NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434464 |
2jwn   |
15528 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jwn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 321
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 1.6
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.385
_Stereo_assign_list.Total_e_high_states 282.076
_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 6 MET QB 319 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLN QB 301 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 318 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LYS QG 300 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 MET QB 317 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 GLY QA 280 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 18 TYR QB 182 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 18 TYR QD 311 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 20 GLU QB 120 no 100.0 0.0 0.000 0.002 0.002 10 2 no 0.146 0 0
1 20 GLU QG 230 no 35.0 98.7 0.098 0.100 0.001 6 2 no 0.099 0 0
1 21 GLY QA 196 no 80.0 98.6 1.532 1.554 0.022 8 4 no 0.267 0 0
1 22 PRO QB 218 no 5.0 24.0 0.005 0.019 0.014 7 4 no 0.349 0 0
1 22 PRO QD 58 no 100.0 97.4 0.001 0.001 0.000 15 11 no 0.157 0 0
1 22 PRO QG 216 no 40.0 96.8 0.075 0.077 0.002 7 3 no 0.124 0 0
1 23 PRO QB 124 no 85.0 97.4 0.844 0.866 0.022 10 4 no 0.338 0 0
1 23 PRO QD 144 no 40.0 82.1 0.006 0.008 0.001 9 3 no 0.095 0 0
1 23 PRO QG 250 no 50.0 99.7 0.183 0.184 0.001 5 2 no 0.071 0 0
1 24 GLN QB 195 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.016 0 0
1 24 GLN QE 310 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 GLN QG 158 no 100.0 99.8 0.671 0.672 0.001 9 6 no 0.079 0 0
1 25 PRO QB 234 no 70.0 99.5 0.097 0.098 0.000 6 3 no 0.097 0 0
1 25 PRO QD 84 no 90.0 98.7 0.088 0.089 0.001 13 7 no 0.079 0 0
1 25 PRO QG 279 no 75.0 98.1 0.037 0.038 0.001 3 0 no 0.075 0 0
1 26 LEU QB 56 no 10.0 96.2 0.002 0.002 0.000 15 9 no 0.029 0 0
1 26 LEU QD 10 no 100.0 99.7 8.284 8.305 0.021 29 18 no 0.306 0 0
1 27 SER QB 42 no 65.0 99.6 0.422 0.424 0.002 16 5 no 0.107 0 0
1 29 GLU QB 249 no 85.0 100.0 1.442 1.442 0.000 5 2 no 0.051 0 0
1 29 GLU QG 242 no 80.0 99.2 1.095 1.104 0.009 5 1 no 0.204 0 0
1 30 GLU QB 32 no 100.0 97.8 0.003 0.003 0.000 18 9 no 0.134 0 0
1 30 GLU QG 80 no 100.0 99.4 1.289 1.296 0.007 13 6 no 0.160 0 0
1 31 LYS QB 224 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 LYS QD 248 no 25.0 96.0 0.071 0.074 0.003 5 2 no 0.128 0 0
1 31 LYS QE 156 no 75.0 99.2 0.865 0.871 0.007 9 5 no 0.187 0 0
1 31 LYS QG 150 no 25.0 99.8 0.062 0.062 0.000 9 4 no 0.053 0 0
1 32 LYS QB 278 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 LYS QD 226 no 80.0 96.3 0.320 0.333 0.012 6 1 no 0.223 0 0
1 32 LYS QE 233 no 85.0 96.6 0.576 0.596 0.020 6 3 no 0.334 0 0
1 32 LYS QG 208 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.033 0 0
1 33 GLU QB 254 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 256 no 60.0 100.0 0.506 0.506 0.000 4 1 no 0.062 0 0
1 34 ILE QG 110 no 25.0 99.4 0.031 0.031 0.000 11 1 no 0.063 0 0
