NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590628 |
2n1d   |
25556 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 309
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 4.9
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 14.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 70.734
_Stereo_assign_list.Total_e_high_states 176.135
_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 252 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASN QB 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 156 no 10.0 100.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 6 GLN QB 130 no 65.0 84.7 0.383 0.452 0.069 12 3 no 0.913 0 2
1 6 GLN QE 250 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 91 yes 80.0 82.9 0.412 0.497 0.085 15 7 no 0.913 0 3
1 8 PRO QB 69 no 50.0 35.1 0.042 0.120 0.078 18 16 no 0.663 0 2
1 8 PRO QD 41 no 100.0 77.9 0.373 0.479 0.106 22 16 no 0.795 0 2
1 8 PRO QG 62 no 45.0 14.6 0.025 0.169 0.145 19 17 no 0.155 0 0
1 9 SER QB 268 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LYS QB 115 no 85.0 8.9 0.005 0.052 0.048 13 4 no 0.662 0 1
1 10 LYS QE 284 no 20.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 11 VAL QG 36 no 40.0 18.1 0.118 0.649 0.531 23 13 no 0.795 0 6
1 12 ILE QG 155 yes 100.0 100.0 0.195 0.195 0.000 10 2 no 0.000 0 0
1 13 TRP QB 146 no 90.0 53.9 0.442 0.820 0.378 11 4 no 0.061 0 0
1 14 ASP QB 267 no 15.0 66.7 0.000 0.000 0.000 2 2 no 0.013 0 0
1 16 LEU QB 44 no 65.0 99.7 0.094 0.094 0.000 21 9 no 0.069 0 0
1 16 LEU QD 21 no 60.0 51.4 2.984 5.804 2.820 29 17 yes 2.384 33 52
1 17 SER QB 112 no 100.0 100.0 0.000 0.000 0.000 13 2 no 0.084 0 0
1 19 MET QB 283 no 5.0 100.0 0.041 0.041 0.000 1 0 no 0.000 0 0
1 20 TYR QB 86 no 5.0 87.1 0.003 0.003 0.000 15 0 no 0.089 0 0
1 21 ASP QB 114 no 90.0 82.0 1.419 1.730 0.311 13 4 yes 1.665 2 2
1 22 MET QB 229 no 95.0 81.2 0.030 0.037 0.007 6 5 no 0.408 0 0
1 22 MET QG 39 no 70.0 58.4 0.017 0.029 0.012 22 9 no 0.272 0 0
1 23 GLN QB 46 no 70.0 38.4 0.151 0.394 0.242 21 11 no 0.408 0 0
1 23 GLN QE 206 no 40.0 22.6 0.002 0.010 0.008 8 4 no 0.217 0 0
1 25 LEU QB 40 no 100.0 99.3 0.191 0.192 0.001 22 10 no 0.118 0 0
1 25 LEU QD 8 no 75.0 61.1 1.501 2.455 0.954 40 27 yes 1.623 4 21
1 26 HIS QB 64 no 30.0 64.6 0.006 0.009 0.003 18 5 no 0.246 0 0
1 27 GLU QB 24 no 95.0 78.9 1.210 1.534 0.323 28 15 yes 1.473 2 4
1 29 GLU QB 61 no 80.0 41.5 0.182 0.439 0.257 19 17 no 0.945 0 3
1 29 GLU QG 238 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 30 ILE QG 55 no 100.0 100.0 0.049 0.049 0.000 19 0 no 0.000 0 0
1 31 LEU QB 75 no 100.0 97.3 0.410 0.421 0.011 17 10 no 0.342 0 0
