NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392946 |
1q6a   |
5824 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1q6a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 230
_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 1
_Stereo_assign_list.Total_e_low_states 1.214
_Stereo_assign_list.Total_e_high_states 359.406
_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 4 ARG QB 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 120 no 100.0 100.0 0.244 0.244 0.000 7 5 no 0.000 0 0
1 7 PRO QB 214 no 100.0 99.8 0.464 0.465 0.001 2 0 no 0.031 0 0
1 7 PRO QD 144 no 100.0 100.0 0.244 0.244 0.000 6 4 no 0.000 0 0
1 7 PRO QG 200 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 9 ASP QB 213 no 100.0 100.0 0.546 0.546 0.000 2 0 no 0.000 0 0
1 10 LYS QB 194 no 100.0 99.6 0.302 0.303 0.001 3 0 no 0.035 0 0
1 12 LYS QG 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QB 199 no 100.0 100.0 0.008 0.008 0.000 3 1 no 0.090 0 0
1 14 LEU QB 138 no 100.0 99.8 2.172 2.177 0.005 6 1 no 0.073 0 0
1 14 LEU QD 12 no 100.0 99.4 10.344 10.403 0.059 30 10 no 0.147 0 0
1 15 ASP QB 152 no 100.0 100.0 0.840 0.840 0.000 5 0 no 0.001 0 0
1 17 LEU QB 66 no 100.0 100.0 0.482 0.482 0.000 11 4 no 0.000 0 0
1 17 LEU QD 2 no 100.0 99.6 12.667 12.720 0.053 38 12 no 0.172 0 0
1 20 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 TYR QB 87 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.081 0 0
1 21 TYR QD 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ARG QB 108 no 100.0 100.0 0.878 0.878 0.000 7 0 no 0.000 0 0
1 22 ARG QG 114 no 100.0 96.0 0.247 0.257 0.010 7 1 no 0.101 0 0
1 24 ILE QG 77 no 100.0 93.9 0.625 0.666 0.040 9 1 no 0.147 0 0
1 25 VAL QG 10 no 100.0 100.0 8.408 8.408 0.000 30 5 no 0.000 0 0
1 26 LEU QB 86 no 100.0 0.8 0.000 0.008 0.008 8 0 no 0.089 0 0
1 26 LEU QD 38 no 100.0 100.0 1.348 1.348 0.000 14 4 no 0.015 0 0
1 27 GLU QB 99 no 100.0 97.0 0.511 0.527 0.016 8 2 no 0.126 0 0
1 27 GLU QG 71 no 100.0 99.8 0.101 0.101 0.000 10 3 no 0.015 0 0
1 28 TYR QB 44 no 100.0 100.0 0.036 0.036 0.000 13 4 no 0.000 0 0
1 29 PHE QB 186 no 100.0 0.0 0.000 0.005 0.005 4 1 no 0.074 0 0
1 30 ASN QB 65 no 100.0 97.8 0.132 0.135 0.003 11 4 no 0.039 0 0
1 30 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 ASP QB 179 no 100.0 100.0 0.911 0.911 0.000 4 0 no 0.000 0 0
1 34 LYS QB 224 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 LYS QG 178 no 100.0 100.0 0.758 0.758 0.000 4 0 no 0.000 0 0
1 35 VAL QG 6 no 100.0 99.8 2.574 2.580 0.006 34 13 no 0.078 0 0
1 36 ASN QB 164 no 100.0 0.0 0.000 0.006 0.006 5 3 no 0.078 0 0
1 38 ARG QB 80 no 100.0 98.7 0.343 0.347 0.004 9 2 no 0.066 0 0
1 38 ARG QD 54 no 100.0 8.4 0.002 0.028 0.026 11 1 no 0.151 0 0
1 39 ILE QG 48 no 100.0 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0
1 40 ASP QB 98 no 100.0 100.0 0.307 0.307 0.000 8 2 no 0.000 0 0
1 41 GLU QB 151 no 100.0 34.9 0.010 0.028 0.018 5 0 no 0.136 0 0
1 41 GLU QG 129 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.033 0 0
1 42 PHE QB 69 no 100.0 100.0 0.008 0.008 0.000 10 0 no 0.088 0 0
1 43 VAL QG 22 no 100.0 99.8 3.657 3.664 0.008 25 2 no 0.070 0 0