1 35 ASP QB 202 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 36 LYS QB 128 no 80.0 97.4 0.076 0.078 0.002 10 5 no 0.135 0 0
1 36 LYS QD 282 no 70.0 100.0 0.798 0.799 0.000 3 2 no 0.062 0 0
1 36 LYS QE 284 no 70.0 98.7 0.089 0.090 0.001 3 3 no 0.081 0 0
1 36 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 37 ARG QB 114 no 70.0 100.0 0.234 0.234 0.000 11 4 no 0.000 0 0
1 37 ARG QD 236 no 80.0 98.1 0.076 0.078 0.001 6 4 no 0.103 0 0
1 37 ARG QG 190 no 40.0 87.9 0.033 0.037 0.004 8 3 no 0.145 0 0
1 37 ARG QH1 303 no 60.0 100.0 0.218 0.218 0.000 2 1 no 0.020 0 0
1 38 SER QB 79 no 5.0 37.6 0.001 0.002 0.002 13 6 no 0.103 0 0
1 39 VAL QG 6 no 100.0 99.7 2.401 2.409 0.008 31 3 no 0.193 0 0
1 40 TYR QB 142 no 80.0 99.9 0.187 0.187 0.000 9 2 no 0.058 0 0
1 40 TYR QE 299 yes 95.0 99.3 5.916 5.961 0.045 2 0 no 0.944 0 1
1 41 VAL QG 12 no 100.0 99.7 1.172 1.176 0.004 27 5 no 0.014 0 0
1 42 GLY QA 66 no 100.0 100.0 0.001 0.001 0.000 14 2 no 0.094 0 0
1 43 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.046 0 0
1 43 ASN QD 20 no 100.0 99.9 2.101 2.103 0.002 25 14 no 0.115 0 0
1 44 VAL QG 14 no 100.0 100.0 6.708 6.710 0.003 26 8 no 0.153 0 0
1 45 ASP QB 174 no 45.0 98.8 0.155 0.157 0.002 8 1 no 0.153 0 0
1 46 TYR QB 141 no 100.0 0.0 0.000 0.005 0.005 9 2 no 0.191 0 0
1 47 GLY QA 214 no 20.0 99.7 0.127 0.127 0.000 7 2 no 0.044 0 0
1 48 SER QB 134 no 85.0 99.8 0.689 0.690 0.002 10 6 no 0.142 0 0
1 51 GLN QB 277 no 10.0 94.8 0.003 0.004 0.000 3 0 no 0.061 0 0
1 51 GLN QE 309 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 GLN QG 229 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.137 0 0
1 53 LEU QB 35 no 100.0 0.4 0.000 0.002 0.002 17 4 no 0.071 0 0
1 53 LEU QD 4 no 100.0 69.1 17.978 26.017 8.039 35 14 yes 2.903 5 6
1 54 GLU QB 172 no 40.0 97.6 0.198 0.202 0.005 8 0 no 0.113 0 0
1 54 GLU QG 171 no 25.0 94.4 0.032 0.034 0.002 8 0 no 0.132 0 0
1 56 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.026 0 0
1 57 PHE QB 46 no 95.0 21.0 0.000 0.000 0.000 15 2 no 0.027 0 0
1 57 PHE QD 189 yes 85.0 72.4 0.968 1.337 0.368 8 3 yes 1.378 4 5
1 57 PHE QE 155 yes 85.0 84.4 6.350 7.527 1.177 9 5 yes 1.665 1 6
1 59 SER QB 253 no 95.0 100.0 0.466 0.466 0.000 4 0 no 0.051 0 0
1 60 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.026 0 0
1 61 GLY QA 238 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 62 SER QB 201 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 63 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 64 ASN QB 52 no 55.0 97.9 0.054 0.055 0.001 15 6 no 0.117 0 0
1 64 ASN QD 194 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 65 ARG QB 188 no 25.0 99.5 0.083 0.083 0.000 8 3 no 0.094 0 0
1 65 ARG QD 116 no 50.0 89.4 0.051 0.057 0.006 11 8 no 0.255 0 0
1 65 ARG QG 22 no 20.0 54.7 0.018 0.034 0.015 24 10 no 0.336 0 0
1 66 ILE QG 62 no 100.0 44.5 0.005 0.011 0.006 14 1 no 0.134 0 0
1 68 ILE QG 40 no 85.0 98.6 0.423 0.429 0.006 16 2 no 0.134 0 0
1 69 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 15 4 no 0.007 0 0
1 69 LEU QD 8 no 100.0 100.0 15.809 15.815 0.006 29 8 no 0.117 0 0
