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 |
|
|
369971 |
1bf8   |
4070 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bf8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 181
_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 0.357
_Stereo_assign_list.Total_e_high_states 47.183
_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 VAL QG 3 no 100.0 100.0 0.240 0.240 0.000 21 4 no 0.000 0 0
1 4 LEU QB 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.072 0 0
1 4 LEU QD 10 no 100.0 100.0 1.590 1.590 0.000 15 7 no 0.000 0 0
1 5 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 8 ARG QB 69 no 100.0 100.0 0.178 0.178 0.000 5 0 no 0.011 0 0
1 9 VAL QG 18 no 100.0 100.0 0.128 0.128 0.000 11 2 no 0.000 0 0
1 10 ILE QG 171 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.090 0 0
1 11 TYR QB 29 no 100.0 99.8 0.614 0.615 0.001 8 3 no 0.076 0 0
1 12 PRO QB 181 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.070 0 0
1 14 GLY QA 113 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 15 GLN QE 180 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 GLN QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QG 169 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 17 GLN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLN QG 167 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.086 0 0
1 19 GLN QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QE 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 23 no 100.0 98.8 0.165 0.167 0.002 10 3 no 0.061 0 0
1 20 LEU QD 5 no 100.0 100.0 4.864 4.864 0.000 17 5 no 0.000 0 0
1 22 VAL QG 7 no 65.0 100.0 0.025 0.025 0.000 16 4 no 0.000 0 0
1 24 ASN QB 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.060 0 0
1 24 ASN QD 112 no 100.0 97.3 0.140 0.144 0.004 4 0 no 0.075 0 0
1 25 ASN QB 111 no 100.0 99.4 0.357 0.359 0.002 4 0 no 0.058 0 0
1 26 ASP QB 110 no 95.0 0.0 0.000 0.006 0.006 4 0 no 0.109 0 0
1 28 ASN QB 109 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.088 0 0
1 28 ASN QD 124 no 100.0 100.0 0.418 0.418 0.000 3 0 no 0.000 0 0
1 29 SER QB 108 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.083 0 0
1 31 TYR QB 22 no 100.0 99.8 1.190 1.193 0.003 10 1 no 0.077 0 0
1 32 LEU QB 68 no 95.0 99.5 0.089 0.089 0.000 5 0 no 0.058 0 0
1 32 LEU QD 17 no 75.0 100.0 0.061 0.061 0.000 11 1 no 0.000 0 0
1 33 ILE QG 177 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 GLN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLN QE 174 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 SER QB 41 no 95.0 97.7 0.217 0.222 0.005 7 2 no 0.083 0 0
1 36 TRP QB 162 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 37 VAL QG 9 no 100.0 100.0 2.138 2.138 0.000 15 6 no 0.000 0 0
1 38 GLU QG 107 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 39 ASN QD 32 no 30.0 97.4 0.205 0.210 0.005 8 4 no 0.084 0 0
1 41 ASP QB 28 no 70.0 64.9 0.010 0.016 0.006 8 2 no 0.087 0 0
1 42 GLY QA 106 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.072 0 0
1 43 VAL QG 12 no 100.0 100.0 1.825 1.825 0.000 14 6 no 0.000 0 0
1 45 ASP QB 161 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 46 GLY QA 55 no 100.0 99.3 0.756 0.761 0.006 6 0 no 0.099 0 0
1 47 ARG QB 54 no 100.0 99.9 1.945 1.947 0.002 6 0 no 0.080 0 0
1 47 ARG QD 160 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
1 47 ARG QG 105 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.097 0 0
1 48 PHE QB 40 no 100.0 98.7 0.468 0.474 0.006 7 2 no 0.091 0 0
1 49 ILE QG 104 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.081 0 0
1 50 VAL QG 15 no 100.0 100.0 0.205 0.205 0.000 12 3 no 0.000 0 0
1 52 PRO QD 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QB 102 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.084 0 0
1 54 LEU QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 PHE QB 53 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 57 MET QB 101 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.095 0 0
1 58 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLY QA 99 no 95.0 99.5 0.551 0.554 0.003 4 0 no 0.081 0 0
