NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
445725 |
2kjz   |
16347 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kjz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 201
_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 20
_Stereo_assign_list.Total_e_low_states 1.581
_Stereo_assign_list.Total_e_high_states 161.921
_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 23 MET QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASP QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PHE QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LEU QD 55 no 100.0 0.0 0.000 0.012 0.012 18 6 no 0.243 0 0
1 33 VAL QG 7 no 100.0 99.1 5.481 5.532 0.051 38 6 no 0.242 0 0
1 34 ASP QB 162 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.210 0 0
1 35 ASN QB 158 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QD 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 37 PRO QB 172 no 100.0 100.0 0.166 0.166 0.000 3 0 no 0.000 0 0
1 42 PHE QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 95 no 100.0 100.0 0.399 0.399 0.000 10 3 no 0.000 0 0
1 44 LYS QB 48 no 100.0 100.0 0.326 0.326 0.000 19 4 no 0.000 0 0
1 44 LYS QD 21 no 100.0 99.2 1.572 1.586 0.013 22 6 no 0.159 0 0
1 44 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.004 0 0
1 46 LEU QB 65 no 35.0 100.0 0.013 0.013 0.000 17 5 no 0.000 0 0
1 46 LEU QD 2 no 100.0 99.6 12.361 12.406 0.045 44 9 no 0.303 0 0
1 47 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 LEU QD 4 no 100.0 99.9 6.387 6.396 0.008 43 13 no 0.313 0 0
1 49 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.043 0 0
1 50 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.079 0 0
1 51 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.079 0 0
1 51 PRO QG 171 no 40.0 94.7 0.071 0.075 0.004 3 0 no 0.243 0 0
1 52 VAL QG 61 no 100.0 99.8 12.472 12.495 0.023 17 3 no 0.253 0 0
1 53 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 56 PRO QG 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 101 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 60 LEU QD 9 no 0.0 0.0 0.000 0.023 0.023 30 18 no 0.253 0 0
1 62 VAL QG 44 no 100.0 0.0 0.000 0.010 0.010 20 12 no 0.242 0 0
1 63 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 65 ASN QB 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 MET QB 129 no 100.0 99.9 1.059 1.060 0.001 6 0 no 0.105 0 0
1 67 MET QG 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 LYS QD 68 no 100.0 0.0 0.000 0.007 0.007 16 12 no 0.242 0 0
1 68 LYS QE 15 no 100.0 99.3 0.206 0.208 0.002 25 12 no 0.105 0 0
1 68 LYS QG 42 no 100.0 99.6 0.918 0.921 0.003 20 11 no 0.086 0 0
1 69 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 69 LEU QD 19 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.109 0 0
1 71 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.044 0 0
1 71 LEU QD 38 no 100.0 0.0 0.000 0.012 0.012 20 4 no 0.235 0 0
1 72 TRP QB 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 74 ARG QB 91 no 100.0 100.0 1.180 1.180 0.000 10 1 no 0.000 0 0
1 74 ARG QG 88 no 95.0 99.6 0.140 0.141 0.001 10 0 no 0.092 0 0
1 75 HIS QB 128 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 VAL QG 6 no 100.0 99.9 15.164 15.176 0.012 40 10 no 0.297 0 0
1 78 GLU QB 72 no 100.0 97.6 1.131 1.158 0.028 15 3 no 0.440 0 0
1 78 GLU QG 74 no 85.0 74.4 0.251 0.338 0.086 15 4 no 0.363 0 0
1 79 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 79 PRO QD 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 80 LYS QB 135 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.113 0 0
1 80 LYS QG 93 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.098 0 0
1 82 SER QB 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 99 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.069 0 0
1 86 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 GLU QB 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 59 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.078 0 0
1 92 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 93 ARG QD 87 no 100.0 94.0 1.534 1.631 0.098 10 0 no 0.339 0 0
1 93 ARG QG 107 no 100.0 93.2 0.115 0.124 0.008 9 0 no 0.185 0 0
1 94 VAL QG 13 no 100.0 0.0 0.000 0.018 0.018 26 10 no 0.269 0 0
1 95 GLU QG 29 no 100.0 98.8 0.568 0.575 0.007 21 10 no 0.171 0 0
1 96 ASN QD 25 no 100.0 78.9 0.082 0.103 0.022 22 8 no 0.201 0 0
