NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573425 |
2mab   |
19340 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mab
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 226
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 44
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36924.461
_Stereo_assign_list.Total_e_high_states 39069.582
_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 PRO QB 62 no 100.0 0.0 0.000 0.018 0.018 26 12 no 0.165 0 0
1 2 SER QB 192 yes 85.0 72.4 2.634 3.636 1.002 6 2 yes 0.930 0 28
1 3 PHE QB 69 no 60.0 0.8 9.060 1190.850 1181.790 24 4 yes 15.258 140 140
1 4 GLY QA 54 yes 100.0 0.9 3.631 417.786 414.155 28 6 yes 15.179 40 80
1 5 LEU QB 160 no 100.0 98.8 3.886 3.932 0.046 10 2 no 0.184 0 0
1 5 LEU QD 61 no 100.0 99.9 3.166 3.169 0.004 26 6 no 0.629 0 4
1 6 VAL QG 7 no 100.0 99.9 35.908 35.945 0.036 80 18 no 0.141 0 0
1 7 LEU QB 136 no 100.0 99.7 3.956 3.966 0.010 12 4 no 0.102 0 0
1 7 LEU QD 21 yes 100.0 11.5 223.452 1943.495 1720.043 48 6 yes 13.593 423 482
1 8 ASN QB 154 no 20.0 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
1 9 SER QB 41 no 100.0 100.0 3.645 3.645 0.000 32 4 no 0.000 0 0
1 10 PRO QB 171 no 100.0 100.0 0.017 0.017 0.000 8 4 no 0.158 0 0
1 10 PRO QG 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QB 42 no 100.0 2.2 0.010 0.471 0.461 32 8 no 0.718 0 16
1 11 ASN QD 40 no 100.0 94.7 0.916 0.967 0.051 36 12 no 0.259 0 0
1 12 GLY QA 88 no 95.0 100.0 0.055 0.055 0.000 20 4 no 0.000 0 0
1 13 LEU QB 113 no 100.0 6.2 66.238 1074.880 1008.641 14 2 yes 16.493 100 100
1 13 LEU QD 47 no 100.0 5.5 40.326 727.439 687.113 30 0 yes 11.691 160 160
1 14 ARG QB 168 no 100.0 10.8 42.643 395.548 352.904 8 0 yes 19.573 20 20
1 15 SER QB 28 no 100.0 98.6 4.071 4.130 0.059 42 10 no 0.264 0 0
1 16 PRO QB 153 no 100.0 74.6 0.482 0.646 0.164 10 0 no 0.300 0 0
1 16 PRO QG 222 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 GLN QE 140 no 25.0 5.6 0.001 0.023 0.022 12 8 no 0.187 0 0
1 17 GLN QG 135 no 90.0 100.0 0.669 0.669 0.000 12 4 no 0.000 0 0
1 19 LYS QB 78 no 100.0 3.3 33.897 1019.713 985.816 22 2 yes 19.280 60 60
1 19 LYS QG 36 yes 100.0 1.9 86.043 4627.092 4541.049 36 2 yes 26.734 240 280
1 21 ARG QB 58 no 85.0 100.0 0.080 0.080 0.000 26 0 no 0.000 0 0
1 21 ARG QD 80 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.074 0 0
1 21 ARG QG 117 no 85.0 98.4 0.717 0.728 0.011 14 6 no 0.269 0 0
1 22 ILE QG 76 no 100.0 96.2 1.769 1.838 0.069 22 0 no 0.224 0 0
1 23 ASN QB 27 no 100.0 0.2 6.273 2637.858 2631.585 42 0 yes 19.494 160 160
1 23 ASN QD 14 no 100.0 0.1 7.103 5316.018 5308.916 58 8 yes 25.075 280 280