1 70 CYS QB 90 no 100.0 100.0 2.426 2.426 0.000 12 0 no 0.056 0 0
1 71 ASP QB 24 no 10.0 97.9 0.075 0.076 0.002 22 7 no 0.143 0 0
1 72 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.049 0 0
1 72 LYS QD 321 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 LYS QE 98 no 100.0 99.9 2.555 2.558 0.004 12 7 no 0.123 0 0
1 72 LYS QG 133 no 35.0 97.7 0.189 0.193 0.005 10 6 no 0.142 0 0
1 73 PHE QB 119 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.166 0 0
1 74 SER QB 276 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 GLY QA 181 no 100.0 100.0 0.270 0.270 0.000 8 2 no 0.000 0 0
1 76 HIS QB 86 no 100.0 99.7 1.661 1.665 0.004 13 8 no 0.287 0 0
1 77 PRO QB 132 no 100.0 99.1 1.067 1.076 0.009 10 6 no 0.191 0 0
1 77 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
1 77 PRO QG 113 no 100.0 0.0 0.000 0.004 0.004 11 4 no 0.287 0 0
1 78 LYS QB 28 no 100.0 99.9 4.107 4.110 0.003 19 8 no 0.212 0 0
1 78 LYS QD 264 no 80.0 100.0 0.220 0.220 0.000 4 2 no 0.000 0 0
1 78 LYS QE 263 no 95.0 99.9 0.487 0.488 0.001 4 2 no 0.080 0 0
1 78 LYS QG 262 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.157 0 0
1 79 GLY QA 170 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 80 TYR QB 48 no 100.0 24.0 0.001 0.002 0.002 15 3 no 0.160 0 0
1 82 TYR QB 45 no 100.0 0.2 0.000 0.001 0.001 15 2 no 0.113 0 0
1 83 ILE QG 108 no 5.0 100.0 0.019 0.019 0.000 11 1 no 0.000 0 0
1 84 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.042 0 0
1 85 PHE QB 26 no 100.0 100.0 0.659 0.659 0.000 19 6 no 0.010 0 0
1 87 GLU QB 94 no 55.0 98.6 0.195 0.197 0.003 12 2 no 0.184 0 0
1 87 GLU QG 298 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QB 241 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 88 ARG QD 83 no 100.0 99.9 1.316 1.318 0.002 13 7 no 0.135 0 0
1 88 ARG QG 247 no 100.0 100.0 0.922 0.923 0.000 5 2 no 0.080 0 0
1 89 ASN QB 149 no 40.0 96.6 0.135 0.140 0.005 9 4 no 0.184 0 0
1 89 ASN QD 308 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 91 VAL QG 2 no 100.0 99.9 10.246 10.258 0.012 38 12 no 0.193 0 0
1 92 ASP QB 206 no 85.0 99.8 1.096 1.098 0.002 7 1 no 0.072 0 0
1 95 VAL QG 65 no 95.0 99.9 0.678 0.679 0.001 14 2 no 0.069 0 0
1 97 MET QB 169 no 75.0 99.2 0.271 0.273 0.002 8 0 no 0.132 0 0
1 97 MET QG 168 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 98 ASP QB 93 no 30.0 88.7 0.013 0.015 0.002 12 2 no 0.084 0 0
1 99 GLU QB 223 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 GLU QG 200 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 101 VAL QG 30 no 100.0 99.9 4.150 4.154 0.004 18 2 no 0.114 0 0
1 102 PHE QB 167 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 103 ARG QB 180 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 103 ARG QD 72 no 15.0 99.3 0.038 0.039 0.000 14 9 no 0.066 0 0
1 103 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 103 ARG QH1 220 no 100.0 99.8 1.660 1.664 0.003 7 5 no 0.136 0 0
1 104 GLY QA 179 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 105 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 105 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 15 9 no 0.044 0 0
