NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
543977 |
2lqw   |
18333 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lqw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 194
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.5
_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 1.224
_Stereo_assign_list.Total_e_high_states 419.291
_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 11 ARG QH1 183 no 95.0 100.0 0.293 0.293 0.000 1 0 no 0.000 0 0
1 14 TRP QB 52 no 100.0 100.0 0.357 0.357 0.000 8 0 no 0.000 0 0
1 15 TYR QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 51 no 100.0 100.0 0.943 0.943 0.000 8 0 no 0.000 0 0
1 19 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 21 ARG QH1 23 no 100.0 99.5 2.021 2.030 0.009 14 9 no 0.136 0 0
1 21 ARG QH2 27 no 100.0 99.9 0.418 0.418 0.000 13 5 no 0.042 0 0
1 22 GLN QE 182 no 80.0 100.0 0.168 0.168 0.000 1 0 no 0.021 0 0
1 27 ARG QH1 129 no 40.0 99.9 0.133 0.133 0.000 3 1 no 0.046 0 0
1 27 ARG QH2 181 no 40.0 99.9 0.370 0.370 0.000 1 0 no 0.064 0 0
1 28 LEU QD 24 no 40.0 90.2 0.020 0.022 0.002 13 0 no 0.184 0 0
1 30 GLY QA 125 no 55.0 99.7 0.904 0.907 0.003 3 0 no 0.160 0 0
1 32 ARG QH1 79 no 100.0 100.0 0.102 0.102 0.000 6 4 no 0.000 0 0
1 32 ARG QH2 78 no 100.0 100.0 0.203 0.203 0.000 6 4 no 0.000 0 0
1 34 GLY QA 33 no 100.0 99.9 1.179 1.180 0.001 11 0 no 0.058 0 0
1 36 PHE QD 180 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 LEU QD 14 no 100.0 100.0 1.230 1.230 0.000 18 3 no 0.026 0 0
1 39 ARG QH1 77 no 100.0 99.9 2.581 2.583 0.002 6 2 no 0.122 0 0
1 39 ARG QH2 26 no 100.0 99.9 4.030 4.035 0.005 13 5 no 0.101 0 0
1 46 GLY QA 147 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 72 no 35.0 55.6 0.008 0.015 0.007 6 1 no 0.259 0 0
1 50 LEU QD 9 no 100.0 100.0 3.612 3.612 0.000 20 1 no 0.071 0 0
1 55 ASN QD 179 no 25.0 100.0 0.045 0.045 0.000 1 0 no 0.000 0 0
1 57 ARG QH2 178 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.082 0 0
1 58 VAL QG 124 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 TYR QD 19 no 100.0 100.0 21.966 21.966 0.000 14 1 no 0.033 0 0
1 61 TYR QE 50 no 100.0 100.0 16.663 16.663 0.000 8 0 no 0.059 0 0
1 62 ILE QG 194 no 10.0 25.8 0.002 0.009 0.007 1 1 no 0.259 0 0
1 64 ASN QD 177 no 50.0 98.0 0.114 0.116 0.002 1 0 no 0.210 0 0
1 66 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 68 ASN QD 146 no 10.0 74.1 0.000 0.000 0.000 2 0 no 0.030 0 0
1 70 ARG QH1 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QH2 144 no 100.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
1 78 PHE QD 61 no 75.0 92.6 0.353 0.381 0.028 7 1 no 0.399 0 0
1 78 PHE QE 71 no 65.0 73.9 0.017 0.023 0.006 6 1 no 0.292 0 0
1 84 LEU QD 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 PHE QD 43 no 95.0 99.9 4.206 4.212 0.006 9 2 no 0.292 0 0
1 87 PHE QE 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 TYR QD 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 92 TYR QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLY QA 174 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 SER QB 123 no 35.0 86.2 0.023 0.027 0.004 3 0 no 0.262 0 0
1 116 PRO QD 173 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.367 0 0
1 122 GLU QB 97 no 75.0 73.0 0.043 0.059 0.016 4 0 no 0.392 0 0
