NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
578550 |
2mp2   |
19961 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mp2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 253
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.267
_Stereo_assign_list.Total_e_high_states 559.461
_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 3 GLU QB 185 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 3 GLU QG 216 no 20.0 98.8 0.033 0.033 0.000 2 1 no 0.049 0 0
1 4 ASN QB 93 no 30.0 100.0 0.086 0.086 0.000 7 3 no 0.015 0 0
1 4 ASN QD 192 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 5 ASP QB 241 no 30.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 6 HIS QB 18 no 70.0 97.1 2.234 2.302 0.067 16 7 no 0.235 0 0
1 7 ILE QG 69 no 100.0 100.0 1.371 1.371 0.000 8 0 no 0.025 0 0
1 8 ASN QB 208 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 9 LEU QB 32 no 60.0 17.7 0.042 0.237 0.195 12 4 no 0.431 0 0
1 9 LEU QD 7 no 100.0 100.0 37.657 37.674 0.017 21 11 no 0.149 0 0
1 10 LYS QB 25 no 100.0 98.8 0.072 0.072 0.001 13 4 no 0.265 0 0
1 10 LYS QE 184 no 100.0 99.8 0.548 0.549 0.001 3 1 no 0.072 0 0
1 10 LYS QG 221 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 VAL QG 3 no 100.0 99.7 15.875 15.923 0.048 30 8 no 0.223 0 0
1 13 GLY QA 77 no 100.0 100.0 0.701 0.701 0.000 8 3 no 0.013 0 0
1 14 GLN QB 76 no 100.0 98.0 1.862 1.901 0.039 8 2 no 0.296 0 0
1 14 GLN QE 162 no 70.0 100.0 0.081 0.081 0.000 4 2 no 0.000 0 0
1 14 GLN QG 215 no 70.0 100.0 0.157 0.157 0.000 2 1 no 0.000 0 0
1 15 ASP QB 99 no 70.0 95.3 0.063 0.066 0.003 6 0 no 0.136 0 0
1 16 GLY QA 240 no 90.0 92.0 0.036 0.039 0.003 1 0 no 0.177 0 0
1 18 VAL QG 21 no 100.0 99.8 19.445 19.484 0.040 14 3 no 0.184 0 0
1 19 VAL QG 9 no 100.0 99.8 11.859 11.881 0.022 18 6 no 0.193 0 0
1 20 GLN QB 161 no 100.0 100.0 0.049 0.049 0.000 4 2 no 0.000 0 0
1 20 GLN QE 165 no 100.0 100.0 0.002 0.002 0.000 4 4 no 0.086 0 0
1 20 GLN QG 107 no 100.0 99.8 4.255 4.264 0.008 6 2 no 0.116 0 0
1 21 PHE QB 14 no 100.0 99.6 2.281 2.291 0.010 17 6 no 0.127 0 0
1 22 LYS QB 51 no 70.0 97.7 1.253 1.282 0.029 10 7 no 0.235 0 0
1 22 LYS QD 189 no 90.0 99.5 1.026 1.030 0.005 3 2 no 0.107 0 0
1 22 LYS QE 188 no 100.0 99.4 0.877 0.883 0.005 3 2 no 0.084 0 0
1 22 LYS QG 28 no 100.0 89.6 1.011 1.129 0.118 13 6 no 0.347 0 0
1 23 ILE QG 124 no 60.0 93.6 0.098 0.105 0.007 5 0 no 0.137 0 0
1 24 LYS QB 151 no 100.0 99.3 1.857 1.870 0.013 4 1 no 0.235 0 0
