NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
426141 |
2gw6   |
6860 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2gw6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 344
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 1.234
_Stereo_assign_list.Total_e_high_states 219.492
_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 1 SER QB 318 no 25.0 98.0 0.064 0.065 0.001 3 0 no 0.121 0 0
1 2 GLU QB 116 no 95.0 99.6 1.065 1.070 0.004 10 2 no 0.143 0 0
1 2 GLU QG 276 no 50.0 97.1 0.239 0.246 0.007 5 1 no 0.181 0 0
1 3 ASP QB 155 no 90.0 98.8 0.553 0.560 0.007 8 1 no 0.143 0 0
1 5 TRP QB 110 no 45.0 99.7 0.080 0.080 0.000 10 0 no 0.063 0 0
1 6 MET QB 166 no 80.0 99.8 0.567 0.569 0.001 8 2 no 0.123 0 0
1 6 MET QG 282 no 5.0 27.3 0.000 0.000 0.000 5 2 no 0.027 0 0
1 7 GLY QA 196 no 40.0 99.3 0.206 0.207 0.001 7 1 no 0.124 0 0
1 9 HIS QB 115 no 100.0 0.0 0.000 0.006 0.006 10 2 no 0.199 0 0
1 10 PRO QB 275 no 65.0 100.0 0.010 0.010 0.000 5 1 no 0.000 0 0
1 10 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 10 PRO QG 338 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LYS QB 274 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 11 LYS QE 332 no 15.0 89.1 0.036 0.041 0.004 2 0 no 0.257 0 0
1 11 LYS QG 273 no 35.0 99.4 0.039 0.039 0.000 5 1 no 0.058 0 0
1 12 TYR QB 109 no 60.0 60.0 0.003 0.005 0.002 10 0 no 0.120 0 0
1 13 LEU QB 165 no 85.0 99.5 0.531 0.534 0.003 8 2 no 0.226 0 0
1 13 LEU QD 22 no 100.0 99.9 7.270 7.278 0.008 17 5 no 0.171 0 0
1 14 GLU QB 296 no 55.0 100.0 0.018 0.018 0.000 4 1 no 0.000 0 0
1 14 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 15 MET QB 344 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 MET QG 206 no 35.0 98.4 0.086 0.087 0.001 7 2 no 0.126 0 0
1 16 MET QB 240 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 MET QG 82 no 20.0 99.6 0.190 0.191 0.001 11 2 no 0.076 0 0
1 17 GLU QB 343 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLU QG 331 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QB 133 no 100.0 0.0 0.000 0.011 0.011 9 2 no 0.343 0 0
1 18 LEU QD 139 no 90.0 99.7 2.658 2.667 0.008 9 3 no 0.285 0 0
1 19 ASP QB 182 no 70.0 93.7 0.266 0.284 0.018 7 0 no 0.317 0 0
1 20 ILE QG 80 no 60.0 97.0 0.047 0.049 0.001 11 1 no 0.105 0 0
1 21 GLY QA 317 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 ASP QB 228 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLN QB 239 no 5.0 84.5 0.001 0.002 0.000 6 2 no 0.069 0 0
1 25 GLN QE 40 no 95.0 98.3 1.156 1.176 0.019 15 6 no 0.186 0 0
1 25 GLN QG 58 no 95.0 39.4 0.005 0.012 0.007 13 4 no 0.312 0 0
1 26 VAL QG 28 no 100.0 100.0 0.762 0.762 0.000 16 0 no 0.023 0 0
1 27 TYR QB 34 no 95.0 58.1 0.000 0.000 0.000 15 1 no 0.040 0 0
1 28 VAL QG 4 no 65.0 93.7 0.084 0.090 0.006 25 3 no 0.101 0 0
1 30 PHE QB 264 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 31 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 31 LEU QD 36 no 40.0 100.0 1.489 1.490 0.000 15 4 no 0.040 0 0
1 32 VAL QG 42 no 100.0 99.6 1.529 1.535 0.006 14 2 no 0.114 0 0
1 33 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 34 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
1 34 LEU QD 24 no 100.0 100.0 3.636 3.636 0.001 17 6 no 0.061 0 0
1 35 ASP QB 108 no 100.0 100.0 0.003 0.003 0.000 10 0 no 0.108 0 0