1 122 GLU QG 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 ASP QB 143 no 35.0 66.8 0.036 0.054 0.018 2 0 no 0.397 0 0
1 125 LEU QB 142 no 45.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 126 GLU QG 141 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.256 0 0
1 127 TYR QB 39 no 100.0 98.0 0.201 0.205 0.004 10 3 no 0.147 0 0
1 127 TYR QD 42 no 100.0 99.9 21.696 21.707 0.012 9 2 no 0.343 0 0
1 127 TYR QE 91 no 100.0 99.9 16.902 16.911 0.009 5 1 no 0.397 0 0
1 129 ARG QB 76 no 85.0 99.9 0.141 0.141 0.000 6 2 no 0.047 0 0
1 129 ARG QD 75 no 75.0 99.9 1.307 1.309 0.002 6 2 no 0.117 0 0
1 129 ARG QG 105 no 80.0 99.2 0.418 0.421 0.003 4 1 no 0.247 0 0
1 131 LEU QB 70 no 100.0 100.0 2.476 2.476 0.000 6 1 no 0.017 0 0
1 132 TYR QB 31 no 80.0 56.0 0.183 0.327 0.144 12 8 no 0.384 0 0
1 132 TYR QD 74 yes 80.0 69.4 0.117 0.169 0.052 6 2 no 0.384 0 0
1 132 TYR QE 128 no 20.0 47.1 0.001 0.002 0.001 3 1 no 0.115 0 0
1 133 ASP QB 73 no 100.0 99.9 4.996 4.998 0.003 6 2 no 0.207 0 0
1 134 PHE QD 41 no 90.0 96.4 0.031 0.032 0.001 9 1 no 0.146 0 0
1 134 PHE QE 122 no 90.0 98.7 0.043 0.044 0.001 3 0 no 0.097 0 0
1 135 PRO QB 104 no 100.0 100.0 0.299 0.299 0.000 4 1 no 0.000 0 0
1 135 PRO QD 193 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 135 PRO QG 192 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 136 GLY QA 46 no 10.0 89.5 0.069 0.077 0.008 9 3 no 0.369 0 0
1 137 ASN QB 151 no 95.0 87.4 0.047 0.054 0.007 2 1 no 0.369 0 0
1 138 ASP QB 140 no 70.0 85.0 0.034 0.040 0.006 2 0 no 0.390 0 0
1 140 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 140 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 ASP QB 127 no 75.0 39.7 0.005 0.012 0.007 3 1 no 0.249 0 0
1 142 LEU QB 35 no 90.0 100.0 0.166 0.166 0.000 10 0 no 0.000 0 0
1 143 PRO QB 66 no 95.0 97.2 0.221 0.227 0.006 6 0 no 0.348 0 0
1 143 PRO QD 103 no 100.0 99.8 0.003 0.003 0.000 4 1 no 0.114 0 0
1 143 PRO QG 90 no 55.0 97.3 0.024 0.025 0.001 5 1 no 0.083 0 0
1 144 PHE QD 17 no 95.0 98.5 2.703 2.745 0.042 14 0 no 0.735 0 2
1 144 PHE QE 21 no 95.0 96.7 0.140 0.145 0.005 14 6 no 0.224 0 0
1 145 LYS QB 55 no 80.0 97.9 0.748 0.763 0.016 8 3 no 0.353 0 0
1 145 LYS QD 139 no 5.0 98.5 0.026 0.026 0.000 2 0 no 0.087 0 0
1 145 LYS QE 191 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 145 LYS QG 138 no 50.0 87.4 0.073 0.084 0.011 2 0 no 0.356 0 0
1 146 LYS QB 110 no 90.0 99.5 0.182 0.183 0.001 4 2 no 0.130 0 0
1 146 LYS QD 94 no 40.0 92.1 0.348 0.378 0.030 5 3 no 0.371 0 0
1 146 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 146 LYS QG 112 no 30.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 147 GLY QA 53 no 80.0 100.0 0.448 0.448 0.000 8 2 no 0.000 0 0
1 148 GLU QB 121 no 90.0 49.2 0.001 0.003 0.001 3 0 no 0.223 0 0
1 148 GLU QG 150 no 40.0 88.1 0.048 0.054 0.006 2 1 no 0.314 0 0
1 150 LEU QB 16 no 100.0 100.0 4.162 4.163 0.001 14 0 no 0.104 0 0
1 150 LEU QD 13 no 100.0 98.7 0.466 0.472 0.006 18 0 no 0.135 0 0
1 154 GLU QG 137 no 30.0 100.0 0.027 0.027 0.000 2 0 no 0.000 0 0
1 155 LYS QB 45 no 95.0 97.7 1.015 1.039 0.024 9 3 no 0.406 0 0
1 155 LYS QD 69 no 80.0 98.9 1.419 1.435 0.016 6 1 no 0.317 0 0
1 155 LYS QE 156 no 45.0 60.5 0.005 0.009 0.004 2 2 no 0.156 0 0
1 155 LYS QG 109 no 45.0 72.3 0.052 0.072 0.020 4 2 no 0.539 0 1
1 156 PRO QB 102 no 45.0 100.0 0.023 0.023 0.000 4 1 no 0.000 0 0