1 60 LYS QB 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 61 LYS QB 52 no 100.0 90.1 0.077 0.086 0.009 6 0 no 0.082 0 0
1 62 GLU QG 26 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 63 ASN QD 156 no 95.0 83.7 0.000 0.000 0.000 2 0 no 0.071 0 0
1 65 LEU QB 51 no 100.0 99.9 2.534 2.538 0.004 6 0 no 0.087 0 0
1 65 LEU QD 31 no 100.0 100.0 0.843 0.843 0.000 8 4 no 0.000 0 0
1 66 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 68 LEU QD 50 no 80.0 100.0 0.680 0.680 0.000 6 0 no 0.000 0 0
1 69 ASP QB 123 no 100.0 98.1 0.075 0.077 0.001 3 0 no 0.083 0 0
1 72 ASN QB 39 no 100.0 98.8 0.253 0.256 0.003 7 2 no 0.085 0 0
1 72 ASN QD 176 no 100.0 99.7 0.338 0.339 0.001 2 2 no 0.085 0 0
1 73 ASN QB 115 no 100.0 95.8 0.155 0.162 0.007 4 1 no 0.091 0 0
1 73 ASN QD 173 no 100.0 99.9 0.804 0.805 0.001 2 1 no 0.079 0 0
1 74 GLN QB 155 no 35.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 74 GLN QG 96 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.087 0 0
1 75 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 LEU QD 11 no 90.0 100.0 0.122 0.122 0.000 14 2 no 0.000 0 0
1 76 PRO QD 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.076 0 0
1 77 GLN QB 154 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.072 0 0
1 77 GLN QE 153 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 77 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 94 no 30.0 95.5 0.164 0.172 0.008 4 0 no 0.083 0 0
1 79 ARG QB 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.077 0 0
1 80 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 81 SER QB 38 no 100.0 99.9 0.293 0.293 0.000 7 2 no 0.068 0 0
1 82 LEU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 2 no 100.0 100.0 0.900 0.900 0.000 21 3 no 0.000 0 0
1 83 PHE QB 42 no 100.0 99.9 0.006 0.006 0.000 7 3 no 0.084 0 0
1 86 ASN QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 19 no 90.0 100.0 0.019 0.019 0.000 11 4 no 0.000 0 0
1 88 LYS QB 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 90 ILE QG 91 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.100 0 0
1 91 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 MET QB 122 no 100.0 98.5 0.148 0.150 0.002 3 0 no 0.076 0 0
1 94 ASP QB 90 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.097 0 0
1 97 LYS QB 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.087 0 0
1 100 GLU QB 49 no 100.0 98.2 0.334 0.340 0.006 6 0 no 0.094 0 0
1 101 ASN QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
1 103 LEU QB 147 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.086 0 0
1 104 GLN QB 88 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.072 0 0
1 107 ILE QG 87 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.078 0 0
1 109 SER QB 59 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.088 0 0
1 112 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QG 25 no 0.0 0.0 0.000 0.002 0.002 10 6 no 0.085 0 0
1 113 LEU QD 1 no 100.0 100.0 0.974 0.974 0.000 24 9 no 0.000 0 0
1 115 TYR QB 117 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 116 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PRO QB 144 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.089 0 0
1 119 LYS QB 86 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.083 0 0
1 120 LEU QD 13 no 100.0 100.0 0.341 0.341 0.000 13 0 no 0.000 0 0
1 122 LEU QB 85 no 100.0 99.9 0.269 0.269 0.000 4 0 no 0.036 0 0
1 122 LEU QD 14 no 15.0 100.0 0.001 0.001 0.000 13 3 no 0.000 0 0
1 123 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.065 0 0
1 125 ASP QB 121 no 100.0 99.3 0.416 0.419 0.003 3 0 no 0.076 0 0
1 126 GLN QB 67 no 100.0 99.2 0.868 0.875 0.007 5 0 no 0.087 0 0
1 126 GLN QE 175 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.079 0 0
1 126 GLN QG 70 no 100.0 99.4 0.386 0.388 0.002 5 2 no 0.079 0 0
1 129 GLU QG 84 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.085 0 0
1 130 LYS QB 83 no 100.0 99.9 0.198 0.198 0.000 4 0 no 0.036 0 0
1 131 LEU QD 4 no 15.0 100.0 0.080 0.080 0.000 18 7 no 0.000 0 0
