NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551621 |
2luh   |
18521 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 248
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 6.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 132.695
_Stereo_assign_list.Total_e_high_states 1138.269
_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 ASN QB 186 no 100.0 0.0 0.000 0.006 0.006 3 0 no 0.102 0 0
1 4 ASN QD 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 7 ARG QB 177 no 100.0 94.2 0.605 0.642 0.037 4 0 no 0.240 0 0
1 7 ARG QG 176 no 15.0 93.9 0.089 0.095 0.006 4 0 no 0.215 0 0
1 8 VAL QG 29 no 100.0 100.0 3.153 3.153 0.000 17 10 no 0.000 0 0
1 9 VAL QG 13 no 100.0 100.0 11.703 11.703 0.000 24 8 no 0.003 0 0
1 14 ASP QB 89 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.177 0 0
1 15 PHE QB 50 no 95.0 91.5 0.121 0.132 0.011 12 2 no 0.108 0 0
1 15 PHE QD 189 no 70.0 59.1 7.910 13.392 5.482 3 3 yes 2.513 18 18
1 15 PHE QE 128 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 16 ASP QB 123 no 55.0 90.3 0.048 0.053 0.005 6 0 no 0.100 0 0
1 17 LYS QB 236 no 15.0 92.2 0.024 0.026 0.002 2 0 no 0.120 0 0
1 17 LYS QG 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 VAL QG 26 no 100.0 99.9 9.511 9.518 0.006 17 2 no 0.099 0 0
1 19 GLY QA 242 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 LEU QB 188 yes 100.0 4.6 0.232 5.053 4.820 3 3 yes 3.023 12 12
1 20 LEU QD 34 no 100.0 93.4 9.240 9.892 0.652 15 6 yes 2.530 3 3
1 21 GLY QA 65 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.051 0 0
1 22 ILE QG 175 no 30.0 100.0 0.196 0.196 0.000 4 0 no 0.000 0 0
1 23 ILE QG 174 no 100.0 17.0 0.013 0.075 0.063 4 0 no 0.251 0 0
1 24 GLY QA 49 no 100.0 99.4 0.054 0.054 0.000 12 2 no 0.023 0 0
1 25 TYR QD 47 no 100.0 100.0 27.153 27.163 0.009 12 1 no 0.102 0 0
1 25 TYR QE 15 no 100.0 100.0 55.114 55.128 0.014 24 12 no 0.128 0 0
1 26 TYR QD 133 yes 100.0 100.0 13.990 13.990 0.000 5 4 no 0.025 0 0
1 26 TYR QE 51 yes 100.0 100.0 21.838 21.843 0.004 12 3 no 0.101 0 0
1 27 LEU QD 14 no 100.0 95.8 15.020 15.682 0.663 24 10 yes 1.710 6 6
1 28 GLN QB 234 no 100.0 100.0 1.715 1.715 0.000 2 0 no 0.000 0 0
1 29 LEU QB 233 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 29 LEU QD 40 no 90.0 70.4 25.921 36.840 10.919 14 7 no 0.098 0 0
1 30 TYR QD 24 no 100.0 100.0 21.138 21.142 0.005 18 9 no 0.144 0 0
1 30 TYR QE 35 no 100.0 100.0 42.907 42.907 0.000 15 8 no 0.029 0 0
1 32 VAL QG 20 no 100.0 100.0 1.923 1.924 0.000 19 6 no 0.036 0 0
1 34 LEU QB 184 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 LEU QD 9 no 100.0 99.8 4.691 4.698 0.008 27 15 no 0.144 0 0
1 36 LEU QB 95 no 100.0 0.0 0.000 0.040 0.040 8 4 no 0.221 0 0
1 36 LEU QD 27 no 100.0 100.0 6.906 6.906 0.000 17 8 no 0.018 0 0
1 38 GLU QB 232 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.131 0 0