1 156 PRO QD 30 no 80.0 50.4 0.013 0.025 0.013 12 3 no 0.539 0 1
1 156 PRO QG 44 no 90.0 99.8 2.297 2.301 0.004 9 3 no 0.103 0 0
1 157 GLU QB 25 no 100.0 100.0 3.975 3.975 0.000 13 2 no 0.006 0 0
1 157 GLU QG 62 no 90.0 100.0 1.680 1.681 0.000 7 2 no 0.076 0 0
1 158 GLU QB 136 no 45.0 24.9 0.001 0.004 0.003 2 0 no 0.171 0 0
1 159 GLN QG 169 no 90.0 98.2 0.003 0.003 0.000 1 0 no 0.216 0 0
1 160 TRP QB 20 no 100.0 100.0 0.694 0.694 0.000 14 2 no 0.000 0 0
1 161 TRP QB 18 no 100.0 100.0 0.832 0.832 0.000 14 1 no 0.000 0 0
1 162 SER QB 38 no 80.0 97.6 0.548 0.561 0.013 10 2 no 0.275 0 0
1 164 ARG QD 60 no 100.0 100.0 1.599 1.600 0.000 7 1 no 0.060 0 0
1 164 ARG QG 49 no 100.0 100.0 0.820 0.820 0.000 8 0 no 0.000 0 0
1 164 ARG QH1 120 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 164 ARG QH2 135 no 25.0 96.4 0.093 0.096 0.003 2 0 no 0.238 0 0
1 165 ASN QB 59 no 70.0 58.6 0.103 0.175 0.072 7 1 no 0.495 0 0
1 165 ASN QD 89 no 70.0 100.0 0.010 0.010 0.000 5 1 no 0.000 0 0
1 166 LYS QB 88 no 55.0 100.0 0.283 0.283 0.000 5 1 no 0.000 0 0
1 166 LYS QD 131 no 5.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 166 LYS QE 190 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 166 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 167 ASP QB 168 no 50.0 46.7 0.019 0.041 0.022 1 0 no 0.338 0 0
1 168 GLY QA 101 no 30.0 100.0 0.082 0.082 0.000 4 1 no 0.000 0 0
1 169 ARG QB 93 no 100.0 100.0 0.053 0.053 0.000 5 3 no 0.725 0 2
1 169 ARG QD 107 no 35.0 100.0 0.048 0.048 0.000 4 2 no 0.000 0 0
1 169 ARG QG 68 no 30.0 100.0 0.019 0.019 0.000 6 1 no 0.000 0 0
1 169 ARG QH1 189 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 169 ARG QH2 188 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 170 VAL QG 37 no 40.0 99.6 0.317 0.318 0.001 10 1 no 0.125 0 0
1 171 GLY QA 6 no 55.0 46.1 0.005 0.011 0.006 22 1 no 0.199 0 0
1 172 MET QB 36 no 95.0 99.8 0.355 0.356 0.001 10 1 no 0.100 0 0
1 172 MET QG 29 no 100.0 99.9 6.565 6.571 0.006 12 2 no 0.155 0 0
1 174 PRO QD 56 no 95.0 100.0 0.216 0.216 0.000 8 4 no 0.000 0 0
1 174 PRO QG 22 no 100.0 99.9 2.687 2.690 0.003 14 8 no 0.224 0 0
1 175 VAL QG 34 no 100.0 100.0 2.607 2.607 0.000 11 1 no 0.000 0 0
1 176 PRO QB 92 no 100.0 100.0 0.350 0.350 0.000 5 3 no 0.000 0 0
1 176 PRO QD 54 no 100.0 100.0 0.341 0.341 0.000 8 3 no 0.000 0 0
1 176 PRO QG 63 no 70.0 100.0 0.650 0.650 0.000 7 3 no 0.024 0 0
1 177 TYR QB 11 no 90.0 99.5 4.956 4.982 0.025 20 11 no 0.525 0 1
1 177 TYR QD 4 no 100.0 100.0 89.108 89.111 0.003 29 11 no 0.092 0 0
1 177 TYR QE 15 no 100.0 100.0 48.326 48.326 0.001 16 6 no 0.055 0 0
1 178 VAL QG 5 no 60.0 91.7 0.942 1.028 0.086 25 2 no 0.490 0 0
1 179 GLU QB 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 180 LYS QB 100 no 40.0 100.0 0.020 0.020 0.000 4 1 no 0.000 0 0
1 180 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 180 LYS QG 87 no 15.0 100.0 0.017 0.017 0.000 5 1 no 0.000 0 0
1 181 LEU QB 134 no 40.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 182 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.034 0 0
1 183 ARG QB 99 no 10.0 74.4 0.002 0.002 0.001 4 1 no 0.111 0 0
1 183 ARG QD 111 no 25.0 38.0 0.000 0.001 0.001 4 3 no 0.093 0 0
1 183 ARG QG 166 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 183 ARG QH1 187 no 40.0 98.7 0.053 0.054 0.001 1 1 no 0.093 0 0
