Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598060 | 2mqq RC | 25043 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mqq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 228
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18653.992
_Stereo_assign_list.Total_e_high_states 18724.646
_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 GLY QA 190 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.660 0 1
1 7 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 PRO QD 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 10 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 10 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.015 0 0
1 12 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.039 0 0
1 13 TYR QB 83 no 70.0 99.6 0.042 0.042 0.000 10 0 no 0.055 0 0
1 14 GLY QA 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 28 no 100.0 99.8 0.850 0.852 0.002 17 2 no 0.120 0 0
1 15 LEU QD 51 no 10.0 100.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 17 GLN QE 46 no 100.0 98.8 0.622 0.629 0.007 14 0 no 0.187 0 0
1 17 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 LYS QB 57 no 100.0 100.0 0.484 0.484 0.000 13 3 no 0.000 0 0
1 19 LYS QD 49 no 100.0 99.4 0.767 0.771 0.004 14 1 no 0.235 0 0
1 19 LYS QE 108 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.250 0 0
1 19 LYS QG 75 no 95.0 100.0 0.122 0.122 0.000 11 0 no 0.000 0 0
1 20 MET QB 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 MET QG 142 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASN QB 159 no 95.0 100.0 0.599 0.599 0.000 5 3 no 0.000 0 0
1 21 ASN QD 69 no 100.0 99.6 1.231 1.235 0.004 12 3 no 0.184 0 0
1 22 CYS QB 194 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 ASP QB 141 no 95.0 99.9 1.216 1.217 0.001 6 0 no 0.108 0 0
1 24 ARG QD 66 no 95.0 99.0 0.578 0.584 0.006 12 1 no 0.138 0 0
1 25 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
1 26 PHE QB 189 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QD 228 no 70.0 99.4 0.142 0.143 0.001 1 1 no 0.136 0 0
1 28 VAL QG 5 no 5.0 85.4 0.076 0.089 0.013 25 9 no 0.137 0 0
1 29 PHE QB 42 no 100.0 99.7 1.913 1.918 0.005 15 5 no 0.105 0 0
1 30 CYS QB 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 150 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.153 0 0
1 31 LEU QD 11 no 100.0 100.0 1.857 1.858 0.001 22 10 no 0.094 0 0
1 32 TYR QB 23 no 100.0 100.0 1.270 1.271 0.001 18 3 no 0.066 0 0
1 33 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 ASN QD 140 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 35 VAL QG 139 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 GLU QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 45 no 95.0 99.6 0.183 0.183 0.001 14 0 no 0.057 0 0
1 37 LYS QD 188 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.147 0 0
1 37 LYS QE 138 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.098 0 0
1 38 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 40 PHE QB 68 no 40.0 100.0 0.011 0.011 0.000 12 3 no 0.000 0 0
1 41 MET QG 197 no 10.0 100.0 0.252 0.252 0.000 3 0 no 0.019 0 0
1 42 LYS QB 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QD 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QE 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LYS QG 219 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.322 0 0
1 44 LYS QB 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 149 no 100.0 100.0 1.061 1.061 0.000 6 2 no 0.000 0 0
1 46 GLY QA 32 no 100.0 100.0 0.000 0.000 0.000 17 6 no 0.036 0 0
1 49 MET QG 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.000 0 0
