NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
639227 |
6a4c   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6a4c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 200
_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 0.110
_Stereo_assign_list.Total_e_high_states 290.119
_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 14 LEU QB 187 no 20.0 100.0 0.003 0.003 0.000 12 5 no 0.000 0 0
1 14 LEU QD 185 no 5.0 100.0 0.005 0.005 0.000 12 4 no 0.007 0 0
1 15 VAL QG 188 no 100.0 100.0 0.213 0.213 0.000 12 7 no 0.028 0 0
1 16 PRO QB 163 no 100.0 100.0 0.000 0.000 0.000 19 13 no 0.014 0 0
1 16 PRO QD 108 no 100.0 97.8 0.004 0.004 0.000 28 18 no 0.028 0 0
1 16 PRO QG 193 no 100.0 94.7 0.001 0.001 0.000 11 11 no 0.014 0 0
1 17 ARG QB 197 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 21 MET QB 179 no 5.0 100.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 22 VAL QG 27 no 100.0 100.0 11.890 11.893 0.002 52 17 no 0.130 0 0
1 23 LYS QB 37 no 100.0 99.7 0.415 0.417 0.001 49 29 no 0.089 0 0
1 23 LYS QG 35 no 80.0 82.1 0.026 0.032 0.006 49 21 no 0.122 0 0
1 24 TYR QB 99 no 100.0 100.0 2.567 2.567 0.000 29 23 no 0.061 0 0
1 25 PHE QB 70 no 100.0 100.0 0.376 0.376 0.000 35 23 no 0.025 0 0
1 26 VAL QG 5 no 100.0 100.0 16.774 16.775 0.000 83 25 no 0.044 0 0
1 27 PHE QB 49 no 100.0 100.0 0.107 0.107 0.000 44 26 no 0.005 0 0
1 29 VAL QG 21 no 100.0 100.0 10.336 10.340 0.003 57 24 no 0.103 0 0
1 37 ILE QG 162 no 30.0 98.8 0.009 0.009 0.000 19 10 no 0.045 0 0
1 38 GLU QB 78 no 100.0 99.9 0.394 0.394 0.001 33 13 no 0.057 0 0
1 38 GLU QG 144 no 70.0 98.7 0.122 0.124 0.002 23 19 no 0.085 0 0
1 39 LYS QB 87 no 70.0 99.9 0.088 0.088 0.000 31 13 no 0.046 0 0
1 40 LEU QD 19 no 100.0 100.0 5.056 5.057 0.001 57 15 no 0.040 0 0
1 41 PRO QB 55 no 65.0 99.5 0.050 0.050 0.000 40 29 no 0.045 0 0
1 41 PRO QD 43 no 60.0 96.6 0.037 0.038 0.001 47 34 no 0.076 0 0
1 41 PRO QG 18 no 100.0 99.9 1.475 1.476 0.001 59 43 no 0.087 0 0
1 42 ASN QD 194 no 30.0 99.7 0.102 0.102 0.000 10 7 no 0.058 0 0
1 43 GLY QA 189 no 100.0 100.0 1.722 1.722 0.000 12 8 no 0.014 0 0
1 45 PRO QB 86 no 70.0 99.9 0.050 0.050 0.000 32 25 no 0.014 0 0
1 45 PRO QD 176 no 100.0 100.0 0.099 0.099 0.000 16 16 no 0.010 0 0
1 45 PRO QG 72 no 95.0 99.8 0.669 0.670 0.001 35 27 no 0.071 0 0
