NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
536942 |
2lbh   |
17561 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lbh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 228
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.4
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 3.826
_Stereo_assign_list.Total_e_high_states 95.114
_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 228 no 14.3 99.7 0.006 0.006 0.000 1 0 no 0.018 0 0
1 3 LEU QB 127 no 57.1 99.4 0.424 0.426 0.002 4 0 no 0.219 0 0
1 3 LEU QD 153 no 42.9 99.1 0.329 0.332 0.003 3 0 no 0.235 0 0
1 4 ASP QB 188 no 76.2 99.6 0.148 0.148 0.001 2 0 no 0.108 0 0
1 5 LEU QB 159 no 76.2 76.1 0.165 0.216 0.052 3 1 no 0.830 0 1
1 5 LEU QD 133 no 81.0 99.1 3.266 3.295 0.028 4 1 no 0.593 0 1
1 6 ASP QB 56 no 95.2 94.9 1.503 1.583 0.080 8 0 no 0.762 0 1
1 7 VAL QG 96 no 90.5 100.0 0.394 0.394 0.000 5 0 no 0.000 0 0
1 8 ARG QB 82 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.036 0 0
1 8 ARG QD 198 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 ARG QG 190 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 10 CYS QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QD 227 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 PRO QB 132 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.028 0 0
1 12 PRO QD 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QG 86 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 13 CYS QB 44 no 90.5 99.6 0.763 0.766 0.003 9 3 no 0.163 0 0
1 14 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 15 PRO QB 135 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 15 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 15 PRO QG 85 no 100.0 93.3 2.639 2.829 0.190 6 4 no 0.555 0 4
1 16 GLY QA 100 no 95.2 77.1 0.104 0.136 0.031 5 1 no 0.353 0 0
1 17 GLY QA 6 no 100.0 93.3 1.923 2.061 0.138 20 9 no 0.529 0 1
1 18 LYS QB 18 no 100.0 99.4 0.453 0.455 0.003 15 7 no 0.124 0 0
1 18 LYS QD 52 no 100.0 99.6 1.008 1.012 0.004 9 8 no 0.195 0 0
1 18 LYS QE 197 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LYS QG 12 no 14.3 91.7 0.044 0.048 0.004 17 8 no 0.113 0 0
1 19 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 20 ARG QB 152 no 57.1 96.2 0.174 0.181 0.007 3 0 no 0.169 0 0
1 20 ARG QD 151 no 4.8 100.0 0.001 0.001 0.000 3 0 no 0.003 0 0
1 20 ARG QG 126 no 100.0 99.9 1.432 1.433 0.001 4 0 no 0.098 0 0
1 21 CYS QB 125 no 100.0 99.9 1.863 1.865 0.002 4 0 no 0.158 0 0
1 22 PHE QB 78 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.094 0 0
1 22 PHE QD 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 GLY QA 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 PRO QB 196 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 PRO QD 62 no 81.0 100.0 0.941 0.941 0.000 8 4 no 0.000 0 0
1 24 PRO QG 195 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 SER QB 158 no 100.0 99.9 0.960 0.961 0.001 3 1 no 0.058 0 0
1 27 CYS QB 68 no 52.4 99.0 0.071 0.072 0.001 7 0 no 0.070 0 0
1 28 CYS QB 14 no 57.1 96.8 0.347 0.359 0.011 15 0 no 0.263 0 0
1 29 GLY QA 22 no 100.0 95.9 0.129 0.135 0.006 13 6 no 0.172 0 0
1 30 ASP QB 150 no 38.1 99.9 0.287 0.287 0.000 3 0 no 0.048 0 0
1 31 GLU QB 30 no 76.2 96.9 0.146 0.151 0.005 11 2 no 0.173 0 0
1 31 GLU QG 26 no 95.2 99.3 0.001 0.001 0.000 12 4 no 0.066 0 0
1 32 LEU QB 20 no 81.0 71.6 0.177 0.247 0.070 14 4 no 0.456 0 0
1 32 LEU QD 3 no 100.0 100.0 4.671 4.672 0.001 23 15 no 0.066 0 0
1 33 GLY QA 8 no 100.0 83.3 0.531 0.638 0.106 18 2 no 0.495 0 0
1 34 CYS QB 16 no 85.7 80.4 0.048 0.059 0.012 15 4 no 0.223 0 0
1 35 PHE QB 124 no 100.0 99.9 0.090 0.090 0.000 4 0 no 0.048 0 0
1 35 PHE QD 224 no 47.6 99.9 0.173 0.174 0.000 1 0 no 0.053 0 0