1 99 GLN QB 40 no 100.0 99.7 4.703 4.717 0.014 20 8 no 0.180 0 0
1 99 GLN QE 105 no 90.0 98.1 0.276 0.281 0.005 10 8 no 0.171 0 0
1 99 GLN QG 28 no 95.0 91.6 0.069 0.075 0.006 21 10 no 0.122 0 0
1 100 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 101 ASP QB 109 no 100.0 100.0 0.635 0.635 0.000 9 1 no 0.000 0 0
1 102 GLU QG 46 no 100.0 97.5 2.386 2.446 0.060 19 1 no 0.304 0 0
1 104 PHE QB 127 no 95.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 106 GLY QA 126 no 100.0 100.0 0.853 0.853 0.000 6 0 no 0.000 0 0
1 107 TRP QB 63 no 100.0 100.0 0.150 0.150 0.000 17 4 no 0.027 0 0
1 108 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 108 LYS QD 50 no 100.0 100.0 0.155 0.155 0.000 19 6 no 0.000 0 0
1 108 LYS QE 17 no 100.0 98.7 2.038 2.065 0.027 24 4 no 0.257 0 0
1 112 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.021 0 0
1 114 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 115 LEU QD 31 no 100.0 99.6 4.806 4.826 0.021 20 2 no 0.168 0 0
1 116 GLN QE 134 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.120 0 0
1 117 GLN QB 140 no 100.0 98.6 0.557 0.565 0.008 5 2 no 0.239 0 0
1 117 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 PRO QB 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 PRO QD 81 no 100.0 99.0 1.242 1.254 0.013 12 2 no 0.160 0 0
1 120 LYS QB 71 no 100.0 45.6 0.059 0.129 0.070 15 3 no 0.471 0 0
1 120 LYS QD 23 no 100.0 98.8 2.036 2.061 0.025 22 7 no 0.246 0 0
1 120 LYS QG 36 no 100.0 97.6 0.555 0.569 0.014 20 4 no 0.210 0 0
1 122 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 PHE QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLY QA 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 TYR QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 ASP QB 150 no 0.0 0.0 0.000 0.035 0.035 4 0 no 0.356 0 0
1 134 SER QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.053 0 0
1 139 VAL QG 11 no 100.0 0.0 0.000 0.011 0.011 28 4 no 0.245 0 0
1 140 TYR QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 PHE QB 77 no 100.0 100.0 1.453 1.453 0.000 12 0 no 0.057 0 0
2 23 MET QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 ASP QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 PHE QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 ILE QG 75 no 100.0 98.8 0.841 0.852 0.010 13 0 no 0.247 0 0
2 31 LEU QD 66 no 100.0 0.0 0.000 0.017 0.017 16 4 no 0.314 0 0
2 33 VAL QG 51 no 95.0 0.0 0.000 0.051 0.051 18 0 no 0.274 0 0
2 34 ASP QB 185 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.206 0 0
2 35 ASN QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 35 ASN QD 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
2 37 PRO QB 170 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
2 42 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 TYR QB 94 no 100.0 100.0 0.414 0.414 0.000 10 3 no 0.000 0 0
2 44 LYS QB 47 no 100.0 100.0 0.333 0.333 0.000 19 4 no 0.000 0 0
2 44 LYS QD 20 no 100.0 99.2 1.571 1.584 0.013 22 6 no 0.168 0 0
2 44 LYS QG 35 no 100.0 100.0 0.006 0.006 0.000 20 4 no 0.001 0 0
2 46 LEU QB 64 no 45.0 100.0 0.025 0.025 0.000 17 5 no 0.000 0 0
2 46 LEU QD 1 no 100.0 99.6 12.034 12.078 0.045 44 9 no 0.349 0 0
2 47 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 47 LEU QD 3 no 100.0 99.9 6.493 6.501 0.008 43 13 no 0.297 0 0
2 49 VAL QG 80 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.099 0 0
2 50 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 51 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 51 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.001 0 0
2 51 PRO QG 169 no 40.0 45.2 0.063 0.139 0.076 3 0 no 0.891 0 3
2 52 VAL QG 60 no 100.0 99.8 12.809 12.832 0.023 17 3 no 0.222 0 0
2 53 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
2 56 PRO QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 PHE QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 SER QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 LEU QB 98 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.052 0 0
2 60 LEU QD 8 no 100.0 0.0 0.000 0.021 0.021 30 18 no 0.222 0 0
2 62 VAL QG 43 no 0.0 0.0 0.000 0.009 0.009 20 12 no 0.235 0 0
2 63 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
2 65 ASN QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 66 GLY QA 168 no 90.0 99.9 0.494 0.494 0.000 3 0 no 0.060 0 0
2 67 MET QB 123 no 100.0 99.9 1.057 1.059 0.001 6 0 no 0.121 0 0