1 105 ARG QG 187 no 15.0 99.7 0.278 0.279 0.001 8 3 no 0.115 0 0
1 107 ILE QG 297 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LYS QB 213 no 95.0 64.0 0.003 0.005 0.002 7 2 no 0.305 0 0
1 108 LYS QD 127 no 100.0 98.6 0.422 0.428 0.006 10 5 no 0.169 0 0
1 108 LYS QE 136 no 100.0 39.6 0.002 0.006 0.003 10 8 no 0.305 0 0
1 108 LYS QG 96 no 5.0 100.0 0.003 0.003 0.000 12 5 no 0.000 0 0
1 109 VAL QG 18 no 25.0 97.8 0.101 0.103 0.002 25 6 yes 2.125 1 2
1 110 LEU QB 261 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 110 LEU QD 16 no 100.0 99.9 12.064 12.082 0.018 26 17 no 0.210 0 0
1 111 PRO QB 101 no 10.0 91.1 0.004 0.005 0.000 12 8 no 0.064 0 0
1 111 PRO QD 88 no 100.0 0.0 0.000 0.004 0.004 13 10 no 0.120 0 0
1 111 PRO QG 74 no 90.0 94.3 0.085 0.090 0.005 14 10 no 0.095 0 0
1 112 LYS QB 70 no 50.0 92.4 0.261 0.283 0.022 14 4 no 0.387 0 0
1 112 LYS QE 148 no 20.0 95.7 0.323 0.337 0.015 9 4 no 0.297 0 0
1 112 LYS QG 212 no 100.0 0.0 0.000 0.001 0.001 7 2 no 0.099 0 0
1 113 ARG QB 275 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 ARG QD 296 no 35.0 99.4 0.167 0.168 0.001 2 0 no 0.073 0 0
1 113 ARG QG 316 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ASN QB 123 no 60.0 98.8 0.424 0.429 0.005 10 4 no 0.165 0 0
1 115 ASN QD 266 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 117 PRO QB 295 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLY QA 294 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ILE QG 166 no 15.0 95.2 0.001 0.001 0.000 8 0 no 0.034 0 0
1 120 SER QB 293 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASP QB 274 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 6 MET QB 315 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 7 GLN QB 292 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 LYS QB 314 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 LYS QG 291 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 MET QB 313 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 16 GLY QA 273 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 18 TYR QB 178 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 18 TYR QD 307 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 20 GLU QB 118 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.084 0 0
2 20 GLU QG 228 no 30.0 99.8 0.080 0.080 0.000 6 2 no 0.039 0 0
2 21 GLY QA 193 no 100.0 99.5 2.110 2.122 0.011 8 4 no 0.210 0 0
2 22 PRO QB 217 no 10.0 100.0 0.003 0.003 0.000 7 4 no 0.000 0 0
2 22 PRO QD 57 no 100.0 100.0 0.002 0.002 0.000 15 11 no 0.134 0 0
2 22 PRO QG 215 no 100.0 95.6 0.008 0.008 0.000 7 3 no 0.217 0 0
2 23 PRO QB 122 no 80.0 99.2 0.722 0.727 0.006 10 4 no 0.156 0 0
2 23 PRO QD 143 no 25.0 92.2 0.004 0.004 0.000 9 3 no 0.067 0 0
2 23 PRO QG 246 no 25.0 86.4 0.003 0.004 0.001 5 2 no 0.053 0 0
2 24 GLN QB 192 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 24 GLN QE 306 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 24 GLN QG 157 no 100.0 99.7 0.684 0.686 0.002 9 6 no 0.090 0 0
2 25 PRO QB 232 no 50.0 100.0 0.013 0.013 0.000 6 3 no 0.000 0 0