1 40 ASP QB 173 no 100.0 100.0 0.638 0.638 0.000 4 0 no 0.000 0 0
1 41 ARG QD 67 no 100.0 99.9 3.771 3.774 0.003 10 2 no 0.063 0 0
1 43 GLN QB 247 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.010 0 0
1 43 GLN QE 231 no 100.0 99.8 0.154 0.154 0.000 2 0 no 0.059 0 0
1 44 GLU QB 230 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.100 0 0
1 45 MET QG 246 no 85.0 99.9 1.164 1.164 0.001 1 0 no 0.085 0 0
1 48 LEU QD 23 no 100.0 100.0 3.324 3.324 0.000 18 6 no 0.019 0 0
1 52 LEU QD 18 no 100.0 100.0 12.032 12.035 0.003 23 7 no 0.065 0 0
1 53 LEU QD 76 no 95.0 8.6 0.005 0.062 0.057 9 4 no 0.262 0 0
1 54 ASP QB 172 no 40.0 83.0 0.032 0.038 0.006 4 0 no 0.096 0 0
1 59 PHE QD 38 yes 95.0 94.7 67.759 71.532 3.774 14 4 yes 3.822 9 10
1 59 PHE QE 36 yes 95.0 94.9 37.875 39.895 2.020 14 3 yes 2.557 5 7
1 60 LYS QB 61 no 100.0 74.2 4.356 5.868 1.512 11 7 no 0.107 0 0
1 60 LYS QD 180 no 100.0 100.0 0.595 0.595 0.000 4 2 no 0.000 0 0
1 60 LYS QE 122 no 100.0 99.8 1.441 1.445 0.004 6 0 no 0.081 0 0
1 60 LYS QG 58 no 100.0 59.5 1.781 2.991 1.211 12 4 no 0.120 0 0
1 62 GLU QB 88 no 100.0 99.8 2.139 2.143 0.004 8 0 no 0.107 0 0
1 63 ILE QG 99 no 100.0 0.0 0.000 0.002 0.002 7 2 no 0.107 0 0
1 64 GLY QA 185 no 100.0 100.0 0.915 0.915 0.000 3 0 no 0.025 0 0
1 65 GLY QA 44 no 100.0 99.8 1.619 1.622 0.003 13 4 no 0.059 0 0
1 66 GLU QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 67 SER QB 228 no 40.0 100.0 0.110 0.110 0.000 2 0 no 0.005 0 0
1 68 GLU QB 39 no 100.0 100.0 3.255 3.256 0.000 14 6 no 0.040 0 0
1 68 GLU QG 227 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.065 0 0
1 70 GLU QB 171 no 70.0 93.5 0.061 0.065 0.004 4 0 no 0.106 0 0
1 71 ASP QB 226 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.132 0 0
1 74 LYS QB 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 76 LEU QB 91 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.078 0 0
1 76 LEU QD 17 no 100.0 100.0 4.695 4.697 0.002 23 6 no 0.107 0 0
1 77 HIS QB 245 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 VAL QG 19 no 100.0 100.0 9.553 9.557 0.003 21 7 no 0.068 0 0
1 79 MET QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 MET QG 42 no 5.0 0.0 0.000 0.035 0.035 14 10 no 0.200 0 0
1 80 ASN QB 46 no 90.0 100.0 0.146 0.146 0.000 12 0 no 0.030 0 0
1 82 LEU QB 170 no 100.0 99.8 2.132 2.137 0.005 4 0 no 0.103 0 0
1 82 LEU QD 1 no 100.0 99.8 10.382 10.401 0.019 51 20 no 0.108 0 0
1 83 ILE QG 33 no 95.0 0.0 0.000 23.191 23.191 15 5 yes 3.798 2 2
1 84 HIS QB 64 no 100.0 100.0 0.945 0.945 0.000 10 0 no 0.035 0 0
1 86 GLN QB 223 no 90.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 86 GLN QE 72 no 100.0 100.0 0.152 0.153 0.000 9 0 no 0.017 0 0
1 87 GLU QG 187 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.007 0 0
