NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392037 |
1pjz   |
5820 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1pjz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 203
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 7.4
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 17.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 139.743
_Stereo_assign_list.Total_e_high_states 477.935
_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 GLN QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.091 0 0
1 6 GLU QB 162 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.118 0 0
1 7 VAL QG 9 no 100.0 100.0 0.007 0.007 0.000 37 6 no 0.123 0 0
1 8 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 183 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.119 0 0
1 10 ASP QB 93 no 100.0 0.0 0.000 1.598 1.598 10 10 no 0.000 0 0
1 11 LEU QB 122 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.190 0 0
1 11 LEU QD 10 no 80.0 42.4 0.815 1.923 1.108 37 7 yes 2.115 7 12
1 12 GLN QG 197 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 13 GLN QB 59 no 100.0 0.0 0.000 1.121 1.121 14 10 no 0.119 0 0
1 14 TYR QB 92 no 100.0 0.0 0.000 0.005 0.005 10 6 no 0.051 0 0
1 14 TYR QD 43 yes 90.0 86.4 31.733 36.712 4.979 17 7 yes 4.267 14 15
1 14 TYR QE 41 yes 90.0 82.7 16.043 19.394 3.351 18 10 yes 3.057 14 19
1 15 TRP QB 98 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.205 0 0
1 18 LEU QB 106 no 100.0 0.0 0.000 0.037 0.037 8 2 no 0.483 0 0
1 18 LEU QD 94 no 50.0 34.8 0.280 0.806 0.526 9 3 yes 1.279 2 6
1 19 ASN QB 160 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.151 0 0
1 20 VAL QG 18 yes 100.0 69.3 11.559 16.682 5.123 32 9 no 0.776 0 14
1 21 VAL QG 39 no 60.0 43.2 8.784 20.329 11.545 18 6 yes 2.162 41 87
1 22 PRO QB 133 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.025 0 0
1 22 PRO QD 105 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.138 0 0
1 22 PRO QG 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLY QA 182 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 ARG QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QD 181 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 25 ARG QG 158 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.250 0 0
1 26 VAL QG 33 no 90.0 92.5 3.592 3.885 0.293 19 4 yes 1.497 2 5
1 27 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LEU QD 28 no 60.0 8.6 0.476 5.513 5.037 24 9 yes 2.010 40 55
1 28 VAL QG 75 no 70.0 80.2 2.846 3.549 0.703 11 2 yes 2.163 21 39
1 30 LEU QD 27 no 70.0 26.8 1.163 4.343 3.180 24 4 yes 1.962 36 50
1 31 CYS QB 203 no 100.0 0.0 0.000 0.006 0.006 2 2 no 0.000 0 0
1 32 GLY QA 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 SER QB 156 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.182 0 0
1 35 GLN QB 167 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 MET QB 180 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 TRP QB 111 no 100.0 0.0 0.000 0.017 0.017 8 6 no 0.000 0 0
1 40 LEU QB 104 no 100.0 0.0 0.000 0.010 0.010 8 2 no 0.282 0 0
1 40 LEU QD 4 no 55.0 43.1 2.828 6.563 3.736 44 17 yes 2.587 43 75
1 43 GLN QB 103 no 100.0 0.0 0.000 1.203 1.203 8 2 no 0.007 0 0
1 43 GLN QG 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 45 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 45 TYR QD 60 yes 100.0 92.5 30.850 33.343 2.493 13 3 no 0.259 0 0
1 45 TYR QE 50 yes 100.0 97.3 43.473 44.663 1.190 15 5 no 0.272 0 0
1 46 HIS QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 23 no 90.0 55.6 0.455 0.818 0.363 28 11 no 0.000 0 0
1 48 VAL QG 19 yes 85.0 75.0 2.259 3.014 0.755 30 6 yes 1.779 5 13
1 51 GLU QG 51 no 5.0 0.0 0.000 1.848 1.848 14 2 no 0.229 0 0
1 52 LEU QD 36 yes 100.0 99.9 0.169 0.169 0.000 18 4 no 0.067 0 0
1 53 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 54 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 57 VAL QG 3 no 65.0 51.8 2.991 5.777 2.786 45 14 yes 2.375 16 30
1 58 GLU QG 46 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.148 0 0
1 59 ARG QD 178 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 TYR QB 202 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 TYR QD 153 yes 90.0 100.0 0.296 0.296 0.000 4 0 no 0.017 0 0
1 60 TYR QE 102 yes 100.0 99.9 33.624 33.660 0.036 8 2 no 0.271 0 0
1 61 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 61 PHE QD 37 no 100.0 99.4 47.763 48.049 0.286 18 5 no 0.176 0 0
1 61 PHE QE 80 no 100.0 100.0 4.660 4.660 0.000 10 3 no 0.000 0 0
1 63 GLU QB 121 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 63 GLU QG 67 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.103 0 0