1 24 LYS QE 253 no 10.0 89.5 0.047 0.052 0.006 1 1 no 0.235 0 0
1 24 LYS QG 123 no 100.0 99.3 1.445 1.456 0.011 5 0 no 0.160 0 0
1 25 ARG QB 83 no 100.0 100.0 0.015 0.015 0.000 7 0 no 0.144 0 0
1 25 ARG QD 239 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 25 ARG QG 68 no 70.0 97.6 0.089 0.091 0.002 8 0 no 0.080 0 0
1 26 HIS QB 82 no 100.0 99.3 0.948 0.955 0.007 7 0 no 0.131 0 0
1 28 PRO QB 57 no 100.0 99.9 2.282 2.283 0.001 9 1 no 0.062 0 0
1 28 PRO QD 113 no 100.0 100.0 2.539 2.539 0.000 6 3 no 0.035 0 0
1 28 PRO QG 132 no 100.0 100.0 1.744 1.744 0.000 5 1 no 0.021 0 0
1 29 LEU QB 75 no 100.0 90.7 0.020 0.022 0.002 8 2 no 0.093 0 0
1 29 LEU QD 17 no 100.0 99.9 28.004 28.022 0.018 16 7 no 0.144 0 0
1 31 LYS QB 160 no 100.0 97.1 0.187 0.193 0.006 4 2 no 0.118 0 0
1 31 LYS QD 252 no 100.0 100.0 2.751 2.752 0.000 1 1 no 0.035 0 0
1 31 LYS QE 159 no 100.0 100.0 1.250 1.251 0.001 4 2 no 0.056 0 0
1 31 LYS QG 238 no 100.0 100.0 0.073 0.073 0.000 1 0 no 0.000 0 0
1 32 LEU QB 35 no 100.0 100.0 0.020 0.020 0.000 11 3 no 0.000 0 0
1 32 LEU QD 4 no 100.0 99.9 16.764 16.780 0.016 24 10 no 0.151 0 0
1 33 MET QB 207 no 80.0 94.7 0.059 0.062 0.003 2 0 no 0.235 0 0
1 33 MET QG 34 no 100.0 45.7 0.024 0.052 0.028 11 0 no 0.204 0 0
1 34 LYS QD 237 no 100.0 100.0 0.958 0.958 0.000 1 0 no 0.033 0 0
1 34 LYS QG 206 no 40.0 99.5 0.016 0.016 0.000 2 0 no 0.030 0 0
1 36 TYR QB 12 no 100.0 25.2 0.002 0.007 0.005 17 4 no 0.125 0 0
1 37 CYS QB 42 no 90.0 98.1 0.308 0.314 0.006 10 1 no 0.196 0 0
1 38 GLU QB 205 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 38 GLU QG 148 no 100.0 91.8 0.620 0.676 0.055 4 0 no 0.340 0 0
1 39 ARG QB 103 no 40.0 3.5 0.012 0.326 0.315 6 1 no 0.700 0 3
1 39 ARG QD 116 no 100.0 94.2 2.711 2.879 0.168 6 4 no 0.700 0 2
1 39 ARG QG 183 no 90.0 99.1 0.965 0.974 0.008 3 1 no 0.171 0 0
1 40 GLN QB 74 no 100.0 99.6 1.706 1.714 0.008 8 2 no 0.187 0 0
1 40 GLN QE 214 no 90.0 100.0 0.283 0.283 0.000 2 1 no 0.017 0 0
1 41 GLY QA 204 no 80.0 91.3 0.067 0.073 0.006 2 0 no 0.180 0 0
1 42 LEU QB 73 no 100.0 99.3 3.959 3.986 0.027 8 2 no 0.236 0 0
1 42 LEU QD 92 no 100.0 100.0 9.743 9.745 0.001 7 3 no 0.079 0 0
1 43 SER QB 56 no 10.0 84.1 0.014 0.017 0.003 9 1 no 0.087 0 0
1 44 MET QG 236 no 100.0 99.9 0.240 0.240 0.000 1 0 no 0.026 0 0
1 45 ARG QB 122 no 100.0 92.6 0.168 0.181 0.013 5 0 no 0.190 0 0
1 46 GLN QB 91 no 100.0 99.4 2.808 2.825 0.017 7 3 no 0.262 0 0