1 31 LEU QD 28 no 45.0 22.0 0.313 1.425 1.112 27 20 yes 1.743 9 14
1 32 PRO QB 85 no 100.0 59.0 0.010 0.017 0.007 16 12 no 0.237 0 0
1 32 PRO QD 26 no 30.0 32.5 0.061 0.187 0.126 27 17 yes 1.083 2 2
1 32 PRO QG 35 no 100.0 95.6 0.142 0.149 0.007 24 17 no 0.237 0 0
1 34 PRO QB 181 no 40.0 87.9 0.028 0.032 0.004 9 4 no 0.259 0 0
1 34 PRO QD 226 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.069 0 0
1 35 ASN QB 141 no 65.0 75.8 0.729 0.963 0.233 11 3 yes 1.326 1 4
1 35 ASN QD 220 no 100.0 0.2 0.001 0.433 0.432 7 5 no 0.146 0 0
1 36 PRO QD 192 no 50.0 98.4 0.042 0.043 0.001 8 0 no 0.079 0 0
1 37 GLU QB 266 no 20.0 13.1 0.000 0.002 0.002 2 2 no 0.114 0 0
1 37 GLU QG 78 no 80.0 84.3 0.064 0.076 0.012 16 2 no 0.664 0 2
1 38 ARG QB 89 no 10.0 49.5 0.010 0.021 0.010 15 6 no 0.456 0 0
1 38 ARG QD 265 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 ARG QG 123 no 85.0 68.7 0.016 0.023 0.007 13 7 no 0.682 0 1
1 39 ASN QB 183 no 20.0 2.3 0.017 0.735 0.718 9 5 no 0.044 0 0
1 39 ASN QD 233 no 75.0 25.6 0.072 0.281 0.209 5 2 yes 1.533 2 5
1 40 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 41 VAL QG 42 no 40.0 47.9 1.559 3.253 1.694 21 3 yes 2.459 15 35
1 42 LEU QB 54 no 30.0 29.1 0.009 0.031 0.022 20 12 no 0.042 0 0
1 42 LEU QD 1 no 85.0 86.8 2.591 2.985 0.393 47 25 yes 1.167 3 8
1 43 PRO QB 25 no 30.0 99.1 0.001 0.001 0.000 28 16 no 0.066 0 0
1 43 PRO QD 27 no 95.0 76.9 0.197 0.256 0.059 27 18 no 0.969 0 1
1 43 PRO QG 48 no 100.0 11.1 0.352 3.169 2.817 21 15 no 0.000 0 0
1 44 GLU QB 259 no 25.0 60.4 0.004 0.006 0.003 2 1 no 0.211 0 0
1 44 GLU QG 282 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLU QB 309 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 GLU QG 244 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 ILE QG 34 no 100.0 94.1 0.751 0.798 0.047 24 13 no 0.029 0 0
1 47 ILE QG 14 no 100.0 81.5 0.707 0.867 0.160 33 15 no 0.582 0 1
1 48 GLN QB 258 no 15.0 100.0 0.030 0.030 0.000 2 1 no 0.000 0 0
1 48 GLN QE 230 no 50.0 99.6 0.195 0.196 0.001 5 0 no 0.073 0 0
1 49 GLU QB 53 yes 100.0 99.2 0.340 0.342 0.003 20 12 no 0.251 0 0
1 49 GLU QG 73 no 55.0 86.9 0.008 0.010 0.001 17 8 no 0.158 0 0
1 50 VAL QG 12 no 100.0 82.7 1.657 2.004 0.347 34 17 no 0.251 0 0
1 51 ARG QD 257 no 60.0 99.9 0.103 0.103 0.000 2 1 no 0.048 0 0
1 51 ARG QG 30 no 100.0 98.4 0.622 0.632 0.010 25 9 no 0.346 0 0
1 54 LYS QB 213 no 60.0 85.7 0.055 0.064 0.009 7 3 no 0.371 0 0
1 54 LYS QD 264 no 15.0 31.0 0.004 0.012 0.008 2 2 no 0.371 0 0
2 2 ASN QB 245 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 2 ASN QD 308 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 5 VAL QG 221 no 85.0 35.5 0.054 0.152 0.098 7 6 no 0.537 0 1