1 35 PHE QE 223 yes 85.7 88.2 0.133 0.151 0.018 1 0 no 0.569 0 1
1 36 VAL QG 1 no 100.0 97.3 7.995 8.220 0.224 27 7 no 0.891 0 2
1 37 GLY QA 157 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 40 GLU QG 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 55 no 90.5 98.4 0.660 0.670 0.011 8 0 no 0.256 0 0
1 42 LEU QD 70 no 90.5 100.0 2.323 2.323 0.000 7 1 no 0.000 0 0
1 43 ARG QB 161 no 19.0 99.4 0.106 0.107 0.001 3 2 no 0.046 0 0
1 43 ARG QG 148 no 71.4 99.9 0.568 0.568 0.001 3 0 no 0.109 0 0
1 44 CYS QB 147 no 14.3 99.4 0.095 0.096 0.001 3 0 no 0.068 0 0
1 45 GLN QB 99 no 57.1 100.0 0.394 0.395 0.000 5 1 no 0.025 0 0
1 46 GLU QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLU QG 221 no 9.5 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 95 no 81.0 99.0 0.026 0.027 0.000 5 0 no 0.075 0 0
1 47 GLU QG 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 146 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 TYR QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 LEU QD 220 no 14.3 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 51 PRO QB 219 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 PRO QG 218 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 CYS QB 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 55 GLN QG 217 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 SER QB 216 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 GLY QA 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 102 no 23.8 99.9 0.266 0.266 0.000 5 2 no 0.038 0 0
1 58 GLN QG 181 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 59 LYS QB 215 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 LYS QG 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 PRO QB 73 no 76.2 96.5 0.051 0.053 0.002 7 3 no 0.095 0 0
1 60 PRO QD 50 no 23.8 98.6 0.653 0.662 0.010 9 7 no 0.361 0 0
1 60 PRO QG 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 CYS QB 122 no 14.3 100.0 0.016 0.016 0.000 4 0 no 0.000 0 0
1 62 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 120 no 100.0 100.0 0.054 0.054 0.000 4 0 no 0.000 0 0
1 65 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 66 ARG QB 48 no 95.2 98.8 0.790 0.799 0.010 9 4 no 0.361 0 0
1 66 ARG QD 179 no 38.1 100.0 0.016 0.016 0.000 2 0 no 0.000 0 0
1 66 ARG QG 93 no 100.0 99.6 0.497 0.499 0.002 5 0 no 0.141 0 0
1 67 CYS QB 38 no 52.4 99.9 0.686 0.687 0.000 10 4 no 0.051 0 0
1 71 GLY QA 66 no 23.8 95.2 0.152 0.159 0.008 7 0 no 0.221 0 0
1 72 ILE QG 178 no 14.3 89.8 0.010 0.011 0.001 2 0 no 0.125 0 0
1 73 CYS QB 28 no 9.5 64.7 0.007 0.011 0.004 12 5 no 0.172 0 0
1 74 CYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ASP QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLY QA 131 no 4.8 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 79 CYS QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 GLU QB 41 no 28.6 89.6 0.027 0.030 0.003 9 2 no 0.246 0 0
1 81 GLU QG 80 no 47.6 99.7 0.168 0.169 0.000 6 2 no 0.066 0 0
1 82 ASP QB 34 no 100.0 99.2 2.659 2.679 0.020 11 5 no 0.316 0 0
1 83 PRO QB 32 no 95.2 99.4 0.149 0.150 0.001 11 4 no 0.082 0 0
1 83 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 83 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 85 CYS QB 24 no 90.5 92.8 0.103 0.111 0.008 12 2 no 0.186 0 0
1 86 ASP QB 58 no 90.5 96.9 1.044 1.078 0.033 8 2 no 0.708 0 1
1 87 PRO QB 61 no 90.5 91.5 0.585 0.640 0.055 8 4 no 0.753 0 1
1 87 PRO QD 47 no 33.3 86.1 0.285 0.330 0.046 9 4 no 0.943 0 1
1 87 PRO QG 105 no 9.5 99.4 0.117 0.117 0.001 5 3 no 0.104 0 0
1 88 GLU QB 77 no 95.2 94.7 0.282 0.298 0.016 6 0 no 0.320 0 0
1 88 GLU QG 92 no 61.9 90.6 0.022 0.024 0.002 5 0 no 0.152 0 0