1 24 ASN QB 159 no 100.0 100.0 4.071 4.072 0.002 10 2 no 0.071 0 0
1 24 ASN QD 185 no 100.0 100.0 0.384 0.384 0.000 6 0 no 0.000 0 0
1 25 LEU QB 16 no 100.0 99.9 6.837 6.841 0.004 54 4 no 0.089 0 0
1 25 LEU QD 8 no 100.0 99.8 6.917 6.931 0.014 78 28 no 0.113 0 0
1 27 SER QB 220 no 100.0 100.0 2.152 2.152 0.000 2 0 no 0.000 0 0
1 29 LEU QB 95 no 100.0 99.5 3.027 3.043 0.015 18 2 no 0.094 0 0
1 29 LEU QD 6 no 100.0 90.0 28.280 31.406 3.126 88 12 yes 0.926 0 20
1 33 VAL QG 219 yes 100.0 41.6 6.222 14.970 8.748 2 0 yes 3.132 20 20
1 34 GLY QA 65 no 100.0 23.7 32.218 135.819 103.601 24 0 yes 10.325 20 20
1 35 ARG QD 208 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASN QB 152 no 100.0 98.8 2.435 2.465 0.030 10 0 no 0.147 0 0
1 36 ASN QD 127 no 100.0 100.0 4.586 4.587 0.002 12 0 no 0.033 0 0
1 37 GLY QA 132 yes 100.0 67.6 0.697 1.031 0.334 12 2 no 0.000 0 0
1 38 VAL QG 2 yes 95.0 2.5 9.233 375.837 366.604 98 22 yes 8.037 460 524
1 39 ASP QB 25 yes 100.0 79.1 0.736 0.930 0.194 44 2 no 0.000 0 0
1 40 VAL QG 5 no 100.0 85.8 2.058 2.398 0.340 92 30 no 0.407 0 0
1 41 ASN QB 59 no 100.0 95.5 6.685 7.003 0.318 26 2 no 0.407 0 0
1 41 ASN QD 134 no 100.0 100.0 2.955 2.955 0.000 12 4 no 0.018 0 0
1 46 GLY QA 68 no 100.0 99.9 0.588 0.588 0.000 24 4 no 0.046 0 0
1 47 LEU QB 111 no 100.0 100.0 2.539 2.539 0.000 14 0 no 0.000 0 0
1 47 LEU QD 1 no 100.0 79.6 63.939 80.371 16.433 130 34 yes 3.068 60 60
1 48 ARG QG 46 no 100.0 94.1 0.095 0.101 0.006 30 0 no 0.044 0 0
1 51 LEU QB 67 no 100.0 76.3 0.231 0.303 0.072 24 4 no 0.186 0 0
1 51 LEU QD 34 no 100.0 100.0 20.889 20.899 0.010 38 4 no 0.055 0 0
1 53 ASN QB 63 no 100.0 100.0 0.355 0.355 0.000 26 14 no 0.004 0 0
1 53 ASN QD 151 no 50.0 100.0 0.038 0.038 0.000 10 0 no 0.000 0 0
1 54 LEU QB 53 no 100.0 99.9 6.479 6.485 0.006 28 2 no 0.094 0 0
1 54 LEU QD 10 no 100.0 99.9 50.218 50.257 0.039 74 14 no 0.139 0 0
1 55 GLY QA 150 no 100.0 100.0 5.516 5.516 0.000 10 0 no 0.019 0 0
1 58 GLY QA 133 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.123 0 0
1 59 MET QB 87 no 100.0 91.2 3.950 4.329 0.379 20 4 no 0.488 0 0
1 59 MET QG 86 no 100.0 99.9 5.009 5.015 0.006 20 4 no 0.133 0 0
1 60 SER QB 57 no 100.0 97.1 1.299 1.338 0.039 26 0 no 0.519 0 2
1 61 PRO QB 126 no 100.0 98.5 0.101 0.103 0.002 12 0 no 0.063 0 0
1 62 ASN QB 207 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QD 184 no 65.0 12.7 4.347 34.159 29.812 6 0 yes 7.175 20 20
1 63 GLU QG 43 no 95.0 51.3 0.802 1.564 0.762 32 10 yes 0.694 0 34
1 65 LYS QB 116 no 60.0 0.6 0.125 22.327 22.203 14 6 yes 3.943 40 40
1 65 LYS QD 183 no 25.0 40.2 0.007 0.019 0.011 6 0 no 0.121 0 0