2 67 MET QG 112 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 68 LYS QB 165 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 68 LYS QD 67 no 100.0 0.0 0.000 0.005 0.005 16 12 no 0.235 0 0
2 68 LYS QE 14 no 95.0 98.8 0.201 0.203 0.002 25 12 no 0.110 0 0
2 68 LYS QG 41 no 100.0 99.5 0.916 0.921 0.005 20 11 no 0.105 0 0
2 69 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 69 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.142 0 0
2 71 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 71 LEU QD 34 no 100.0 0.0 0.000 0.011 0.011 20 4 no 0.198 0 0
2 72 TRP QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
2 74 ARG QB 90 no 100.0 100.0 1.154 1.154 0.000 10 1 no 0.000 0 0
2 74 ARG QG 85 no 95.0 100.0 0.099 0.099 0.000 10 0 no 0.000 0 0
2 75 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 77 VAL QG 5 no 100.0 99.9 15.596 15.605 0.008 40 10 no 0.239 0 0
2 78 GLU QB 70 no 100.0 97.4 1.099 1.128 0.029 15 3 no 0.345 0 0
2 78 GLU QG 73 no 90.0 71.8 0.233 0.324 0.091 15 4 no 0.372 0 0
2 79 PRO QB 160 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 79 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
2 80 LYS QB 133 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.108 0 0
2 80 LYS QG 92 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.099 0 0
2 82 SER QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 83 VAL QG 96 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.060 0 0
2 86 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
2 89 GLU QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 90 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 90 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.043 0 0
2 92 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.081 0 0
2 93 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 93 ARG QG 106 no 100.0 97.8 0.152 0.155 0.003 9 0 no 0.128 0 0
2 94 VAL QG 12 no 100.0 0.0 0.000 0.012 0.012 26 10 no 0.157 0 0
2 95 GLU QG 27 no 100.0 99.4 0.494 0.497 0.003 21 10 no 0.109 0 0
2 96 ASN QD 24 no 100.0 79.5 0.076 0.095 0.020 22 8 no 0.180 0 0
2 99 GLN QB 39 no 100.0 99.7 4.614 4.627 0.013 20 8 no 0.163 0 0
2 99 GLN QE 104 no 90.0 99.0 0.219 0.221 0.002 10 8 no 0.109 0 0
2 99 GLN QG 26 no 100.0 93.2 0.063 0.068 0.005 21 10 no 0.153 0 0
2 100 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 101 ASP QB 108 no 100.0 100.0 0.692 0.692 0.000 9 1 no 0.001 0 0
2 102 GLU QG 45 no 100.0 97.4 2.436 2.502 0.066 19 1 no 0.345 0 0
2 104 PHE QB 121 no 95.0 100.0 0.003 0.003 0.000 6 0 no 0.000 0 0
2 106 GLY QA 120 no 100.0 100.0 0.854 0.854 0.000 6 0 no 0.000 0 0
2 107 TRP QB 62 no 100.0 100.0 0.141 0.141 0.000 17 4 no 0.006 0 0
2 108 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
2 108 LYS QD 49 no 100.0 99.9 0.127 0.127 0.000 19 6 no 0.056 0 0
2 108 LYS QE 16 no 100.0 98.7 1.993 2.020 0.027 24 4 no 0.255 0 0
2 112 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.030 0 0
2 114 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 115 LEU QD 30 no 100.0 99.6 4.959 4.980 0.020 20 2 no 0.155 0 0
2 116 GLN QE 132 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.132 0 0
2 117 GLN QB 139 no 100.0 99.4 0.528 0.531 0.003 5 2 no 0.130 0 0
2 117 GLN QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 118 PRO QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 118 PRO QD 79 no 100.0 98.5 1.080 1.097 0.016 12 2 no 0.262 0 0
2 120 LYS QB 69 no 100.0 46.3 0.056 0.122 0.065 15 3 no 0.436 0 0
2 120 LYS QD 22 no 100.0 99.2 2.143 2.160 0.017 22 7 no 0.204 0 0
2 120 LYS QG 32 no 100.0 98.4 0.544 0.553 0.009 20 4 no 0.180 0 0
2 122 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 123 PHE QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 124 GLY QA 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 125 TYR QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 133 ASP QB 141 no 0.0 0.0 0.000 0.037 0.037 4 0 no 0.401 0 0
2 134 SER QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 137 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.085 0 0
2 139 VAL QG 10 no 100.0 0.0 0.000 0.006 0.006 28 4 no 0.272 0 0
2 140 TYR QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 142 PHE QB 110 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
stop_
save_
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