1 46 GLN QE 142 no 90.0 99.8 0.740 0.741 0.001 5 4 no 0.063 0 0
1 46 GLN QG 251 no 60.0 99.3 0.050 0.050 0.000 1 1 no 0.032 0 0
1 47 ILE QG 87 no 90.0 94.6 3.486 3.685 0.199 7 2 no 0.456 0 0
1 48 ARG QB 46 no 100.0 99.4 0.827 0.832 0.005 10 4 no 0.126 0 0
1 48 ARG QD 20 no 100.0 94.9 0.348 0.367 0.019 15 8 no 0.126 0 0
1 48 ARG QG 97 no 100.0 100.0 1.481 1.482 0.000 7 4 no 0.061 0 0
1 49 PHE QB 16 no 80.0 50.6 0.044 0.087 0.043 16 0 no 0.311 0 0
1 50 ARG QB 49 no 60.0 4.1 0.003 0.080 0.077 10 6 no 0.333 0 0
1 50 ARG QD 138 no 80.0 96.4 0.525 0.545 0.020 5 3 no 0.174 0 0
1 50 ARG QG 15 no 40.0 85.5 0.597 0.698 0.101 17 7 no 0.327 0 0
1 51 PHE QB 29 no 100.0 88.1 0.051 0.058 0.007 12 2 no 0.277 0 0
1 52 ASP QB 147 no 100.0 98.9 0.179 0.181 0.002 4 0 no 0.051 0 0
1 53 GLY QA 131 no 100.0 100.0 0.012 0.012 0.000 5 1 no 0.150 0 0
1 54 GLN QB 130 no 100.0 99.9 0.588 0.588 0.000 5 1 no 0.049 0 0
1 54 GLN QE 250 no 70.0 100.0 0.138 0.138 0.000 1 1 no 0.006 0 0
1 54 GLN QG 182 no 100.0 100.0 2.856 2.856 0.000 3 1 no 0.029 0 0
1 55 PRO QB 112 no 100.0 97.3 1.059 1.088 0.029 6 3 no 0.262 0 0
1 55 PRO QD 90 no 100.0 100.0 0.002 0.002 0.000 7 3 no 0.080 0 0
1 55 PRO QG 115 no 100.0 98.5 0.417 0.423 0.006 6 4 no 0.124 0 0
1 56 ILE QG 102 no 90.0 93.5 0.004 0.004 0.000 6 1 no 0.112 0 0
1 57 ASN QB 30 no 100.0 97.6 0.717 0.735 0.018 12 3 no 0.159 0 0
1 57 ASN QD 89 no 100.0 96.2 0.260 0.270 0.010 7 3 no 0.159 0 0
1 58 GLU QB 235 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.035 0 0
1 58 GLU QG 98 no 100.0 100.0 1.736 1.736 0.000 6 0 no 0.020 0 0
1 60 ASP QB 27 no 100.0 99.7 0.357 0.358 0.001 13 5 no 0.054 0 0
1 62 PRO QB 176 no 100.0 100.0 0.065 0.065 0.000 3 0 no 0.000 0 0
1 62 PRO QD 181 no 30.0 100.0 0.004 0.004 0.000 3 1 no 0.000 0 0
1 62 PRO QG 220 no 80.0 100.0 0.084 0.084 0.000 2 2 no 0.004 0 0
1 64 GLN QB 60 no 100.0 86.9 0.965 1.111 0.145 9 2 no 0.416 0 0
1 64 GLN QE 234 no 100.0 100.0 0.096 0.096 0.000 1 0 no 0.000 0 0
1 65 LEU QB 62 no 100.0 82.4 0.317 0.384 0.068 9 3 no 0.225 0 0
1 65 LEU QD 6 no 100.0 99.7 11.608 11.645 0.037 21 9 no 0.159 0 0
1 66 GLU QB 175 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 MET QB 65 no 100.0 100.0 0.011 0.011 0.000 9 4 no 0.119 0 0
1 67 MET QG 137 no 100.0 67.2 0.010 0.015 0.005 5 2 no 0.117 0 0
1 68 GLU QB 86 no 100.0 96.6 2.033 2.104 0.071 7 2 no 0.347 0 0
1 68 GLU QG 136 no 10.0 99.0 0.002 0.002 0.000 5 2 no 0.014 0 0
