NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407396 |
1y4o   |
6396 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y4o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 302
_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 0.725
_Stereo_assign_list.Total_e_high_states 101.497
_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 7 HIS QB 260 no 5.0 95.3 0.085 0.090 0.004 3 0 no 0.217 0 0
1 8 LEU QB 184 no 100.0 96.0 0.003 0.003 0.000 5 1 no 0.122 0 0
1 8 LEU QD 129 no 90.0 99.9 4.504 4.508 0.005 7 3 no 0.154 0 0
1 9 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLU QG 161 no 85.0 92.5 0.154 0.167 0.013 6 1 no 0.236 0 0
1 11 GLU QB 230 no 25.0 98.6 0.660 0.669 0.010 4 1 no 0.287 0 0
1 11 GLU QG 160 no 70.0 99.9 0.495 0.496 0.001 6 1 no 0.068 0 0
1 12 VAL QG 28 no 70.0 99.9 0.238 0.238 0.000 12 1 no 0.067 0 0
1 13 GLU QB 259 no 40.0 99.6 0.095 0.095 0.000 3 0 no 0.086 0 0
1 13 GLU QG 286 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 258 no 95.0 39.4 0.007 0.017 0.010 3 0 no 0.202 0 0
1 14 GLU QG 209 no 10.0 98.4 0.046 0.047 0.001 4 0 no 0.101 0 0
1 16 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 16 LEU QD 27 no 100.0 99.8 4.863 4.873 0.010 12 1 no 0.162 0 0
1 17 LYS QB 176 no 30.0 98.4 0.549 0.558 0.009 5 0 no 0.159 0 0
1 17 LYS QD 285 no 30.0 80.2 0.020 0.025 0.005 2 0 no 0.122 0 0
1 17 LYS QE 266 no 10.0 96.4 0.115 0.119 0.004 3 1 no 0.143 0 0
1 17 LYS QG 118 no 95.0 80.2 0.006 0.007 0.001 7 1 no 0.152 0 0
1 18 ARG QB 159 no 10.0 84.3 0.000 0.000 0.000 6 1 no 0.026 0 0
1 18 ARG QD 128 no 75.0 96.1 0.124 0.129 0.005 7 3 no 0.172 0 0
1 18 ARG QG 22 no 70.0 3.5 0.001 0.019 0.019 13 2 no 0.261 0 0
1 19 LEU QB 32 no 95.0 99.1 0.031 0.031 0.000 12 2 no 0.064 0 0
1 19 LEU QD 84 no 100.0 99.4 4.557 4.584 0.027 9 4 no 0.234 0 0
1 20 GLN QB 229 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 20 GLN QE 232 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.101 0 0
1 20 GLN QG 127 no 5.0 71.4 0.001 0.002 0.000 7 3 no 0.069 0 0
1 21 SER QB 257 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 GLN QB 175 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 22 GLN QE 238 no 25.0 96.8 0.296 0.306 0.010 4 4 no 0.234 0 0
1 22 GLN QG 36 no 90.0 98.1 0.356 0.363 0.007 12 5 no 0.200 0 0
1 23 LYS QB 183 no 25.0 99.2 0.032 0.033 0.000 5 1 no 0.044 0 0
1 23 LYS QD 228 no 50.0 93.5 0.079 0.084 0.005 4 1 no 0.199 0 0
1 23 LYS QE 194 no 30.0 96.6 0.042 0.044 0.001 5 3 no 0.108 0 0
1 23 LYS QG 227 no 15.0 93.8 0.040 0.043 0.003 4 1 no 0.170 0 0
1 24 GLY QA 86 no 15.0 97.4 0.020 0.020 0.001 9 5 no 0.077 0 0
1 25 VAL QG 13 no 95.0 100.0 2.770 2.771 0.001 15 2 no 0.072 0 0
1 26 GLN QB 208 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLN QE 133 no 5.0 53.4 0.002 0.003 0.002 7 4 no 0.107 0 0
1 26 GLN QG 226 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 27 GLY QA 151 no 60.0 99.3 0.363 0.366 0.003 6 0 no 0.085 0 0
1 28 ILE QG 174 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 29 ILE QG 284 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 11 no 100.0 100.0 9.380 9.383 0.003 16 2 no 0.105 0 0
1 31 VAL QG 8 no 90.0 100.0 1.080 1.080 0.000 19 4 no 0.043 0 0
1 32 ASN QB 4 no 100.0 0.0 0.000 0.000 0.000 21 3 no 0.028 0 0
1 32 ASN QD 9 no 100.0 99.5 1.990 1.999 0.009 17 5 no 0.118 0 0