2 6 LYS QG 307 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 7 VAL QG 77 no 85.0 42.2 0.348 0.825 0.477 17 11 yes 1.096 1 3
2 8 LYS QD 281 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 8 LYS QE 306 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 8 LYS QG 111 no 35.0 75.6 0.094 0.124 0.030 13 2 no 0.704 0 1
2 9 ILE QG 110 no 100.0 100.0 0.576 0.576 0.000 13 2 no 0.040 0 0
2 10 PRO QB 201 no 50.0 100.0 0.002 0.002 0.000 8 3 no 0.000 0 0
2 10 PRO QD 305 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.035 0 0
2 11 GLU QB 164 no 65.0 58.4 0.003 0.005 0.002 10 5 no 0.131 0 0
2 11 GLU QG 256 no 5.0 100.0 0.004 0.004 0.000 2 1 no 0.000 0 0
2 12 GLU QB 163 no 60.0 63.5 0.094 0.147 0.054 10 5 no 0.582 0 2
2 13 LEU QB 219 no 80.0 100.0 0.385 0.385 0.000 7 5 no 0.080 0 0
2 13 LEU QD 31 no 60.0 19.2 0.371 1.935 1.565 25 13 yes 1.719 2 8
2 14 LYS QB 47 no 70.0 99.8 0.018 0.018 0.000 21 15 no 0.030 0 0
2 14 LYS QE 207 yes 90.0 96.0 0.243 0.253 0.010 8 5 no 0.348 0 0
2 14 LYS QG 304 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 15 PRO QB 187 no 10.0 100.0 0.000 0.000 0.000 9 7 no 0.003 0 0
2 15 PRO QD 122 no 95.0 1.5 0.000 0.000 0.000 13 7 no 0.069 0 0
2 15 PRO QG 169 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
2 16 TRP QB 179 no 60.0 10.0 0.028 0.277 0.250 9 3 no 0.000 0 0
2 17 LEU QB 59 no 100.0 100.0 0.265 0.265 0.000 19 12 no 0.067 0 0
2 17 LEU QD 29 no 95.0 37.1 0.530 1.428 0.898 26 18 yes 1.534 3 10
2 18 VAL QG 2 no 100.0 67.0 1.129 1.685 0.556 45 24 yes 1.145 4 12
2 19 ASP QB 159 no 30.0 60.9 0.006 0.010 0.004 10 3 no 0.279 0 0
2 20 ASP QB 224 no 5.0 100.0 0.006 0.006 0.000 6 2 no 0.000 0 0
2 21 TRP QB 70 no 90.0 18.2 0.015 0.082 0.067 17 5 no 0.110 0 0
2 22 ASP QB 172 no 10.0 100.0 0.007 0.007 0.000 9 1 no 0.000 0 0
2 23 LEU QB 216 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 23 LEU QD 23 yes 100.0 99.8 4.098 4.106 0.008 28 14 no 0.279 0 0
2 24 ILE QG 63 no 100.0 54.3 0.026 0.047 0.022 18 3 no 0.377 0 0
2 26 ARG QD 225 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
2 26 ARG QG 98 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.110 0 0
2 27 GLN QB 120 no 5.0 97.2 0.037 0.038 0.001 13 6 no 0.153 0 0
2 27 GLN QE 218 no 65.0 99.7 0.064 0.064 0.000 7 5 no 0.065 0 0
2 27 GLN QG 162 no 100.0 100.0 0.008 0.008 0.000 10 5 no 0.286 0 0
2 28 LYS QB 43 no 90.0 99.9 0.936 0.937 0.001 21 8 no 0.088 0 0
2 28 LYS QD 68 no 80.0 52.2 0.020 0.039 0.019 18 12 no 0.471 0 0
2 28 LYS QE 303 no 10.0 54.0 0.000 0.001 0.000 1 1 no 0.000 0 0