1 44 SER QB 193 no 100.0 99.7 2.731 2.738 0.007 3 0 no 0.086 0 0
1 45 LYS QB 46 no 100.0 100.0 1.017 1.017 0.000 12 2 no 0.000 0 0
1 45 LYS QD 97 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.027 0 0
1 45 LYS QG 89 no 100.0 100.0 0.647 0.647 0.000 8 1 no 0.000 0 0
1 50 ASP QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ILE QG 60 no 100.0 0.0 0.000 0.003 0.003 11 2 no 0.054 0 0
1 52 SER QB 107 no 100.0 100.0 1.237 1.237 0.000 7 0 no 0.000 0 0
1 53 VAL QG 3 no 100.0 99.9 14.424 14.433 0.008 37 18 no 0.057 0 0
1 55 GLN QB 43 no 100.0 99.7 1.589 1.594 0.005 13 4 no 0.060 0 0
1 55 GLN QE 216 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 VAL QG 26 no 100.0 99.9 6.754 6.759 0.004 21 3 no 0.067 0 0
1 57 LEU QB 59 no 100.0 99.7 5.330 5.345 0.014 11 2 no 0.109 0 0
1 57 LEU QD 34 no 100.0 99.4 2.987 3.004 0.017 19 9 no 0.126 0 0
1 58 GLU QB 185 no 100.0 94.0 0.078 0.083 0.005 4 1 no 0.071 0 0
1 58 GLU QG 137 no 100.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
1 59 ILE QG 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 HIS QB 30 no 100.0 98.8 1.057 1.070 0.013 20 7 no 0.108 0 0
1 61 VAL QG 28 no 100.0 99.8 12.032 12.051 0.019 21 8 no 0.100 0 0
1 62 GLU QB 82 no 100.0 94.9 0.515 0.543 0.028 9 3 no 0.137 0 0
1 62 GLU QG 62 no 100.0 91.8 0.064 0.069 0.006 11 3 no 0.056 0 0
1 63 LEU QD 14 no 100.0 100.0 5.859 5.859 0.000 27 3 no 0.000 0 0
1 64 MET QB 127 no 100.0 100.0 0.122 0.122 0.000 6 0 no 0.000 0 0
1 64 MET QG 150 no 100.0 100.0 0.159 0.159 0.000 5 0 no 0.008 0 0
1 65 ASP QB 58 no 100.0 99.7 2.057 2.062 0.005 11 2 no 0.068 0 0
1 67 PHE QB 75 no 100.0 99.6 0.919 0.923 0.004 10 6 no 0.041 0 0
1 69 LYS QG 177 no 100.0 100.0 0.451 0.451 0.000 4 0 no 0.000 0 0
1 70 GLN QE 230 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 GLN QG 113 no 100.0 100.0 0.031 0.031 0.000 7 1 no 0.000 0 0
1 71 LEU QB 96 no 100.0 99.9 2.110 2.112 0.002 8 2 no 0.045 0 0
1 71 LEU QD 20 no 100.0 99.9 16.482 16.502 0.020 26 10 no 0.125 0 0
1 72 LYS QG 192 no 100.0 100.0 0.280 0.280 0.000 3 0 no 0.000 0 0
1 73 LEU QB 211 no 100.0 98.5 0.460 0.467 0.007 2 0 no 0.083 0 0
1 73 LEU QD 160 no 100.0 99.7 3.358 3.370 0.012 5 2 no 0.106 0 0
1 74 GLU QB 191 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 74 GLU QG 36 no 100.0 97.9 1.963 2.005 0.041 15 6 no 0.154 0 0
1 75 GLY QA 223 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 ARG QB 163 no 100.0 100.0 0.030 0.030 0.000 5 3 no 0.000 0 0
1 77 SER QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 GLU QB 202 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 79 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 80 ILE QG 103 no 100.0 95.3 0.011 0.011 0.001 8 3 no 0.023 0 0
1 81 LEU QD 16 no 100.0 99.9 9.131 9.141 0.010 27 8 no 0.062 0 0
1 82 LEU QD 118 no 100.0 100.0 2.660 2.660 0.000 7 2 no 0.000 0 0
1 83 ASP QB 95 no 100.0 97.2 0.791 0.813 0.023 8 2 no 0.151 0 0
1 84 TYR QB 149 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 ARG QD 229 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 86 LEU QB 102 no 100.0 99.7 0.006 0.006 0.000 8 3 no 0.005 0 0