1 34 GLU QB 76 no 20.0 94.3 0.012 0.013 0.001 9 2 no 0.103 0 0
1 34 GLU QG 283 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 120 no 25.0 100.0 0.149 0.149 0.000 7 2 no 0.000 0 0
1 36 ILE QG 17 no 5.0 79.8 0.028 0.035 0.007 14 4 no 0.118 0 0
1 37 PRO QB 166 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 38 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 39 LYS QB 75 no 65.0 100.0 0.050 0.050 0.000 9 2 no 0.000 0 0
1 39 LYS QD 265 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.017 0 0
1 39 LYS QE 236 no 25.0 98.0 0.200 0.204 0.004 4 3 no 0.180 0 0
1 39 LYS QG 190 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 40 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 MET QB 256 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 ASP QB 101 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.100 0 0
1 44 ASN QB 61 no 95.0 98.2 0.109 0.111 0.002 10 4 no 0.131 0 0
1 44 ASN QD 235 no 90.0 99.7 0.385 0.386 0.001 4 3 no 0.073 0 0
1 45 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 PRO QD 38 no 45.0 90.1 0.014 0.016 0.002 12 7 no 0.100 0 0
1 49 GLN QB 255 no 95.0 99.8 0.037 0.037 0.000 3 0 no 0.035 0 0
1 49 GLN QG 254 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 52 ASN QB 26 no 70.0 95.1 0.112 0.117 0.006 12 1 no 0.145 0 0
1 53 LEU QB 117 no 100.0 100.0 0.004 0.004 0.000 7 1 no 0.145 0 0
1 53 LEU QD 6 no 95.0 99.4 2.448 2.463 0.016 20 8 no 0.439 0 0
1 54 MET QB 300 no 45.0 99.9 0.598 0.598 0.000 1 0 no 0.072 0 0
1 55 HIS QB 150 no 50.0 79.7 0.013 0.016 0.003 6 0 no 0.110 0 0
1 56 ASN QB 55 no 25.0 57.4 0.001 0.001 0.001 10 2 no 0.077 0 0
1 57 PHE QB 57 no 25.0 100.0 0.023 0.023 0.000 10 3 no 0.000 0 0
1 58 ILE QG 65 no 50.0 100.0 0.021 0.021 0.000 9 0 no 0.000 0 0
1 59 LEU QB 95 no 65.0 99.1 0.091 0.092 0.001 8 1 no 0.067 0 0
1 59 LEU QD 50 no 100.0 99.9 3.835 3.838 0.002 10 1 no 0.096 0 0
1 60 LYS QB 149 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 60 LYS QD 253 no 20.0 25.2 0.002 0.007 0.006 3 0 no 0.116 0 0
1 60 LYS QE 282 no 70.0 98.3 0.866 0.881 0.015 2 0 no 0.227 0 0
1 60 LYS QG 148 no 75.0 97.7 1.013 1.037 0.024 6 0 no 0.323 0 0
1 62 ARG QB 49 no 15.0 88.7 0.019 0.021 0.002 10 1 no 0.147 0 0
1 62 ARG QD 100 no 70.0 98.4 0.841 0.855 0.014 8 2 no 0.182 0 0
1 62 ARG QG 252 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 63 SER QB 207 no 85.0 85.8 0.067 0.079 0.011 4 0 no 0.158 0 0
1 65 VAL QG 74 no 30.0 99.6 0.491 0.493 0.002 9 2 no 0.133 0 0
1 66 ARG QB 206 no 45.0 99.6 0.011 0.011 0.000 4 0 no 0.027 0 0
1 66 ARG QD 281 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 189 no 5.0 75.7 0.000 0.001 0.000 5 2 no 0.050 0 0
1 67 GLU QG 116 no 40.0 99.7 0.145 0.146 0.000 7 1 no 0.067 0 0
1 68 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 69 ASP QB 290 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 70 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 70 PRO QG 289 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 71 GLN QB 251 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 GLN QE 188 no 5.0 79.7 0.016 0.020 0.004 5 2 no 0.117 0 0
1 71 GLN QG 292 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 72 ASN QB 147 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 72 ASN QD 268 no 85.0 99.7 1.255 1.258 0.003 3 2 no 0.220 0 0