1 48 TRP QB 164 no 85.0 99.0 0.459 0.463 0.005 18 5 no 0.151 0 0
1 49 LYS QG 177 no 95.0 100.0 1.279 1.279 0.000 15 10 no 0.053 0 0
1 50 PHE QB 141 no 10.0 99.5 0.001 0.001 0.000 23 12 no 0.008 0 0
1 52 GLU QB 93 no 100.0 100.0 0.445 0.445 0.000 30 12 no 0.054 0 0
1 52 GLU QG 129 no 100.0 99.9 2.552 2.554 0.001 25 12 no 0.116 0 0
1 53 GLY QA 200 no 100.0 100.0 1.519 1.519 0.000 7 1 no 0.052 0 0
1 54 ILE QG 137 no 85.0 99.6 0.492 0.494 0.002 23 6 no 0.096 0 0
1 56 LEU QD 11 no 100.0 100.0 2.287 2.288 0.000 73 33 no 0.074 0 0
1 59 ASP QB 107 no 100.0 100.0 0.875 0.875 0.000 28 18 no 0.000 0 0
1 60 PHE QB 66 no 100.0 100.0 1.916 1.916 0.000 36 18 no 0.037 0 0
1 61 PRO QB 122 no 25.0 95.8 0.008 0.008 0.000 26 17 no 0.058 0 0
1 61 PRO QD 80 no 100.0 100.0 0.165 0.165 0.000 33 18 no 0.014 0 0
1 61 PRO QG 60 no 100.0 99.9 1.682 1.683 0.001 38 26 no 0.057 0 0
1 62 VAL QG 65 no 100.0 100.0 4.831 4.831 0.000 36 17 no 0.000 0 0
1 63 GLY QA 171 no 100.0 100.0 0.017 0.017 0.000 17 11 no 0.000 0 0
1 64 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 36 24 no 0.000 0 0
1 65 GLU QG 96 no 100.0 100.0 0.449 0.449 0.000 30 16 no 0.050 0 0
1 66 VAL QG 3 no 100.0 99.9 2.034 2.035 0.001 90 51 no 0.076 0 0
1 67 SER QB 32 no 40.0 99.0 0.030 0.030 0.000 50 20 no 0.039 0 0
1 71 ASN QB 148 no 100.0 65.7 0.000 0.001 0.000 22 15 no 0.060 0 0
1 71 ASN QD 199 no 5.0 100.0 0.002 0.002 0.000 8 6 no 0.000 0 0
1 75 ASN QD 150 no 100.0 99.7 1.166 1.169 0.003 21 5 no 0.085 0 0
1 76 ARG QB 186 no 95.0 100.0 0.141 0.141 0.000 12 5 no 0.000 0 0
1 76 ARG QD 198 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 77 ASN QB 134 no 90.0 99.6 0.011 0.011 0.000 24 14 no 0.022 0 0
1 77 ASN QD 140 no 100.0 99.9 0.402 0.402 0.001 23 10 no 0.064 0 0
1 78 LEU QB 105 no 60.0 99.9 0.118 0.118 0.000 28 17 no 0.045 0 0
1 78 LEU QD 15 no 100.0 100.0 5.658 5.659 0.001 63 36 no 0.069 0 0
1 80 ASP QB 46 no 100.0 100.0 0.306 0.306 0.000 46 19 no 0.000 0 0
1 81 PHE QB 85 no 100.0 100.0 3.950 3.951 0.001 32 17 no 0.058 0 0
1 82 GLN QE 91 no 25.0 87.3 0.001 0.001 0.000 30 10 no 0.041 0 0
1 83 PRO QB 124 no 100.0 100.0 0.343 0.343 0.000 26 19 no 0.000 0 0
1 83 PRO QD 149 no 100.0 100.0 0.096 0.096 0.000 22 20 no 0.011 0 0
1 83 PRO QG 167 no 100.0 99.7 0.003 0.003 0.000 18 18 no 0.010 0 0
1 84 ASN QB 123 no 20.0 99.3 0.007 0.007 0.000 26 19 no 0.025 0 0