1 65 LYS QG 149 yes 80.0 23.2 6.112 26.349 20.237 10 0 yes 5.020 20 20
1 66 VAL QG 4 no 100.0 99.4 30.168 30.356 0.187 96 26 no 0.446 0 0
1 67 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 VAL QG 70 no 100.0 100.0 2.482 2.482 0.000 24 10 no 0.000 0 0
1 69 LEU QB 81 no 100.0 99.6 6.119 6.144 0.025 22 10 no 0.319 0 0
1 69 LEU QD 29 no 100.0 28.0 2.139 7.628 5.489 42 18 yes 2.490 40 40
1 70 LEU QB 167 no 100.0 99.5 4.875 4.901 0.026 8 0 no 0.184 0 0
1 70 LEU QD 82 no 100.0 42.0 23.594 56.140 32.546 22 12 yes 4.372 20 20
1 71 GLU QB 99 no 55.0 45.6 0.016 0.034 0.018 16 0 no 0.208 0 0
1 71 GLU QG 148 no 50.0 75.2 0.025 0.034 0.008 10 0 no 0.155 0 0
1 73 LEU QB 104 no 95.0 96.4 0.011 0.012 0.000 16 8 no 0.130 0 0
1 73 LEU QD 9 no 100.0 21.2 12.477 58.912 46.435 76 24 yes 2.419 216 277
1 77 LEU QB 89 yes 100.0 3.1 11.068 360.841 349.773 20 6 yes 7.089 160 160
1 77 LEU QD 3 no 100.0 10.0 50.236 503.881 453.645 96 26 yes 7.988 420 424
1 78 GLN QB 182 no 100.0 13.5 20.550 151.814 131.264 6 0 yes 11.536 20 20
1 78 GLN QE 13 no 75.0 2.0 173.053 8470.350 8297.297 60 26 yes 20.498 560 560
1 78 GLN QG 52 no 65.0 1.6 2.784 175.935 173.151 28 0 yes 8.312 60 60
1 79 LEU QB 181 no 100.0 98.8 1.198 1.213 0.015 6 0 no 0.141 0 0
1 79 LEU QD 15 yes 100.0 22.1 61.403 278.290 216.887 54 2 yes 9.976 80 80
1 80 LEU QB 48 no 100.0 51.6 10.067 19.518 9.451 30 8 yes 3.249 20 20
1 80 LEU QD 17 no 100.0 96.3 6.922 7.192 0.270 54 22 no 0.634 0 9
1 81 SER QB 75 yes 100.0 4.4 28.566 654.755 626.190 22 0 yes 14.806 100 108
1 85 LEU QD 110 no 100.0 33.6 13.596 40.406 26.810 14 0 yes 5.685 20 20
1 86 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 VAL QG 23 no 100.0 12.0 241.172 2009.680 1768.508 46 10 yes 14.038 240 240
1 89 ASP QB 79 no 100.0 0.1 1.774 1196.860 1195.086 22 8 yes 15.732 80 80
1 92 SER QB 44 no 100.0 13.2 91.908 697.541 605.633 32 24 yes 15.305 40 40
1 93 ILE QG 39 yes 100.0 3.2 81.339 2548.824 2467.485 36 8 yes 20.725 165 180
1 94 GLY QA 180 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LEU QB 72 no 100.0 58.9 0.464 0.787 0.323 24 12 no 0.433 0 0
1 95 LEU QD 73 no 100.0 99.8 7.281 7.293 0.012 24 14 no 0.098 0 0
1 98 ASN QB 85 no 100.0 98.6 3.623 3.673 0.050 20 4 no 0.184 0 0
1 98 ASN QD 101 no 100.0 5.1 30.144 596.358 566.214 16 2 yes 24.448 20 20
1 100 VAL QG 18 no 60.0 0.3 1.442 435.922 434.480 50 10 yes 11.552 213 220
1 102 LYS QB 115 no 50.0 5.3 0.001 0.021 0.020 14 4 no 0.155 0 0
1 102 LYS QG 32 no 100.0 76.0 3.511 4.620 1.108 40 22 yes 0.560 0 64
1 104 VAL QG 60 yes 100.0 15.7 2.638 16.820 14.182 26 6 yes 4.024 20 20
1 106 GLN QB 38 no 100.0 97.9 0.769 0.786 0.017 36 6 no 0.122 0 0