1 183 ARG QH2 186 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 185 SER QB 165 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 186 PRO QB 126 no 40.0 90.4 0.063 0.070 0.007 3 1 no 0.367 0 0
1 186 PRO QD 149 no 35.0 95.7 0.014 0.014 0.001 2 1 no 0.111 0 0
1 186 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 187 HIS QB 86 no 30.0 32.0 0.081 0.253 0.172 5 1 no 0.514 0 6
1 188 GLY QA 85 no 5.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 189 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 189 LYS QD 130 no 100.0 100.0 0.000 0.000 0.000 3 2 no 0.092 0 0
1 189 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 189 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 190 HIS QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 198 TYR QB 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 203 PRO QB 185 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 203 PRO QG 184 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 211 GLN QB 161 no 95.0 90.9 0.060 0.066 0.006 1 0 no 0.554 0 1
1 221 GLY QA 160 no 75.0 29.7 0.020 0.068 0.048 1 0 no 0.498 0 0
1 222 SER QB 159 no 35.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 230 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 235 ASN QD 95 no 45.0 99.9 0.089 0.089 0.000 4 0 no 0.028 0 0
1 236 GLY QA 133 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 239 PHE QD 82 no 85.0 96.4 0.289 0.300 0.011 5 0 no 0.335 0 0
1 239 PHE QE 119 no 75.0 98.8 0.072 0.073 0.001 3 0 no 0.132 0 0
1 244 GLN QE 132 no 70.0 98.9 0.557 0.563 0.006 2 0 no 0.313 0 0
1 246 ARG QH1 58 no 100.0 99.8 1.443 1.446 0.002 7 0 no 0.125 0 0
1 246 ARG QH2 65 no 100.0 100.0 0.530 0.530 0.000 6 0 no 0.066 0 0
1 247 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 251 TYR QD 81 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.099 0 0
1 251 TYR QE 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 258 LEU QD 1 no 100.0 99.8 5.500 5.513 0.012 61 29 no 0.214 0 0
1 260 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 261 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 264 VAL QG 3 no 100.0 99.9 1.685 1.686 0.001 32 16 no 0.060 0 0
1 266 VAL QG 8 no 50.0 94.7 0.468 0.494 0.026 21 2 no 0.473 0 0
1 270 ASN QD 48 no 75.0 95.5 0.340 0.357 0.016 8 0 no 0.568 0 1
1 272 ASN QD 117 no 75.0 95.9 0.675 0.704 0.029 3 0 no 0.504 0 1
1 273 GLY QA 116 no 65.0 100.0 0.098 0.098 0.000 3 0 no 0.000 0 0
1 277 GLY QA 67 no 20.0 100.0 0.306 0.306 0.000 6 1 no 0.035 0 0
1 279 VAL QG 12 no 50.0 57.6 0.033 0.058 0.024 19 7 no 0.506 0 1
1 280 ASN QD 115 no 20.0 99.1 0.106 0.107 0.001 3 0 no 0.103 0 0
1 281 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 282 ARG QH1 47 no 35.0 99.8 0.058 0.058 0.000 8 0 no 0.038 0 0
1 282 ARG QH2 113 no 100.0 100.0 0.255 0.255 0.000 3 0 no 0.027 0 0
1 284 GLY QA 40 no 65.0 100.0 0.036 0.036 0.000 9 0 no 0.000 0 0
1 286 PHE QD 10 no 100.0 100.0 67.399 67.399 0.000 20 6 no 0.000 0 0
1 286 PHE QE 7 no 100.0 100.0 41.794 41.802 0.008 22 6 no 0.253 0 0
1 291 VAL QG 2 no 100.0 99.2 1.095 1.104 0.009 40 13 no 0.253 0 0
1 294 PHE QD 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 294 PHE QE 64 no 95.0 98.8 0.875 0.886 0.011 6 0 no 0.462 0 0
stop_
save_
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