1 52 MET QB 74 no 100.0 99.9 1.642 1.643 0.002 11 0 no 0.111 0 0
1 55 GLY QA 119 no 100.0 99.0 0.601 0.608 0.006 7 0 no 0.167 0 0
1 56 TYR QB 215 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 59 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ARG QB 147 no 45.0 100.0 0.009 0.009 0.000 6 1 no 0.000 0 0
1 60 ARG QD 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 64 HIS QB 214 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
1 65 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 LEU QD 20 no 90.0 99.6 0.584 0.586 0.002 19 7 no 0.154 0 0
1 66 ASN QB 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 66 ASN QD 95 no 35.0 89.0 0.001 0.001 0.000 9 4 no 0.027 0 0
1 67 ASN QD 18 no 70.0 98.6 0.262 0.266 0.004 19 4 no 0.123 0 0
1 68 ASN QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ASN QD 102 no 85.0 98.3 0.366 0.372 0.006 8 0 no 0.159 0 0
1 69 PHE QB 118 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.033 0 0
1 70 MET QB 27 no 95.0 97.6 0.118 0.121 0.003 17 2 no 0.184 0 0
1 70 MET QG 124 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.019 0 0
1 71 PHE QB 182 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.083 0 0
1 72 GLY QA 91 no 100.0 99.8 1.122 1.124 0.002 9 0 no 0.112 0 0
1 73 GLN QB 155 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 LYS QB 13 no 100.0 99.8 1.386 1.388 0.002 20 0 no 0.127 0 0
1 74 LYS QG 12 no 90.0 99.1 0.154 0.155 0.001 21 0 no 0.076 0 0
1 75 MET QG 213 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 78 CYS QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 22 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.085 0 0
1 80 SER QB 6 no 100.0 99.9 1.492 1.494 0.001 24 2 no 0.089 0 0
1 81 LYS QG 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 GLN QE 125 no 95.0 86.8 0.030 0.034 0.005 7 2 no 0.495 0 0
1 83 PRO QD 158 no 95.0 97.1 1.123 1.157 0.034 5 2 no 0.495 0 0
1 83 PRO QG 180 no 5.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 86 MET QG 157 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 87 PRO QD 193 no 65.0 99.9 0.353 0.353 0.000 4 2 no 0.075 0 0
1 88 GLY QA 212 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLN QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 SER QB 52 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.121 0 0
1 92 GLY QA 87 no 35.0 100.0 0.213 0.213 0.000 10 2 no 0.000 0 0
1 93 LEU QB 17 no 100.0 99.6 1.759 1.767 0.007 20 7 no 0.182 0 0
1 93 LEU QD 1 no 100.0 99.9 4.860 4.864 0.004 50 12 no 0.102 0 0
1 94 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 95 ASP QB 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 CYS QB 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 TYR QB 111 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.121 0 0
1 101 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QE 109 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 101 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 102 ASP QB 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 PHE QB 90 no 100.0 100.0 1.300 1.300 0.000 9 0 no 0.041 0 0
1 104 SER QB 210 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QB 209 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLU QG 208 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASN QB 207 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ASN QD 206 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASN QB 205 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PHE QB 174 no 100.0 98.5 0.317 0.322 0.005 4 0 no 0.188 0 0
1 114 PRO QD 191 no 95.0 100.0 1.494 1.494 0.000 4 1 no 0.040 0 0
1 114 PRO QG 117 no 50.0 89.4 0.040 0.045 0.005 7 0 no 0.087 0 0
