NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
562849 |
2lvw   |
18591 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 226
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.227
_Stereo_assign_list.Total_e_high_states 134.509
_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 8 HIS QB 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 174 no 50.0 100.0 0.009 0.009 0.000 3 0 no 0.000 0 0
1 10 ASN QB 62 no 100.0 100.0 0.336 0.336 0.000 10 4 no 0.053 0 0
1 10 ASN QD 120 no 30.0 99.5 0.043 0.043 0.000 7 6 no 0.048 0 0
1 11 VAL QG 39 no 100.0 98.9 5.983 6.048 0.065 13 2 no 0.434 0 0
1 12 ILE QG 112 no 80.0 80.5 0.042 0.052 0.010 7 3 no 0.135 0 0
1 13 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 LEU QD 28 no 100.0 99.9 4.232 4.235 0.003 15 1 no 0.128 0 0
1 14 GLU QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QD 102 no 95.0 91.5 0.189 0.206 0.017 7 0 no 0.336 0 0
1 17 VAL QG 24 no 100.0 99.3 3.751 3.778 0.027 16 3 no 0.301 0 0
1 18 ARG QB 106 no 75.0 95.3 0.242 0.254 0.012 7 1 no 0.285 0 0
1 18 ARG QD 180 no 85.0 98.3 0.500 0.508 0.009 3 2 no 0.140 0 0
1 18 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 HIS QB 164 no 90.0 97.3 0.017 0.018 0.000 4 1 no 0.265 0 0
1 21 PRO QB 221 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLY QA 144 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 23 VAL QG 12 no 100.0 96.4 1.121 1.163 0.042 22 5 no 0.265 0 0
1 24 MET QB 163 no 60.0 99.3 0.025 0.025 0.000 4 1 no 0.047 0 0
1 26 HIS QB 125 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 27 VAL QG 32 no 100.0 100.0 0.586 0.586 0.000 14 1 no 0.000 0 0
1 28 CYS QB 101 no 25.0 82.1 0.008 0.010 0.002 7 0 no 0.096 0 0
1 29 GLY QA 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 50 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.067 0 0
1 30 LEU QD 14 no 95.0 99.0 1.436 1.450 0.014 21 5 no 0.311 0 0
1 31 PHE QB 74 no 90.0 58.9 0.000 0.000 0.000 9 1 no 0.040 0 0
1 31 PHE QD 215 yes 100.0 100.0 0.686 0.686 0.000 2 2 no 0.000 0 0
1 31 PHE QE 214 yes 95.0 100.0 1.599 1.600 0.000 2 2 no 0.042 0 0
1 33 ARG QB 70 no 90.0 100.0 0.025 0.025 0.000 9 0 no 0.000 0 0
1 33 ARG QD 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QG 88 no 90.0 15.7 0.001 0.004 0.004 8 0 no 0.139 0 0
1 34 ARG QB 49 no 100.0 13.2 0.000 0.003 0.002 11 2 no 0.213 0 0
1 34 ARG QG 78 no 100.0 0.0 0.000 0.001 0.001 9 2 no 0.101 0 0
1 36 PHE QB 100 no 95.0 99.8 1.773 1.776 0.003 7 0 no 0.173 0 0
1 37 ASN QB 138 no 100.0 50.0 0.002 0.004 0.002 6 4 no 0.132 0 0
1 38 VAL QG 2 no 100.0 99.8 7.365 7.376 0.011 38 15 no 0.183 0 0
1 39 GLU QB 118 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.040 0 0
1 41 ILE QG 117 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 42 LEU QB 226 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 LEU QD 8 no 95.0 84.8 2.574 3.036 0.462 25 6 yes 2.635 1 3
1 43 CYS QB 87 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 44 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 44 LEU QD 4 no 100.0 98.9 2.438 2.466 0.028 30 9 no 0.257 0 0
1 45 PRO QB 61 no 100.0 100.0 0.018 0.018 0.000 10 4 no 0.000 0 0
1 45 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.007 0 0
1 46 ILE QG 143 no 15.0 72.5 0.006 0.009 0.002 5 0 no 0.143 0 0
1 47 GLN QB 99 no 85.0 90.2 0.019 0.021 0.002 7 0 no 0.274 0 0
1 47 GLN QG 225 no 45.0 97.7 0.258 0.264 0.006 1 1 no 0.232 0 0
1 48 ASP QB 58 no 10.0 95.8 0.140 0.146 0.006 10 1 no 0.232 0 0
1 49 SER QB 69 no 45.0 98.7 0.193 0.195 0.003 9 0 no 0.130 0 0
1 50 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 SER QB 105 no 5.0 42.3 0.003 0.006 0.004 7 1 no 0.164 0 0