2 28 LYS QG 83 no 75.0 76.4 0.010 0.014 0.003 16 8 no 0.517 0 1
2 29 GLN QB 125 no 100.0 100.0 0.474 0.475 0.000 13 9 no 0.153 0 0
2 29 GLN QE 188 yes 80.0 75.0 0.193 0.257 0.064 9 9 no 0.153 0 0
2 29 GLN QG 32 no 95.0 81.7 0.807 0.987 0.180 24 12 yes 1.378 2 2
2 30 LEU QB 255 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 30 LEU QD 22 no 45.0 9.2 0.123 1.335 1.212 28 5 yes 2.047 5 16
2 31 PHE QB 153 no 5.0 98.7 0.013 0.014 0.000 10 1 no 0.034 0 0
2 32 TYR QB 175 no 100.0 100.0 0.003 0.003 0.000 9 2 no 0.168 0 0
2 33 LEU QB 117 no 30.0 6.0 0.002 0.041 0.039 13 5 no 0.300 0 0
2 33 LEU QD 37 yes 85.0 29.3 0.768 2.618 1.850 22 6 yes 1.976 13 21
2 34 PRO QB 45 no 70.0 93.7 0.083 0.089 0.006 21 11 no 0.343 0 0
2 34 PRO QD 280 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 34 PRO QG 215 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
2 36 LYS QB 168 no 95.0 91.3 0.450 0.492 0.043 10 6 no 0.725 0 2
2 36 LYS QD 263 no 100.0 16.2 0.001 0.005 0.004 2 2 no 0.316 0 0
2 36 LYS QE 186 no 80.0 5.3 0.001 0.019 0.018 9 7 no 0.348 0 0
2 36 LYS QG 97 no 95.0 85.4 0.617 0.723 0.106 15 12 no 0.982 0 2
2 37 LYS QB 148 no 35.0 86.3 0.021 0.024 0.003 11 5 no 0.255 0 0
2 37 LYS QD 82 no 75.0 54.6 0.161 0.295 0.134 16 8 no 0.896 0 3
2 37 LYS QE 60 no 80.0 26.1 0.026 0.101 0.075 19 14 no 0.582 0 2
2 37 LYS QG 33 no 55.0 29.4 0.022 0.074 0.052 24 13 no 0.467 0 0
2 38 ASN QB 81 no 100.0 100.0 1.806 1.806 0.001 16 7 no 0.067 0 0
2 38 ASN QD 133 yes 85.0 96.4 0.118 0.122 0.004 12 5 no 0.186 0 0
2 39 VAL QG 5 no 90.0 74.3 5.124 6.897 1.773 42 14 yes 2.378 10 20
2 40 ASP QB 178 no 100.0 99.1 0.239 0.241 0.002 9 3 no 0.186 0 0
2 41 SER QB 302 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 42 ILE QG 116 no 100.0 89.0 0.694 0.780 0.086 13 5 no 0.667 0 3
2 43 LEU QB 65 no 75.0 25.6 0.021 0.082 0.061 18 10 no 0.488 0 0
2 43 LEU QD 3 no 100.0 94.7 4.222 4.460 0.237 45 29 no 0.913 0 5
2 44 GLU QB 279 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 45 ASP QB 160 no 25.0 99.3 0.028 0.028 0.000 10 4 no 0.064 0 0
2 46 TYR QB 191 no 100.0 100.0 0.119 0.119 0.000 8 0 no 0.000 0 0
2 48 ASN QB 88 no 95.0 100.0 1.154 1.154 0.000 15 4 no 0.032 0 0
2 48 ASN QD 145 no 25.0 97.7 0.073 0.074 0.002 11 4 no 0.150 0 0
2 49 TYR QB 129 no 100.0 99.9 0.118 0.118 0.000 12 3 no 0.049 0 0
2 50 LYS QD 196 no 60.0 99.8 0.321 0.321 0.001 8 2 no 0.081 0 0
2 50 LYS QG 96 no 100.0 66.8 1.542 2.309 0.766 15 12 no 0.636 0 2
2 51 LYS QB 301 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 51 LYS QD 278 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 LYS QG 144 no 95.0 95.8 0.328 0.343 0.014 11 4 no 0.535 0 1
