NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635266 |
6g8o   |
27432 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g8o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 218
_Stereo_assign_list.Swap_count 88
_Stereo_assign_list.Swap_percentage 40.4
_Stereo_assign_list.Deassign_count 72
_Stereo_assign_list.Deassign_percentage 33.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 195.123
_Stereo_assign_list.Total_e_high_states 1625.123
_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 2 PRO QB 82 no 100.0 86.0 1.195 1.389 0.194 43 23 no 0.096 0 0
1 2 PRO QG 112 yes 100.0 76.8 6.589 8.583 1.994 35 19 yes 1.294 4 36
1 3 LYS QB 164 yes 100.0 99.5 0.595 0.598 0.003 23 8 no 0.089 0 0
1 3 LYS QD 218 no 100.0 100.0 0.570 0.570 0.000 1 0 no 0.000 0 0
1 3 LYS QG 196 yes 100.0 99.5 3.010 3.026 0.016 13 3 no 0.267 0 0
1 5 LEU QB 80 yes 100.0 95.9 4.237 4.419 0.182 43 22 no 0.521 0 1
1 5 LEU QD 20 no 100.0 95.5 39.727 41.581 1.854 74 36 yes 1.286 3 14
1 6 HIS QB 74 yes 100.0 54.6 7.231 13.246 6.015 44 15 yes 2.091 23 35
1 7 GLU QB 208 yes 100.0 99.4 0.920 0.925 0.005 7 2 no 0.000 0 0
1 7 GLU QG 138 yes 80.0 80.6 2.012 2.496 0.484 28 12 yes 1.037 1 3
1 8 LEU QB 60 no 100.0 70.4 3.848 5.465 1.618 49 28 no 0.548 0 2
1 8 LEU QD 12 no 100.0 97.5 28.140 28.851 0.712 86 35 no 0.937 0 4
1 9 LEU QB 30 no 100.0 92.7 5.396 5.819 0.423 62 37 no 0.255 0 0
1 9 LEU QD 18 no 100.0 92.2 32.439 35.173 2.733 78 39 yes 1.175 10 23
1 10 GLU QB 200 yes 100.0 96.0 1.361 1.419 0.057 11 6 no 0.624 0 1
1 10 GLU QG 140 no 100.0 86.0 0.891 1.037 0.145 28 13 no 0.544 0 2
1 11 ARG QB 214 no 93.3 4.7 0.000 0.005 0.005 3 3 no 0.000 0 0
1 11 ARG QD 108 yes 93.3 80.8 4.132 5.113 0.980 36 16 yes 1.658 2 6
1 11 ARG QG 150 no 80.0 68.5 3.766 5.494 1.728 25 10 yes 2.463 10 17
1 12 ILE QG 48 yes 100.0 95.3 2.961 3.107 0.146 54 31 no 0.246 0 0
1 13 GLY QA 92 yes 100.0 72.2 0.220 0.305 0.085 41 19 no 0.320 0 0
1 14 LEU QB 36 yes 100.0 38.8 1.773 4.573 2.800 60 43 yes 1.532 12 22
1 14 LEU QD 2 no 100.0 94.7 46.136 48.724 2.588 102 59 yes 0.671 0 15
1 15 GLU QB 178 no 100.0 99.8 1.049 1.051 0.002 20 10 no 0.085 0 0
1 15 GLU QG 184 yes 93.3 79.1 0.279 0.352 0.073 16 7 no 0.950 0 1
1 16 GLU QB 186 no 93.3 75.2 0.003 0.004 0.001 16 8 no 0.085 0 0
1 16 GLU QG 114 no 100.0 98.8 3.349 3.391 0.042 34 14 no 0.378 0 0
1 17 HIS QB 28 yes 100.0 78.9 7.494 9.500 2.006 62 32 no 0.246 0 0
1 19 SER QB 162 no 53.3 1.8 0.015 0.836 0.821 23 7 yes 0.933 0 9
1 21 LEU QB 50 yes 100.0 84.8 4.676 5.517 0.841 54 34 yes 0.898 0 10
1 21 LEU QD 16 no 100.0 87.3 22.477 25.736 3.259 82 62 yes 0.808 0 14
1 22 LEU QB 100 yes 100.0 59.4 0.817 1.376 0.559 40 28 yes 1.284 3 7
1 22 LEU QD 70 no 100.0 92.2 29.375 31.875 2.500 45 27 yes 1.625 7 20
1 23 LEU QB 98 no 100.0 93.6 2.678 2.861 0.183 41 28 no 0.522 0 3
1 23 LEU QD 176 no 100.0 98.8 7.540 7.631 0.090 21 17 no 0.402 0 0
1 24 ASN QB 107 yes 100.0 85.0 4.594 5.405 0.811 36 16 no 0.739 0 6