1 106 GLN QE 12 no 100.0 99.1 14.180 14.307 0.127 62 14 no 0.227 0 0
1 106 GLN QG 92 no 100.0 99.7 3.066 3.076 0.010 18 0 no 0.099 0 0
1 108 LEU QB 131 no 100.0 1.9 1.548 83.410 81.862 12 2 yes 7.073 40 40
1 108 LEU QD 37 no 100.0 60.7 13.056 21.493 8.437 36 4 yes 3.378 20 20
2 1 PRO QB 123 no 100.0 0.0 0.000 0.002 0.002 13 6 no 0.093 0 0
2 2 SER QB 216 yes 75.0 62.5 1.271 2.035 0.764 3 1 yes 1.064 2 22
2 3 PHE QB 130 no 100.0 99.5 0.202 0.203 0.001 12 2 no 0.051 0 0
2 4 GLY QA 114 no 100.0 98.8 0.410 0.415 0.005 14 3 no 0.130 0 0
2 5 LEU QB 202 no 100.0 98.5 1.889 1.918 0.029 5 1 no 0.214 0 0
2 5 LEU QD 122 no 100.0 99.9 1.543 1.544 0.001 13 3 no 0.749 0 6
2 6 VAL QG 30 no 100.0 99.9 19.816 19.832 0.016 40 9 no 0.202 0 0
2 7 LEU QB 191 no 100.0 99.8 4.932 4.941 0.009 6 2 no 0.120 0 0
2 7 LEU QD 66 no 100.0 99.8 14.892 14.920 0.028 24 3 no 0.209 0 0
2 8 ASN QB 200 no 40.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
2 9 SER QB 100 no 100.0 99.9 1.415 1.417 0.002 16 2 no 0.109 0 0
2 10 PRO QB 209 no 100.0 100.0 0.006 0.006 0.000 4 2 no 0.127 0 0
2 10 PRO QG 225 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 ASN QB 102 no 100.0 2.1 0.005 0.252 0.247 16 4 no 0.770 0 7
2 11 ASN QD 98 no 100.0 95.1 0.517 0.544 0.027 18 6 no 0.283 0 0
2 12 GLY QA 158 no 95.0 96.2 0.025 0.026 0.001 10 2 no 0.109 0 0
2 13 LEU QB 174 no 20.0 100.0 0.014 0.014 0.000 7 1 no 0.000 0 0
2 13 LEU QD 107 no 95.0 95.9 0.118 0.123 0.005 15 0 no 0.159 0 0
2 14 ARG QB 206 no 60.0 97.5 0.090 0.093 0.002 4 0 no 0.172 0 0
2 15 SER QB 84 no 100.0 98.3 2.006 2.041 0.035 21 5 no 0.319 0 0
2 16 PRO QB 199 no 100.0 76.2 0.265 0.348 0.083 5 0 no 0.299 0 0
2 16 PRO QG 226 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 17 GLN QE 193 no 80.0 59.6 0.009 0.015 0.006 6 4 no 0.267 0 0
2 17 GLN QG 190 no 75.0 100.0 0.285 0.285 0.000 6 2 no 0.027 0 0
2 19 LYS QB 143 no 100.0 88.7 0.149 0.168 0.019 11 1 no 0.143 0 0
2 19 LYS QG 93 no 100.0 95.2 2.383 2.502 0.119 18 1 no 0.335 0 0
2 21 ARG QB 119 no 100.0 100.0 0.035 0.035 0.000 13 0 no 0.000 0 0
2 21 ARG QD 145 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 21 ARG QG 177 no 85.0 100.0 0.227 0.227 0.000 7 3 no 0.000 0 0
2 22 ILE QG 142 no 100.0 96.1 0.917 0.954 0.037 11 0 no 0.227 0 0
2 23 ASN QB 83 no 100.0 99.8 3.121 3.128 0.007 21 0 no 0.099 0 0
2 23 ASN QD 50 no 100.0 95.1 0.740 0.778 0.038 29 4 no 0.167 0 0
2 24 ASN QB 201 no 100.0 100.0 1.976 1.977 0.001 5 1 no 0.084 0 0
2 24 ASN QD 215 no 100.0 100.0 0.359 0.359 0.000 3 0 no 0.000 0 0
2 25 LEU QB 56 no 100.0 100.0 3.576 3.577 0.001 27 2 no 0.068 0 0