2 52 SER QB 277 no 100.0 4.0 0.000 0.000 0.000 1 0 no 0.012 0 0
2 53 ARG QB 152 no 70.0 99.1 0.013 0.013 0.000 10 1 no 0.026 0 0
2 53 ARG QG 300 no 5.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 54 GLY QA 276 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 55 ASN QB 217 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
2 55 ASN QD 240 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 58 ASN QB 243 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 59 LYS QB 299 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 59 LYS QD 248 no 90.0 50.9 0.045 0.089 0.044 3 3 no 0.377 0 0
2 59 LYS QG 212 no 95.0 94.5 0.000 0.000 0.000 7 3 no 0.020 0 0
2 60 GLU QG 298 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 61 TYR QB 177 no 95.0 70.0 0.043 0.061 0.018 9 3 no 0.605 0 1
2 63 VAL QG 15 no 75.0 27.3 0.268 0.981 0.713 32 13 yes 1.882 5 7
2 64 ASN QB 103 no 20.0 41.1 0.011 0.027 0.016 14 5 no 0.321 0 0
2 64 ASN QD 239 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 65 GLU QB 297 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 65 GLU QG 296 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 66 VAL QG 13 no 90.0 94.4 6.593 6.985 0.393 33 13 yes 1.989 2 2
2 67 VAL QG 16 no 60.0 79.5 0.652 0.821 0.169 31 15 no 0.811 0 4
2 69 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 12 1 no 0.020 0 0
2 70 ILE QG 143 no 35.0 78.0 0.078 0.101 0.022 11 4 no 0.021 0 0
2 71 LYS QB 184 no 75.0 98.4 0.051 0.052 0.001 9 6 no 0.662 0 1
2 71 LYS QG 295 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 72 GLU QB 180 no 95.0 90.9 0.025 0.028 0.003 9 4 no 0.217 0 0
2 72 GLU QG 158 no 100.0 91.4 0.838 0.917 0.079 10 3 no 0.663 0 2
2 73 TYR QB 136 no 75.0 23.0 0.153 0.664 0.511 12 7 no 0.134 0 0
2 74 PHE QB 109 no 100.0 99.8 0.042 0.042 0.000 14 10 no 0.134 0 0
2 75 ASN QB 208 no 55.0 100.0 0.042 0.042 0.000 8 6 no 0.000 0 0
2 75 ASN QD 232 yes 90.0 74.2 0.163 0.220 0.057 5 2 no 0.998 0 1
2 76 VAL QG 102 no 50.0 22.3 0.333 1.492 1.159 14 5 yes 2.224 2 12
2 77 MET QB 262 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 77 MET QG 171 no 80.0 17.4 0.005 0.031 0.026 9 1 no 0.583 0 1
2 78 LEU QB 194 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
2 78 LEU QD 51 no 70.0 79.7 0.699 0.876 0.178 20 9 yes 1.533 7 10
2 79 GLY QA 119 no 45.0 86.5 0.730 0.845 0.114 13 6 no 0.058 0 0
2 82 LEU QB 135 no 85.0 82.9 0.083 0.100 0.017 12 7 no 0.690 0 2
2 82 LEU QD 49 no 65.0 26.5 0.572 2.160 1.588 20 6 yes 1.591 6 14
2 83 LEU QB 167 no 80.0 100.0 0.870 0.870 0.000 10 6 no 0.046 0 0
2 83 LEU QD 4 no 75.0 59.8 5.306 8.869 3.562 43 26 yes 2.735 17 33