1 84 ASN QD 40 no 95.0 100.0 1.124 1.124 0.000 47 21 no 0.025 0 0
1 85 ILE QG 118 no 85.0 100.0 0.645 0.645 0.000 26 10 no 0.013 0 0
1 86 MET QB 132 no 30.0 100.0 0.013 0.013 0.000 24 11 no 0.000 0 0
1 87 SER QB 190 no 60.0 99.4 0.357 0.360 0.002 11 1 no 0.141 0 0
1 88 ASN QB 56 no 40.0 97.1 0.010 0.010 0.000 39 24 no 0.047 0 0
1 89 LEU QB 90 no 65.0 99.6 0.035 0.035 0.000 31 29 no 0.030 0 0
1 89 LEU QD 25 no 100.0 99.6 1.027 1.031 0.004 56 35 no 0.155 0 0
1 90 LEU QB 82 no 80.0 19.4 0.000 0.001 0.001 33 22 no 0.062 0 0
1 90 LEU QD 2 no 100.0 100.0 7.576 7.576 0.001 95 52 no 0.044 0 0
1 91 VAL QG 20 no 100.0 100.0 1.699 1.699 0.000 57 23 no 0.000 0 0
1 92 SER QB 131 no 100.0 100.0 1.007 1.007 0.000 24 6 no 0.039 0 0
1 94 ARG QG 62 no 95.0 41.7 0.001 0.001 0.001 36 12 no 0.101 0 0
1 96 ARG QB 54 no 100.0 99.9 0.314 0.314 0.000 41 14 no 0.047 0 0
1 96 ARG QG 77 no 80.0 99.5 0.112 0.113 0.001 33 10 no 0.083 0 0
1 97 LYS QG 165 no 20.0 99.9 0.014 0.014 0.000 18 11 no 0.020 0 0
1 98 LEU QB 88 no 100.0 99.8 0.010 0.010 0.000 31 17 no 0.015 0 0
1 98 LEU QD 31 no 100.0 100.0 19.290 19.292 0.002 51 26 no 0.065 0 0
1 99 ILE QG 128 no 100.0 100.0 0.377 0.377 0.000 25 11 no 0.030 0 0
1 100 GLU QB 106 no 100.0 100.0 0.322 0.322 0.000 28 18 no 0.040 0 0
1 100 GLU QG 79 no 95.0 99.3 0.107 0.108 0.001 33 16 no 0.060 0 0
1 102 LEU QB 84 no 100.0 100.0 0.005 0.005 0.000 32 14 no 0.000 0 0
1 102 LEU QD 45 no 100.0 100.0 5.608 5.609 0.001 46 18 no 0.104 0 0
1 104 VAL QG 23 no 100.0 100.0 13.052 13.052 0.000 56 21 no 0.041 0 0
1 106 ASN QB 71 no 100.0 99.9 0.787 0.788 0.001 35 24 no 0.074 0 0
1 106 ASN QD 30 no 100.0 100.0 3.670 3.672 0.002 51 22 no 0.062 0 0
1 108 GLU QB 33 no 100.0 99.9 1.805 1.806 0.001 50 35 no 0.064 0 0
1 108 GLU QG 48 no 100.0 100.0 5.873 5.874 0.001 45 34 no 0.056 0 0
1 109 TRP QB 83 no 70.0 100.0 0.030 0.030 0.000 32 10 no 0.000 0 0
1 110 LEU QB 121 no 100.0 100.0 0.212 0.212 0.000 26 15 no 0.000 0 0
1 110 LEU QD 8 no 100.0 100.0 2.909 2.909 0.000 76 53 no 0.041 0 0
1 111 PRO QB 59 no 100.0 100.0 0.284 0.284 0.000 38 26 no 0.001 0 0
1 111 PRO QD 52 no 100.0 99.9 0.177 0.177 0.000 42 29 no 0.020 0 0
1 112 VAL QG 7 no 100.0 100.0 5.121 5.122 0.001 79 37 no 0.049 0 0
1 114 ILE QG 9 no 70.0 99.7 0.083 0.083 0.000 75 47 no 0.043 0 0