1 88 LYS QG 244 no 5.0 100.0 0.043 0.043 0.000 1 0 no 0.000 0 0
1 90 LYS QD 169 no 100.0 100.0 0.330 0.330 0.000 4 0 no 0.000 0 0
1 90 LYS QE 131 no 100.0 99.8 2.065 2.070 0.005 5 0 no 0.106 0 0
1 90 LYS QG 121 no 100.0 99.6 1.045 1.049 0.004 6 0 no 0.090 0 0
1 91 ILE QG 98 no 100.0 100.0 3.020 3.021 0.001 7 1 no 0.047 0 0
1 92 TYR QD 43 no 100.0 100.0 8.057 8.058 0.000 13 4 no 0.027 0 0
1 92 TYR QE 102 no 100.0 100.0 7.408 7.411 0.004 7 3 no 0.093 0 0
1 93 MET QG 120 no 100.0 99.7 1.410 1.414 0.004 6 0 no 0.072 0 0
1 94 LEU QB 168 no 100.0 99.6 0.110 0.110 0.000 4 0 no 0.049 0 0
1 94 LEU QD 32 no 100.0 74.9 26.679 35.612 8.933 15 4 no 0.000 0 0
1 95 ASN QB 222 no 85.0 98.2 0.400 0.407 0.007 2 0 no 0.101 0 0
1 96 PHE QB 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PHE QD 101 no 95.0 94.2 25.814 27.393 1.579 7 3 yes 3.083 2 6
1 96 PHE QE 127 no 95.0 93.6 15.606 16.667 1.060 6 5 yes 2.420 2 3
1 98 MET QB 167 no 100.0 99.1 0.730 0.737 0.007 4 0 no 0.088 0 0
1 98 MET QG 166 no 100.0 97.3 0.994 1.021 0.028 4 0 no 0.147 0 0
1 100 LEU QD 12 no 100.0 98.1 4.068 4.147 0.079 24 7 yes 1.200 1 1
1 101 TYR QD 103 no 100.0 100.0 35.763 35.764 0.001 7 5 no 0.071 0 0
1 101 TYR QE 100 no 100.0 100.0 15.479 15.480 0.000 7 3 no 0.025 0 0
1 102 ASN QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QB 241 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 LYS QD 179 no 60.0 100.0 0.062 0.062 0.000 4 2 no 0.000 0 0
1 104 LYS QE 240 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.000 0 0
1 105 LEU QB 219 no 100.0 100.0 1.383 1.383 0.000 2 0 no 0.000 0 0
1 105 LEU QD 28 no 100.0 100.0 1.863 1.863 0.000 17 9 no 0.069 0 0
1 106 LYS QB 119 no 100.0 97.6 0.489 0.501 0.012 6 0 no 0.129 0 0
1 106 LYS QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QG 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLN QB 239 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 107 GLN QG 183 no 75.0 91.8 0.011 0.012 0.001 4 4 no 0.048 0 0
1 108 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 LEU QD 60 no 100.0 100.0 0.001 0.001 0.000 11 7 no 0.054 0 0
1 109 LYS QB 87 no 100.0 99.6 0.684 0.686 0.003 8 0 no 0.073 0 0
1 109 LYS QD 165 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.084 0 0
1 109 LYS QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ASP QB 163 no 95.0 99.9 0.345 0.346 0.000 4 0 no 0.064 0 0
1 112 PRO QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 TRP QB 45 no 100.0 100.0 0.216 0.216 0.000 13 5 no 0.000 0 0
1 114 ASP QB 73 no 100.0 98.7 3.308 3.350 0.042 9 1 no 0.158 0 0
1 115 VAL QG 16 no 100.0 100.0 13.024 13.024 0.000 24 13 no 0.004 0 0
1 116 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 117 LEU QB 117 no 100.0 100.0 0.136 0.136 0.000 6 0 no 0.000 0 0
1 117 LEU QD 4 no 100.0 100.0 14.474 14.475 0.001 34 15 no 0.048 0 0