1 91 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 SER QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 VAL QG 213 no 19.0 86.4 0.008 0.009 0.001 1 0 no 0.158 0 0
2 3 LEU QB 116 no 57.1 99.0 0.362 0.365 0.004 4 0 no 0.159 0 0
2 3 LEU QD 144 no 57.1 92.7 0.372 0.401 0.029 3 0 no 0.774 0 1
2 4 ASP QB 175 no 76.2 100.0 0.192 0.192 0.000 2 0 no 0.000 0 0
2 5 LEU QB 156 no 85.7 80.0 0.182 0.228 0.045 3 1 no 0.795 0 1
2 5 LEU QD 130 no 81.0 99.4 3.771 3.793 0.022 4 1 no 0.686 0 1
2 6 ASP QB 54 no 100.0 96.9 1.376 1.419 0.044 8 0 no 0.346 0 0
2 7 VAL QG 91 no 90.5 100.0 0.343 0.343 0.000 5 0 no 0.030 0 0
2 8 ARG QB 81 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.035 0 0
2 8 ARG QD 194 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 ARG QG 189 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 10 CYS QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 LEU QD 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 PRO QB 129 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.050 0 0
2 12 PRO QD 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 PRO QG 84 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.042 0 0
2 13 CYS QB 43 no 95.2 99.5 0.749 0.753 0.004 9 3 no 0.182 0 0
2 14 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 15 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
2 15 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
2 15 PRO QG 83 no 100.0 93.7 2.573 2.745 0.173 6 4 no 0.549 0 2
2 16 GLY QA 98 no 95.2 70.4 0.091 0.130 0.038 5 1 no 0.361 0 0
2 17 GLY QA 5 no 100.0 92.3 1.827 1.980 0.153 20 9 no 0.880 0 2
2 18 LYS QB 17 no 100.0 99.7 0.369 0.370 0.001 15 7 no 0.083 0 0
2 18 LYS QD 51 no 100.0 99.6 0.978 0.982 0.004 9 8 no 0.187 0 0
2 18 LYS QE 193 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 18 LYS QG 11 no 14.3 94.2 0.045 0.047 0.003 17 8 no 0.136 0 0
2 19 GLY QA 40 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.047 0 0
2 20 ARG QB 143 no 61.9 91.9 0.255 0.277 0.023 3 0 no 0.392 0 0
2 20 ARG QD 142 no 4.8 99.9 0.001 0.001 0.000 3 0 no 0.006 0 0
2 20 ARG QG 115 no 100.0 99.9 1.612 1.614 0.002 4 0 no 0.126 0 0
2 21 CYS QB 114 no 100.0 99.9 1.858 1.860 0.002 4 0 no 0.152 0 0
2 22 PHE QB 76 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.086 0 0
2 22 PHE QD 211 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 23 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 24 PRO QB 192 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 24 PRO QD 60 no 81.0 100.0 0.922 0.922 0.000 8 4 no 0.000 0 0
2 24 PRO QG 191 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 25 SER QB 155 no 100.0 99.9 0.956 0.957 0.001 3 1 no 0.112 0 0
2 27 CYS QB 65 no 52.4 98.6 0.074 0.075 0.001 7 0 no 0.087 0 0
2 28 CYS QB 13 no 61.9 98.4 0.317 0.323 0.005 15 0 no 0.176 0 0
2 29 GLY QA 21 no 100.0 24.4 0.195 0.798 0.604 13 6 no 0.234 0 0
2 30 ASP QB 141 no 38.1 99.8 0.292 0.293 0.001 3 0 no 0.064 0 0
2 31 GLU QB 29 no 81.0 92.3 0.127 0.138 0.011 11 2 no 0.195 0 0
2 31 GLU QG 25 no 9.5 83.1 0.005 0.006 0.001 12 4 no 0.097 0 0
2 32 LEU QB 19 no 76.2 71.6 0.208 0.291 0.083 14 4 no 0.510 0 1
2 32 LEU QD 4 no 100.0 100.0 4.707 4.707 0.001 21 15 no 0.035 0 0
2 33 GLY QA 7 yes 100.0 38.6 0.617 1.599 0.982 18 2 yes 1.016 2 34
2 34 CYS QB 15 no 90.5 82.8 0.048 0.058 0.010 15 4 no 0.199 0 0
2 35 PHE QB 113 no 100.0 99.6 0.104 0.105 0.000 4 0 no 0.090 0 0
2 35 PHE QD 209 no 47.6 99.8 0.142 0.142 0.000 1 0 no 0.077 0 0
2 35 PHE QE 208 yes 85.7 89.9 0.176 0.196 0.020 1 0 no 0.608 0 1
2 36 VAL QG 2 no 100.0 98.6 6.238 6.327 0.089 24 7 no 0.682 0 1
2 37 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 40 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 40 GLU QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 LEU QB 53 no 95.2 98.2 0.689 0.702 0.013 8 0 no 0.347 0 0