1 36 LEU QB 31 no 100.0 100.0 0.000 0.000 0.000 16 6 no 0.043 0 0
1 36 LEU QD 2 no 100.0 100.0 6.037 6.040 0.003 36 16 no 0.094 0 0
1 37 MET QB 194 no 10.0 98.4 0.080 0.081 0.001 7 1 no 0.161 0 0
1 37 MET QG 342 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 GLU QB 316 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 38 GLU QG 132 no 100.0 98.9 1.885 1.905 0.020 9 2 no 0.233 0 0
1 40 LYS QB 248 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 40 LYS QD 212 no 25.0 100.0 0.089 0.089 0.000 7 3 no 0.012 0 0
1 40 LYS QE 205 no 5.0 92.9 0.042 0.045 0.003 7 2 no 0.158 0 0
1 40 LYS QG 211 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 41 SER QB 315 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 42 TRP QB 131 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 43 HIS QB 76 no 100.0 97.7 0.001 0.001 0.000 11 0 no 0.095 0 0
1 44 GLU QB 181 no 85.0 97.4 0.235 0.242 0.006 7 0 no 0.171 0 0
1 44 GLU QG 130 no 95.0 99.9 0.207 0.207 0.000 9 2 no 0.037 0 0
1 45 VAL QG 6 no 70.0 95.6 0.098 0.102 0.004 25 8 no 0.161 0 0
1 46 ASN QD 90 no 5.0 99.7 0.081 0.081 0.000 11 3 no 0.056 0 0
1 47 CYS QB 46 no 30.0 34.1 0.003 0.008 0.005 14 3 no 0.183 0 0
1 48 VAL QG 172 no 100.0 100.0 15.483 15.488 0.004 8 3 no 0.115 0 0
1 49 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 50 LEU QB 57 no 100.0 100.0 0.001 0.001 0.000 13 4 no 0.068 0 0
1 50 LEU QD 38 no 25.0 98.7 0.172 0.174 0.002 15 5 no 0.123 0 0
1 51 PRO QB 129 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.028 0 0
1 51 PRO QD 18 no 100.0 99.4 0.721 0.725 0.005 19 9 no 0.115 0 0
1 51 PRO QG 193 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 52 GLU QB 272 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 GLU QG 192 no 65.0 99.6 0.234 0.235 0.001 7 1 no 0.074 0 0
1 53 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 53 LEU QD 163 no 35.0 100.0 0.188 0.188 0.000 8 2 no 0.000 0 0
1 54 GLN QB 314 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 54 GLN QE 66 no 65.0 99.5 1.454 1.462 0.008 12 4 no 0.148 0 0
1 54 GLN QG 89 no 100.0 0.0 0.000 0.002 0.002 11 3 no 0.122 0 0
1 55 LEU QB 88 no 60.0 99.2 1.206 1.215 0.009 11 3 no 0.143 0 0
1 55 LEU QD 104 no 90.0 99.9 3.693 3.697 0.005 11 6 no 0.111 0 0
1 57 CYS QB 16 no 55.0 97.3 0.487 0.501 0.014 21 8 no 0.281 0 0
1 58 LEU QB 154 no 60.0 84.4 0.020 0.024 0.004 8 1 no 0.128 0 0
1 58 LEU QD 14 no 100.0 99.4 4.587 4.616 0.028 23 8 no 0.233 0 0
1 59 VAL QG 53 no 100.0 99.7 1.566 1.570 0.004 13 3 no 0.192 0 0
1 60 GLY QA 180 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 62 GLU QB 70 no 30.0 99.8 0.235 0.235 0.000 12 6 no 0.088 0 0
1 62 GLU QG 120 no 5.0 15.3 0.000 0.002 0.002 10 3 no 0.142 0 0
1 63 ILE QG 149 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 64 GLU QB 171 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.029 0 0
1 64 GLU QG 119 no 45.0 100.0 0.172 0.172 0.000 10 3 no 0.027 0 0
1 65 GLY QA 263 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.033 0 0
1 66 GLU QB 227 no 70.0 100.0 0.749 0.749 0.000 6 0 no 0.068 0 0
1 66 GLU QG 226 no 70.0 99.9 0.610 0.611 0.001 6 0 no 0.075 0 0
1 67 GLY QA 290 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 68 LEU QD 137 no 75.0 98.5 0.490 0.497 0.007 9 3 no 0.341 0 0
1 69 GLN QB 295 no 65.0 98.0 0.412 0.420 0.009 4 1 no 0.161 0 0
