NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627513 |
5nmy   |
34121 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5nmy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 225
_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 15
_Stereo_assign_list.Total_e_low_states 0.212
_Stereo_assign_list.Total_e_high_states 141.340
_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 5 HIS QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 6 SER QB 114 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 8 GLN QE 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 28 no 100.0 100.0 2.032 2.032 0.000 15 4 no 0.026 0 0
1 10 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.048 0 0
1 11 ASN QB 162 no 93.3 0.0 0.000 0.001 0.001 4 0 no 0.083 0 0
1 11 ASN QD 82 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.125 0 0
1 12 ASN QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 TYR QB 60 no 100.0 99.9 0.446 0.447 0.000 10 0 no 0.046 0 0
1 14 LYS QG 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 15 LYS QG 160 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 16 GLY QA 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 TYR QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 67 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.082 0 0
1 19 TYR QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 PRO QD 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 168 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.069 0 0
1 23 PRO QD 167 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.069 0 0
1 24 LEU QB 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLY QA 158 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 30 MET QG 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 33 GLY QA 97 no 100.0 100.0 1.798 1.798 0.000 7 0 no 0.043 0 0
1 34 VAL QG 36 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.140 0 0
1 35 ASP QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 36 PHE QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PHE QB 81 no 100.0 100.0 3.444 3.445 0.001 8 0 no 0.059 0 0
1 38 MET QB 42 no 100.0 100.0 1.554 1.554 0.000 12 0 no 0.032 0 0
1 38 MET QG 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 155 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 40 ILE QG 39 no 100.0 100.0 0.702 0.702 0.000 13 4 no 0.039 0 0
1 41 GLY QA 68 no 100.0 100.0 1.164 1.164 0.000 10 6 no 0.038 0 0
1 43 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QD 96 no 100.0 100.0 1.158 1.158 0.000 7 0 no 0.018 0 0
1 43 PRO QG 124 no 100.0 100.0 1.548 1.548 0.000 5 0 no 0.015 0 0
1 44 VAL QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 38 no 100.0 100.0 1.824 1.824 0.000 13 4 no 0.030 0 0
1 45 LYS QG 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ILE QG 21 no 100.0 99.9 1.835 1.836 0.001 16 0 no 0.058 0 0
1 48 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 49 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.073 0 0
1 50 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.055 0 0
1 51 LYS QB 214 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 24 no 100.0 99.9 1.395 1.397 0.002 15 0 no 0.096 0 0
1 52 ILE QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 53 VAL QG 113 no 93.3 0.0 0.000 0.001 0.001 6 0 no 0.087 0 0
1 54 GLU QB 55 no 100.0 99.9 1.794 1.795 0.002 11 2 no 0.072 0 0
1 54 GLU QG 212 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.098 0 0
1 56 GLY QA 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 TRP QB 152 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.281 0 0
1 58 SER QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASN QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 TYR QB 208 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 65 GLN QB 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 65 GLN QG 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 32 no 100.0 100.0 1.069 1.069 0.000 14 0 no 0.038 0 0
1 67 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 68 LEU QD 15 no 100.0 0.0 0.000 0.006 0.006 18 4 no 0.129 0 0
1 69 ILE QG 95 no 100.0 100.0 2.659 2.660 0.001 7 0 no 0.047 0 0
1 70 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 GLU QG 45 no 100.0 100.0 0.573 0.573 0.000 12 2 no 0.046 0 0
1 71 ASN QD 90 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.035 0 0
1 73 GLY QA 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 74 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 75 HIS QB 123 no 100.0 100.0 0.871 0.871 0.000 5 0 no 0.010 0 0
1 76 ARG QB 109 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 76 ARG QD 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 76 ARG QG 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 77 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.013 0 0