1 115 LYS QB 39 no 80.0 100.0 0.128 0.128 0.000 48 21 no 0.004 0 0
1 116 ASP QB 51 no 100.0 100.0 1.452 1.452 0.000 43 30 no 0.040 0 0
1 117 HIS QB 94 no 85.0 100.0 1.262 1.262 0.000 30 13 no 0.070 0 0
1 118 GLN QB 109 no 100.0 100.0 0.061 0.061 0.000 28 23 no 0.010 0 0
1 118 GLN QE 120 no 95.0 99.7 0.168 0.168 0.000 26 13 no 0.054 0 0
1 118 GLN QG 147 no 95.0 95.9 0.000 0.000 0.000 22 15 no 0.028 0 0
1 119 GLY QA 95 no 50.0 98.9 0.030 0.031 0.000 30 15 no 0.063 0 0
1 120 LYS QG 115 no 100.0 100.0 2.362 2.363 0.001 27 19 no 0.074 0 0
1 121 VAL QG 14 no 100.0 100.0 6.882 6.883 0.000 63 35 no 0.040 0 0
1 122 VAL QG 13 no 100.0 99.9 1.248 1.249 0.001 66 37 no 0.060 0 0
1 123 GLY QA 29 no 100.0 99.9 1.079 1.080 0.001 51 18 no 0.065 0 0
1 124 PRO QB 57 no 85.0 99.8 0.019 0.019 0.000 39 31 no 0.015 0 0
1 124 PRO QD 50 no 100.0 97.2 0.008 0.008 0.000 44 31 no 0.060 0 0
1 124 PRO QG 155 no 100.0 100.0 1.009 1.009 0.000 21 19 no 0.027 0 0
1 125 ASP QB 160 no 45.0 99.1 0.021 0.021 0.000 19 9 no 0.047 0 0
1 126 TYR QB 26 no 100.0 100.0 6.220 6.221 0.001 55 27 no 0.064 0 0
1 128 PHE QB 143 no 100.0 99.9 1.381 1.382 0.001 23 18 no 0.087 0 0
1 129 LEU QB 42 no 65.0 99.6 0.053 0.053 0.000 47 33 no 0.032 0 0
1 129 LEU QD 4 no 100.0 100.0 3.728 3.728 0.000 86 38 no 0.041 0 0
1 130 ASN QB 34 no 85.0 99.7 0.314 0.315 0.001 50 39 no 0.078 0 0
1 130 ASN QD 17 no 95.0 98.9 0.188 0.190 0.002 60 40 no 0.073 0 0
1 131 LEU QB 76 no 70.0 99.9 0.275 0.276 0.000 34 27 no 0.065 0 0
1 131 LEU QD 10 no 100.0 100.0 19.962 19.963 0.001 74 36 no 0.065 0 0
1 132 LEU QB 58 no 100.0 100.0 3.282 3.282 0.000 38 25 no 0.033 0 0
1 132 LEU QD 6 no 100.0 99.8 1.238 1.240 0.003 83 41 no 0.074 0 0
1 133 GLY QA 159 no 100.0 55.9 0.000 0.000 0.000 19 8 no 0.005 0 0
1 135 GLU QB 184 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 135 GLU QG 112 no 100.0 100.0 2.143 2.144 0.001 27 14 no 0.066 0 0
1 136 ASP QB 168 no 85.0 99.6 0.936 0.940 0.004 17 4 no 0.095 0 0
1 138 ILE QG 127 no 60.0 100.0 0.195 0.195 0.000 25 11 no 0.032 0 0
1 139 ASP QB 156 no 30.0 96.6 0.017 0.018 0.001 20 7 no 0.062 0 0
1 140 MET QB 173 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 141 GLU QG 175 no 65.0 99.9 1.318 1.319 0.001 16 9 no 0.129 0 0
1 142 ARG QB 98 no 100.0 100.0 1.826 1.827 0.001 29 14 no 0.048 0 0