1 69 GLN QE 74 no 95.0 99.2 0.828 0.835 0.006 12 8 no 0.239 0 0
1 69 GLN QG 281 no 50.0 99.8 0.506 0.507 0.001 5 2 no 0.106 0 0
1 71 VAL QG 62 no 85.0 99.6 1.602 1.609 0.007 12 0 no 0.234 0 0
1 72 VAL QG 10 no 65.0 93.7 0.307 0.328 0.021 24 8 no 0.281 0 0
1 73 PRO QB 238 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 PRO QD 69 no 55.0 99.8 0.288 0.289 0.001 12 6 no 0.108 0 0
1 73 PRO QG 284 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 75 PRO QB 52 no 10.0 100.0 0.037 0.037 0.000 13 3 no 0.000 0 0
1 75 PRO QD 271 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 75 PRO QG 153 no 95.0 100.0 0.608 0.608 0.000 8 1 no 0.000 0 0
1 76 ILE QG 191 no 90.0 100.0 1.308 1.309 0.001 7 1 no 0.103 0 0
1 79 SER QB 124 no 35.0 95.6 0.224 0.235 0.010 10 4 no 0.199 0 0
1 80 LEU QB 174 no 100.0 100.0 0.006 0.006 0.000 8 4 no 0.158 0 0
1 80 LEU QD 123 no 60.0 100.0 0.763 0.763 0.000 10 4 no 0.037 0 0
1 81 SER QB 79 no 5.0 99.9 0.003 0.003 0.000 11 1 no 0.006 0 0
1 82 HIS QB 190 no 90.0 97.7 0.506 0.518 0.012 7 1 no 0.176 0 0
1 83 ASN QB 280 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 83 ASN QD 298 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.039 0 0
1 84 ARG QB 247 no 10.0 100.0 0.005 0.005 0.000 6 3 no 0.006 0 0
1 84 ARG QD 60 no 100.0 99.0 0.822 0.831 0.008 13 5 no 0.181 0 0
1 84 ARG QG 324 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 86 ARG QB 237 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 86 ARG QD 102 no 100.0 99.9 1.719 1.720 0.001 11 5 no 0.117 0 0
1 86 ARG QG 204 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 87 GLU QB 334 no 20.0 100.0 0.158 0.158 0.000 2 1 no 0.035 0 0
1 87 GLU QG 294 no 20.0 89.1 0.035 0.040 0.004 4 1 no 0.111 0 0
1 88 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 89 LEU QB 262 no 100.0 12.5 0.000 0.003 0.002 5 0 no 0.222 0 0
1 89 LEU QD 203 no 100.0 99.8 1.346 1.349 0.003 7 2 no 0.160 0 0
1 90 LYS QB 246 no 100.0 99.5 0.641 0.644 0.003 6 3 no 0.160 0 0
1 90 LYS QE 337 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 90 LYS QG 202 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 92 SER QB 261 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 94 LYS QB 326 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 94 LYS QD 245 no 40.0 99.6 0.118 0.119 0.001 6 3 no 0.100 0 0
1 94 LYS QE 216 no 55.0 99.7 0.206 0.207 0.001 7 5 no 0.089 0 0
1 94 LYS QG 210 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 95 LEU QB 99 no 10.0 96.5 0.027 0.028 0.001 11 4 no 0.083 0 0
1 95 LEU QD 98 no 100.0 99.9 1.007 1.007 0.001 11 4 no 0.074 0 0
1 96 GLN QB 97 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.041 0 0
1 96 GLN QE 20 no 80.0 99.0 1.452 1.467 0.015 18 11 no 0.182 0 0
1 96 GLN QG 96 no 10.0 68.7 0.003 0.004 0.001 11 4 no 0.124 0 0
1 97 GLY QA 260 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 98 ASP QB 147 no 35.0 99.6 0.226 0.227 0.001 9 6 no 0.085 0 0
1 99 PRO QB 313 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 PRO QD 230 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.006 0 0
1 100 ASP QB 225 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 101 LEU QB 146 no 25.0 99.7 0.227 0.228 0.001 9 6 no 0.085 0 0
1 101 LEU QD 33 no 40.0 96.7 0.107 0.111 0.004 16 11 no 0.152 0 0