1 78 TRP QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 TYR QB 26 no 100.0 100.0 0.768 0.768 0.000 15 2 no 0.000 0 0
1 80 MET QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 HIS QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.040 0 0
1 84 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 86 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 86 ASN QD 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 VAL QG 13 no 100.0 100.0 5.160 5.160 0.000 18 2 no 0.019 0 0
1 88 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 90 GLY QA 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASP QB 106 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 92 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 VAL QG 64 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.063 0 0
1 94 LYS QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 96 GLY QA 99 no 100.0 99.9 2.067 2.069 0.002 7 4 no 0.081 0 0
1 97 GLN QE 35 no 100.0 100.0 2.347 2.347 0.001 14 4 no 0.063 0 0
1 97 GLN QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ILE QG 94 no 100.0 100.0 2.132 2.132 0.000 7 0 no 0.017 0 0
1 100 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.039 0 0
1 101 TRP QB 10 no 100.0 100.0 3.274 3.275 0.001 19 4 no 0.079 0 0
1 102 SER QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 111 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 HIS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 113 LEU QD 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 114 HIS QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 PHE QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 MET QB 30 no 100.0 100.0 2.156 2.156 0.000 14 0 no 0.024 0 0
1 118 MET QG 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 17 no 100.0 0.0 0.000 0.010 0.010 18 8 no 0.126 0 0
1 120 ASN QB 86 no 100.0 99.9 1.417 1.418 0.002 8 2 no 0.089 0 0
1 120 ASN QD 121 no 0.0 0.0 0.000 0.000 0.000 6 6 no 0.044 0 0
1 121 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 123 SER QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLN QE 166 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 130 PRO QD 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 PRO QG 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 131 MET QB 57 no 100.0 100.0 0.369 0.369 0.000 11 4 no 0.028 0 0
1 131 MET QG 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 132 PRO QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 PHE QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 134 LEU QB 34 no 100.0 100.0 1.813 1.813 0.000 14 4 no 0.000 0 0
1 134 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 22 4 no 0.034 0 0
1 135 LYS QG 78 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.112 0 0
1 138 GLY QA 77 no 100.0 99.8 1.412 1.415 0.003 8 0 no 0.088 0 0
1 139 TYR QB 76 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 140 GLY QA 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 141 LYS QE 75 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0
1 146 VAL QG 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 PRO QD 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 150 PRO QD 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 153 GLY QA 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 154 TRP QB 84 no 100.0 100.0 4.346 4.347 0.001 8 1 no 0.066 0 0
1 155 LYS QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 157 ASN QB 137 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 157 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 158 LYS QB 135 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 158 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 159 TYR QB 83 no 100.0 99.8 1.388 1.390 0.002 8 1 no 0.110 0 0
1 160 GLY QA 98 no 100.0 100.0 1.056 1.057 0.000 7 1 no 0.036 0 0
1 162 LEU QB 50 no 100.0 100.0 2.387 2.387 0.001 12 6 no 0.073 0 0
1 162 LEU QD 85 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.028 0 0
1 163 TYR QB 63 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.072 0 0
1 164 LYS QB 25 no 100.0 99.9 3.477 3.480 0.003 15 2 no 0.078 0 0
1 164 LYS QD 225 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.024 0 0
1 164 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 165 SER QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 GLU QB 132 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 166 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 167 SER QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 PHE QB 12 no 100.0 100.0 1.637 1.637 0.000 18 1 no 0.000 0 0
1 172 PRO QB 43 no 100.0 99.6 4.190 4.206 0.016 12 1 no 0.250 0 0
1 172 PRO QD 5 no 100.0 99.9 5.276 5.280 0.005 24 1 no 0.102 0 0
1 172 PRO QG 20 no 100.0 99.9 6.134 6.138 0.004 16 0 no 0.184 0 0
1 173 ASN QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 173 ASN QD 115 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.049 0 0