1 118 LYS QB 71 no 100.0 94.5 0.580 0.614 0.034 10 4 no 0.202 0 0
1 118 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 118 LYS QE 116 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.096 0 0
1 118 LYS QG 63 no 95.0 12.3 0.001 0.011 0.010 10 0 no 0.126 0 0
1 119 ARG QG 238 no 95.0 100.0 0.342 0.342 0.000 2 2 no 0.000 0 0
1 121 LEU QB 66 no 100.0 98.9 1.995 2.018 0.023 10 2 no 0.127 0 0
1 121 LEU QD 10 no 100.0 94.5 5.088 5.381 0.294 25 13 no 0.645 0 1
1 122 TRP QB 86 no 100.0 95.5 0.766 0.802 0.036 8 0 no 0.211 0 0
1 123 CYS QB 74 no 100.0 99.7 0.681 0.684 0.002 9 3 no 0.086 0 0
1 124 CYS QB 48 no 100.0 99.3 1.226 1.235 0.009 12 2 no 0.103 0 0
1 125 ILE QG 130 no 100.0 100.0 1.127 1.127 0.000 5 0 no 0.023 0 0
1 126 ASP QB 126 no 100.0 98.9 1.898 1.918 0.020 6 2 no 0.178 0 0
1 127 LEU QD 2 no 100.0 87.5 7.206 8.235 1.029 38 15 yes 2.736 4 4
1 128 PHE QD 30 yes 100.0 100.0 51.321 51.324 0.003 16 3 no 0.085 0 0
1 128 PHE QE 68 yes 100.0 100.0 37.562 37.564 0.002 10 3 no 0.067 0 0
1 130 CYS QB 162 no 70.0 98.6 0.235 0.239 0.003 4 0 no 0.098 0 0
1 131 ILE QG 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 LEU QD 5 no 100.0 100.0 4.852 4.852 0.000 32 14 no 0.035 0 0
1 133 HIS QB 214 no 100.0 100.0 0.248 0.248 0.000 2 0 no 0.000 0 0
1 134 LEU QD 3 no 100.0 74.5 23.461 31.475 8.014 35 8 no 0.000 0 0
1 135 TRP QB 37 no 100.0 87.9 0.419 0.476 0.058 14 4 no 0.244 0 0
1 136 LYS QB 94 no 100.0 100.0 0.112 0.112 0.000 8 4 no 0.004 0 0
1 136 LYS QE 182 no 70.0 100.0 0.204 0.204 0.000 4 4 no 0.004 0 0
1 136 LYS QG 85 no 80.0 98.9 0.207 0.210 0.002 8 0 no 0.116 0 0
1 138 ASN QB 41 no 100.0 99.3 0.195 0.197 0.001 14 8 no 0.063 0 0
1 138 ASN QD 57 no 100.0 99.9 1.118 1.119 0.001 12 4 no 0.063 0 0
1 140 SER QB 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 GLU QB 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ASN QD 161 no 65.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 146 SER QB 160 no 80.0 100.0 1.280 1.280 0.000 4 0 no 0.010 0 0
1 147 LEU QB 56 no 100.0 97.6 0.918 0.940 0.022 12 4 no 0.128 0 0
1 147 LEU QD 8 no 100.0 34.7 13.736 39.591 25.855 27 8 no 0.012 0 0
1 148 GLN QB 211 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 148 GLN QE 93 no 100.0 100.0 0.917 0.917 0.000 8 4 no 0.035 0 0
1 148 GLN QG 22 no 100.0 99.9 0.623 0.623 0.000 18 4 no 0.027 0 0
1 149 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 149 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 150 ARG QB 210 no 100.0 100.0 1.171 1.171 0.000 2 0 no 0.000 0 0
1 152 LYS QB 84 no 100.0 98.7 0.710 0.720 0.010 8 0 no 0.128 0 0
1 152 LYS QD 157 no 95.0 97.3 0.102 0.104 0.003 4 0 no 0.067 0 0
1 152 LYS QE 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 LYS QG 156 no 100.0 99.9 0.631 0.631 0.001 4 0 no 0.044 0 0
