035 0 0
1 59 LYS QB 179 no 100.0 99.7 1.177 1.180 0.003 5 2 no 0.089 0 0
1 59 LYS QD 210 no 100.0 99.6 0.770 0.773 0.003 3 1 no 0.099 0 0
1 59 LYS QG 163 no 100.0 99.6 0.075 0.075 0.000 6 3 no 0.030 0 0
1 60 GLU QB 188 no 45.0 99.6 0.013 0.013 0.000 4 0 no 0.014 0 0
1 60 GLU QG 187 no 55.0 100.0 0.657 0.657 0.000 4 0 no 0.018 0 0
1 61 LEU QB 23 no 100.0 100.0 1.060 1.060 0.000 17 8 no 0.011 0 0
1 61 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.028 0 0
1 63 GLU QB 129 no 100.0 100.0 2.867 2.867 0.000 8 3 no 0.025 0 0
1 63 GLU QG 162 no 100.0 99.7 2.140 2.147 0.007 6 3 no 0.102 0 0
1 64 ASN QB 106 no 100.0 99.4 1.079 1.085 0.006 9 3 no 0.102 0 0
1 64 ASN QD 227 no 40.0 100.0 0.032 0.032 0.000 2 1 no 0.000 0 0
1 65 GLY QA 171 no 100.0 100.0 0.286 0.286 0.000 5 0 no 0.000 0 0
1 67 GLY QA 99 no 100.0 100.0 0.140 0.140 0.000 9 0 no 0.012 0 0
1 68 GLU QG 236 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.033 0 0
1 69 VAL QG 2 no 100.0 100.0 51.607 51.611 0.004 43 18 no 0.076 0 0
1 70 ASP QB 143 no 60.0 99.9 0.965 0.966 0.001 7 5 no 0.057 0 0
1 71 PHE QB 235 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 PHE QD 133 no 100.0 100.0 7.258 7.259 0.000 8 4 no 0.036 0 0
1 71 PHE QE 39 no 100.0 100.0 26.590 26.591 0.001 15 7 no 0.031 0 0
1 72 GLN QB 128 no 100.0 100.0 0.525 0.525 0.000 8 3 no 0.000 0 0
1 72 GLN QE 206 no 100.0 73.2 0.008 0.011 0.003 4 4 no 0.058 0 0
1 72 GLN QG 89 no 100.0 90.6 0.018 0.020 0.002 11 7 no 0.038 0 0
1 73 GLU QB 161 no 100.0 99.8 0.418 0.419 0.001 6 3 no 0.043 0 0
1 74 TYR QB 61 no 100.0 100.0 3.048 3.048 0.000 13 9 no 0.017 0 0
1 74 TYR QE 119 no 85.0 86.9 1.447 1.666 0.219 9 6 no 0.849 0 9
1 75 VAL QG 6 no 100.0 99.9 25.091 25.122 0.031 39 11 no 0.179 0 0
1 76 VAL QG 29 no 100.0 100.0 13.440 13.445 0.005 16 4 no 0.081 0 0
1 77 LEU QB 49 no 100.0 100.0 2.235 2.236 0.000 14 11 no 0.028 0 0
1 77 LEU QD 42 no 100.0 99.3 9.878 9.946 0.068 15 10 no 0.711 0 3
1 78 VAL QG 17 no 100.0 99.8 5.841 5.852 0.011 18 7 no 0.113 0 0
1 81 LEU QB 200 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 LEU QD 65 no 100.0 100.0 5.122 5.122 0.000 12 5 no 0.023 0 0
1 83 VAL QG 8 no 100.0 100.0 19.424 19.433 0.009 34 15 no 0.058 0 0
1 85 CYS QB 51 no 100.0 100.0 0.412 0.412 0.000 13 1 no 0.020 0 0
1 86 ASN QB 76 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.009 0 0
1 87 ASN QB 72 no 100.0 100.0 1.252 1.252 0.000 11 2 no 0.059 0 0
1 88 PHE QB 221 no 40.0 100.0 0.133 0.133 0.000 2 0 no 0.000 0 0
1 88 PHE QE 242 no 100.0 100.0 0.391 0.391 0.000 1 0 no 0.000 0 0
1 89 PHE QD 241 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 TRP QB 170 no 100.0 100.0 0.783 0.783 0.000 5 0 no 0.000 0 0