1 73 ASP QB 41 no 80.0 99.3 0.612 0.617 0.004 11 3 no 0.237 0 0
1 74 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 74 LEU QD 2 no 15.0 0.0 0.000 0.024 0.024 24 5 no 0.228 0 0
1 76 PHE QB 21 no 85.0 100.0 1.024 1.024 0.000 13 2 no 0.027 0 0
1 77 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.053 0 0
1 77 LEU QD 31 no 85.0 100.0 0.359 0.359 0.000 12 2 no 0.032 0 0
1 78 ARG QB 126 no 40.0 98.3 0.084 0.085 0.001 7 3 no 0.073 0 0
1 78 ARG QD 60 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.213 0 0
1 78 ARG QG 78 no 5.0 76.7 0.007 0.009 0.002 9 3 no 0.101 0 0
1 79 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 80 ARG QB 280 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QD 299 no 10.0 100.0 0.027 0.027 0.000 1 0 no 0.000 0 0
1 80 ARG QG 279 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 SER QB 173 no 10.0 32.5 0.006 0.018 0.012 5 0 no 0.468 0 0
1 82 LYS QB 46 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.154 0 0
1 82 LYS QG 164 no 80.0 100.0 0.718 0.718 0.000 6 2 no 0.046 0 0
1 83 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 83 LYS QD 225 no 15.0 93.7 0.013 0.013 0.001 4 1 no 0.075 0 0
1 83 LYS QE 302 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 LYS QG 224 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 84 ASN QB 35 no 5.0 93.7 0.003 0.003 0.000 12 5 no 0.057 0 0
1 84 ASN QD 82 no 20.0 98.6 0.104 0.106 0.002 9 4 no 0.122 0 0
1 85 GLU QB 250 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 GLU QG 146 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.081 0 0
1 86 ILE QG 298 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 MET QB 205 no 5.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 88 VAL QG 158 no 25.0 100.0 0.132 0.132 0.000 6 1 no 0.000 0 0
1 90 PRO QB 297 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 91 ASP QB 157 no 10.0 85.2 0.003 0.004 0.001 6 1 no 0.096 0 0
1 92 LYS QB 114 no 5.0 100.0 0.024 0.024 0.000 7 1 no 0.000 0 0
1 92 LYS QD 223 no 50.0 99.6 0.192 0.192 0.001 4 1 no 0.096 0 0
1 92 LYS QE 193 no 90.0 99.4 0.026 0.026 0.000 5 3 no 0.365 0 0
1 92 LYS QG 182 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 93 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 94 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 95 PHE QB 145 no 15.0 69.8 0.003 0.005 0.001 6 0 no 0.124 0 0
1 96 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 96 LEU QD 40 no 100.0 99.3 0.566 0.570 0.004 11 3 no 0.116 0 0
1 97 ILE QG 222 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 98 VAL QG 204 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 GLN QB 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 GLN QE 181 no 35.0 99.1 0.222 0.224 0.002 5 1 no 0.102 0 0
1 100 GLN QG 172 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 101 ASN QB 18 no 80.0 99.1 0.290 0.293 0.003 14 9 no 0.107 0 0
1 101 ASN QD 45 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.042 0 0
1 102 PRO QB 203 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 PRO QD 132 no 75.0 100.0 0.541 0.541 0.000 7 4 no 0.057 0 0
1 102 PRO QG 278 no 85.0 98.2 0.064 0.065 0.001 2 0 no 0.104 0 0
1 104 GLU QB 221 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 104 GLU QG 264 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 7 HIS QB 249 no 5.0 66.1 0.005 0.007 0.002 3 0 no 0.221 0 0