2 25 LEU QD 33 no 100.0 99.8 3.834 3.843 0.008 39 14 no 0.111 0 0
2 27 SER QB 224 no 100.0 100.0 1.059 1.059 0.000 1 0 no 0.000 0 0
2 29 LEU QB 164 no 100.0 99.5 1.485 1.493 0.007 9 1 no 0.069 0 0
2 29 LEU QD 26 no 100.0 99.6 7.680 7.713 0.033 44 6 no 0.172 0 0
2 33 VAL QG 223 no 35.0 100.0 0.069 0.069 0.000 1 0 no 0.000 0 0
2 34 GLY QA 125 no 100.0 99.2 0.510 0.514 0.004 12 0 no 0.132 0 0
2 35 ARG QD 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
2 36 ASN QB 198 no 100.0 98.7 1.198 1.214 0.016 5 0 no 0.177 0 0
2 36 ASN QD 179 no 100.0 100.0 2.111 2.111 0.001 6 0 no 0.028 0 0
2 37 GLY QA 187 no 5.0 100.0 0.009 0.009 0.000 6 1 no 0.000 0 0
2 38 VAL QG 20 no 100.0 99.9 21.670 21.700 0.030 49 11 no 0.175 0 0
2 39 ASP QB 77 no 100.0 100.0 0.006 0.006 0.000 22 1 no 0.105 0 0
2 40 VAL QG 24 no 100.0 84.3 0.879 1.043 0.164 46 15 no 0.389 0 0
2 41 ASN QB 120 no 100.0 95.6 3.369 3.525 0.157 13 1 no 0.389 0 0
2 41 ASN QD 189 no 100.0 100.0 1.494 1.494 0.000 6 2 no 0.016 0 0
2 46 GLY QA 129 no 100.0 99.9 0.262 0.262 0.000 12 2 no 0.033 0 0
2 47 LEU QB 173 no 100.0 100.0 1.282 1.282 0.000 7 0 no 0.000 0 0
2 47 LEU QD 11 no 100.0 100.0 31.176 31.181 0.005 65 17 no 0.088 0 0
2 48 ARG QG 106 no 100.0 94.9 0.049 0.052 0.003 15 0 no 0.065 0 0
2 51 LEU QB 128 no 100.0 72.0 0.101 0.141 0.039 12 2 no 0.193 0 0
2 51 LEU QD 91 no 100.0 100.0 10.210 10.213 0.003 19 2 no 0.072 0 0
2 53 ASN QB 124 no 100.0 100.0 0.188 0.188 0.000 13 7 no 0.014 0 0
2 53 ASN QD 197 no 55.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
2 54 LEU QB 112 no 100.0 99.9 3.228 3.231 0.003 14 1 no 0.075 0 0
2 54 LEU QD 35 no 100.0 99.9 24.696 24.720 0.024 37 7 no 0.171 0 0
2 55 GLY QA 196 no 100.0 100.0 2.793 2.793 0.000 5 0 no 0.048 0 0
2 58 GLY QA 188 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.128 0 0
2 59 MET QB 157 no 100.0 92.1 1.970 2.140 0.170 10 2 no 0.457 0 0
2 59 MET QG 156 no 100.0 99.9 2.343 2.345 0.003 10 2 no 0.077 0 0
2 60 SER QB 118 no 100.0 100.0 0.658 0.658 0.000 13 0 no 0.000 0 0
2 61 PRO QB 178 no 100.0 98.1 0.053 0.054 0.001 6 0 no 0.054 0 0
2 62 ASN QB 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 ASN QD 214 no 90.0 100.0 0.333 0.333 0.000 3 0 no 0.000 0 0
2 63 GLU QG 103 no 95.0 50.9 0.385 0.756 0.371 16 5 yes 0.695 0 16
2 65 LYS QB 176 no 100.0 99.8 0.140 0.140 0.000 7 3 no 0.036 0 0
2 65 LYS QD 213 no 20.0 40.1 0.004 0.010 0.006 3 0 no 0.153 0 0
2 65 LYS QG 195 no 20.0 93.3 0.031 0.033 0.002 5 0 no 0.111 0 0
2 66 VAL QG 19 no 100.0 99.5 18.061 18.150 0.089 50 15 no 0.351 0 0
2 67 GLU QB 203 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 68 VAL QG 137 no 100.0 100.0 1.140 1.140 0.000 12 5 no 0.000 0 0