1 102 PRO QB 236 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 102 PRO QD 73 no 95.0 83.3 0.001 0.001 0.000 12 8 no 0.080 0 0
1 103 MET QB 259 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 103 MET QG 224 no 65.0 98.9 0.728 0.735 0.008 6 0 no 0.240 0 0
1 104 SER QB 48 no 65.0 98.4 1.031 1.048 0.016 14 4 no 0.186 0 0
1 105 PHE QB 258 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 107 LEU QB 170 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.074 0 0
1 107 LEU QD 8 no 100.0 99.9 6.925 6.929 0.004 24 6 no 0.178 0 0
1 109 ILE QG 45 no 40.0 99.6 0.337 0.339 0.001 14 3 no 0.120 0 0
1 110 VAL QG 27 no 95.0 99.1 1.225 1.236 0.011 16 0 no 0.230 0 0
1 111 GLU QB 312 no 20.0 100.0 0.020 0.020 0.000 3 0 no 0.000 0 0
1 111 GLU QG 311 no 30.0 99.7 0.134 0.135 0.000 3 0 no 0.081 0 0
1 112 SER QB 330 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ASP QB 289 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 SER QB 310 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 116 ILE QG 223 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 117 VAL QG 64 no 100.0 100.0 5.635 5.637 0.002 12 2 no 0.152 0 0
1 118 TYR QB 288 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 TYR QB 179 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 120 LYS QB 323 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.006 0 0
1 120 LYS QD 250 no 75.0 97.7 0.482 0.493 0.012 6 4 no 0.283 0 0
1 120 LYS QE 145 no 95.0 97.3 1.596 1.640 0.044 9 6 no 0.288 0 0
1 120 LYS QG 214 no 65.0 98.2 0.583 0.593 0.011 7 4 no 0.199 0 0
1 121 LEU QB 309 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 121 LEU QD 12 no 100.0 99.5 6.795 6.827 0.032 23 5 no 0.229 0 0
1 123 ASP QB 322 no 100.0 99.2 1.263 1.273 0.010 3 1 no 0.183 0 0
2 1 SER QB 308 no 35.0 99.2 0.040 0.040 0.000 3 0 no 0.068 0 0
2 2 GLU QB 114 no 65.0 99.1 0.650 0.655 0.006 10 2 no 0.136 0 0
2 2 GLU QG 270 no 40.0 97.2 0.179 0.184 0.005 5 1 no 0.146 0 0
2 3 ASP QB 152 no 80.0 98.9 0.561 0.568 0.006 8 1 no 0.176 0 0
2 5 TRP QB 107 no 55.0 98.1 0.103 0.105 0.002 10 0 no 0.173 0 0
2 6 MET QB 161 no 35.0 98.4 0.123 0.125 0.002 8 2 no 0.143 0 0
2 6 MET QG 279 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 7 GLY QA 189 no 50.0 99.8 0.328 0.328 0.001 7 1 no 0.105 0 0
2 9 HIS QB 113 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.213 0 0
2 10 PRO QB 269 no 80.0 100.0 0.029 0.029 0.000 5 1 no 0.000 0 0
2 10 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
2 10 PRO QG 336 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 11 LYS QB 268 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 11 LYS QE 329 no 25.0 88.2 0.037 0.042 0.005 2 0 no 0.274 0 0
2 11 LYS QG 267 no 35.0 99.3 0.040 0.040 0.000 5 1 no 0.067 0 0
2 12 TYR QB 106 no 75.0 42.9 0.001 0.003 0.002 10 0 no 0.133 0 0
2 13 LEU QB 160 no 50.0 99.9 0.188 0.188 0.000 8 2 no 0.044 0 0
2 13 LEU QD 21 no 100.0 99.9 8.274 8.278 0.004 17 5 no 0.190 0 0
2 14 GLU QB 293 no 65.0 100.0 0.026 0.026 0.000 4 1 no 0.000 0 0
2 14 GLU QG 188 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 15 MET QB 341 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 15 MET QG 201 no 35.0 97.8 0.153 0.157 0.003 7 2 no 0.185 0 0
2 16 MET QB 235 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 16 MET QG 81 no 15.0 99.0 0.074 0.074 0.001 11 2 no 0.066 0 0