1 69 ASP QB 121 no 100.0 100.0 1.450 1.450 0.000 5 0 no 0.000 0 0
1 70 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLU QG 233 no 40.0 99.4 0.060 0.061 0.000 1 0 no 0.047 0 0
1 71 ASP QB 44 no 90.0 79.8 0.005 0.006 0.001 10 3 no 0.078 0 0
1 73 ILE QG 41 no 100.0 94.5 1.190 1.260 0.070 10 1 no 0.265 0 0
1 74 ASP QB 114 no 100.0 99.8 3.475 3.483 0.008 6 4 no 0.174 0 0
1 75 VAL QG 1 no 100.0 99.9 28.467 28.496 0.029 35 8 no 0.240 0 0
1 76 PHE QB 53 no 90.0 66.9 0.093 0.139 0.046 9 0 no 0.500 0 0
1 76 PHE QE 143 no 100.0 100.0 44.026 44.026 0.000 5 5 no 0.013 0 0
1 77 GLN QB 145 no 100.0 95.8 0.001 0.001 0.000 4 0 no 0.069 0 0
1 77 GLN QE 249 no 10.0 99.7 0.000 0.000 0.000 1 1 no 0.001 0 0
1 77 GLN QG 213 no 100.0 97.7 0.994 1.017 0.023 2 1 no 0.456 0 0
1 78 GLN QB 174 no 100.0 100.0 2.017 2.018 0.001 3 0 no 0.059 0 0
1 79 GLN QB 144 no 90.0 81.3 0.007 0.008 0.002 4 0 no 0.285 0 0
1 79 GLN QE 212 no 30.0 100.0 0.129 0.129 0.000 2 1 no 0.000 0 0
2 4 GLU QB 219 no 80.0 99.5 0.954 0.958 0.005 2 2 no 0.158 0 0
2 5 LYS QB 248 no 80.0 47.2 0.004 0.009 0.005 1 1 no 0.209 0 0
2 5 LYS QD 247 no 40.0 99.3 0.502 0.506 0.004 1 1 no 0.158 0 0
2 5 LYS QG 246 no 60.0 99.6 0.741 0.744 0.003 1 1 no 0.103 0 0
2 6 PRO QB 158 no 100.0 96.6 0.391 0.405 0.014 4 2 no 0.167 0 0
2 6 PRO QD 157 no 100.0 96.4 0.254 0.264 0.010 4 2 no 0.209 0 0
2 7 LYS QB 203 no 40.0 100.0 0.019 0.019 0.000 2 0 no 0.001 0 0
2 7 LYS QG 232 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 GLU QB 231 no 100.0 99.7 0.505 0.506 0.001 1 0 no 0.107 0 0
2 9 GLY QA 156 no 90.0 94.3 1.337 1.419 0.081 4 2 no 0.560 0 1
2 10 VAL QG 155 no 100.0 99.9 8.102 8.110 0.008 4 2 no 0.147 0 0
2 11 LYS QB 55 no 100.0 97.9 0.788 0.804 0.017 9 1 no 0.237 0 0
2 11 LYS QG 129 yes 100.0 96.3 0.107 0.111 0.004 5 1 no 0.084 0 0
2 13 GLU QB 211 no 90.0 99.6 1.811 1.818 0.007 2 1 no 0.191 0 0
2 14 ASN QB 88 no 100.0 98.8 2.773 2.806 0.033 7 3 no 0.195 0 0
2 14 ASN QD 218 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 16 HIS QB 64 no 80.0 42.3 0.021 0.051 0.029 9 4 no 0.235 0 0
2 17 ILE QG 81 no 100.0 100.0 0.020 0.020 0.000 7 0 no 0.218 0 0
2 18 ASN QB 66 no 40.0 96.8 0.467 0.482 0.015 9 6 no 0.171 0 0
2 18 ASN QD 141 no 90.0 98.4 1.116 1.135 0.019 5 4 no 0.274 0 0
2 19 LEU QB 59 no 100.0 97.9 0.864 0.883 0.019 9 2 no 0.178 0 0
2 19 LEU QD 22 no 100.0 99.6 20.500 20.572 0.072 14 7 no 0.261 0 0