1 53 HIS QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ILE QG 220 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 TRP QB 182 no 100.0 70.2 0.004 0.006 0.002 3 3 no 0.045 0 0
1 56 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 56 LEU QD 26 no 55.0 11.7 0.268 2.285 2.017 16 7 no 0.049 0 0
1 57 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 57 LEU QD 6 no 100.0 99.5 8.402 8.443 0.041 28 7 no 0.241 0 0
1 58 VAL QG 22 no 100.0 99.7 4.574 4.585 0.012 16 2 no 0.202 0 0
1 59 ASN QB 34 no 65.0 93.7 0.160 0.171 0.011 14 3 no 0.179 0 0
1 59 ASN QD 134 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.139 0 0
1 60 ASP QB 129 no 95.0 98.6 0.003 0.003 0.000 6 2 no 0.185 0 0
1 61 ASP QB 92 no 100.0 20.8 0.002 0.008 0.006 8 2 no 0.231 0 0
1 63 ARG QB 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QB 56 no 100.0 100.0 0.490 0.490 0.000 10 0 no 0.048 0 0
1 64 LEU QD 18 no 100.0 91.2 0.816 0.895 0.079 19 2 no 0.468 0 0
1 65 GLU QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 158 no 5.0 10.5 0.001 0.006 0.005 4 0 no 0.132 0 0
1 66 GLN QG 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 MET QB 142 no 85.0 100.0 0.335 0.335 0.000 5 0 no 0.000 0 0
1 68 ILE QG 219 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 SER QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 173 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 GLN QE 178 no 20.0 92.3 0.048 0.053 0.004 3 1 no 0.154 0 0
1 70 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 71 ILE QG 172 no 100.0 99.1 0.029 0.029 0.000 3 0 no 0.074 0 0
1 72 ASP QB 48 no 90.0 95.3 0.309 0.325 0.015 11 2 no 0.404 0 0
1 73 LYS QB 82 no 100.0 100.0 0.002 0.002 0.000 9 4 no 0.176 0 0
1 73 LYS QD 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QE 77 no 30.0 74.6 0.031 0.042 0.011 9 2 no 0.204 0 0
1 73 LYS QG 47 no 45.0 99.2 0.568 0.573 0.005 11 2 no 0.177 0 0
1 74 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 74 LEU QD 30 no 100.0 99.2 1.320 1.330 0.010 15 3 no 0.272 0 0
1 75 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASP QB 108 no 100.0 98.8 0.002 0.002 0.000 7 2 no 0.141 0 0
1 77 VAL QG 20 no 100.0 98.6 0.909 0.922 0.013 18 1 no 0.268 0 0
1 78 VAL QG 10 no 100.0 99.8 7.445 7.458 0.014 25 8 no 0.140 0 0
1 79 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.032 0 0
1 79 LYS QG 38 no 50.0 87.5 0.044 0.050 0.006 13 2 no 0.144 0 0
1 80 VAL QG 17 no 95.0 98.8 0.842 0.852 0.010 19 2 no 0.336 0 0
1 81 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ARG QB 81 no 100.0 100.0 0.001 0.001 0.000 9 4 no 0.110 0 0
1 82 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.041 0 0
1 83 ASN QB 36 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.111 0 0
1 83 ASN QD 166 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 GLN QB 171 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 SER QB 55 no 100.0 0.0 0.000 0.045 0.045 10 0 no 0.369 0 0
1 86 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 87 PRO QB 64 no 40.0 99.6 0.127 0.128 0.001 10 5 no 0.106 0 0
1 87 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 87 PRO QG 73 no 50.0 99.4 0.066 0.066 0.000 9 1 no 0.087 0 0
1 89 MET QB 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 MET QG 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QD 211 no 65.0 52.4 0.611 1.167 0.555 2 1 yes 1.249 1 3
1 91 ASN QB 98 no 40.0 96.0 0.057 0.059 0.002 7 0 no 0.140 0 0
1 92 LYS QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ILE QG 147 no 60.0 92.4 0.053 0.057 0.004 5 2 no 0.196 0 0
1 95 VAL QG 42 no 40.0 96.9 0.013 0.013 0.000 11 0 no 0.073 0 0
1 96 PHE QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 PHE QB 177 no 10.0 99.9 0.071 0.071 0.000 3 1 no 0.034 0 0