2 8 LEU QB 180 no 5.0 75.6 0.011 0.014 0.003 5 1 no 0.138 0 0
2 8 LEU QD 125 no 95.0 99.8 4.824 4.835 0.011 7 3 no 0.296 0 0
2 9 GLU QB 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 9 GLU QG 156 no 90.0 95.1 0.423 0.445 0.022 6 1 no 0.258 0 0
2 11 GLU QB 220 no 20.0 99.3 0.358 0.361 0.003 4 1 no 0.145 0 0
2 11 GLU QG 155 no 75.0 99.7 0.603 0.605 0.002 6 1 no 0.159 0 0
2 12 VAL QG 25 no 65.0 99.7 0.241 0.241 0.001 12 1 no 0.085 0 0
2 13 GLU QB 248 no 40.0 99.7 0.076 0.076 0.000 3 0 no 0.065 0 0
2 13 GLU QG 277 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 GLU QB 247 no 95.0 36.6 0.006 0.017 0.011 3 0 no 0.204 0 0
2 14 GLU QG 201 no 10.0 98.4 0.051 0.051 0.001 4 0 no 0.105 0 0
2 16 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
2 16 LEU QD 24 no 100.0 99.9 4.736 4.741 0.005 12 1 no 0.134 0 0
2 17 LYS QB 171 no 30.0 98.4 0.551 0.560 0.009 5 0 no 0.164 0 0
2 17 LYS QD 276 no 30.0 79.6 0.020 0.025 0.005 2 0 no 0.122 0 0
2 17 LYS QE 263 no 10.0 96.1 0.116 0.121 0.005 3 1 no 0.142 0 0
2 17 LYS QG 113 no 95.0 81.6 0.006 0.008 0.001 7 1 no 0.155 0 0
2 18 ARG QB 154 no 5.0 88.3 0.001 0.001 0.000 6 1 no 0.024 0 0
2 18 ARG QD 124 no 75.0 96.3 0.121 0.126 0.005 7 3 no 0.164 0 0
2 18 ARG QG 20 no 70.0 29.2 0.006 0.020 0.014 13 2 no 0.255 0 0
2 19 LEU QB 30 no 90.0 99.7 0.040 0.040 0.000 12 2 no 0.022 0 0
2 19 LEU QD 81 no 100.0 99.5 4.546 4.569 0.023 9 4 no 0.209 0 0
2 20 GLN QB 219 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 20 GLN QE 231 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.172 0 0
2 20 GLN QG 123 no 5.0 75.5 0.001 0.002 0.000 7 3 no 0.068 0 0
2 21 SER QB 246 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 22 GLN QB 170 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 22 GLN QE 237 no 10.0 96.0 0.143 0.149 0.006 4 4 no 0.143 0 0
2 22 GLN QG 34 no 95.0 98.9 0.501 0.507 0.005 12 5 no 0.120 0 0
2 23 LYS QB 179 no 20.0 98.6 0.046 0.047 0.001 5 1 no 0.080 0 0
2 23 LYS QD 218 no 40.0 96.3 0.084 0.087 0.003 4 1 no 0.175 0 0
2 23 LYS QE 192 no 30.0 96.9 0.071 0.074 0.002 5 3 no 0.118 0 0
2 23 LYS QG 217 no 15.0 99.7 0.023 0.023 0.000 4 1 no 0.029 0 0
2 24 GLY QA 85 no 15.0 97.0 0.019 0.020 0.001 9 5 no 0.075 0 0
2 25 VAL QG 15 no 95.0 100.0 2.831 2.831 0.000 14 2 no 0.064 0 0
2 26 GLN QB 200 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 26 GLN QE 131 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.100 0 0
2 26 GLN QG 216 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 27 GLY QA 142 no 60.0 99.7 0.391 0.392 0.001 6 0 no 0.062 0 0
2 28 ILE QG 169 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 29 ILE QG 275 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 30 VAL QG 10 no 100.0 100.0 9.447 9.450 0.003 16 2 no 0.105 0 0
2 31 VAL QG 7 no 90.0 100.0 1.080 1.081 0.000 19 4 no 0.072 0 0
2 32 ASN QB 3 no 5.0 42.4 0.000 0.000 0.000 21 3 no 0.052 0 0
2 32 ASN QD 12 no 100.0 99.4 1.429 1.438 0.009 16 5 no 0.137 0 0
2 34 GLU QB 72 no 10.0 100.0 0.101 0.101 0.000 9 2 no 0.028 0 0
2 34 GLU QG 274 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 35 GLY QA 119 no 25.0 100.0 0.116 0.116 0.000 7 2 no 0.000 0 0
2 36 ILE QG 16 no 100.0 99.5 0.006 0.006 0.000 14 4 no 0.137 0 0