2 84 TYR QB 174 no 95.0 100.0 0.003 0.003 0.000 9 2 no 0.262 0 0
2 85 LYS QB 142 no 20.0 40.7 0.000 0.000 0.000 11 4 no 0.053 0 0
2 85 LYS QG 294 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 86 PHE QB 151 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 87 GLU QB 247 no 70.0 87.7 0.236 0.269 0.033 3 3 yes 1.376 1 3
2 88 ARG QB 166 no 95.0 92.8 0.223 0.240 0.017 10 6 no 0.586 0 1
2 88 ARG QD 66 no 55.0 16.5 0.209 1.264 1.055 18 11 no 0.701 0 1
2 88 ARG QG 76 no 90.0 55.8 0.336 0.603 0.267 17 11 no 0.538 0 1
2 89 PRO QB 293 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 89 PRO QD 190 no 35.0 99.6 0.004 0.004 0.000 8 0 no 0.018 0 0
2 89 PRO QG 231 no 50.0 99.1 0.095 0.096 0.001 5 2 no 0.109 0 0
2 90 GLN QG 254 no 20.0 71.6 0.091 0.127 0.036 2 1 no 0.723 0 1
2 91 TYR QB 121 no 60.0 89.3 0.438 0.491 0.053 13 7 no 0.069 0 0
2 93 GLU QB 275 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 93 GLU QG 101 no 90.0 94.8 0.267 0.281 0.015 14 5 no 0.387 0 0
2 94 ILE QG 50 no 100.0 49.9 0.929 1.862 0.934 20 8 no 0.000 0 0
2 95 LEU QB 57 yes 100.0 73.6 0.125 0.170 0.045 19 7 no 0.064 0 0
2 95 LEU QD 17 yes 75.0 39.5 0.502 1.271 0.769 30 10 yes 1.357 3 16
2 97 ASP QB 79 yes 95.0 99.2 0.508 0.512 0.004 16 5 no 0.260 0 0
2 98 HIS QB 139 no 100.0 100.0 0.493 0.493 0.000 11 1 no 0.052 0 0
2 99 PRO QB 205 no 45.0 100.0 0.038 0.038 0.000 8 4 no 0.000 0 0
2 99 PRO QD 106 no 80.0 100.0 0.149 0.149 0.000 14 7 no 0.000 0 0
2 99 PRO QG 209 no 45.0 100.0 0.006 0.006 0.000 8 7 no 0.000 0 0
2 100 ASP QB 210 no 45.0 78.5 0.015 0.019 0.004 7 0 no 0.156 0 0
2 102 PRO QB 134 no 100.0 100.0 0.777 0.777 0.000 12 6 no 0.043 0 0
2 102 PRO QD 100 no 40.0 99.9 0.026 0.026 0.000 14 5 no 0.017 0 0
2 102 PRO QG 235 no 40.0 99.6 0.039 0.039 0.000 5 5 no 0.043 0 0
2 103 MET QG 200 no 100.0 67.1 1.037 1.545 0.508 8 3 no 0.194 0 0
2 104 SER QB 292 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 105 GLN QB 56 no 55.0 35.8 0.201 0.560 0.359 19 5 no 0.416 0 0
2 105 GLN QE 249 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 105 GLN QG 291 no 100.0 97.8 0.002 0.002 0.000 1 1 no 0.186 0 0
2 106 VAL QG 7 no 90.0 81.9 3.666 4.476 0.811 41 17 yes 2.248 3 13
2 107 TYR QB 157 no 65.0 38.2 0.001 0.002 0.001 10 3 no 0.197 0 0
2 108 GLY QA 92 no 100.0 17.4 0.026 0.149 0.123 15 8 no 0.512 0 1
2 110 PRO QB 246 no 5.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 110 PRO QD 93 no 55.0 22.8 0.005 0.023 0.018 15 9 no 0.512 0 1
2 110 PRO QG 274 no 20.0 99.0 0.048 0.048 0.000 1 0 no 0.084 0 0
2 111 HIS QB 290 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 112 LEU QB 199 no 90.0 35.7 0.153 0.428 0.275 8 3 no 0.067 0 0