1 98 GLN QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 HIS QB 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 ASP QB 170 no 60.0 95.7 0.011 0.011 0.000 3 0 no 0.098 0 0
2 10 ASN QB 60 no 100.0 99.9 0.330 0.330 0.000 10 4 no 0.059 0 0
2 10 ASN QD 119 no 30.0 99.4 0.045 0.045 0.000 7 6 no 0.066 0 0
2 11 VAL QG 40 no 100.0 98.9 5.992 6.056 0.064 12 2 no 0.429 0 0
2 12 ILE QG 110 no 85.0 82.5 0.045 0.055 0.010 7 3 no 0.133 0 0
2 13 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 13 LEU QD 27 no 100.0 99.9 4.234 4.238 0.003 15 1 no 0.135 0 0
2 14 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 15 LEU QD 97 no 95.0 91.8 0.190 0.207 0.017 7 0 no 0.339 0 0
2 17 VAL QG 23 no 100.0 99.3 3.753 3.779 0.026 16 3 no 0.303 0 0
2 18 ARG QB 104 no 75.0 95.3 0.238 0.250 0.012 7 1 no 0.285 0 0
2 18 ARG QD 179 no 85.0 98.2 0.501 0.510 0.009 3 2 no 0.144 0 0
2 18 ARG QG 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 20 HIS QB 162 no 90.0 97.5 0.017 0.017 0.000 4 1 no 0.264 0 0
2 21 PRO QB 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 22 GLY QA 140 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.034 0 0
2 23 VAL QG 11 no 100.0 96.5 1.108 1.148 0.040 22 5 no 0.264 0 0
2 24 MET QB 161 no 60.0 99.2 0.027 0.027 0.000 4 1 no 0.054 0 0
2 26 HIS QB 124 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 27 VAL QG 31 no 100.0 100.0 0.588 0.588 0.000 14 1 no 0.000 0 0
2 28 CYS QB 96 no 25.0 78.8 0.007 0.009 0.002 7 0 no 0.101 0 0
2 29 GLY QA 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 LEU QB 46 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.071 0 0
2 30 LEU QD 13 no 95.0 99.1 1.448 1.462 0.014 21 5 no 0.315 0 0
2 31 PHE QB 72 no 95.0 69.9 0.000 0.000 0.000 9 1 no 0.030 0 0
2 31 PHE QD 213 yes 100.0 100.0 0.698 0.698 0.000 2 2 no 0.000 0 0
2 31 PHE QE 212 yes 95.0 100.0 1.604 1.604 0.000 2 2 no 0.042 0 0
2 33 ARG QB 68 no 90.0 100.0 0.027 0.027 0.000 9 0 no 0.000 0 0
2 33 ARG QD 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 ARG QG 85 no 10.0 0.9 0.000 0.004 0.004 8 0 no 0.153 0 0
2 34 ARG QB 45 no 100.0 12.6 0.000 0.003 0.003 11 2 no 0.227 0 0
2 34 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.094 0 0
2 36 PHE QB 95 no 95.0 99.9 1.729 1.731 0.002 7 0 no 0.158 0 0
2 37 ASN QB 137 no 100.0 50.0 0.002 0.004 0.002 6 4 no 0.137 0 0
2 38 VAL QG 1 no 100.0 99.8 7.371 7.383 0.012 38 15 no 0.174 0 0
2 39 GLU QB 115 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.030 0 0
2 41 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 42 LEU QB 224 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 42 LEU QD 7 no 95.0 85.0 2.611 3.072 0.461 25 6 yes 2.629 1 3
2 43 CYS QB 84 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.040 0 0
2 44 LEU QB 132 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 44 LEU QD 3 no 100.0 98.9 2.473 2.499 0.026 30 9 no 0.256 0 0
2 45 PRO QB 59 no 100.0 100.0 0.019 0.019 0.000 10 4 no 0.000 0 0
2 45 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.019 0 0
2 46 ILE QG 122 no 15.0 68.4 0.005 0.007 0.002 6 0 no 0.137 0 0
2 47 GLN QB 94 no 85.0 89.5 0.019 0.022 0.002 7 0 no 0.273 0 0
2 47 GLN QG 223 no 45.0 97.7 0.253 0.258 0.006 1 1 no 0.232 0 0
2 48 ASP QB 57 no 10.0 96.2 0.148 0.154 0.006 10 1 no 0.232 0 0
2 49 SER QB 67 no 35.0 98.8 0.198 0.200 0.003 9 0 no 0.134 0 0
2 50 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 SER QB 103 no 5.0 41.4 0.003 0.006 0.004 7 1 no 0.164 0 0
2 53 HIS QB 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 54 ILE QG 217 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 55 TRP QB 181 no 100.0 69.0 0.004 0.006 0.002 3 3 no 0.047 0 0
2 56 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 56 LEU QD 25 no 55.0 11.6 0.268 2.302 2.034 16 7 no 0.050 0 0
