NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447822 |
2krt   |
16648 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2krt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 181
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 65.263
_Stereo_assign_list.Total_e_high_states 405.269
_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 2 LEU QB 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLN QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASN QB 70 no 100.0 100.0 0.238 0.238 0.000 9 2 no 0.000 0 0
1 6 ASN QD 92 no 70.0 6.1 0.052 0.851 0.799 7 2 no 0.241 0 0
1 7 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 7 GLU QG 73 no 100.0 100.0 0.437 0.437 0.000 9 3 no 0.000 0 0
1 8 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 PHE QD 59 no 80.0 70.6 10.282 14.570 4.288 10 1 yes 2.798 19 21
1 9 PHE QE 181 no 80.0 62.1 0.408 0.657 0.249 1 0 yes 1.550 2 4
1 10 LYS QB 101 no 100.0 99.7 0.644 0.646 0.002 6 1 no 0.104 0 0
1 10 LYS QG 39 no 100.0 100.0 0.797 0.797 0.000 13 1 no 0.025 0 0
1 11 LYS QB 79 no 100.0 100.0 0.378 0.378 0.000 8 0 no 0.000 0 0
1 11 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QG 145 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.116 0 0
1 12 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 1 no 100.0 91.8 6.866 7.477 0.611 54 34 no 0.055 0 0
1 14 ASN QB 72 no 100.0 100.0 0.608 0.608 0.000 9 3 no 0.000 0 0
1 14 ASN QD 54 no 95.0 100.0 0.087 0.087 0.000 11 5 no 0.000 0 0
1 15 ASN QB 78 no 100.0 99.9 0.852 0.853 0.001 8 0 no 0.098 0 0
1 15 ASN QD 91 no 15.0 99.6 0.411 0.413 0.002 7 2 no 0.116 0 0
1 16 ILE QG 17 no 80.0 100.0 0.235 0.235 0.000 17 5 no 0.000 0 0
1 17 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.025 0 0
1 17 ARG QD 19 no 90.0 99.3 0.232 0.234 0.002 17 8 no 0.099 0 0
1 17 ARG QG 109 no 95.0 99.0 0.071 0.071 0.001 6 2 no 0.112 0 0
1 18 LEU QB 36 no 70.0 100.0 0.312 0.312 0.000 14 9 no 0.000 0 0
1 18 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 24 18 no 0.061 0 0
1 19 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 19 LYS QD 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASP QB 69 no 90.0 98.3 0.062 0.063 0.001 9 2 no 0.112 0 0
1 22 PHE QB 49 no 100.0 100.0 0.716 0.716 0.000 11 0 no 0.003 0 0
1 22 PHE QD 11 no 100.0 100.0 35.737 35.737 0.000 19 1 no 0.021 0 0
1 23 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.052 0 0
1 24 PHE QB 32 no 100.0 100.0 0.281 0.281 0.000 14 4 no 0.038 0 0
1 24 PHE QD 25 no 100.0 100.0 18.367 18.367 0.000 15 4 no 0.000 0 0
1 24 PHE QE 48 no 100.0 100.0 4.879 4.880 0.001 12 6 no 0.072 0 0
1 25 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 25 LYS QG 31 no 100.0 99.9 0.328 0.328 0.000 14 2 no 0.085 0 0
1 26 LEU QB 9 no 100.0 100.0 0.188 0.188 0.000 20 7 no 0.000 0 0
1 26 LEU QD 8 no 100.0 100.0 1.943 1.944 0.000 23 10 no 0.025 0 0
1 29 PHE QB 6 no 85.0 99.9 0.170 0.171 0.000 25 8 no 0.052 0 0
1 29 PHE QD 41 no 100.0 100.0 23.396 23.396 0.000 13 4 no 0.043 0 0
1 29 PHE QE 108 no 70.0 100.0 0.894 0.894 0.000 6 2 no 0.000 0 0
1 30 PRO QB 93 no 100.0 100.0 1.211 1.212 0.000 7 4 no 0.059 0 0
1 30 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 PRO QG 115 no 80.0 99.9 0.216 0.216 0.000 5 2 no 0.076 0 0
1 31 ASN QD 53 no 100.0 99.8 0.408 0.409 0.001 11 5 no 0.063 0 0
1 32 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 33 ASN QB 30 no 60.0 99.9 0.110 0.111 0.000 14 2 no 0.033 0 0