2 17 GLU QB 340 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 17 GLU QG 328 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 LEU QB 159 no 15.0 99.7 0.232 0.233 0.001 8 2 no 0.111 0 0
2 18 LEU QD 136 no 90.0 99.6 3.401 3.415 0.014 9 3 no 0.404 0 0
2 19 ASP QB 178 no 65.0 94.6 0.185 0.196 0.011 7 0 no 0.244 0 0
2 20 ILE QG 78 no 25.0 99.6 0.120 0.120 0.001 11 1 no 0.086 0 0
2 21 GLY QA 307 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 22 ASP QB 222 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 25 GLN QB 234 no 5.0 81.8 0.006 0.007 0.001 6 2 no 0.126 0 0
2 25 GLN QE 39 no 90.0 98.5 1.126 1.143 0.017 15 6 no 0.235 0 0
2 25 GLN QG 56 no 5.0 35.7 0.002 0.006 0.004 13 4 no 0.141 0 0
2 26 VAL QG 26 no 100.0 100.0 0.757 0.757 0.000 16 0 no 0.036 0 0
2 27 TYR QB 29 no 100.0 99.7 0.009 0.009 0.000 16 1 no 0.158 0 0
2 28 VAL QG 3 no 70.0 92.0 0.140 0.152 0.012 25 3 no 0.204 0 0
2 30 PHE QB 257 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 31 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
2 31 LEU QD 35 no 40.0 100.0 1.512 1.512 0.000 15 4 no 0.044 0 0
2 32 VAL QG 41 no 100.0 99.7 1.536 1.540 0.004 14 2 no 0.112 0 0
2 33 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 13 3 no 0.000 0 0
2 34 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 34 LEU QD 23 no 100.0 100.0 3.625 3.626 0.001 17 6 no 0.102 0 0
2 35 ASP QB 105 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.057 0 0
2 36 LEU QB 30 no 100.0 100.0 0.001 0.001 0.000 16 6 no 0.101 0 0
2 36 LEU QD 1 no 100.0 100.0 6.879 6.881 0.002 36 16 no 0.084 0 0
2 37 MET QB 187 no 5.0 100.0 0.016 0.016 0.000 7 1 no 0.000 0 0
2 37 MET QG 339 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 38 GLU QB 306 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 38 GLU QG 128 no 100.0 99.1 1.805 1.821 0.016 9 2 no 0.195 0 0
2 40 LYS QB 244 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 40 LYS QD 209 no 25.0 99.5 0.007 0.007 0.000 7 3 no 0.025 0 0
2 40 LYS QE 200 no 5.0 47.1 0.000 0.001 0.001 7 2 no 0.077 0 0
2 40 LYS QG 208 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.044 0 0
2 41 SER QB 305 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 42 TRP QB 127 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 43 HIS QB 75 no 100.0 88.4 0.000 0.000 0.000 11 0 no 0.044 0 0
2 44 GLU QB 177 no 95.0 97.3 0.448 0.460 0.012 7 0 no 0.225 0 0
2 44 GLU QG 126 no 95.0 99.7 0.354 0.355 0.001 9 2 no 0.105 0 0
2 45 VAL QG 5 no 65.0 93.8 0.089 0.095 0.006 25 8 no 0.196 0 0
2 46 ASN QD 86 no 10.0 98.8 0.058 0.059 0.001 11 3 no 0.105 0 0
2 47 CYS QB 44 no 25.0 39.3 0.003 0.007 0.004 14 3 no 0.146 0 0
2 48 VAL QG 169 no 100.0 100.0 14.631 14.633 0.002 8 3 no 0.075 0 0
2 49 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
2 50 LEU QB 55 no 100.0 100.0 0.001 0.001 0.000 13 4 no 0.053 0 0
2 50 LEU QD 37 no 25.0 99.4 0.159 0.160 0.001 15 5 no 0.092 0 0
2 51 PRO QB 125 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.076 0 0
2 51 PRO QD 17 no 100.0 99.7 0.535 0.537 0.002 19 9 no 0.073 0 0
2 51 PRO QG 186 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.001 0 0
2 52 GLU QB 266 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 52 GLU QG 185 no 80.0 99.5 0.520 0.522 0.003 7 1 no 0.164 0 0
2 53 LEU QB 158 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 53 LEU QD 157 no 40.0 100.0 0.376 0.376 0.000 8 2 no 0.041 0 0