2 20 LYS QB 37 yes 100.0 84.3 0.128 0.152 0.024 11 5 no 0.378 0 0
2 20 LYS QE 96 no 100.0 99.9 4.572 4.579 0.006 7 4 no 0.088 0 0
2 20 LYS QG 140 no 100.0 97.5 0.591 0.606 0.015 5 4 no 0.178 0 0
2 21 VAL QG 5 no 100.0 100.0 24.535 24.538 0.004 23 4 no 0.073 0 0
2 23 GLY QA 31 no 40.0 75.4 0.065 0.086 0.021 12 4 no 0.145 0 0
2 24 GLN QB 120 no 100.0 96.3 0.318 0.330 0.012 5 0 no 0.121 0 0
2 24 GLN QG 187 no 100.0 99.9 1.620 1.622 0.002 3 2 no 0.094 0 0
2 25 ASP QB 173 no 70.0 99.7 0.155 0.156 0.000 3 0 no 0.028 0 0
2 26 GLY QA 172 no 40.0 62.2 0.003 0.004 0.002 3 0 no 0.119 0 0
2 28 VAL QG 24 no 100.0 99.4 20.261 20.388 0.127 13 3 no 0.178 0 0
2 29 VAL QG 8 no 100.0 99.3 6.091 6.132 0.042 19 7 no 0.177 0 0
2 30 GLN QB 171 no 50.0 1.3 0.001 0.092 0.091 3 0 no 0.337 0 0
2 30 GLN QG 106 no 100.0 99.8 0.433 0.434 0.001 6 2 no 0.053 0 0
2 31 PHE QB 19 yes 100.0 72.3 0.112 0.154 0.043 15 2 no 0.258 0 0
2 32 LYS QB 111 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.047 0 0
2 32 LYS QE 245 no 60.0 99.5 0.292 0.293 0.001 1 1 no 0.087 0 0
2 32 LYS QG 39 no 100.0 99.5 2.382 2.394 0.012 11 7 no 0.170 0 0
2 33 ILE QG 67 no 100.0 97.2 0.103 0.105 0.003 8 0 no 0.151 0 0
2 34 LYS QB 110 no 100.0 98.5 2.195 2.229 0.033 6 3 no 0.398 0 0
2 34 LYS QD 230 no 90.0 91.0 0.001 0.001 0.000 1 0 no 0.089 0 0
2 34 LYS QE 244 no 80.0 100.0 0.100 0.100 0.000 1 1 no 0.000 0 0
2 34 LYS QG 105 no 90.0 98.9 0.150 0.152 0.002 6 2 no 0.102 0 0
2 35 ARG QB 150 no 100.0 100.0 0.013 0.013 0.000 4 1 no 0.180 0 0
2 35 ARG QD 135 no 90.0 99.1 0.513 0.518 0.005 5 2 no 0.106 0 0
2 35 ARG QG 101 no 100.0 96.6 0.324 0.335 0.011 6 1 no 0.207 0 0
2 36 HIS QB 100 no 100.0 99.4 0.973 0.978 0.005 6 1 no 0.141 0 0
2 38 PRO QB 119 no 100.0 99.9 3.167 3.172 0.004 5 0 no 0.129 0 0
2 38 PRO QD 243 no 100.0 100.0 0.003 0.003 0.000 1 1 no 0.092 0 0
2 38 PRO QG 202 no 80.0 72.4 0.237 0.328 0.090 2 0 no 0.442 0 0
2 39 LEU QD 11 no 100.0 100.0 24.395 24.402 0.007 18 8 no 0.133 0 0
2 40 SER QB 229 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 LYS QB 170 no 100.0 100.0 0.063 0.063 0.000 3 0 no 0.282 0 0
2 41 LYS QD 201 no 100.0 99.0 1.123 1.133 0.011 2 0 no 0.316 0 0
2 41 LYS QE 210 no 80.0 99.7 0.946 0.950 0.003 2 1 no 0.092 0 0
2 41 LYS QG 228 no 100.0 99.5 0.145 0.145 0.001 1 0 no 0.082 0 0
2 42 LEU QB 26 no 100.0 100.0 0.162 0.162 0.000 13 5 no 0.000 0 0
2 42 LEU QD 13 no 100.0 100.0 9.610 9.612 0.002 17 6 no 0.082 0 0