1 86 LEU QD 32 no 100.0 100.0 16.575 16.575 0.000 19 6 no 0.007 0 0
1 88 LEU QB 50 no 100.0 100.0 0.011 0.011 0.000 12 5 no 0.000 0 0
1 88 LEU QD 8 no 100.0 96.4 0.210 0.218 0.008 32 13 no 0.067 0 0
1 89 ILE QG 117 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 91 VAL QG 18 no 100.0 100.0 2.612 2.612 0.000 26 3 no 0.000 0 0
1 92 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 95 LEU QB 126 no 100.0 99.8 0.303 0.303 0.001 6 0 no 0.021 0 0
1 95 LEU QD 24 no 100.0 99.5 6.350 6.385 0.035 23 2 no 0.169 0 0
1 96 CYS QB 52 no 100.0 98.3 0.144 0.146 0.002 12 8 no 0.050 0 0
1 97 GLU QB 156 no 100.0 100.0 0.007 0.007 0.000 5 1 no 0.000 0 0
1 97 GLU QG 79 no 100.0 100.0 0.013 0.013 0.000 9 2 no 0.000 0 0
1 98 MET QB 135 no 100.0 99.6 0.406 0.407 0.001 6 1 no 0.038 0 0
1 98 MET QG 210 no 100.0 98.3 0.716 0.728 0.012 2 0 no 0.112 0 0
1 99 TYR QB 73 no 100.0 100.0 0.008 0.008 0.000 10 4 no 0.000 0 0
1 100 ARG QB 176 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ARG QD 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ARG QB 184 no 100.0 98.8 0.319 0.323 0.004 4 1 no 0.063 0 0
1 101 ARG QD 112 no 100.0 100.0 0.974 0.974 0.000 7 1 no 0.000 0 0
1 101 ARG QG 155 no 100.0 100.0 0.143 0.143 0.000 5 1 no 0.000 0 0
1 103 ILE QG 67 no 100.0 99.3 1.757 1.769 0.012 11 6 no 0.108 0 0
1 104 PRO QB 198 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 104 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 14 13 no 0.000 0 0
1 104 PRO QG 166 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 105 ARG QB 174 no 100.0 100.0 0.176 0.176 0.000 4 0 no 0.000 0 0
1 106 GLU QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 159 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 4 ARG QB 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 SER QB 119 no 100.0 100.0 0.244 0.244 0.000 7 5 no 0.000 0 0
2 7 PRO QB 208 no 100.0 99.8 0.464 0.465 0.001 2 0 no 0.031 0 0
2 7 PRO QD 142 no 100.0 100.0 0.244 0.244 0.000 6 4 no 0.000 0 0
2 7 PRO QG 197 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 9 ASP QB 207 no 100.0 100.0 0.546 0.546 0.000 2 0 no 0.000 0 0
2 10 LYS QB 190 no 100.0 99.6 0.303 0.304 0.001 3 0 no 0.035 0 0
2 12 LYS QG 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 13 LEU QB 196 no 100.0 100.0 0.008 0.008 0.000 3 1 no 0.090 0 0
2 14 LEU QB 134 no 100.0 99.8 2.174 2.179 0.005 6 1 no 0.073 0 0
2 14 LEU QD 11 no 100.0 99.4 10.345 10.404 0.059 30 10 no 0.147 0 0
2 15 ASP QB 148 no 100.0 100.0 0.839 0.839 0.000 5 0 no 0.002 0 0
2 17 LEU QB 64 no 100.0 100.0 3.283 3.283 0.000 11 4 no 0.000 0 0
2 17 LEU QD 1 no 100.0 99.6 12.669 12.722 0.053 38 12 no 0.172 0 0
2 20 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 TYR QB 85 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.080 0 0
2 21 TYR QD 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 ARG QB 106 no 100.0 100.0 0.878 0.878 0.000 7 0 no 0.000 0 0
2 22 ARG QG 111 no 100.0 96.0 0.246 0.257 0.010 7 1 no 0.101 0 0
2 24 ILE QG 76 no 100.0 93.9 0.626 0.667 0.041 9 1 no 0.146 0 0
2 25 VAL QG 9 no 100.0 100.0 8.407 8.407 0.000 30 5 no 0.000 0 0
2 26 LEU QB 84 no 100.0 0.9 0.000 0.008 0.008 8 0 no 0.089 0 0