1 153 TYR QB 75 no 100.0 99.8 0.215 0.215 0.001 9 4 no 0.096 0 0
1 153 TYR QD 55 no 100.0 100.0 25.749 25.755 0.006 12 4 no 0.114 0 0
1 153 TYR QE 132 no 100.0 100.0 14.442 14.442 0.000 5 4 no 0.000 0 0
1 154 CYS QB 178 no 100.0 100.0 1.592 1.592 0.000 4 2 no 0.030 0 0
1 155 LYS QB 83 no 100.0 100.0 0.336 0.336 0.000 8 0 no 0.000 0 0
1 155 LYS QD 115 no 100.0 99.5 1.004 1.009 0.005 6 0 no 0.100 0 0
1 155 LYS QE 208 no 100.0 100.0 0.301 0.301 0.000 2 0 no 0.000 0 0
1 155 LYS QG 82 no 100.0 98.3 0.736 0.749 0.013 8 0 no 0.133 0 0
1 156 ILE QG 155 no 20.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 157 TYR QB 125 no 100.0 100.0 1.223 1.223 0.000 6 2 no 0.000 0 0
1 157 TYR QD 21 yes 95.0 94.7 57.084 60.271 3.187 19 7 yes 3.597 8 13
1 157 TYR QE 54 yes 95.0 95.3 43.066 45.194 2.128 12 4 yes 3.906 7 7
1 158 LEU QB 53 no 100.0 98.3 1.034 1.051 0.018 12 4 no 0.186 0 0
1 158 LEU QD 6 no 100.0 100.0 4.464 4.464 0.000 31 11 no 0.020 0 0
1 160 LYS QB 114 no 100.0 99.7 0.522 0.523 0.001 6 0 no 0.055 0 0
1 161 LEU QB 81 no 100.0 100.0 1.013 1.013 0.000 8 0 no 0.000 0 0
1 161 LEU QD 7 no 100.0 69.7 16.666 23.901 7.236 30 13 yes 2.796 2 2
1 163 LYS QB 80 no 100.0 99.6 2.934 2.947 0.012 8 0 no 0.126 0 0
1 163 LYS QD 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 163 LYS QE 207 no 85.0 98.5 0.734 0.745 0.011 2 0 no 0.151 0 0
1 163 LYS QG 153 no 40.0 99.4 0.042 0.042 0.000 4 0 no 0.035 0 0
1 164 GLY QA 152 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 165 GLU QB 113 no 100.0 92.1 0.117 0.127 0.010 6 0 no 0.102 0 0
1 166 ILE QG 11 no 100.0 6.2 1.183 19.222 18.039 24 6 yes 2.577 4 4
1 167 GLY QA 59 no 100.0 0.0 0.000 0.002 0.002 11 2 no 0.072 0 0
2 1 ILE QG 243 no 100.0 100.0 0.050 0.050 0.000 1 0 no 0.269 0 0
2 2 ASN QB 124 no 100.0 0.0 0.000 0.012 0.012 6 1 no 0.114 0 0
2 2 ASN QD 248 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 3 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 5 LYS QB 206 no 100.0 100.0 0.505 0.505 0.000 2 0 no 0.000 0 0
2 6 LEU QB 150 no 100.0 100.0 0.030 0.030 0.000 4 0 no 0.219 0 0
2 6 LEU QD 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 GLN QB 205 no 70.0 99.9 1.309 1.311 0.001 2 0 no 0.086 0 0
2 7 GLN QE 112 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.223 0 0
2 14 LEU QB 148 no 100.0 98.6 0.545 0.552 0.007 4 0 no 0.099 0 0
2 14 LEU QD 97 no 60.0 99.2 0.048 0.049 0.000 7 0 no 0.047 0 0
2 16 LEU QB 204 no 90.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
2 16 LEU QD 69 no 0.0 0.0 0.000 0.003 0.003 10 4 no 0.096 0 0
2 17 ILE QG 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 GLN QB 202 no 100.0 100.0 1.069 1.069 0.000 2 0 no 0.024 0 0
2 19 GLN QE 31 no 100.0 99.8 2.203 2.206 0.003 16 8 no 0.069 0 0
2 19 GLN QG 181 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 20 GLY QA 52 no 100.0 100.0 4.546 4.548 0.002 12 4 no 0.079 0 0