2 43 MET QG 227 no 70.0 100.0 0.110 0.110 0.000 1 0 no 0.010 0 0
2 44 LYS QB 180 no 100.0 99.5 1.952 1.962 0.010 3 1 no 0.132 0 0
2 44 LYS QD 186 no 100.0 99.5 0.536 0.539 0.003 3 2 no 0.122 0 0
2 44 LYS QE 179 no 100.0 99.1 0.715 0.721 0.006 3 1 no 0.153 0 0
2 44 LYS QG 191 no 100.0 100.0 0.024 0.024 0.000 3 3 no 0.189 0 0
2 46 TYR QB 52 no 80.0 99.6 0.057 0.057 0.000 9 0 no 0.034 0 0
2 47 CYS QB 84 no 60.0 89.1 0.264 0.296 0.032 7 1 no 0.269 0 0
2 48 GLU QB 169 no 100.0 100.0 3.173 3.173 0.000 3 0 no 0.044 0 0
2 48 GLU QG 78 no 100.0 96.1 0.996 1.036 0.040 8 4 no 0.213 0 0
2 49 ARG QB 128 no 100.0 92.3 0.037 0.040 0.003 5 1 no 0.240 0 0
2 49 ARG QD 47 no 100.0 82.5 0.401 0.486 0.085 10 5 no 0.295 0 0
2 49 ARG QG 200 no 100.0 99.4 0.710 0.715 0.005 2 0 no 0.093 0 0
2 50 GLN QB 95 no 100.0 95.5 0.907 0.950 0.043 7 4 no 0.161 0 0
2 50 GLN QE 79 no 100.0 99.4 2.314 2.328 0.015 8 6 no 0.148 0 0
2 50 GLN QG 199 no 50.0 95.2 0.002 0.002 0.000 2 0 no 0.033 0 0
2 51 GLY QA 198 no 100.0 100.0 0.053 0.053 0.000 2 0 no 0.000 0 0
2 52 LEU QB 80 no 100.0 99.3 0.181 0.182 0.001 7 0 no 0.099 0 0
2 52 LEU QD 40 no 100.0 99.3 6.740 6.784 0.044 11 8 no 0.194 0 0
2 53 SER QB 45 no 100.0 91.0 0.019 0.021 0.002 10 4 no 0.284 0 0
2 54 MET QB 197 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.073 0 0
2 54 MET QG 226 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.020 0 0
2 55 ARG QB 134 no 100.0 99.9 0.075 0.075 0.000 5 2 no 0.020 0 0
2 55 ARG QD 190 no 100.0 100.0 2.250 2.250 0.000 3 3 no 0.029 0 0
2 55 ARG QG 178 no 100.0 100.0 3.171 3.171 0.001 3 1 no 0.072 0 0
2 56 GLN QB 149 no 20.0 98.3 0.005 0.005 0.000 4 1 no 0.021 0 0
2 56 GLN QG 164 no 100.0 100.0 2.781 2.781 0.000 4 3 no 0.013 0 0
2 57 ILE QG 127 no 100.0 99.8 4.244 4.254 0.010 5 1 no 0.126 0 0
2 58 ARG QB 109 no 100.0 99.5 0.699 0.702 0.003 6 3 no 0.070 0 0
2 58 ARG QD 50 no 100.0 96.3 1.342 1.392 0.051 10 7 no 0.235 0 0
2 58 ARG QG 94 no 80.0 67.4 0.013 0.020 0.007 7 4 no 0.093 0 0
2 59 PHE QB 23 no 100.0 100.0 0.045 0.045 0.000 13 1 no 0.286 0 0
2 60 ARG QB 38 no 100.0 97.7 0.568 0.581 0.014 11 7 no 0.173 0 0
2 60 ARG QD 117 no 50.0 94.6 0.236 0.250 0.014 6 6 no 0.173 0 0
2 60 ARG QG 48 no 100.0 99.9 0.412 0.413 0.000 10 6 no 0.057 0 0
2 61 PHE QB 54 no 100.0 99.5 1.161 1.167 0.006 9 1 no 0.142 0 0
2 62 ASP QB 168 no 50.0 94.5 0.586 0.621 0.034 3 0 no 0.300 0 0
2 63 GLY QA 225 no 70.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 64 GLN QB 167 no 60.0 81.7 0.022 0.027 0.005 3 0 no 0.123 0 0