1 33 ASN QD 107 no 75.0 100.0 0.324 0.324 0.000 6 2 no 0.036 0 0
1 34 TYR QB 144 no 100.0 0.0 0.000 0.589 0.589 4 2 no 0.000 0 0
1 34 TYR QD 50 no 90.0 94.6 6.686 7.070 0.384 11 2 yes 1.734 3 3
1 34 TYR QE 33 no 90.0 93.0 15.755 16.939 1.185 14 5 yes 2.462 7 8
1 36 GLN QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 38 LEU QB 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PRO QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 41 GLN QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ILE QG 89 no 25.0 10.6 0.245 2.305 2.060 7 1 no 0.000 0 0
1 43 TYR QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QD 68 no 95.0 89.7 12.697 14.154 1.457 9 2 yes 3.341 5 5
1 44 LYS QB 88 no 5.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 44 LYS QD 143 no 100.0 0.0 0.000 0.870 0.870 4 2 no 0.000 0 0
1 44 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 TYR QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLN QB 38 no 80.0 100.0 0.310 0.310 0.000 13 0 no 0.000 0 0
1 48 GLN QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ILE QG 29 no 35.0 97.3 0.024 0.024 0.001 14 1 no 0.081 0 0
1 53 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.052 0 0
1 53 GLN QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLN QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 57 TYR QB 45 no 100.0 99.8 3.670 3.677 0.007 12 3 no 0.179 0 0
1 57 TYR QD 87 yes 100.0 99.9 4.096 4.100 0.004 7 0 no 0.109 0 0
1 57 TYR QE 180 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.045 0 0
1 58 GLN QB 51 no 100.0 99.8 0.672 0.673 0.002 11 3 no 0.087 0 0
1 58 GLN QE 4 no 100.0 99.7 0.504 0.505 0.002 28 13 no 0.055 0 0
1 58 GLN QG 24 no 100.0 99.9 0.798 0.799 0.001 15 0 no 0.069 0 0
1 59 ASN QB 81 no 100.0 99.8 0.762 0.764 0.001 8 3 no 0.140 0 0
1 59 ASN QD 179 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 GLU QB 42 no 80.0 99.6 0.417 0.419 0.002 13 5 no 0.140 0 0
1 60 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 LEU QB 22 no 100.0 100.0 1.272 1.272 0.000 16 7 no 0.047 0 0
1 61 LEU QD 5 no 100.0 99.9 3.323 3.325 0.002 26 14 no 0.093 0 0
1 62 ASP QB 23 no 80.0 99.7 0.420 0.421 0.001 15 0 no 0.121 0 0
1 63 ILE QG 43 no 100.0 100.0 1.340 1.341 0.001 13 7 no 0.054 0 0
1 64 LYS QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ILE QG 76 no 45.0 100.0 0.040 0.040 0.000 8 0 no 0.000 0 0
1 67 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 68 PHE QD 16 yes 75.0 66.6 15.877 23.823 7.946 17 5 yes 4.034 27 36
1 68 PHE QE 21 yes 75.0 67.0 10.762 16.072 5.310 16 2 yes 3.142 24 33
1 69 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 TYR QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QD 60 no 100.0 100.0 11.514 11.515 0.001 10 2 no 0.070 0 0
1 70 TYR QE 97 no 100.0 100.0 2.272 2.272 0.000 6 0 no 0.034 0 0
1 72 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 75 PHE QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QD 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 PHE QE 124 no 90.0 91.3 0.080 0.088 0.008 4 0 no 0.337 0 0
1 76 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.078 0 0
1 79 ASN QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 56 no 100.0 100.0 1.146 1.146 0.000 10 0 no 0.068 0 0
1 80 LYS QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 LYS QG 28 no 85.0 99.4 0.248 0.250 0.001 14 0 no 0.104 0 0