1 91 GLU QB 92 no 100.0 99.7 1.426 1.430 0.004 10 3 no 0.082 0 0
1 91 GLU QG 154 no 80.0 100.0 1.443 1.444 0.000 6 2 no 0.030 0 0
2 3 GLU QB 174 no 25.0 99.2 0.186 0.187 0.001 5 1 no 0.055 0 0
2 4 LEU QB 56 no 100.0 99.8 2.091 2.096 0.005 13 7 no 0.075 0 0
2 4 LEU QD 205 no 100.0 0.0 0.000 0.010 0.010 4 4 no 0.153 0 0
2 5 GLU QB 243 no 55.0 97.8 0.016 0.016 0.000 1 1 no 0.040 0 0
2 5 GLU QG 199 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.049 0 0
2 8 MET QB 135 no 100.0 100.0 0.347 0.347 0.000 7 0 no 0.005 0 0
2 8 MET QG 28 no 100.0 68.6 0.024 0.035 0.011 16 4 no 0.113 0 0
2 9 GLU QB 214 no 15.0 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
2 9 GLU QG 147 no 100.0 100.0 0.965 0.965 0.000 6 1 no 0.000 0 0
2 12 ILE QG 146 no 100.0 99.7 0.660 0.663 0.002 6 1 no 0.070 0 0
2 13 ASN QB 80 no 100.0 100.0 0.462 0.462 0.000 11 4 no 0.011 0 0
2 13 ASN QD 110 no 100.0 100.0 0.202 0.202 0.000 9 4 no 0.000 0 0
2 14 VAL QG 3 no 100.0 99.9 17.592 17.609 0.018 40 11 no 0.183 0 0
2 15 PHE QB 30 no 100.0 100.0 1.270 1.270 0.000 16 8 no 0.000 0 0
2 15 PHE QD 140 no 100.0 100.0 8.498 8.498 0.000 7 4 no 0.000 0 0
2 15 PHE QE 66 no 100.0 100.0 27.342 27.344 0.001 12 6 no 0.048 0 0
2 16 HIS QB 194 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 18 HIS QB 70 no 15.0 65.4 0.001 0.002 0.001 11 1 no 0.046 0 0
2 19 SER QB 34 no 100.0 100.0 2.141 2.141 0.000 15 4 no 0.016 0 0
2 20 GLY QA 52 no 100.0 99.9 1.531 1.532 0.001 13 2 no 0.038 0 0
2 21 LYS QB 109 no 100.0 100.0 1.352 1.352 0.000 9 4 no 0.000 0 0
2 21 LYS QD 212 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.043 0 0
2 21 LYS QE 132 no 100.0 100.0 5.976 5.976 0.001 8 4 no 0.033 0 0
2 21 LYS QG 165 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 22 GLU QB 153 no 100.0 100.0 0.968 0.968 0.000 6 2 no 0.000 0 0
2 22 GLU QG 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLY QA 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
2 25 LYS QG 234 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
2 26 TYR QB 180 no 100.0 88.8 0.065 0.073 0.008 5 3 no 0.000 0 0
2 26 TYR QD 118 yes 100.0 100.0 13.242 13.243 0.000 9 6 no 0.064 0 0
2 26 TYR QE 193 yes 100.0 100.0 5.444 5.444 0.000 4 1 no 0.000 0 0
2 27 LYS QB 160 no 100.0 99.7 0.455 0.457 0.001 6 3 no 0.053 0 0
2 27 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
2 27 LYS QG 192 no 35.0 100.0 0.008 0.008 0.000 4 1 no 0.000 0 0
2 28 LEU QB 24 no 100.0 99.5 1.905 1.915 0.010 17 10 no 0.092 0 0
2 28 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 18 12 no 0.035 0 0
2 29 SER QB 62 no 45.0 99.9 0.332 0.332 0.000 12 2 no 0.036 0 0
2 30 LYS QB 105 no 100.0 100.0 0.023 0.023 0.000 9 3 no 0.003 0 0
2 30 LYS QD 226 no 100.0 100.0 0.405 0.405 0.000 2 1 no 0.012 0 0