2 64 GLN QE 242 no 100.0 100.0 0.009 0.009 0.000 1 1 no 0.284 0 0
2 64 GLN QG 108 no 70.0 57.7 0.066 0.114 0.048 6 3 no 0.284 0 0
2 65 PRO QB 126 no 100.0 73.1 0.176 0.241 0.065 5 1 no 0.274 0 0
2 65 PRO QD 163 no 70.0 47.7 0.060 0.125 0.065 4 3 no 0.274 0 0
2 65 PRO QG 196 no 100.0 100.0 0.479 0.479 0.000 2 0 no 0.035 0 0
2 66 ILE QG 71 no 100.0 89.2 0.087 0.098 0.011 8 1 no 0.383 0 0
2 67 ASN QB 63 no 100.0 98.2 1.546 1.574 0.028 9 4 no 0.171 0 0
2 67 ASN QD 139 no 30.0 92.6 0.037 0.040 0.003 5 4 no 0.169 0 0
2 68 GLU QB 166 no 70.0 99.6 0.681 0.684 0.003 3 0 no 0.092 0 0
2 68 GLU QG 118 no 70.0 97.6 1.212 1.242 0.030 5 0 no 0.191 0 0
2 70 ASP QB 33 no 100.0 89.3 0.237 0.265 0.028 12 6 no 0.165 0 0
2 72 PRO QB 43 no 100.0 99.4 4.753 4.780 0.027 10 3 no 0.217 0 0
2 72 PRO QD 224 no 30.0 93.5 0.005 0.005 0.000 1 0 no 0.042 0 0
2 72 PRO QG 217 no 100.0 99.9 1.537 1.539 0.002 2 2 no 0.083 0 0
2 74 GLN QB 133 no 100.0 62.8 0.053 0.085 0.032 5 2 no 0.334 0 0
2 75 LEU QB 36 no 100.0 99.8 2.949 2.954 0.005 11 4 no 0.142 0 0
2 75 LEU QD 10 no 100.0 100.0 17.866 17.870 0.004 18 8 no 0.094 0 0
2 76 GLU QB 195 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.049 0 0
2 77 MET QB 61 no 100.0 99.2 0.775 0.782 0.007 9 3 no 0.131 0 0
2 77 MET QG 154 no 90.0 99.9 0.846 0.847 0.001 4 2 no 0.093 0 0
2 78 GLU QB 85 no 100.0 94.0 0.214 0.228 0.014 7 2 no 0.316 0 0
2 78 GLU QG 104 no 10.0 88.1 0.011 0.012 0.001 6 2 no 0.073 0 0
2 79 ASP QB 194 no 100.0 99.5 0.457 0.460 0.002 2 0 no 0.119 0 0
2 80 GLU QB 153 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.088 0 0
2 80 GLU QG 152 no 100.0 99.2 0.701 0.707 0.006 4 2 no 0.085 0 0
2 81 ASP QB 72 no 50.0 75.2 0.029 0.038 0.010 8 2 no 0.134 0 0
2 84 ASP QB 209 no 80.0 95.9 0.353 0.368 0.015 2 1 no 0.209 0 0
2 85 VAL QG 2 no 100.0 99.9 31.814 31.845 0.031 35 11 no 0.144 0 0
2 86 PHE QB 70 no 100.0 99.5 0.692 0.695 0.004 8 1 no 0.082 0 0
2 87 GLN QB 58 no 20.0 73.4 0.000 0.000 0.000 9 2 no 0.034 0 0
2 87 GLN QE 125 no 100.0 95.7 1.109 1.159 0.050 5 1 no 0.258 0 0
2 87 GLN QG 177 no 100.0 100.0 0.029 0.029 0.000 3 1 no 0.207 0 0
2 88 GLN QB 193 no 70.0 99.3 0.214 0.216 0.002 2 0 no 0.043 0 0
2 88 GLN QG 223 no 100.0 100.0 1.068 1.068 0.000 1 0 no 0.015 0 0
2 89 GLN QB 222 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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