2 25 PRO QD 82 no 90.0 98.5 0.092 0.093 0.001 13 7 no 0.075 0 0
2 25 PRO QG 272 no 25.0 68.5 0.005 0.008 0.002 3 0 no 0.107 0 0
2 26 LEU QB 54 no 10.0 89.0 0.003 0.003 0.000 15 9 no 0.066 0 0
2 26 LEU QD 9 no 100.0 99.9 9.672 9.687 0.014 29 18 no 0.184 0 0
2 27 SER QB 41 no 50.0 99.0 0.392 0.396 0.004 16 5 no 0.179 0 0
2 29 GLU QB 245 no 75.0 100.0 1.018 1.018 0.000 5 2 no 0.069 0 0
2 29 GLU QG 240 no 80.0 99.1 1.308 1.319 0.012 5 1 no 0.167 0 0
2 30 GLU QB 31 no 100.0 95.0 0.006 0.006 0.000 18 9 no 0.179 0 0
2 30 GLU QG 77 no 100.0 99.6 1.728 1.736 0.008 13 6 no 0.145 0 0
2 31 LYS QB 222 no 5.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 LYS QD 244 no 15.0 92.2 0.012 0.014 0.001 5 2 no 0.140 0 0
2 31 LYS QE 153 no 70.0 99.7 0.580 0.581 0.001 9 5 no 0.075 0 0
2 31 LYS QG 147 no 15.0 100.0 0.037 0.037 0.000 9 4 no 0.000 0 0
2 32 LYS QB 271 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 32 LYS QD 225 no 75.0 96.7 0.322 0.333 0.011 6 1 no 0.224 0 0
2 32 LYS QE 231 no 85.0 93.6 0.378 0.405 0.026 6 3 no 0.310 0 0
2 32 LYS QG 205 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.003 0 0
2 33 GLU QB 252 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 GLU QG 255 no 60.0 99.9 0.536 0.537 0.001 4 1 no 0.076 0 0
2 34 ILE QG 107 no 50.0 100.0 0.016 0.016 0.000 11 1 no 0.000 0 0
2 35 ASP QB 199 no 5.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 36 LYS QB 126 no 75.0 98.3 0.088 0.090 0.001 10 5 no 0.100 0 0
2 36 LYS QD 281 no 75.0 99.9 1.016 1.017 0.001 3 2 no 0.076 0 0
2 36 LYS QE 283 no 55.0 99.2 0.078 0.079 0.001 3 3 no 0.050 0 0
2 36 LYS QG 204 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 37 ARG QB 112 no 65.0 100.0 0.275 0.275 0.000 11 4 no 0.000 0 0
2 37 ARG QD 235 no 70.0 97.7 0.041 0.042 0.001 6 4 no 0.082 0 0
2 37 ARG QG 186 no 30.0 89.7 0.048 0.054 0.006 8 3 no 0.187 0 0
2 37 ARG QH1 302 no 45.0 100.0 0.263 0.263 0.000 2 1 no 0.022 0 0
2 38 SER QB 76 no 100.0 0.0 0.000 0.001 0.001 13 6 no 0.063 0 0
2 39 VAL QG 5 no 100.0 99.7 2.524 2.531 0.007 31 3 no 0.182 0 0
2 40 TYR QB 139 no 70.0 99.1 0.284 0.287 0.003 9 2 no 0.194 0 0
2 41 VAL QG 11 no 100.0 99.7 1.208 1.211 0.003 27 5 no 0.025 0 0
2 42 GLY QA 64 no 100.0 100.0 0.001 0.001 0.000 14 2 no 0.098 0 0
2 43 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.017 0 0
2 43 ASN QD 19 no 100.0 99.9 1.934 1.937 0.002 25 14 no 0.157 0 0
2 44 VAL QG 13 no 100.0 100.0 6.913 6.914 0.000 26 8 no 0.060 0 0
2 45 ASP QB 173 no 25.0 99.8 0.029 0.029 0.000 8 1 no 0.031 0 0
2 46 TYR QB 138 no 100.0 0.0 0.000 0.002 0.002 9 2 no 0.170 0 0
2 47 GLY QA 211 no 40.0 99.6 0.480 0.482 0.002 7 2 no 0.133 0 0
2 48 SER QB 131 no 60.0 99.6 0.284 0.286 0.001 10 6 no 0.068 0 0
2 51 GLN QB 270 no 15.0 97.9 0.020 0.020 0.000 3 0 no 0.085 0 0
2 51 GLN QE 305 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 51 GLN QG 227 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.135 0 0
2 53 LEU QB 33 no 5.0 11.1 0.000 0.003 0.003 17 4 no 0.084 0 0
2 53 LEU QD 3 no 100.0 69.2 18.672 26.981 8.309 35 14 yes 2.855 5 6
2 54 GLU QB 165 no 40.0 98.4 0.280 0.284 0.005 8 0 no 0.140 0 0