2 112 LEU QD 9 no 75.0 63.7 1.521 2.389 0.868 39 19 yes 1.801 6 9
2 113 LEU QB 228 no 45.0 78.9 0.013 0.016 0.003 6 4 no 0.260 0 0
2 113 LEU QD 214 no 40.0 0.7 0.016 2.286 2.269 7 4 yes 1.904 11 18
2 114 ARG QB 165 no 60.0 54.0 0.182 0.337 0.155 10 6 no 0.231 0 0
2 114 ARG QG 273 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 114 ARG QH1 272 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 115 LEU QB 204 no 5.0 72.2 0.003 0.004 0.001 8 4 no 0.000 0 0
2 115 LEU QD 18 no 40.0 21.4 0.115 0.537 0.422 30 14 yes 1.042 1 12
2 116 PHE QB 289 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.004 0 0
2 117 VAL QG 10 no 70.0 79.1 4.098 5.181 1.083 38 20 yes 2.496 29 60
2 118 ARG QB 271 no 40.0 98.7 0.013 0.013 0.000 1 0 no 0.041 0 0
2 118 ARG QD 223 no 100.0 0.0 0.000 0.334 0.334 6 2 no 0.013 0 0
2 118 ARG QG 242 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 119 ILE QG 108 no 80.0 51.7 0.131 0.254 0.122 14 10 no 0.071 0 0
2 120 GLY QA 84 yes 90.0 84.5 0.734 0.868 0.134 16 9 no 0.537 0 1
2 122 MET QB 99 yes 80.0 45.6 0.296 0.650 0.354 14 5 yes 1.219 4 5
2 122 MET QG 198 no 50.0 77.5 0.043 0.056 0.013 8 3 no 0.321 0 0
2 123 LEU QD 52 no 45.0 15.5 0.504 3.264 2.759 20 11 yes 2.501 14 33
2 125 TYR QB 154 no 100.0 100.0 0.303 0.303 0.000 10 2 no 0.000 0 0
2 127 PRO QB 241 no 100.0 100.0 0.026 0.026 0.000 3 0 no 0.717 0 1
2 128 LEU QB 185 no 100.0 75.9 3.526 4.648 1.122 9 7 no 0.091 0 0
2 128 LEU QD 94 no 55.0 30.1 0.322 1.070 0.748 15 10 yes 1.046 1 6
2 129 ASP QB 113 no 100.0 65.7 0.782 1.189 0.408 13 4 no 0.955 0 6
2 130 GLU QB 261 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 130 GLU QG 203 no 10.0 86.6 0.004 0.004 0.001 8 4 no 0.099 0 0
2 131 LYS QB 105 no 85.0 88.2 0.840 0.953 0.112 14 7 no 0.857 0 3
2 131 LYS QD 288 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 131 LYS QG 58 no 100.0 98.9 0.527 0.533 0.006 19 9 no 0.210 0 0
2 132 SER QB 170 no 10.0 74.4 0.006 0.009 0.002 9 1 no 0.212 0 0
2 133 LEU QB 131 no 100.0 99.4 0.143 0.144 0.001 12 4 no 0.085 0 0
2 133 LEU QD 118 no 35.0 1.6 0.028 1.758 1.730 13 6 yes 2.267 12 15
2 135 LEU QB 287 no 15.0 47.2 0.001 0.001 0.001 1 1 no 0.085 0 0
2 135 LEU QD 197 no 70.0 21.0 0.139 0.659 0.520 8 3 yes 1.054 2 8
2 137 LEU QB 87 no 75.0 93.3 0.234 0.250 0.017 15 4 no 0.335 0 0
2 137 LEU QD 38 no 80.0 85.1 0.431 0.507 0.076 22 9 no 0.645 0 2
2 138 ASN QB 72 no 100.0 56.2 0.749 1.334 0.585 17 7 yes 1.254 6 12
2 138 ASN QD 227 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.092 0 0
2 139 TYR QB 95 no 35.0 97.3 0.008 0.008 0.000 15 11 no 0.078 0 0
2 140 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