2 30 LYS QG 139 no 100.0 99.6 0.005 0.005 0.000 7 4 no 0.011 0 0
2 31 LYS QB 173 no 100.0 100.0 0.404 0.404 0.000 5 1 no 0.000 0 0
2 31 LYS QD 218 no 20.0 78.5 0.026 0.033 0.007 2 0 no 0.101 0 0
2 31 LYS QG 198 no 55.0 89.5 0.004 0.004 0.000 4 2 no 0.028 0 0
2 32 GLU QB 100 no 100.0 100.0 2.479 2.479 0.000 9 1 no 0.034 0 0
2 33 LEU QB 114 no 100.0 96.7 0.326 0.337 0.011 9 5 no 0.118 0 0
2 33 LEU QD 233 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
2 34 LYS QB 108 no 100.0 100.0 0.846 0.846 0.000 9 4 no 0.000 0 0
2 34 LYS QD 117 no 100.0 100.0 1.205 1.206 0.001 9 6 no 0.027 0 0
2 34 LYS QG 85 no 100.0 100.0 1.164 1.164 0.000 11 6 no 0.020 0 0
2 35 GLU QB 186 no 100.0 100.0 0.865 0.865 0.000 4 0 no 0.000 0 0
2 36 LEU QB 84 no 100.0 100.0 0.783 0.783 0.000 11 5 no 0.046 0 0
2 36 LEU QD 124 no 100.0 0.0 0.000 0.058 0.058 8 2 no 0.611 0 3
2 37 LEU QB 55 no 100.0 100.0 0.295 0.295 0.000 13 7 no 0.006 0 0
2 37 LEU QD 11 no 100.0 100.0 26.379 26.382 0.003 23 13 no 0.058 0 0
2 38 GLN QB 185 no 100.0 100.0 1.073 1.073 0.000 4 0 no 0.000 0 0
2 38 GLN QG 94 no 100.0 100.0 1.463 1.463 0.000 10 5 no 0.018 0 0
2 40 GLU QB 75 no 100.0 99.9 2.142 2.143 0.001 11 3 no 0.064 0 0
2 40 GLU QG 122 no 100.0 100.0 2.996 2.996 0.000 8 1 no 0.026 0 0
2 41 LEU QB 32 no 100.0 100.0 1.606 1.606 0.000 16 10 no 0.006 0 0
2 41 LEU QD 9 no 100.0 99.9 12.251 12.260 0.009 25 12 no 0.117 0 0
2 44 PHE QB 68 no 100.0 100.0 2.791 2.791 0.000 12 9 no 0.012 0 0
2 44 PHE QD 41 no 100.0 100.0 70.742 70.743 0.001 15 10 no 0.056 0 0
2 45 LEU QB 46 no 100.0 100.0 1.610 1.610 0.000 14 7 no 0.016 0 0
2 45 LEU QD 13 no 100.0 100.0 6.625 6.628 0.003 21 10 no 0.052 0 0
2 46 ASP QB 144 no 100.0 100.0 0.927 0.927 0.000 6 0 no 0.000 0 0
2 48 GLN QB 91 no 100.0 99.4 0.275 0.277 0.002 10 3 no 0.048 0 0
2 48 GLN QE 152 no 100.0 100.0 2.135 2.136 0.000 6 2 no 0.019 0 0
2 48 GLN QG 54 no 100.0 100.0 2.882 2.882 0.000 13 7 no 0.030 0 0
2 49 LYS QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 50 ASP QB 172 no 100.0 100.0 2.687 2.688 0.001 5 1 no 0.032 0 0
2 51 VAL QG 74 no 100.0 100.0 7.100 7.102 0.002 11 3 no 0.032 0 0
2 52 ASP QB 102 no 100.0 100.0 0.160 0.160 0.000 9 2 no 0.004 0 0
2 54 VAL QG 18 no 100.0 100.0 4.958 4.960 0.001 18 8 no 0.040 0 0
2 55 ASP QB 209 no 100.0 99.8 0.357 0.358 0.001 3 1 no 0.040 0 0
2 56 LYS QB 136 no 100.0 100.0 1.942 1.942 0.000 7 1 no 0.002 0 0
2 57 VAL QG 36 no 100.0 100.0 15.711 15.711 0.000 15 5 no 0.018 0 0
2 58 MET QB 79 no 100.0 100.0 0.867 0.867 0.000 11 4 no 0.034 0 0
2 58 MET QG 44 no 100.0 99.9 1.012 1.013 0.001 14 5 no 0.034 0 0
2 59 LYS QB 178 no 100.0 99.7 1.177 1.180 0.003 5 2 no 0.090 0 0