2 54 GLN QB 304 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 54 GLN QE 65 no 45.0 99.6 1.058 1.062 0.004 12 4 no 0.146 0 0
2 54 GLN QG 85 no 100.0 9.3 0.000 0.004 0.004 11 3 no 0.110 0 0
2 55 LEU QB 84 no 65.0 99.2 1.366 1.377 0.010 11 3 no 0.209 0 0
2 55 LEU QD 103 no 95.0 99.8 3.625 3.631 0.006 11 6 no 0.221 0 0
2 57 CYS QB 15 no 80.0 97.9 0.626 0.640 0.014 21 8 no 0.189 0 0
2 58 LEU QB 151 no 45.0 88.5 0.008 0.009 0.001 8 1 no 0.076 0 0
2 58 LEU QD 13 no 100.0 99.3 4.397 4.426 0.029 23 8 no 0.219 0 0
2 59 VAL QG 50 no 100.0 99.9 1.876 1.878 0.003 13 3 no 0.161 0 0
2 60 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 62 GLU QB 68 no 45.0 99.9 0.410 0.411 0.001 12 6 no 0.103 0 0
2 62 GLU QG 118 no 5.0 0.2 0.000 0.001 0.001 10 3 no 0.087 0 0
2 63 ILE QG 148 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 64 GLU QB 168 no 10.0 100.0 0.001 0.001 0.000 8 3 no 0.000 0 0
2 64 GLU QG 117 no 25.0 99.4 0.043 0.044 0.000 10 3 no 0.058 0 0
2 65 GLY QA 256 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.024 0 0
2 66 GLU QB 221 no 70.0 99.8 0.418 0.418 0.001 6 0 no 0.125 0 0
2 66 GLU QG 220 no 55.0 99.7 0.506 0.507 0.001 6 0 no 0.097 0 0
2 67 GLY QA 287 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 68 LEU QB 156 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 68 LEU QD 134 no 55.0 97.6 0.231 0.237 0.006 9 3 no 0.274 0 0
2 69 GLN QB 292 no 75.0 98.4 0.474 0.482 0.008 4 1 no 0.191 0 0
2 69 GLN QE 72 no 90.0 99.1 0.599 0.605 0.006 12 8 no 0.148 0 0
2 69 GLN QG 278 no 75.0 99.6 0.777 0.780 0.003 5 2 no 0.172 0 0
2 71 VAL QG 61 no 80.0 99.7 1.740 1.745 0.005 12 0 no 0.199 0 0
2 72 VAL QG 9 no 65.0 95.4 0.371 0.389 0.018 24 8 no 0.189 0 0
2 73 PRO QB 233 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 73 PRO QD 67 no 55.0 100.0 0.416 0.416 0.000 12 6 no 0.021 0 0
2 73 PRO QG 283 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
2 75 PRO QB 49 no 55.0 92.6 0.033 0.035 0.003 13 3 no 0.122 0 0
2 75 PRO QD 265 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 75 PRO QG 150 no 100.0 98.4 3.300 3.353 0.053 8 1 no 0.395 0 0
2 76 ILE QG 184 no 90.0 99.4 0.503 0.507 0.003 7 1 no 0.182 0 0
2 79 SER QB 122 no 100.0 98.3 2.406 2.447 0.041 10 4 no 0.283 0 0
2 80 LEU QB 173 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.065 0 0
2 80 LEU QD 121 no 70.0 100.0 2.786 2.787 0.001 10 4 no 0.123 0 0
2 81 SER QB 77 no 100.0 0.0 0.000 0.067 0.067 11 1 no 0.440 0 0
2 82 HIS QB 183 no 90.0 96.6 0.466 0.483 0.016 7 1 no 0.192 0 0
2 83 ASN QB 277 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 83 ASN QD 297 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.054 0 0
2 84 ARG QB 243 no 10.0 99.6 0.062 0.062 0.000 6 3 no 0.053 0 0
2 84 ARG QD 59 no 100.0 98.7 1.237 1.253 0.016 13 5 no 0.212 0 0
2 84 ARG QG 321 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 86 ARG QB 232 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 86 ARG QD 101 no 100.0 99.9 1.642 1.644 0.002 11 5 no 0.133 0 0
2 86 ARG QG 199 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 87 GLU QB 333 no 20.0 100.0 0.151 0.151 0.000 2 1 no 0.020 0 0
2 87 GLU QG 291 no 20.0 61.3 0.009 0.014 0.005 4 1 no 0.221 0 0
2 88 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