2 69 LEU QB 146 no 100.0 99.7 2.607 2.614 0.007 11 5 no 0.140 0 0
2 69 LEU QD 71 no 100.0 96.1 0.426 0.443 0.017 24 12 no 0.157 0 0
2 70 LEU QB 205 no 100.0 99.5 2.271 2.282 0.011 4 0 no 0.165 0 0
2 70 LEU QD 147 no 100.0 99.8 17.213 17.255 0.042 11 6 no 0.221 0 0
2 71 GLU QB 165 no 55.0 19.6 0.004 0.019 0.015 8 0 no 0.300 0 0
2 71 GLU QG 194 no 45.0 69.0 0.016 0.023 0.007 5 0 no 0.156 0 0
2 73 LEU QB 170 no 95.0 92.0 0.005 0.005 0.000 8 4 no 0.110 0 0
2 73 LEU QD 31 no 100.0 99.9 8.439 8.445 0.006 40 14 no 0.000 0 0
2 77 LEU QB 161 no 60.0 85.4 0.020 0.024 0.003 10 3 no 0.093 0 0
2 77 LEU QD 22 no 100.0 98.6 19.653 19.923 0.269 48 13 no 0.575 0 2
2 78 GLN QB 212 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 78 GLN QE 49 no 100.0 97.3 0.907 0.932 0.025 30 13 no 0.176 0 0
2 78 GLN QG 109 no 85.0 100.0 1.157 1.157 0.000 14 0 no 0.068 0 0
2 79 LEU QB 211 no 100.0 99.2 0.590 0.594 0.005 3 0 no 0.154 0 0
2 79 LEU QD 55 yes 100.0 83.2 0.982 1.181 0.198 27 1 no 0.505 0 1
2 80 LEU QB 108 no 100.0 98.7 3.379 3.424 0.045 15 4 no 0.221 0 0
2 80 LEU QD 51 no 100.0 99.0 3.447 3.481 0.034 29 13 no 0.052 0 0
2 81 SER QB 141 no 100.0 99.9 2.702 2.705 0.003 11 0 no 0.057 0 0
2 85 LEU QD 172 no 100.0 100.0 0.965 0.965 0.000 7 0 no 0.021 0 0
2 86 GLY QA 204 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 88 VAL QG 74 no 100.0 99.8 9.604 9.618 0.015 23 5 no 0.036 0 0
2 89 ASP QB 144 no 100.0 100.0 0.762 0.762 0.000 11 4 no 0.000 0 0
2 92 SER QB 105 no 100.0 100.0 2.387 2.388 0.001 16 12 no 0.048 0 0
2 93 ILE QG 97 no 100.0 99.1 0.981 0.989 0.009 18 4 no 0.143 0 0
2 94 GLY QA 210 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 95 LEU QB 138 no 100.0 59.4 0.242 0.407 0.165 12 6 no 0.435 0 0
2 95 LEU QD 139 no 100.0 99.8 3.602 3.608 0.005 12 7 no 0.091 0 0
2 98 ASN QB 155 no 100.0 98.8 1.815 1.836 0.021 10 2 no 0.161 0 0
2 98 ASN QD 169 no 100.0 98.2 1.644 1.674 0.030 8 1 no 0.169 0 0
2 100 VAL QG 64 no 100.0 99.8 8.216 8.234 0.018 25 5 no 0.174 0 0
2 102 LYS QB 175 no 85.0 77.9 0.010 0.013 0.003 7 2 no 0.166 0 0
2 102 LYS QG 90 no 100.0 80.8 1.893 2.343 0.451 20 11 no 0.527 0 12
2 104 VAL QG 121 no 100.0 100.0 0.003 0.003 0.000 13 3 no 0.089 0 0
2 106 GLN QB 96 no 100.0 96.0 0.230 0.239 0.010 18 3 no 0.120 0 0
2 106 GLN QE 45 no 100.0 99.2 6.149 6.201 0.052 31 7 no 0.178 0 0
2 106 GLN QG 163 no 100.0 99.5 1.599 1.607 0.007 9 0 no 0.117 0 0
2 108 LEU QB 186 no 100.0 100.0 1.296 1.296 0.000 6 1 no 0.012 0 0
2 108 LEU QD 94 no 100.0 99.9 0.174 0.174 0.000 18 2 no 0.068 0 0
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