2 59 LYS QD 208 no 100.0 99.6 0.769 0.773 0.003 3 1 no 0.099 0 0
2 59 LYS QG 159 no 100.0 99.7 0.075 0.075 0.000 6 3 no 0.030 0 0
2 60 GLU QB 184 no 45.0 99.6 0.013 0.013 0.000 4 0 no 0.014 0 0
2 60 GLU QG 183 no 55.0 100.0 0.656 0.656 0.000 4 0 no 0.018 0 0
2 61 LEU QB 22 no 100.0 100.0 1.062 1.062 0.000 17 8 no 0.011 0 0
2 61 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.028 0 0
2 63 GLU QB 127 no 100.0 100.0 2.867 2.867 0.000 8 3 no 0.024 0 0
2 63 GLU QG 158 no 100.0 99.7 2.141 2.147 0.007 6 3 no 0.102 0 0
2 64 ASN QB 104 no 100.0 99.4 1.078 1.084 0.006 9 3 no 0.102 0 0
2 64 ASN QD 225 no 40.0 100.0 0.032 0.032 0.000 2 1 no 0.000 0 0
2 65 GLY QA 169 no 100.0 100.0 0.286 0.286 0.000 5 0 no 0.000 0 0
2 67 GLY QA 98 no 100.0 100.0 0.140 0.140 0.000 9 0 no 0.012 0 0
2 68 GLU QG 232 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
2 69 VAL QG 1 no 100.0 100.0 51.598 51.601 0.004 43 18 no 0.076 0 0
2 70 ASP QB 151 no 60.0 100.0 0.886 0.886 0.000 6 2 no 0.016 0 0
2 71 PHE QB 231 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 71 PHE QD 130 no 100.0 100.0 7.261 7.261 0.000 8 4 no 0.037 0 0
2 71 PHE QE 38 no 100.0 100.0 26.583 26.584 0.001 15 7 no 0.030 0 0
2 72 GLN QB 126 no 100.0 100.0 0.526 0.526 0.000 8 3 no 0.000 0 0
2 72 GLN QE 204 no 100.0 73.0 0.008 0.011 0.003 4 4 no 0.058 0 0
2 72 GLN QG 88 no 100.0 90.7 0.018 0.020 0.002 11 7 no 0.037 0 0
2 73 GLU QB 157 no 100.0 99.8 0.417 0.418 0.001 6 3 no 0.043 0 0
2 74 TYR QB 60 no 100.0 100.0 3.048 3.048 0.000 13 9 no 0.017 0 0
2 74 TYR QE 116 no 85.0 86.9 1.445 1.663 0.218 9 6 no 0.848 0 9
2 75 VAL QG 5 no 100.0 99.9 25.025 25.057 0.031 39 10 no 0.180 0 0
2 76 VAL QG 27 no 100.0 100.0 13.439 13.444 0.005 16 4 no 0.081 0 0
2 77 LEU QB 48 no 100.0 100.0 2.235 2.236 0.000 14 11 no 0.028 0 0
2 77 LEU QD 40 no 100.0 99.3 9.880 9.948 0.069 15 10 no 0.711 0 3
2 78 VAL QG 16 no 100.0 99.8 5.844 5.855 0.011 18 7 no 0.112 0 0
2 81 LEU QD 64 no 100.0 99.9 5.175 5.178 0.003 12 3 no 0.056 0 0
2 83 VAL QG 7 no 100.0 100.0 19.428 19.437 0.009 34 15 no 0.058 0 0
2 85 CYS QB 50 no 100.0 100.0 0.412 0.412 0.000 13 1 no 0.020 0 0
2 86 ASN QB 73 no 100.0 100.0 0.000 0.000 0.000 11 3 no 0.008 0 0
2 87 ASN QB 71 no 100.0 100.0 1.251 1.252 0.000 11 2 no 0.060 0 0
2 88 PHE QB 216 no 40.0 100.0 0.132 0.132 0.000 2 0 no 0.000 0 0
2 88 PHE QE 240 no 100.0 100.0 0.391 0.391 0.000 1 0 no 0.000 0 0
2 89 PHE QD 239 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 90 TRP QB 168 no 100.0 100.0 0.782 0.782 0.000 5 0 no 0.000 0 0
2 91 GLU QB 90 no 100.0 99.7 1.426 1.430 0.004 10 3 no 0.082 0 0
2 91 GLU QG 150 no 80.0 100.0 1.443 1.443 0.000 6 2 no 0.031 0 0
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