2 54 GLU QG 164 no 30.0 92.3 0.029 0.032 0.002 8 0 no 0.188 0 0
2 56 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 57 PHE QB 44 no 90.0 54.3 0.000 0.000 0.000 15 2 no 0.017 0 0
2 57 PHE QD 185 yes 85.0 70.2 0.940 1.340 0.400 8 3 yes 1.634 3 5
2 57 PHE QE 152 yes 85.0 84.1 6.530 7.763 1.233 9 5 yes 1.733 3 5
2 59 SER QB 251 no 100.0 100.0 0.514 0.514 0.000 4 0 no 0.000 0 0
2 60 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.028 0 0
2 61 GLY QA 237 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 62 SER QB 198 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 63 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 64 ASN QB 51 no 65.0 97.7 0.057 0.059 0.001 15 6 no 0.091 0 0
2 64 ASN QD 191 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 65 ARG QB 184 no 15.0 99.5 0.038 0.038 0.000 8 3 no 0.060 0 0
2 65 ARG QD 115 no 35.0 96.1 0.034 0.035 0.001 11 8 no 0.093 0 0
2 65 ARG QG 21 no 30.0 83.8 0.045 0.054 0.009 24 10 no 0.166 0 0
2 66 ILE QG 61 no 100.0 45.9 0.004 0.008 0.005 14 1 no 0.131 0 0
2 68 ILE QG 39 no 90.0 98.6 0.412 0.418 0.006 16 2 no 0.131 0 0
2 69 LEU QB 49 no 100.0 0.0 0.000 0.001 0.001 15 4 no 0.118 0 0
2 69 LEU QD 7 no 100.0 99.9 17.330 17.341 0.011 29 8 no 0.255 0 0
2 70 CYS QB 89 no 100.0 99.8 2.973 2.980 0.007 12 0 no 0.294 0 0
2 71 ASP QB 23 no 10.0 88.8 0.160 0.181 0.020 22 7 no 0.336 0 0
2 72 LYS QB 151 no 100.0 0.0 0.000 0.001 0.001 9 5 no 0.068 0 0
2 72 LYS QD 320 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 72 LYS QE 97 no 100.0 99.7 1.928 1.934 0.006 12 7 no 0.128 0 0
2 72 LYS QG 130 no 40.0 99.4 0.739 0.744 0.004 10 6 no 0.121 0 0
2 73 PHE QB 117 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.133 0 0
2 74 SER QB 269 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 75 GLY QA 177 no 100.0 100.0 0.283 0.283 0.000 8 2 no 0.000 0 0
2 76 HIS QB 85 no 100.0 100.0 1.842 1.842 0.000 13 8 no 0.059 0 0
2 77 PRO QB 129 no 95.0 99.1 0.714 0.720 0.006 10 6 no 0.170 0 0
2 77 PRO QD 103 no 100.0 100.0 0.000 0.000 0.000 12 9 no 0.031 0 0
2 77 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.059 0 0
2 78 LYS QB 27 no 100.0 100.0 4.408 4.410 0.002 19 8 no 0.114 0 0
2 78 LYS QD 260 no 65.0 99.5 0.178 0.179 0.001 4 2 no 0.121 0 0
2 78 LYS QE 259 no 85.0 99.9 0.468 0.468 0.000 4 2 no 0.068 0 0
2 78 LYS QG 258 no 90.0 93.0 0.011 0.012 0.001 4 2 no 0.201 0 0
2 79 GLY QA 163 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 80 TYR QB 47 no 100.0 28.7 0.001 0.003 0.002 15 3 no 0.195 0 0
2 82 TYR QB 43 no 100.0 0.2 0.000 0.003 0.003 15 2 no 0.125 0 0
2 83 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
2 84 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.019 0 0
2 85 PHE QB 25 no 100.0 100.0 0.664 0.664 0.000 19 6 no 0.018 0 0
2 87 GLU QB 92 no 25.0 98.7 0.179 0.181 0.002 12 2 no 0.151 0 0
2 87 GLU QG 290 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 ARG QB 239 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 88 ARG QD 81 no 100.0 99.4 1.464 1.472 0.009 13 7 no 0.349 0 0
2 88 ARG QG 243 no 95.0 100.0 0.641 0.641 0.000 5 2 no 0.002 0 0