2 21 ASP QB 147 no 100.0 99.9 0.360 0.360 0.000 4 0 no 0.039 0 0
2 22 GLU QB 146 no 100.0 100.0 0.190 0.190 0.000 4 0 no 0.006 0 0
2 22 GLU QG 201 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 23 LEU QB 92 no 100.0 100.0 0.273 0.273 0.000 8 4 no 0.021 0 0
2 23 LEU QD 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 24 GLN QB 110 no 100.0 99.4 2.255 2.268 0.013 6 0 no 0.166 0 0
2 24 GLN QE 109 no 100.0 99.7 0.823 0.825 0.002 6 0 no 0.068 0 0
2 24 GLN QG 200 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.086 0 0
2 25 GLU QB 108 no 100.0 94.1 0.119 0.126 0.007 6 0 no 0.115 0 0
2 26 VAL QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 LEU QB 144 no 100.0 100.0 0.999 0.999 0.000 4 0 no 0.018 0 0
2 27 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 MET QB 199 no 100.0 100.0 2.068 2.068 0.000 2 0 no 0.011 0 0
2 29 MET QG 142 no 100.0 100.0 0.988 0.988 0.000 4 0 no 0.037 0 0
2 30 ASN QB 107 no 100.0 99.8 0.133 0.134 0.000 6 0 no 0.071 0 0
2 30 ASN QD 141 no 100.0 100.0 0.509 0.509 0.000 4 0 no 0.000 0 0
2 31 ASN QD 198 no 75.0 99.8 0.540 0.542 0.001 2 0 no 0.081 0 0
2 32 ASN QB 140 no 100.0 83.9 0.058 0.069 0.011 4 0 no 0.109 0 0
2 32 ASN QD 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 GLU QB 62 no 100.0 100.0 1.003 1.003 0.000 10 0 no 0.000 0 0
2 35 GLU QG 196 no 100.0 97.7 0.054 0.055 0.001 2 0 no 0.160 0 0
2 36 LEU QD 106 no 90.0 97.6 0.114 0.117 0.003 6 0 no 0.074 0 0
2 37 ASP QB 195 no 80.0 98.1 0.381 0.388 0.008 2 0 no 0.098 0 0
2 38 ASP QB 139 no 80.0 94.8 0.227 0.239 0.012 4 0 no 0.242 0 0
2 39 ILE QG 105 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.117 0 0
2 41 ASP QB 138 no 100.0 99.7 0.902 0.905 0.003 4 0 no 0.082 0 0
2 44 LEU QB 194 no 100.0 100.0 0.380 0.380 0.000 2 0 no 0.000 0 0
2 44 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 45 ASP QB 137 no 100.0 99.9 1.129 1.130 0.001 4 0 no 0.045 0 0
2 47 GLU QB 136 no 100.0 100.0 0.840 0.840 0.000 4 0 no 0.000 0 0
2 48 LEU QB 135 no 95.0 96.1 0.120 0.125 0.005 4 0 no 0.103 0 0
2 48 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 49 ASP QB 78 no 100.0 99.4 1.667 1.676 0.009 8 0 no 0.100 0 0
2 51 LEU QB 193 no 60.0 100.0 0.139 0.139 0.000 2 0 no 0.000 0 0
2 51 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 53 GLN QB 192 no 90.0 100.0 1.177 1.177 0.000 2 0 no 0.026 0 0
2 53 GLN QE 129 no 100.0 100.0 1.419 1.419 0.000 5 0 no 0.021 0 0
2 56 PHE QB 96 no 100.0 99.8 2.734 2.740 0.006 7 0 no 0.140 0 0
2 56 PHE QD 191 no 45.0 100.0 0.056 0.056 0.000 2 0 no 0.000 0 0
2 56 PHE QE 190 no 95.0 100.0 0.184 0.184 0.000 2 0 no 0.000 0 0
2 58 LEU QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 59 PRO QD 25 no 100.0 99.1 0.682 0.689 0.007 17 0 no 0.158 0 0
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