1 115 GLU QB 123 no 65.0 99.9 0.409 0.409 0.000 7 1 no 0.074 0 0
1 115 GLU QG 92 no 95.0 99.8 1.042 1.044 0.002 9 2 no 0.182 0 0
1 116 GLN QB 64 no 100.0 100.0 1.302 1.302 0.000 12 0 no 0.088 0 0
1 119 LYS QD 204 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 LYS QG 43 no 55.0 86.6 0.030 0.035 0.005 14 0 no 0.168 0 0
1 120 ASN QD 101 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.127 0 0
1 122 ILE QG 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 125 PRO QB 154 no 100.0 99.1 0.217 0.219 0.002 5 0 no 0.113 0 0
1 126 SER QB 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 ASN QB 55 no 100.0 100.0 1.015 1.015 0.000 13 1 no 0.034 0 0
1 127 ASN QD 41 no 100.0 100.0 0.706 0.706 0.000 15 5 no 0.033 0 0
1 128 VAL QG 54 no 5.0 0.4 0.000 0.010 0.010 13 1 no 0.160 0 0
1 129 LEU QB 31 no 100.0 99.8 1.183 1.186 0.003 17 5 no 0.110 0 0
1 129 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.010 0 0
1 130 HIS QB 122 no 100.0 100.0 0.962 0.962 0.000 7 1 no 0.000 0 0
1 131 PHE QB 67 no 80.0 97.2 0.027 0.028 0.001 12 2 no 0.126 0 0
1 132 PHE QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASN QB 146 no 100.0 100.0 0.337 0.337 0.000 6 1 no 0.000 0 0
1 136 LEU QD 171 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 137 GLU QB 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.059 0 0
1 140 GLU QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 141 GLU QG 63 no 100.0 99.8 1.089 1.091 0.002 12 0 no 0.105 0 0
1 142 ASN QB 202 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 142 ASN QD 21 no 100.0 99.6 1.907 1.915 0.007 19 8 no 0.110 0 0
1 143 PHE QB 116 no 100.0 99.7 0.831 0.834 0.003 7 0 no 0.072 0 0
1 144 PHE QB 58 no 100.0 99.5 0.701 0.705 0.004 13 4 no 0.106 0 0
1 145 GLU QB 126 no 100.0 98.4 0.169 0.171 0.003 7 3 no 0.104 0 0
1 145 GLU QG 48 no 100.0 100.0 2.010 2.011 0.001 14 1 no 0.106 0 0
1 146 ILE QG 47 no 100.0 100.0 0.227 0.227 0.000 14 1 no 0.000 0 0
1 147 CYS QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 ASP QB 99 no 60.0 100.0 0.059 0.059 0.000 8 0 no 0.000 0 0
1 149 GLU QB 201 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 GLU QG 167 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 150 LEU QB 9 no 10.0 97.9 0.004 0.004 0.000 22 8 no 0.042 0 0
1 150 LEU QD 26 no 95.0 100.0 0.145 0.145 0.000 18 8 no 0.030 0 0
1 152 VAL QG 8 no 35.0 73.1 0.019 0.025 0.007 22 4 no 0.140 0 0
1 153 LYS QB 79 no 70.0 99.9 1.887 1.889 0.002 10 0 no 0.170 0 0
1 153 LYS QD 98 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.229 0 0
1 154 ARG QD 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 155 PRO QB 7 no 100.0 100.0 0.954 0.954 0.000 22 0 no 0.019 0 0
1 158 VAL QG 62 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.081 0 0
1 159 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 159 LYS QG 165 no 100.0 0.0 0.001 3496.081 3496.080 4 0 yes 43.257 40 40
1 160 VAL QG 115 no 40.0 100.0 0.317 0.317 0.000 7 0 no 0.000 0 0
1 162 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 164 LYS QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 LYS QG 73 no 55.0 98.8 0.018 0.018 0.000 11 0 no 0.045 0 0
1 166 GLU QB 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 166 GLU QG 114 no 20.0 98.5 0.056 0.056 0.001 7 0 no 0.072 0 0
1 167 ARG QB 97 no 0.0 0.0 0.000 3378.142 3378.141 8 0 yes 43.071 40 40
1 167 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 170 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 171 GLY QA 196 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 172 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 173 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 174 GLU QB 53 no 95.0 100.0 0.417 0.417 0.000 13 0 no 0.000 0 0