2 26 LEU QD 37 no 100.0 100.0 1.348 1.348 0.000 14 4 no 0.015 0 0
2 27 GLU QB 94 no 100.0 97.0 0.511 0.527 0.016 8 2 no 0.126 0 0
2 27 GLU QG 70 no 100.0 99.8 0.101 0.102 0.000 10 3 no 0.015 0 0
2 28 TYR QB 42 no 100.0 100.0 0.037 0.037 0.000 13 4 no 0.000 0 0
2 29 PHE QB 183 no 100.0 0.0 0.000 0.005 0.005 4 1 no 0.073 0 0
2 30 ASN QB 63 no 100.0 97.7 0.131 0.134 0.003 11 4 no 0.039 0 0
2 30 ASN QD 141 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 32 ASP QB 172 no 100.0 100.0 0.911 0.911 0.000 4 0 no 0.000 0 0
2 34 LYS QB 219 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 LYS QG 171 no 100.0 100.0 0.759 0.759 0.000 4 0 no 0.000 0 0
2 35 VAL QG 5 no 100.0 99.8 2.575 2.581 0.006 34 13 no 0.078 0 0
2 36 ASN QB 162 no 100.0 0.0 0.000 0.006 0.006 5 3 no 0.078 0 0
2 38 ARG QB 105 no 100.0 98.7 0.343 0.348 0.004 7 0 no 0.067 0 0
2 38 ARG QD 53 no 100.0 8.4 0.002 0.028 0.026 11 1 no 0.151 0 0
2 39 ILE QG 47 no 100.0 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0
2 40 ASP QB 93 no 100.0 100.0 0.305 0.305 0.000 8 2 no 0.000 0 0
2 41 GLU QB 147 no 100.0 35.1 0.010 0.029 0.019 5 0 no 0.136 0 0
2 41 GLU QG 124 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.033 0 0
2 42 PHE QB 68 no 100.0 100.0 0.008 0.008 0.000 10 0 no 0.088 0 0
2 43 VAL QG 21 no 100.0 99.8 3.657 3.665 0.007 25 2 no 0.070 0 0
2 44 SER QB 189 no 100.0 99.7 2.734 2.741 0.007 3 0 no 0.086 0 0
2 45 LYS QB 45 no 100.0 100.0 1.016 1.016 0.000 12 2 no 0.000 0 0
2 45 LYS QD 92 no 100.0 100.0 0.001 0.001 0.000 8 2 no 0.026 0 0
2 45 LYS QG 88 no 100.0 100.0 0.648 0.648 0.000 8 1 no 0.000 0 0
2 50 ASP QB 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 ILE QG 57 no 100.0 0.0 0.000 0.003 0.003 11 2 no 0.054 0 0
2 52 SER QB 104 no 100.0 100.0 1.238 1.238 0.000 7 0 no 0.000 0 0
2 53 VAL QG 4 no 100.0 99.9 14.446 14.454 0.008 36 18 no 0.057 0 0
2 55 GLN QB 41 no 100.0 99.7 1.587 1.592 0.005 13 4 no 0.060 0 0
2 55 GLN QE 215 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 56 VAL QG 25 no 100.0 99.9 7.681 7.686 0.004 22 3 no 0.067 0 0
2 57 LEU QB 56 no 100.0 99.7 5.303 5.318 0.015 11 2 no 0.110 0 0
2 57 LEU QD 33 no 100.0 99.4 2.990 3.007 0.017 19 9 no 0.126 0 0
2 58 GLU QB 182 no 100.0 93.8 0.078 0.083 0.005 4 1 no 0.072 0 0
2 58 GLU QG 133 no 100.0 100.0 0.007 0.007 0.000 6 1 no 0.000 0 0
2 59 ILE QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 60 HIS QB 29 no 100.0 98.8 1.057 1.070 0.013 20 7 no 0.108 0 0
2 61 VAL QG 27 no 100.0 99.8 12.035 12.054 0.019 21 8 no 0.100 0 0
2 62 GLU QB 81 no 100.0 94.9 0.514 0.542 0.028 9 3 no 0.136 0 0
2 62 GLU QG 61 no 100.0 92.0 0.064 0.069 0.006 11 3 no 0.056 0 0
2 63 LEU QD 13 no 100.0 100.0 5.858 5.858 0.000 27 3 no 0.000 0 0
2 64 MET QB 122 no 100.0 100.0 0.122 0.122 0.000 6 0 no 0.000 0 0
2 64 MET QG 146 no 100.0 100.0 0.160 0.160 0.000 5 0 no 0.009 0 0
2 65 ASP QB 55 no 100.0 99.7 2.058 2.063 0.005 11 2 no 0.068 0 0
2 67 PHE QB 74 no 100.0 99.6 0.920 0.924 0.004 10 6 no 0.042 0 0
2 69 LYS QG 170 no 100.0 100.0 0.449 0.449 0.000 4 0 no 0.000 0 0