2 37 PRO QB 163 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 38 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 39 LYS QB 71 no 65.0 100.0 0.050 0.050 0.000 9 2 no 0.000 0 0
2 39 LYS QD 262 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.024 0 0
2 39 LYS QE 234 no 25.0 97.9 0.202 0.206 0.004 4 3 no 0.185 0 0
2 39 LYS QG 187 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 40 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 42 MET QB 245 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 43 ASP QB 98 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.095 0 0
2 44 ASN QB 59 no 95.0 98.2 0.106 0.108 0.002 10 4 no 0.139 0 0
2 44 ASN QD 233 no 85.0 99.7 0.395 0.396 0.001 4 3 no 0.080 0 0
2 45 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 45 PRO QD 37 no 40.0 87.9 0.014 0.016 0.002 12 7 no 0.095 0 0
2 49 GLN QB 244 no 95.0 99.7 0.034 0.035 0.000 3 0 no 0.042 0 0
2 49 GLN QG 243 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 50 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 52 ASN QB 23 no 70.0 96.0 0.102 0.107 0.004 12 1 no 0.137 0 0
2 53 LEU QB 112 no 100.0 100.0 0.003 0.003 0.000 7 1 no 0.137 0 0
2 53 LEU QD 5 no 95.0 99.8 2.984 2.991 0.007 20 8 no 0.131 0 0
2 54 MET QB 296 no 45.0 99.9 0.595 0.595 0.000 1 0 no 0.076 0 0
2 55 HIS QB 141 no 55.0 82.3 0.014 0.017 0.003 6 0 no 0.102 0 0
2 56 ASN QB 53 no 25.0 58.0 0.001 0.001 0.000 10 2 no 0.065 0 0
2 57 PHE QB 56 no 25.0 100.0 0.023 0.023 0.000 10 3 no 0.000 0 0
2 58 ILE QG 63 no 45.0 100.0 0.024 0.024 0.000 9 0 no 0.000 0 0
2 59 LEU QB 94 no 65.0 99.1 0.091 0.091 0.001 8 1 no 0.061 0 0
2 59 LEU QD 48 no 100.0 99.9 3.834 3.836 0.002 10 1 no 0.097 0 0
2 60 LYS QB 140 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.032 0 0
2 60 LYS QD 242 no 20.0 25.1 0.002 0.008 0.006 3 0 no 0.130 0 0
2 60 LYS QE 273 no 70.0 98.3 0.863 0.878 0.015 2 0 no 0.220 0 0
2 60 LYS QG 139 no 75.0 97.7 1.005 1.028 0.024 6 0 no 0.329 0 0
2 62 ARG QB 47 no 15.0 92.3 0.022 0.024 0.002 10 1 no 0.117 0 0
2 62 ARG QD 97 no 70.0 98.4 0.844 0.858 0.014 8 2 no 0.185 0 0
2 62 ARG QG 241 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 63 SER QB 199 no 85.0 85.7 0.068 0.080 0.011 4 0 no 0.152 0 0
2 65 VAL QG 70 no 25.0 99.2 0.264 0.266 0.002 9 2 no 0.128 0 0
2 66 ARG QB 198 no 25.0 98.7 0.012 0.012 0.000 4 0 no 0.056 0 0
2 66 ARG QD 272 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 GLU QB 186 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.083 0 0
2 67 GLU QG 111 no 30.0 98.9 0.146 0.147 0.002 7 1 no 0.094 0 0
2 68 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 69 ASP QB 288 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 70 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 70 PRO QD 42 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
2 70 PRO QG 287 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 71 GLN QB 240 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 71 GLN QE 185 no 5.0 82.0 0.018 0.022 0.004 5 2 no 0.121 0 0
2 71 GLN QG 291 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 72 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
2 72 ASN QD 267 no 85.0 99.9 1.230 1.230 0.001 3 2 no 0.081 0 0
2 73 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
2 74 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 74 LEU QD 1 no 100.0 0.0 0.000 0.024 0.024 24 5 no 0.229 0 0