2 42 LEU QD 69 no 90.5 100.0 2.493 2.493 0.000 7 1 no 0.000 0 0
2 43 ARG QB 160 no 19.0 99.3 0.099 0.099 0.001 3 2 no 0.041 0 0
2 43 ARG QG 139 no 71.4 99.8 0.583 0.585 0.001 3 0 no 0.136 0 0
2 44 CYS QB 138 no 9.5 99.5 0.104 0.105 0.000 3 0 no 0.079 0 0
2 45 GLN QB 97 no 57.1 100.0 0.383 0.383 0.000 5 1 no 0.025 0 0
2 46 GLU QB 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 46 GLU QG 206 no 9.5 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 47 GLU QB 90 no 76.2 98.9 0.026 0.027 0.000 5 0 no 0.078 0 0
2 47 GLU QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 49 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 50 LEU QD 205 no 14.3 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
2 51 PRO QB 204 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 PRO QG 203 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 54 CYS QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 55 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 55 GLN QG 202 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 56 SER QB 201 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 57 GLY QA 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 GLN QB 101 no 23.8 99.9 0.267 0.267 0.000 5 2 no 0.033 0 0
2 58 GLN QG 168 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.042 0 0
2 59 LYS QB 200 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 59 LYS QG 199 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 60 PRO QB 71 no 76.2 96.3 0.044 0.046 0.002 7 3 no 0.096 0 0
2 60 PRO QD 49 no 23.8 98.8 0.686 0.695 0.008 9 7 no 0.344 0 0
2 60 PRO QG 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 CYS QB 111 no 19.0 100.0 0.021 0.021 0.000 4 0 no 0.000 0 0
2 62 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 63 SER QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 GLY QA 110 no 100.0 100.0 0.055 0.055 0.000 4 0 no 0.000 0 0
2 65 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 66 ARG QB 46 no 95.2 98.9 0.769 0.777 0.009 9 4 no 0.344 0 0
2 66 ARG QD 165 no 33.3 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
2 66 ARG QG 88 no 100.0 99.6 0.496 0.498 0.002 5 0 no 0.148 0 0
2 67 CYS QB 36 no 52.4 99.9 0.697 0.698 0.000 10 4 no 0.050 0 0
2 71 GLY QA 63 no 23.8 94.2 0.163 0.173 0.010 7 0 no 0.270 0 0
2 72 ILE QG 164 no 9.5 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
2 73 CYS QB 27 no 9.5 72.2 0.009 0.013 0.004 12 5 no 0.179 0 0
2 74 CYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 77 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 78 GLY QA 128 no 4.8 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
2 79 CYS QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 81 GLU QB 39 no 28.6 89.7 0.026 0.029 0.003 9 2 no 0.244 0 0
2 81 GLU QG 79 no 42.9 99.7 0.172 0.173 0.001 6 2 no 0.070 0 0
2 82 ASP QB 33 no 100.0 99.3 2.659 2.679 0.020 11 5 no 0.297 0 0
2 83 PRO QB 31 no 100.0 99.3 0.149 0.150 0.001 11 4 no 0.091 0 0
2 83 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
2 83 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 85 CYS QB 23 no 90.5 93.5 0.108 0.115 0.007 12 2 no 0.186 0 0
2 86 ASP QB 57 no 90.5 97.0 0.974 1.004 0.030 8 2 no 0.707 0 1
2 87 PRO QB 59 no 90.5 91.2 0.583 0.639 0.056 8 4 no 0.735 0 1
2 87 PRO QD 45 no 33.3 86.6 0.286 0.330 0.044 9 4 no 0.933 0 1
2 87 PRO QG 103 no 9.5 99.4 0.116 0.117 0.001 5 3 no 0.102 0 0
2 88 GLU QB 75 no 95.2 95.7 0.321 0.336 0.014 6 0 no 0.303 0 0
2 88 GLU QG 87 no 66.7 85.5 0.023 0.027 0.004 5 0 no 0.209 0 0
2 91 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 92 SER QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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