2 140 LEU QD 19 no 60.0 28.6 0.110 0.386 0.276 30 20 yes 1.114 1 8
2 141 HIS QB 286 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 142 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
2 143 PHE QB 173 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
2 144 LEU QD 11 no 70.0 51.4 6.469 12.577 6.108 34 17 yes 3.057 30 49
2 145 LYS QB 270 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 145 LYS QE 260 no 100.0 100.0 0.018 0.018 0.000 2 2 no 0.605 0 1
2 145 LYS QG 140 no 65.0 65.4 0.009 0.013 0.005 11 2 no 0.142 0 0
2 146 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
2 147 LEU QB 80 no 35.0 0.2 0.002 0.942 0.940 16 6 no 0.306 0 0
2 147 LEU QD 6 no 55.0 7.9 0.498 6.320 5.822 42 26 yes 2.500 27 39
2 149 LYS QB 74 no 70.0 53.1 0.128 0.241 0.113 17 10 no 0.612 0 6
2 149 LYS QE 269 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 149 LYS QG 132 no 70.0 54.4 0.136 0.250 0.114 12 5 no 0.612 0 6
2 150 ASN QB 149 no 85.0 12.5 0.074 0.593 0.519 11 8 no 0.014 0 0
2 150 ASN QD 234 no 45.0 98.1 0.139 0.142 0.003 5 3 no 0.194 0 0
2 154 LEU QB 90 no 95.0 81.8 0.005 0.006 0.001 15 7 no 0.201 0 0
2 154 LEU QD 20 no 25.0 4.5 0.097 2.146 2.050 29 15 yes 2.323 15 22
2 155 PHE QB 237 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 156 SER QB 189 no 45.0 21.0 0.007 0.031 0.025 8 0 no 0.517 0 1
2 159 ASP QB 176 no 95.0 80.9 1.159 1.434 0.274 9 3 yes 1.470 3 3
2 160 TYR QB 222 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 161 GLU QB 193 no 10.0 7.9 0.000 0.003 0.003 8 1 no 0.236 0 0
2 161 GLU QG 253 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.003 0 0
2 162 VAL QG 71 yes 75.0 63.8 1.311 2.054 0.744 17 7 yes 1.398 5 7
2 164 PRO QB 150 no 85.0 100.0 0.266 0.266 0.000 11 9 no 0.000 0 0
2 164 PRO QD 124 no 5.0 99.7 0.001 0.001 0.000 13 8 no 0.008 0 0
2 164 PRO QG 67 no 10.0 96.5 0.001 0.001 0.000 18 12 no 0.024 0 0
2 165 PRO QB 202 no 100.0 100.0 0.165 0.165 0.000 8 4 no 0.000 0 0
2 165 PRO QD 107 no 60.0 100.0 0.004 0.004 0.000 14 9 no 0.000 0 0
2 165 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 12 9 no 0.000 0 0
2 166 GLU QG 182 no 80.0 55.5 0.002 0.003 0.001 9 5 no 0.244 0 0
2 169 ARG QB 138 no 95.0 93.3 0.216 0.231 0.015 11 1 no 0.531 0 1
2 170 LYS QB 195 no 80.0 78.6 0.230 0.292 0.062 8 2 no 0.586 0 4
2 170 LYS QD 161 no 15.0 100.0 0.000 0.000 0.000 10 5 no 0.000 0 0
2 170 LYS QE 211 no 65.0 67.0 0.299 0.446 0.147 7 2 yes 1.090 1 12
2 170 LYS QG 285 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 172 VAL QG 236 no 70.0 52.8 0.024 0.045 0.021 4 0 no 0.663 0 2
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