1 64 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 64 ARG QD 65 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.088 0 0
1 65 GLY QA 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.036 0 0
1 67 GLN QB 177 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 67 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.036 0 0
1 68 PRO QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 68 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 13 11 no 0.000 0 0
1 68 PRO QG 90 no 95.0 0.0 0.000 0.063 0.063 10 6 no 0.380 0 0
1 70 ILE QG 151 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.142 0 0
1 72 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 74 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 ASP QB 130 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 76 PHE QB 71 no 5.0 0.0 0.000 1.144 1.144 12 6 no 0.298 0 0
1 77 LYS QB 32 no 100.0 0.0 0.000 0.877 0.877 20 14 no 0.000 0 0
1 77 LYS QD 176 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.101 0 0
1 77 LYS QE 175 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 77 LYS QG 45 no 100.0 0.0 0.000 0.029 0.029 16 6 no 0.127 0 0
1 78 VAL QG 15 no 55.0 29.4 1.863 6.329 4.466 33 4 yes 1.980 33 91
1 79 TYR QB 84 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 84 ILE QG 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.049 0 0
1 86 ILE QG 120 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.277 0 0
1 87 TRP QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 CYS QB 56 no 100.0 0.0 0.000 0.066 0.066 14 8 no 0.380 0 0
1 90 ASP QB 166 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 91 PHE QB 83 no 100.0 0.0 0.000 0.013 0.013 10 4 no 0.255 0 0
1 91 PHE QD 34 no 65.0 40.5 7.634 18.849 11.215 19 5 yes 3.255 59 96
1 91 PHE QE 78 no 65.0 55.6 1.234 2.219 0.984 11 6 yes 0.960 0 15
1 92 PHE QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 94 LEU QD 22 no 100.0 99.5 6.350 6.379 0.029 28 3 no 0.381 0 0
1 98 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ILE QG 146 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.115 0 0
1 105 PHE QB 123 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.000 0 0
1 105 PHE QD 68 no 45.0 36.7 2.657 7.232 4.575 12 5 yes 3.879 20 23
1 106 TYR QB 129 no 100.0 0.0 0.000 0.101 0.101 6 4 no 0.000 0 0
1 106 TYR QD 77 no 75.0 76.4 11.682 15.293 3.611 11 5 yes 2.801 15 22
1 106 TYR QE 76 no 75.0 74.4 9.632 12.940 3.308 11 5 yes 3.155 11 20
1 107 ASP QB 110 no 100.0 0.0 0.000 5.664 5.664 8 4 no 0.017 0 0
1 108 ARG QB 192 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.335 0 0
1 111 MET QB 96 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.212 0 0
1 111 MET QG 47 no 100.0 0.0 0.000 0.068 0.068 16 8 no 0.000 0 0
1 112 ILE QG 174 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 114 LEU QB 73 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.102 0 0
1 114 LEU QD 30 no 45.0 32.7 1.330 4.068 2.739 22 8 yes 2.062 23 48
1 115 PRO QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 118 MET QB 70 no 95.0 0.0 0.000 0.047 0.047 12 6 no 0.227 0 0
1 118 MET QG 49 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.045 0 0
1 119 ARG QB 173 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 120 GLU QG 29 no 100.0 0.0 0.000 0.062 0.062 22 8 no 0.359 0 0
1 121 ARG QB 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ARG QD 66 no 0.0 0.0 0.000 0.003 0.003 12 4 no 0.090 0 0
1 121 ARG QG 55 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.180 0 0
1 122 TYR QB 135 no 0.0 0.0 0.000 0.008 0.008 6 6 no 0.126 0 0
1 123 VAL QG 2 yes 95.0 89.0 2.036 2.288 0.252 51 10 yes 1.431 3 4
1 124 GLN QB 165 no 100.0 0.0 0.000 0.064 0.064 4 2 no 0.000 0 0
1 124 GLN QG 38 no 100.0 0.0 0.000 0.109 0.109 18 6 no 0.090 0 0
1 125 HIS QB 145 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.185 0 0
1 126 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 126 LEU QD 11 no 100.0 88.7 3.553 4.005 0.451 36 11 yes 1.334 4 8
1 127 GLU QB 117 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.301 0 0
1 127 GLU QG 64 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.133 0 0
1 129 LEU QB 143 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 129 LEU QD 16 yes 100.0 99.5 2.307 2.319 0.012 33 9 no 0.470 0 0
1 130 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 130 MET QG 89 no 100.0 0.0 0.000 0.003 0.003 10 6 no 0.163 0 0
1 131 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 PRO QD 109 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.229 0 0
1 131 PRO QG 142 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.237 0 0
1 134 CYS QB 72 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.041 0 0