2 89 ASN QB 146 no 45.0 98.4 0.176 0.179 0.003 9 4 no 0.121 0 0
2 89 ASN QD 304 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 90 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
2 91 VAL QG 1 no 100.0 99.9 10.462 10.476 0.014 38 12 no 0.182 0 0
2 92 ASP QB 203 no 95.0 99.7 0.930 0.933 0.003 7 1 no 0.092 0 0
2 95 VAL QG 63 no 95.0 100.0 0.752 0.752 0.000 14 2 no 0.059 0 0
2 97 MET QB 162 no 85.0 99.9 0.302 0.303 0.000 8 0 no 0.060 0 0
2 97 MET QG 161 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
2 98 ASP QB 91 no 30.0 80.1 0.023 0.028 0.006 12 2 no 0.084 0 0
2 99 GLU QB 221 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 99 GLU QG 197 no 10.0 100.0 0.012 0.012 0.000 7 0 no 0.000 0 0
2 101 VAL QG 29 no 100.0 99.9 5.232 5.240 0.008 18 2 no 0.175 0 0
2 102 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 103 ARG QB 176 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 103 ARG QD 71 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.068 0 0
2 103 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
2 103 ARG QH1 219 no 100.0 99.8 1.754 1.758 0.004 7 5 no 0.123 0 0
2 104 GLY QA 175 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.021 0 0
2 105 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 105 ARG QD 53 no 100.0 0.0 0.000 0.003 0.003 15 9 no 0.157 0 0
2 105 ARG QG 183 no 25.0 99.9 0.347 0.347 0.000 8 3 no 0.061 0 0
2 107 ILE QG 289 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 108 LYS QB 210 no 5.0 45.2 0.007 0.016 0.009 7 2 no 0.331 0 0
2 108 LYS QD 125 no 100.0 98.2 0.417 0.424 0.008 10 5 no 0.162 0 0
2 108 LYS QE 135 no 100.0 56.9 0.006 0.010 0.004 10 8 no 0.331 0 0
2 108 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 12 5 no 0.000 0 0
2 109 VAL QG 17 no 25.0 93.7 0.097 0.104 0.006 25 6 yes 2.270 1 2
2 110 LEU QB 257 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 110 LEU QD 15 no 100.0 99.7 12.823 12.858 0.035 26 17 no 0.286 0 0
2 111 PRO QB 99 no 15.0 88.9 0.005 0.006 0.001 12 8 no 0.111 0 0
2 111 PRO QD 87 no 100.0 1.8 0.000 0.005 0.005 13 10 no 0.136 0 0
2 111 PRO QG 73 no 85.0 85.0 0.085 0.100 0.015 14 10 no 0.286 0 0
2 112 LYS QB 69 no 25.0 97.6 0.086 0.088 0.002 14 4 no 0.074 0 0
2 112 LYS QE 145 no 10.0 89.4 0.197 0.221 0.023 9 4 no 0.321 0 0
2 112 LYS QG 209 no 100.0 0.0 0.000 0.003 0.003 7 2 no 0.193 0 0
2 113 ARG QB 268 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 113 ARG QD 288 no 55.0 99.7 0.171 0.171 0.001 2 0 no 0.091 0 0
2 113 ARG QG 312 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 115 ASN QB 121 no 70.0 98.8 0.420 0.425 0.005 10 4 no 0.182 0 0
2 115 ASN QD 265 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 117 PRO QB 287 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 118 GLY QA 286 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 119 ILE QG 159 no 15.0 100.0 0.001 0.001 0.000 8 0 no 0.000 0 0
2 120 SER QB 285 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 123 ASP QB 267 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
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