2 89 LEU QB 255 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.031 0 0
2 89 LEU QD 198 no 100.0 99.1 1.351 1.363 0.012 7 2 no 0.211 0 0
2 90 LYS QB 242 no 100.0 99.4 0.597 0.600 0.003 6 3 no 0.152 0 0
2 90 LYS QE 335 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 90 LYS QG 197 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
2 92 SER QB 254 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 94 LYS QB 325 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 94 LYS QD 241 no 50.0 98.9 0.064 0.065 0.001 6 3 no 0.076 0 0
2 94 LYS QE 215 no 50.0 99.9 0.253 0.253 0.000 7 5 no 0.074 0 0
2 94 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
2 95 LEU QB 94 no 10.0 100.0 0.003 0.003 0.000 11 4 no 0.003 0 0
2 95 LEU QD 93 no 95.0 99.9 1.096 1.098 0.001 11 4 no 0.112 0 0
2 96 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.028 0 0
2 96 GLN QE 19 no 90.0 99.5 1.544 1.552 0.008 18 11 no 0.172 0 0
2 96 GLN QG 91 no 10.0 84.7 0.006 0.007 0.001 11 4 no 0.130 0 0
2 97 GLY QA 253 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 98 ASP QB 144 no 50.0 99.6 0.357 0.358 0.001 9 6 no 0.155 0 0
2 99 PRO QB 303 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 99 PRO QD 229 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
2 100 ASP QB 219 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 101 LEU QB 143 no 35.0 96.1 0.230 0.239 0.009 9 6 no 0.278 0 0
2 101 LEU QD 32 no 60.0 98.0 0.142 0.145 0.003 16 11 no 0.155 0 0
2 102 PRO QB 231 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 102 PRO QD 71 no 85.0 26.6 0.000 0.001 0.001 12 8 no 0.114 0 0
2 103 MET QB 252 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 103 MET QG 218 no 75.0 98.9 1.045 1.056 0.011 6 0 no 0.284 0 0
2 104 SER QB 47 no 60.0 98.8 0.844 0.854 0.010 14 4 no 0.262 0 0
2 105 PHE QB 251 no 5.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
2 107 LEU QB 167 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.032 0 0
2 107 LEU QD 7 no 100.0 99.4 8.123 8.172 0.049 24 6 no 0.376 0 0
2 109 ILE QG 43 no 70.0 99.7 0.273 0.274 0.001 14 3 no 0.094 0 0
2 110 VAL QG 25 no 95.0 98.5 1.142 1.159 0.017 16 0 no 0.316 0 0
2 111 GLU QB 302 no 10.0 99.2 0.014 0.014 0.000 3 0 no 0.043 0 0
2 111 GLU QG 301 no 40.0 99.1 0.114 0.115 0.001 3 0 no 0.102 0 0
2 112 SER QB 327 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 113 ASP QB 286 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 114 SER QB 300 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 116 ILE QG 217 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 117 VAL QG 63 no 95.0 100.0 3.464 3.465 0.000 12 2 no 0.083 0 0
2 118 TYR QB 285 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 119 TYR QB 175 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 120 LYS QB 320 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.052 0 0
2 120 LYS QD 249 no 70.0 98.4 0.233 0.237 0.004 6 4 no 0.176 0 0
2 120 LYS QE 142 no 85.0 96.7 0.719 0.744 0.025 9 6 no 0.265 0 0
2 120 LYS QG 213 no 60.0 99.7 0.393 0.394 0.001 7 4 no 0.110 0 0
2 121 LEU QB 299 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 121 LEU QD 11 no 100.0 99.5 9.053 9.101 0.048 23 5 no 0.238 0 0
2 123 ASP QB 319 no 75.0 98.9 0.644 0.651 0.007 3 1 no 0.262 0 0
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