1 81 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 62 no 95.0 32.1 1.320 4.114 2.795 10 3 no 0.101 0 0
1 84 LEU QD 35 no 100.0 0.0 0.000 0.021 0.021 14 8 no 0.000 0 0
1 85 LYS QB 20 no 100.0 100.0 1.516 1.516 0.000 16 1 no 0.035 0 0
1 85 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 LEU QB 14 no 90.0 36.1 5.592 15.473 9.882 18 8 yes 2.136 20 20
1 86 LEU QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 88 LEU QB 26 no 100.0 100.0 0.713 0.713 0.000 15 7 no 0.000 0 0
1 88 LEU QD 65 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.022 0 0
1 89 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.007 0 0
1 90 LEU QB 34 no 10.0 100.0 0.011 0.011 0.000 14 8 no 0.000 0 0
1 90 LEU QD 3 no 100.0 86.9 20.636 23.750 3.113 29 15 no 0.035 0 0
1 92 ASP QB 95 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 93 LYS QB 114 no 55.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 93 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 95 ASN QB 64 no 40.0 99.9 0.013 0.013 0.000 10 4 no 0.018 0 0
1 95 ASN QD 142 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 ASN QB 110 no 100.0 99.6 0.149 0.149 0.001 6 3 no 0.064 0 0
1 96 ASN QD 71 no 100.0 99.9 0.465 0.465 0.001 9 3 no 0.064 0 0
1 97 GLN QB 80 no 100.0 100.0 0.106 0.106 0.000 8 2 no 0.000 0 0
1 97 GLN QE 141 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 97 GLN QG 102 no 70.0 100.0 0.031 0.031 0.000 6 2 no 0.000 0 0
1 98 VAL QG 44 no 100.0 0.0 0.000 0.009 0.009 12 2 no 0.017 0 0
1 99 TYR QB 63 no 100.0 100.0 0.191 0.191 0.000 10 4 no 0.000 0 0
1 99 TYR QD 67 yes 100.0 100.0 13.549 13.549 0.000 10 5 no 0.018 0 0
1 100 TYR QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 TYR QD 75 yes 100.0 100.0 10.880 10.880 0.000 8 0 no 0.014 0 0
1 100 TYR QE 52 yes 100.0 100.0 14.134 14.134 0.000 11 4 no 0.017 0 0
1 101 LYS QB 12 no 100.0 57.9 4.698 8.114 3.415 19 9 no 0.000 0 0
1 101 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 101 LYS QG 18 no 95.0 100.0 0.558 0.558 0.000 17 6 no 0.030 0 0
1 102 LEU QB 58 no 100.0 100.0 0.878 0.878 0.000 10 1 no 0.012 0 0
1 103 LEU QB 13 no 40.0 99.9 0.128 0.128 0.000 18 6 no 0.038 0 0
1 103 LEU QD 47 no 100.0 99.9 0.684 0.685 0.001 12 6 no 0.077 0 0
1 104 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 VAL QG 2 no 100.0 95.1 17.980 18.916 0.936 30 10 yes 1.335 5 8
1 106 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 108 PHE QD 40 yes 80.0 81.3 13.743 16.899 3.156 13 4 yes 2.616 20 29
1 108 PHE QE 15 yes 80.0 66.8 14.173 21.204 7.032 17 3 yes 3.528 22 30
1 109 LYS QB 86 no 75.0 100.0 0.210 0.210 0.000 7 0 no 0.000 0 0
1 109 LYS QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.053 0 0
1 111 ASN QD 37 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.046 0 0
1 112 PRO QB 140 no 60.0 82.6 0.418 0.506 0.088 4 1 no 0.038 0 0
1 112 PRO QD 90 no 20.0 100.0 0.008 0.008 0.000 7 2 no 0.000 0 0
1 112 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 TYR QB 74 no 70.0 85.5 0.003 0.003 0.000 9 4 no 0.109 0 0
1 113 TYR QD 83 no 70.0 50.2 1.848 3.681 1.833 8 4 yes 2.042 15 33
1 113 TYR QE 82 no 70.0 81.6 7.241 8.876 1.635 8 4 yes 2.733 35 46
1 114 LEU QB 27 no 100.0 99.9 0.479 0.480 0.001 15 8 no 0.058 0 0
1 114 LEU QD 10 no 50.0 9.4 0.579 6.127 5.549 20 11 yes 3.169 32 41
1 115 GLU QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 HIS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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