1 135 SER QB 48 no 5.0 0.0 0.000 0.001 0.001 16 12 no 0.084 0 0
1 136 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 137 LEU QB 172 no 100.0 0.0 0.000 0.908 0.908 4 4 no 0.000 0 0
1 137 LEU QD 13 no 50.0 10.1 1.063 10.517 9.454 35 18 yes 2.613 48 84
1 138 LEU QB 88 no 0.0 0.0 0.000 1.653 1.653 10 6 no 0.343 0 0
1 138 LEU QD 26 no 50.0 51.9 0.524 1.010 0.485 25 9 yes 1.166 2 13
1 139 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 141 LEU QB 58 no 100.0 0.0 0.000 0.018 0.018 14 10 no 0.223 0 0
1 141 LEU QD 35 no 65.0 56.8 2.739 4.819 2.080 18 4 yes 1.779 17 23
1 143 TYR QB 171 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 144 ASP QB 42 no 100.0 0.0 0.000 0.017 0.017 18 12 no 0.249 0 0
1 145 GLN QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 GLN QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 LEU QB 57 no 100.0 0.0 0.000 0.105 0.105 14 10 no 0.262 0 0
1 147 LEU QD 7 no 100.0 99.2 0.732 0.738 0.006 39 10 no 0.209 0 0
1 148 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 148 LEU QD 12 no 50.0 5.8 0.073 1.275 1.202 35 13 yes 1.467 8 23
1 149 GLU QB 164 no 0.0 0.0 0.000 0.743 0.743 4 2 no 0.000 0 0
1 152 PRO QB 40 no 100.0 0.0 0.000 1.127 1.127 18 10 no 0.223 0 0
1 153 PHE QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 SER QB 140 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.268 0 0
1 155 VAL QG 14 no 30.0 6.1 0.317 5.224 4.906 34 7 yes 1.887 38 71
1 156 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 156 PRO QG 170 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 157 GLN QG 201 no 100.0 0.0 0.000 0.160 0.160 2 2 no 0.000 0 0
1 159 TRP QB 87 no 100.0 0.0 0.000 0.226 0.226 10 6 no 0.000 0 0
1 160 LEU QB 82 no 100.0 0.0 0.000 0.985 0.985 10 4 no 0.219 0 0
1 160 LEU QD 21 no 50.0 42.7 0.944 2.211 1.267 30 13 yes 1.534 5 27
1 162 ARG QB 79 no 100.0 0.0 0.000 0.006 0.006 10 2 no 0.123 0 0
1 162 ARG QD 63 no 100.0 0.0 0.000 0.012 0.012 12 2 no 0.273 0 0
1 162 ARG QG 62 no 100.0 0.0 0.000 0.008 0.008 12 2 no 0.399 0 0
1 163 VAL QG 1 yes 100.0 100.0 5.800 5.802 0.001 52 18 no 0.168 0 0
1 164 MET QB 69 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.058 0 0
1 164 MET QG 200 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 167 ASN QB 163 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 168 TRP QB 100 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 169 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 170 VAL QG 24 yes 80.0 83.5 2.157 2.584 0.427 27 4 yes 1.333 5 7
1 173 VAL QG 20 yes 90.0 58.4 0.978 1.675 0.697 30 10 yes 1.161 1 3
1 174 GLY QA 199 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 176 GLN QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 LEU QB 95 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.279 0 0
1 179 LEU QD 17 no 60.0 58.6 0.254 0.434 0.180 32 3 yes 1.021 1 10
1 180 HIS QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 184 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 186 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 186 LEU QD 31 no 75.0 57.5 2.113 3.672 1.559 20 5 yes 1.899 12 19
1 189 GLY QA 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 190 LEU QD 6 no 40.0 17.0 0.349 2.054 1.705 42 9 yes 1.651 12 25
1 191 GLU QB 107 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.072 0 0
1 191 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.171 0 0
1 192 ARG QD 169 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.045 0 0
1 192 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.048 0 0
1 193 MET QG 44 no 0.0 0.0 0.000 0.071 0.071 16 6 no 0.456 0 0
1 194 ASP QB 115 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.216 0 0
1 195 GLU QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 195 GLU QG 53 no 100.0 0.0 0.000 0.019 0.019 14 6 no 0.074 0 0
1 196 HIS QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 197 VAL QG 5 no 90.0 65.1 18.042 27.731 9.688 44 22 yes 2.447 12 22
1 199 VAL QG 74 no 55.0 38.7 0.564 1.459 0.894 11 1 yes 1.508 6 17
1 200 LEU QB 86 no 100.0 0.0 0.000 0.010 0.010 10 6 no 0.273 0 0
1 200 LEU QD 8 no 45.0 5.4 0.315 5.876 5.561 38 10 yes 2.931 32 54
1 201 GLU QB 81 no 95.0 0.0 0.000 0.001 0.001 10 4 no 0.057 0 0
1 201 GLU QG 168 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 202 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 202 ARG QD 124 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.203 0 0
1 202 ARG QG 52 no 5.0 0.0 0.000 0.070 0.070 14 4 no 0.467 0 0
1 203 VAL QG 25 yes 100.0 100.0 4.280 4.282 0.002 26 4 no 0.148 0 0
stop_
save_
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