1 132 ARG QB 142 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 133 PHE QB 36 no 100.0 99.9 1.220 1.221 0.001 7 0 no 0.075 0 0
1 135 ARG QB 48 no 100.0 99.7 0.507 0.508 0.001 6 0 no 0.092 0 0
1 135 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 SER QB 47 no 100.0 95.2 0.324 0.340 0.016 6 0 no 0.092 0 0
1 138 ASN QB 82 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.096 0 0
1 138 ASN QD 179 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 140 LEU QB 140 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.085 0 0
1 140 LEU QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 LEU QB 71 no 100.0 99.9 0.321 0.321 0.000 5 3 no 0.052 0 0
1 142 LEU QD 6 no 100.0 100.0 2.252 2.252 0.000 16 4 no 0.000 0 0
1 143 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 144 ASN QB 66 no 100.0 96.1 0.170 0.177 0.007 5 0 no 0.087 0 0
1 144 ASN QD 125 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.081 0 0
1 145 PRO QD 46 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.078 0 0
1 147 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 TYR QB 114 no 100.0 98.5 0.295 0.299 0.004 4 1 no 0.094 0 0
1 149 TYR QB 116 no 55.0 82.9 0.008 0.010 0.002 4 2 no 0.086 0 0
1 150 LEU QD 16 no 90.0 100.0 0.375 0.375 0.000 12 4 no 0.000 0 0
1 152 VAL QG 8 no 100.0 100.0 0.943 0.943 0.000 16 7 no 0.000 0 0
1 155 LEU QB 137 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 156 ASN QB 35 no 100.0 99.7 1.298 1.302 0.005 7 0 no 0.086 0 0
1 156 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 GLY QA 21 no 100.0 98.4 0.832 0.846 0.013 10 0 no 0.092 0 0
1 160 ARG QB 135 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 160 ARG QD 80 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.094 0 0
1 160 ARG QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 GLU QB 24 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.074 0 0
1 164 ASN QB 79 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.115 0 0
1 164 ASN QD 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 LEU QB 62 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.085 0 0
1 166 LEU QD 172 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 167 VAL QG 37 no 80.0 100.0 1.992 1.992 0.000 7 2 no 0.000 0 0
1 169 PRO QB 120 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.073 0 0
1 169 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 171 GLY QA 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 172 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 173 SER QB 77 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.081 0 0
1 175 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 177 LEU QB 20 no 100.0 93.4 0.085 0.091 0.006 10 0 no 0.071 0 0
1 177 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 178 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 180 ASP QB 45 no 0.0 0.0 0.000 0.007 0.007 6 0 no 0.089 0 0
1 182 GLY QA 76 no 100.0 97.2 0.143 0.147 0.004 4 0 no 0.078 0 0
1 184 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 TYR QB 27 no 5.0 79.3 0.001 0.001 0.000 8 2 no 0.040 0 0
1 191 ASN QB 44 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.081 0 0
1 191 ASN QD 75 no 80.0 100.0 0.076 0.076 0.000 4 0 no 0.000 0 0
1 192 ASP QB 34 no 100.0 99.6 2.644 2.655 0.011 7 0 no 0.102 0 0
1 193 TYR QB 65 no 70.0 97.8 0.095 0.098 0.002 5 0 no 0.085 0 0
1 194 GLY QA 64 no 100.0 99.3 0.168 0.169 0.001 5 0 no 0.076 0 0
1 196 LEU QB 130 no 15.0 58.3 0.003 0.006 0.002 2 0 no 0.110 0 0
1 198 PRO QB 129 no 30.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 199 LYS QB 74 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.079 0 0
1 199 LYS QG 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 200 MET QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 200 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 202 GLY QA 33 no 100.0 99.7 2.914 2.924 0.010 7 0 no 0.092 0 0
1 203 VAL QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 204 MET QB 43 no 80.0 41.7 0.001 0.003 0.002 6 0 no 0.082 0 0
1 204 MET QG 72 no 70.0 99.2 0.475 0.479 0.004 4 0 no 0.090 0 0
stop_
save_
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