2 70 GLN QE 228 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 70 GLN QG 110 no 100.0 100.0 0.030 0.030 0.000 7 1 no 0.000 0 0
2 71 LEU QB 91 no 100.0 99.9 2.106 2.108 0.002 8 2 no 0.044 0 0
2 71 LEU QD 19 no 100.0 99.9 16.479 16.499 0.020 26 10 no 0.124 0 0
2 72 LYS QG 188 no 100.0 100.0 0.280 0.280 0.000 3 0 no 0.000 0 0
2 73 LEU QB 205 no 100.0 98.5 0.459 0.466 0.007 2 0 no 0.083 0 0
2 73 LEU QD 158 no 100.0 99.7 3.358 3.370 0.012 5 2 no 0.106 0 0
2 74 GLU QB 187 no 100.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
2 74 GLU QG 35 no 100.0 97.9 1.963 2.004 0.041 15 6 no 0.155 0 0
2 75 GLY QA 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 76 ARG QB 161 no 100.0 100.0 0.030 0.030 0.000 5 3 no 0.000 0 0
2 77 SER QB 217 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 78 GLU QB 201 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
2 79 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 80 ILE QG 101 no 100.0 95.6 0.011 0.011 0.000 8 3 no 0.022 0 0
2 81 LEU QD 15 no 100.0 99.9 9.131 9.140 0.009 27 8 no 0.062 0 0
2 82 LEU QD 116 no 100.0 100.0 2.660 2.660 0.000 7 2 no 0.000 0 0
2 83 ASP QB 90 no 100.0 97.2 0.791 0.814 0.023 8 2 no 0.152 0 0
2 84 TYR QB 145 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 85 ARG QD 227 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 86 LEU QB 100 no 100.0 99.8 0.006 0.006 0.000 8 3 no 0.004 0 0
2 86 LEU QD 31 no 100.0 100.0 16.678 16.678 0.000 19 6 no 0.007 0 0
2 88 LEU QB 49 no 100.0 100.0 0.011 0.011 0.000 12 5 no 0.000 0 0
2 88 LEU QD 7 no 100.0 95.9 0.209 0.218 0.009 32 13 no 0.071 0 0
2 89 ILE QG 115 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
2 91 VAL QG 17 no 100.0 100.0 2.613 2.613 0.000 26 3 no 0.000 0 0
2 92 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 95 LEU QB 121 no 100.0 99.9 0.299 0.299 0.000 6 0 no 0.013 0 0
2 95 LEU QD 23 no 100.0 99.4 6.354 6.389 0.035 23 2 no 0.170 0 0
2 96 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 97 GLU QB 154 no 100.0 100.0 0.006 0.006 0.000 5 1 no 0.000 0 0
2 97 GLU QG 78 no 100.0 100.0 0.013 0.013 0.000 9 2 no 0.000 0 0
2 98 MET QB 131 no 100.0 99.7 0.404 0.405 0.001 6 1 no 0.037 0 0
2 98 MET QG 204 no 100.0 98.3 0.716 0.728 0.013 2 0 no 0.112 0 0
2 99 TYR QB 72 no 100.0 100.0 0.008 0.008 0.000 10 4 no 0.000 0 0
2 100 ARG QB 169 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 100 ARG QD 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 101 ARG QB 181 no 100.0 98.8 0.319 0.323 0.004 4 1 no 0.063 0 0
2 101 ARG QD 109 no 100.0 100.0 0.973 0.973 0.000 7 1 no 0.000 0 0
2 101 ARG QG 153 no 100.0 100.0 0.143 0.143 0.000 5 1 no 0.000 0 0
2 103 ILE QG 83 no 100.0 99.3 1.758 1.770 0.012 9 6 no 0.108 0 0
2 104 PRO QB 195 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 104 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 14 13 no 0.000 0 0
2 104 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
2 105 ARG QB 167 no 100.0 100.0 0.176 0.176 0.000 4 0 no 0.000 0 0
2 106 GLU QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 107 VAL QG 157 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
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