1 142 ARG QD 196 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 142 ARG QG 119 no 95.0 64.4 0.001 0.002 0.001 26 12 no 0.129 0 0
1 143 SER QB 73 no 100.0 100.0 0.387 0.387 0.000 34 3 no 0.025 0 0
1 144 GLU QB 64 no 90.0 99.9 0.055 0.055 0.000 36 17 no 0.035 0 0
1 145 TYR QB 28 no 55.0 99.8 0.080 0.080 0.000 52 18 no 0.026 0 0
1 146 GLU QB 75 no 85.0 99.5 0.080 0.080 0.000 34 13 no 0.059 0 0
1 147 MET QB 114 no 100.0 100.0 0.000 0.000 0.000 27 17 no 0.056 0 0
1 147 MET QG 138 no 100.0 100.0 0.000 0.000 0.000 23 7 no 0.045 0 0
1 148 ASP QB 178 no 100.0 0.0 0.000 0.000 0.000 14 1 no 0.000 0 0
1 150 LEU QB 103 no 100.0 100.0 3.212 3.213 0.001 28 15 no 0.129 0 0
1 150 LEU QD 153 no 100.0 100.0 3.701 3.701 0.000 21 10 no 0.035 0 0
1 151 GLU QB 166 no 60.0 99.2 0.087 0.088 0.001 18 13 no 0.101 0 0
1 151 GLU QG 113 no 55.0 97.3 0.142 0.146 0.004 27 17 no 0.134 0 0
1 152 LYS QB 161 no 15.0 61.9 0.000 0.000 0.000 19 10 no 0.026 0 0
1 154 GLN QB 172 no 10.0 91.9 0.000 0.000 0.000 17 13 no 0.025 0 0
1 154 GLN QE 63 no 100.0 99.9 2.129 2.130 0.001 36 16 no 0.077 0 0
1 154 GLN QG 182 no 100.0 99.9 1.303 1.304 0.001 13 8 no 0.072 0 0
1 155 ILE QG 136 no 100.0 100.0 1.435 1.435 0.000 23 4 no 0.039 0 0
1 157 ASN QD 44 no 100.0 100.0 2.542 2.543 0.000 46 9 no 0.059 0 0
1 158 ILE QG 101 no 100.0 100.0 0.314 0.314 0.000 28 9 no 0.024 0 0
1 159 ASP QB 61 no 90.0 100.0 1.864 1.865 0.001 37 18 no 0.044 0 0
1 161 LEU QD 24 no 100.0 100.0 7.461 7.461 0.000 56 28 no 0.031 0 0
1 163 LEU QB 100 no 40.0 98.5 0.023 0.024 0.000 28 9 no 0.045 0 0
1 163 LEU QD 12 no 100.0 100.0 7.163 7.163 0.000 68 38 no 0.013 0 0
1 164 ASP QB 69 no 100.0 98.6 0.197 0.200 0.003 35 19 no 0.092 0 0
1 166 SER QB 191 no 100.0 100.0 1.831 1.831 0.000 11 3 no 0.024 0 0
1 168 ILE QG 47 no 100.0 100.0 5.339 5.340 0.001 45 19 no 0.094 0 0
1 169 ARG QB 133 no 40.0 98.3 0.052 0.053 0.001 24 13 no 0.066 0 0
1 170 PRO QB 157 no 100.0 100.0 2.001 2.002 0.000 20 10 no 0.026 0 0
1 170 PRO QD 195 no 55.0 100.0 0.161 0.161 0.000 9 7 no 0.010 0 0
1 174 MET QG 38 no 100.0 99.8 0.451 0.451 0.001 49 31 no 0.085 0 0
1 175 PHE QB 146 no 45.0 100.0 0.049 0.049 0.000 22 14 no 0.000 0 0
1 176 ARG QB 154 no 55.0 99.1 0.094 0.095 0.001 21 13 no 0.077 0 0
1 176 ARG QG 183 no 10.0 8.3 0.000 0.000 0.000 13 9 no 0.061 0 0
1 177 CYS QB 117 no 100.0 100.0 0.128 0.128 0.000 26 7 no 0.020 0 0