1 175 ASP QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 176 ILE QG 69 no 100.0 100.0 1.653 1.653 0.000 9 0 no 0.020 0 0
1 177 ILE QG 131 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.071 0 0
1 179 ARG QB 74 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.085 0 0
1 179 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 179 ARG QG 29 no 100.0 99.9 2.005 2.006 0.001 14 0 no 0.064 0 0
1 182 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 183 PRO QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 183 PRO QD 165 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 184 PHE QB 104 no 100.0 100.0 1.349 1.349 0.000 6 0 no 0.007 0 0
1 185 ARG QD 73 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.144 0 0
1 185 ARG QG 181 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 186 SER QB 180 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 187 MET QB 164 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.053 0 0
1 187 MET QG 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 PRO QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.053 0 0
1 189 GLN QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 189 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.012 0 0
1 190 SER QB 59 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.065 0 0
1 192 VAL QG 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 193 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 194 LYS QB 72 no 100.0 100.0 4.262 4.263 0.001 8 0 no 0.053 0 0
1 196 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 197 GLN QG 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 200 HIS QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 201 TYR QB 6 no 100.0 99.9 2.047 2.049 0.001 23 6 no 0.055 0 0
1 202 ASP QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 203 GLU QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 205 MET QB 27 no 100.0 100.0 0.950 0.950 0.000 15 4 no 0.009 0 0
1 205 MET QG 18 no 100.0 100.0 1.684 1.685 0.000 17 0 no 0.038 0 0
1 206 LYS QB 16 no 100.0 99.9 2.489 2.492 0.003 18 5 no 0.201 0 0
1 206 LYS QD 62 no 100.0 100.0 0.345 0.345 0.000 10 2 no 0.000 0 0
1 206 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 206 LYS QG 14 no 100.0 99.9 0.830 0.830 0.000 18 4 no 0.032 0 0
1 207 GLN QB 61 no 100.0 100.0 0.702 0.702 0.000 10 2 no 0.000 0 0
1 207 GLN QE 44 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.069 0 0
1 207 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 208 ASP QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 210 HIS QB 22 no 100.0 100.0 2.058 2.058 0.000 16 4 no 0.000 0 0
1 211 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 212 TRP QB 19 no 100.0 100.0 1.989 1.989 0.000 17 2 no 0.001 0 0
1 213 VAL QG 2 no 100.0 0.0 0.000 0.012 0.012 28 8 no 0.138 0 0
1 214 GLY QA 58 no 100.0 99.8 2.232 2.235 0.004 10 0 no 0.167 0 0
1 215 TYR QB 54 no 100.0 100.0 2.427 2.427 0.000 11 2 no 0.000 0 0
1 217 GLY QA 70 no 100.0 99.9 0.752 0.752 0.000 8 0 no 0.043 0 0
1 220 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 221 GLN QB 171 no 100.0 100.0 0.375 0.375 0.000 2 0 no 0.000 0 0
1 221 GLN QE 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 221 GLN QG 170 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 222 ARG QB 102 no 100.0 100.0 2.589 2.590 0.000 6 0 no 0.052 0 0
1 222 ARG QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 222 ARG QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 225 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.020 0 0
1 225 LEU QD 1 no 100.0 100.0 18.579 18.580 0.000 30 4 no 0.018 0 0
1 226 PRO QB 9 no 100.0 99.6 0.612 0.615 0.003 19 4 no 0.068 0 0
1 226 PRO QD 4 no 100.0 99.9 1.021 1.022 0.001 25 6 no 0.041 0 0
1 226 PRO QG 53 no 100.0 99.6 1.609 1.615 0.006 11 0 no 0.129 0 0
1 227 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 228 ARG QB 41 no 100.0 99.1 1.248 1.260 0.011 12 0 no 0.176 0 0
1 228 ARG QD 118 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 228 ARG QG 52 no 100.0 99.8 1.249 1.252 0.003 11 0 no 0.083 0 0
1 230 TRP QB 37 no 100.0 100.0 2.112 2.112 0.000 13 0 no 0.039 0 0
1 231 ASN QB 51 no 100.0 99.7 1.282 1.286 0.003 11 0 no 0.099 0 0
1 232 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 235 ASN QB 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.062 0 0
1 237 LEU QB 122 no 100.0 100.0 0.933 0.933 0.000 5 0 no 0.000 0 0
1 237 LEU QD 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.058 0 0
1 240 LEU QB 56 no 100.0 99.9 1.899 1.902 0.003 11 4 no 0.095 0 0
1 240 LEU QD 23 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.078 0 0
1 241 TRP QB 11 no 100.0 100.0 0.496 0.496 0.000 18 1 no 0.000 0 0
1 242 GLY QA 33 no 100.0 100.0 0.677 0.677 0.000 14 2 no 0.010 0 0
1 244 ILE QG 40 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.115 0 0
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