2 57 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 57 LEU QD 5 no 100.0 99.5 8.423 8.464 0.041 28 7 no 0.236 0 0
2 58 VAL QG 21 no 100.0 99.8 5.289 5.301 0.011 17 2 no 0.193 0 0
2 59 ASN QB 33 no 60.0 93.4 0.181 0.194 0.013 14 3 no 0.221 0 0
2 59 ASN QD 131 no 100.0 100.0 0.001 0.001 0.000 6 3 no 0.107 0 0
2 60 ASP QB 127 no 100.0 100.0 0.003 0.003 0.000 6 2 no 0.180 0 0
2 61 ASP QB 90 no 100.0 22.7 0.002 0.008 0.006 8 2 no 0.222 0 0
2 63 ARG QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 LEU QB 54 no 100.0 100.0 0.491 0.491 0.000 10 0 no 0.034 0 0
2 64 LEU QD 16 no 100.0 91.2 0.816 0.895 0.079 19 2 no 0.443 0 0
2 65 GLU QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 GLU QG 152 no 5.0 15.3 0.001 0.006 0.005 4 0 no 0.128 0 0
2 66 GLN QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 MET QB 139 no 85.0 100.0 0.334 0.334 0.000 5 0 no 0.000 0 0
2 68 ILE QG 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 69 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 70 GLN QB 169 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 70 GLN QE 176 no 15.0 91.4 0.040 0.044 0.004 3 1 no 0.146 0 0
2 70 GLN QG 89 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 71 ILE QG 168 no 100.0 98.9 0.029 0.029 0.000 3 0 no 0.081 0 0
2 72 ASP QB 44 no 90.0 95.4 0.303 0.318 0.015 11 2 no 0.393 0 0
2 73 LYS QB 80 no 100.0 100.0 0.002 0.002 0.000 9 4 no 0.175 0 0
2 73 LYS QD 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 73 LYS QE 75 no 30.0 74.4 0.032 0.043 0.011 9 2 no 0.197 0 0
2 73 LYS QG 43 no 45.0 99.2 0.565 0.569 0.004 11 2 no 0.174 0 0
2 74 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 74 LEU QD 29 no 100.0 99.2 1.318 1.329 0.010 15 3 no 0.253 0 0
2 75 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 76 ASP QB 107 no 100.0 98.5 0.002 0.002 0.000 7 2 no 0.145 0 0
2 77 VAL QG 19 no 100.0 98.7 0.902 0.914 0.012 18 1 no 0.255 0 0
2 78 VAL QG 9 no 100.0 99.8 7.459 7.474 0.014 25 8 no 0.144 0 0
2 79 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
2 79 LYS QG 37 no 50.0 88.1 0.046 0.053 0.006 13 2 no 0.143 0 0
2 80 VAL QG 15 no 95.0 98.8 0.843 0.853 0.010 19 2 no 0.333 0 0
2 81 GLN QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 82 ARG QB 79 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.093 0 0
2 82 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.044 0 0
2 83 ASN QB 35 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.116 0 0
2 83 ASN QD 165 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 84 GLN QB 167 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 85 SER QB 53 no 100.0 0.0 0.000 0.043 0.043 10 0 no 0.363 0 0
2 86 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 87 PRO QB 63 no 40.0 99.4 0.126 0.127 0.001 10 5 no 0.120 0 0
2 87 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 87 PRO QG 71 no 45.0 99.0 0.062 0.063 0.001 9 1 no 0.110 0 0
2 89 MET QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 89 MET QG 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 PHE QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 PHE QD 209 no 60.0 52.9 0.622 1.176 0.554 2 1 yes 1.249 1 3
2 91 ASN QB 93 no 40.0 96.1 0.057 0.059 0.002 7 0 no 0.132 0 0
2 92 LYS QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 93 ILE QG 146 no 55.0 93.2 0.062 0.066 0.004 5 2 no 0.199 0 0
2 95 VAL QG 41 no 40.0 96.9 0.012 0.013 0.000 11 0 no 0.081 0 0
2 96 PHE QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 97 PHE QB 175 no 10.0 100.0 0.070 0.070 0.000 3 1 no 0.020 0 0
2 98 GLN QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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