2 76 PHE QB 19 no 90.0 100.0 1.005 1.005 0.000 13 2 no 0.005 0 0
2 77 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.059 0 0
2 77 LEU QD 29 no 85.0 100.0 0.364 0.364 0.000 12 2 no 0.029 0 0
2 78 ARG QB 122 no 40.0 98.1 0.084 0.085 0.002 7 3 no 0.091 0 0
2 78 ARG QD 58 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.212 0 0
2 78 ARG QG 77 no 5.0 75.5 0.006 0.009 0.002 9 3 no 0.093 0 0
2 79 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.057 0 0
2 80 ARG QB 271 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 80 ARG QD 270 no 10.0 100.0 0.030 0.030 0.000 2 0 no 0.000 0 0
2 80 ARG QG 295 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 81 SER QB 168 no 10.0 6.9 0.000 0.007 0.006 5 0 no 0.289 0 0
2 82 LYS QB 62 no 100.0 16.2 0.001 0.008 0.007 9 0 no 0.158 0 0
2 82 LYS QG 121 no 80.0 99.7 0.613 0.614 0.002 7 3 no 0.152 0 0
2 83 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 83 LYS QD 215 no 35.0 97.9 0.129 0.132 0.003 4 1 no 0.142 0 0
2 83 LYS QE 301 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 83 LYS QG 214 no 10.0 100.0 0.006 0.006 0.000 4 1 no 0.000 0 0
2 84 ASN QB 33 no 5.0 100.0 0.000 0.000 0.000 12 5 no 0.000 0 0
2 84 ASN QD 79 no 20.0 99.5 0.078 0.078 0.000 9 4 no 0.061 0 0
2 85 GLU QB 239 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 85 GLU QG 137 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.089 0 0
2 86 ILE QG 294 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 87 MET QB 197 no 5.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
2 88 VAL QG 153 no 25.0 100.0 0.133 0.133 0.000 6 1 no 0.000 0 0
2 90 PRO QB 293 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 90 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
2 91 ASP QB 152 no 10.0 89.5 0.008 0.008 0.001 6 1 no 0.117 0 0
2 92 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
2 92 LYS QD 213 no 45.0 98.1 0.095 0.097 0.002 4 1 no 0.173 0 0
2 92 LYS QE 191 no 10.0 53.6 0.022 0.041 0.019 5 3 no 0.295 0 0
2 92 LYS QG 178 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.040 0 0
2 93 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 94 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
2 95 PHE QB 136 no 15.0 74.2 0.005 0.006 0.002 6 0 no 0.122 0 0
2 96 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
2 96 LEU QD 39 no 100.0 99.4 0.551 0.555 0.004 11 3 no 0.115 0 0
2 97 ILE QG 212 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 98 VAL QG 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 99 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 100 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 100 GLN QE 177 no 35.0 99.4 0.216 0.217 0.001 5 1 no 0.075 0 0
2 100 GLN QG 167 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 101 ASN QB 14 no 40.0 96.8 0.153 0.158 0.005 15 9 no 0.168 0 0
2 101 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.075 0 0
2 102 PRO QB 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 102 PRO QD 130 no 75.0 99.8 0.359 0.360 0.001 7 4 no 0.078 0 0
2 102 PRO QG 269 no 75.0 98.0 0.051 0.052 0.001 2 0 no 0.107 0 0
2 104 GLU QB 211 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 104 GLU QG 261 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
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