1 174 GLU QG 29 no 100.0 100.0 0.845 0.845 0.000 17 4 no 0.000 0 0
1 175 TRP QB 24 no 100.0 100.0 0.241 0.241 0.000 18 4 no 0.000 0 0
1 177 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 179 SER QB 60 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.117 0 0
1 180 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 182 LEU QB 89 no 100.0 100.0 0.089 0.089 0.000 9 0 no 0.000 0 0
1 182 LEU QD 35 no 90.0 99.9 0.030 0.030 0.000 16 7 no 0.019 0 0
1 183 GLU QB 88 no 85.0 98.4 0.044 0.045 0.001 9 0 no 0.115 0 0
1 183 GLU QG 153 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 185 LEU QB 85 no 100.0 99.9 0.579 0.580 0.001 10 1 no 0.094 0 0
1 185 LEU QD 16 no 20.0 92.8 0.066 0.071 0.005 20 6 no 0.150 0 0
1 186 GLY QA 59 no 95.0 94.0 0.200 0.213 0.013 12 0 no 0.172 0 0
1 187 PHE QB 10 no 90.0 99.9 0.036 0.036 0.000 22 10 no 0.031 0 0
1 188 LEU QB 19 no 90.0 99.9 1.318 1.319 0.001 19 5 no 0.094 0 0
1 188 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 190 HIS QB 163 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 191 TYR QB 39 no 95.0 99.8 0.159 0.159 0.000 15 1 no 0.060 0 0
1 192 GLN QB 145 no 35.0 100.0 0.008 0.008 0.000 6 1 no 0.000 0 0
1 192 GLN QG 121 no 40.0 99.6 0.040 0.040 0.000 7 1 no 0.048 0 0
1 193 MET QB 77 no 100.0 100.0 4.346 4.348 0.002 11 3 no 0.106 0 0
1 193 MET QG 4 no 100.0 99.8 0.398 0.399 0.001 26 9 no 0.082 0 0
1 194 LYS QB 120 no 95.0 100.0 0.146 0.146 0.000 7 1 no 0.000 0 0
1 194 LYS QG 40 no 95.0 97.2 0.080 0.082 0.002 15 5 no 0.098 0 0
1 195 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.051 0 0
1 195 ASN QD 84 no 90.0 99.4 0.773 0.778 0.005 10 1 no 0.186 0 0
1 196 PRO QB 152 no 80.0 98.9 0.127 0.128 0.001 5 0 no 0.123 0 0
1 196 PRO QG 195 no 60.0 100.0 0.279 0.279 0.000 3 0 no 0.000 0 0
1 197 ASN QB 198 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 198 GLY QA 227 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 199 PRO QD 76 no 100.0 100.0 1.026 1.027 0.000 11 3 no 0.069 0 0
1 199 PRO QG 129 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 200 TYR QB 128 no 35.0 100.0 0.023 0.023 0.000 7 6 no 0.000 0 0
1 201 PRO QB 105 no 100.0 99.9 1.190 1.191 0.001 8 1 no 0.093 0 0
1 201 PRO QD 94 no 90.0 100.0 0.006 0.006 0.000 9 4 no 0.000 0 0
1 201 PRO QG 192 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 202 TYR QB 127 no 100.0 100.0 4.808 4.810 0.002 7 5 no 0.106 0 0
1 204 LEU QB 70 no 100.0 100.0 0.571 0.571 0.000 12 4 no 0.000 0 0
1 204 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 205 LYS QG 113 no 80.0 100.0 0.008 0.008 0.000 7 0 no 0.000 0 0
1 206 LEU QB 93 no 55.0 97.7 0.235 0.240 0.005 9 3 no 0.330 0 0
1 206 LEU QD 14 no 5.0 81.3 0.004 0.005 0.001 20 2 no 0.102 0 0
1 207 CYS QB 151 no 100.0 0.0 0.000 989.887 989.887 6 4 yes 25.077 40 40
1 208 PHE QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 209 SER QB 148 no 55.0 100.0 0.012 0.012 0.000 6 2 no 0.000 0 0
1 212 GLN QE 106 no 5.0 29.8 0.003 0.012 0.008 8 2 no 0.390 0 0
1 212 GLN QG 86 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.091 0 0
1 213 HIS QB 38 no 50.0 91.1 0.088 0.096 0.009 15 0 no 0.211 0 0
2 1 A Q5' 3 no 100.0 82.9 0.145 0.175 0.030 26 4 no 0.179 0 0
2 2 C Q5' 50 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.029 0 0
2 3 A Q5' 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 C Q5' 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
2 5 A Q5' 2 yes 100.0 0.0 2.184 10791.694 10789.511 30 2 yes 37.992 217 244
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