1 181 ARG QD 145 no 5.0 8.4 0.000 0.001 0.001 22 10 no 0.076 0 0
1 181 ARG QG 135 no 100.0 99.4 0.581 0.584 0.003 24 20 no 0.141 0 0
1 182 ARG QB 89 no 100.0 99.8 0.279 0.280 0.000 31 22 no 0.067 0 0
1 182 ARG QG 102 no 85.0 99.7 0.723 0.725 0.002 28 13 no 0.150 0 0
1 183 LEU QD 192 no 60.0 100.0 0.122 0.122 0.000 11 8 no 0.000 0 0
1 184 ILE QG 142 no 20.0 100.0 0.003 0.003 0.000 23 13 no 0.000 0 0
1 185 LEU QB 152 no 95.0 100.0 0.197 0.197 0.000 21 10 no 0.000 0 0
1 185 LEU QD 68 no 100.0 100.0 7.979 7.980 0.001 36 25 no 0.069 0 0
1 186 ILE QG 22 no 100.0 100.0 3.768 3.768 0.001 57 37 no 0.080 0 0
1 187 ARG QB 130 no 85.0 49.3 0.000 0.000 0.000 25 14 no 0.073 0 0
1 187 ARG QD 158 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 188 GLU QB 81 no 80.0 100.0 0.627 0.627 0.000 33 21 no 0.033 0 0
1 189 ASP QB 139 no 15.0 22.9 0.000 0.000 0.000 23 9 no 0.023 0 0
1 190 VAL QG 169 no 100.0 100.0 0.430 0.430 0.000 17 5 no 0.028 0 0
1 191 HIS QB 41 no 100.0 99.5 0.089 0.089 0.000 47 33 no 0.073 0 0
1 194 PHE QB 36 no 100.0 100.0 0.915 0.915 0.000 49 24 no 0.052 0 0
1 195 GLU QB 111 no 100.0 99.6 0.021 0.021 0.000 27 11 no 0.025 0 0
1 195 GLU QG 104 no 80.0 99.1 0.173 0.175 0.002 28 16 no 0.104 0 0
1 196 GLN QE 116 no 5.0 99.5 0.003 0.003 0.000 26 7 no 0.012 0 0
1 196 GLN QG 97 no 10.0 100.0 0.000 0.000 0.000 29 12 no 0.000 0 0
1 198 GLY QA 180 no 100.0 0.0 0.000 0.000 0.000 13 4 no 0.000 0 0
1 199 LEU QB 53 no 95.0 100.0 0.073 0.073 0.000 42 30 no 0.016 0 0
1 199 LEU QD 1 no 100.0 100.0 3.235 3.235 0.000 98 30 no 0.034 0 0
1 201 GLY QA 170 no 40.0 100.0 0.096 0.096 0.000 17 10 no 0.011 0 0
1 202 PHE QB 92 no 100.0 100.0 1.253 1.254 0.000 30 11 no 0.059 0 0
1 204 VAL QG 16 no 100.0 100.0 4.956 4.957 0.000 60 24 no 0.029 0 0
1 205 TYR QB 110 no 45.0 100.0 0.151 0.151 0.000 27 11 no 0.026 0 0
1 209 GLY QA 125 no 65.0 100.0 0.123 0.124 0.000 25 2 no 0.024 0 0
1 210 TRP QB 74 no 95.0 100.0 0.503 0.503 0.000 34 10 no 0.014 0 0
1 213 LEU QB 126 no 100.0 100.0 0.353 0.353 0.000 25 9 no 0.037 0 0
1 213 LEU QD 151 no 100.0 100.0 2.744 2.744 0.000 21 9 no 0.035 0 0
1 214 GLU QB 174 no 100.0 0.0 0.000 0.000 0.000 16 9 no 0.000 0 0
1 215 LEU QD 181 no 25.0 99.8 0.035 0.035 0.000 13 5 no 0.031 0 0
stop_
save_
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