1 24 ASN QD 148 yes 100.0 80.7 0.911 1.129 0.218 27 15 no 0.435 0 0
1 25 GLY QA 146 no 100.0 99.8 0.747 0.749 0.001 27 9 no 0.088 0 0
1 26 TYR QB 42 no 100.0 81.5 3.119 3.826 0.707 56 30 no 0.819 0 4
1 27 GLN QB 104 yes 100.0 80.9 1.235 1.526 0.292 37 22 no 0.239 0 0
1 27 GLN QE 116 no 100.0 79.7 1.758 2.204 0.447 34 18 no 0.721 0 4
1 27 GLN QG 118 yes 100.0 86.1 2.048 2.378 0.330 34 20 yes 0.900 0 12
1 29 LEU QB 142 yes 100.0 90.4 2.590 2.863 0.274 28 14 no 0.341 0 0
1 29 LEU QD 26 no 100.0 96.4 12.273 12.728 0.456 63 39 yes 1.110 1 15
1 30 GLU QB 210 no 93.3 98.0 1.948 1.988 0.040 7 3 no 0.770 0 1
1 30 GLU QG 202 yes 86.7 63.4 0.782 1.233 0.451 10 3 no 0.899 0 5
1 31 ASP QB 124 no 100.0 84.3 1.086 1.288 0.202 32 16 no 0.775 0 5
1 32 PHE QB 44 no 100.0 92.6 2.293 2.475 0.182 56 32 no 0.000 0 0
1 33 LYS QB 130 no 100.0 78.5 0.406 0.518 0.111 31 21 no 0.844 0 5
1 33 LYS QD 192 no 100.0 85.3 4.417 5.177 0.761 14 12 no 0.899 0 1
1 33 LYS QE 56 no 66.7 30.6 0.175 0.570 0.395 50 37 yes 1.540 1 3
1 33 LYS QG 90 no 100.0 96.1 0.801 0.834 0.032 42 27 no 0.251 0 0
1 34 GLU QB 166 no 100.0 88.2 1.039 1.177 0.139 23 10 no 0.403 0 0
1 34 GLU QG 170 no 73.3 61.3 0.904 1.473 0.570 22 9 yes 1.135 3 8
1 35 LEU QB 204 yes 100.0 100.0 1.155 1.155 0.000 10 4 no 0.000 0 0
1 35 LEU QD 24 no 100.0 93.1 27.291 29.308 2.017 64 23 yes 1.223 3 19
1 36 ARG QB 96 no 100.0 95.5 0.593 0.621 0.028 41 22 no 0.212 0 0
1 36 ARG QD 128 yes 93.3 65.6 1.426 2.172 0.746 31 13 yes 1.665 3 8
1 36 ARG QG 206 no 100.0 98.8 0.659 0.667 0.008 9 8 no 0.200 0 0
1 37 GLU QB 160 yes 100.0 67.2 1.183 1.761 0.577 24 14 no 0.717 0 4
1 37 GLU QG 188 no 100.0 98.7 2.295 2.325 0.030 15 13 no 0.323 0 0
1 39 HIS QB 174 no 100.0 88.8 8.984 10.115 1.131 21 14 yes 1.041 2 5
1 40 LEU QB 54 no 100.0 97.3 2.009 2.064 0.055 51 26 no 0.326 0 0
1 40 LEU QD 182 no 100.0 93.8 6.784 7.236 0.451 18 7 yes 1.223 3 7
1 41 ASN QB 122 yes 100.0 83.4 1.791 2.148 0.357 32 15 no 0.000 0 0
1 41 ASN QD 156 yes 100.0 76.8 0.316 0.411 0.096 24 10 no 0.864 0 2
1 42 GLU QB 88 yes 100.0 82.5 3.833 4.648 0.815 42 19 no 0.813 0 2
1 42 GLU QG 137 yes 100.0 53.3 0.517 0.971 0.453 28 12 no 0.300 0 0
1 43 LEU QB 168 no 100.0 92.8 3.608 3.887 0.280 23 13 no 0.521 0 1
1 43 LEU QD 10 no 100.0 81.2 20.997 25.861 4.864 90 56 yes 1.477 12 55
1 44 ASN QB 132 yes 93.3 86.1 0.407 0.473 0.066 30 13 no 0.104 0 0
1 44 ASN QD 190 yes 93.3 57.9 0.182 0.315 0.133 14 7 yes 1.094 1 3
1 45 ILE QG 120 yes 93.3 59.4 0.275 0.463 0.188 33 12 yes 1.348 1 3
1 46 MET QB 172 no 100.0 61.7 0.060 0.097 0.037 21 12 no 0.474 0 0
1 46 MET QG 144 yes 100.0 95.2 2.857 3.001 0.143 28 17 no 0.609 0 2
1 47 ASP QB 72 yes 80.0 38.1 1.195 3.138 1.943 45 29 yes 1.952 6 16
1 48 PRO QB 78 no 93.3 29.1 0.385 1.324 0.939 44 36 no 0.570 0 6
1 48 PRO QD 110 no 100.0 91.2 2.047 2.245 0.198 36 27 no 0.454 0 0
1 48 PRO QG 126 no 100.0 92.2 1.065 1.155 0.090 32 25 no 0.290 0 0
1 49 GLN QB 102 yes 100.0 98.9 3.035 3.068 0.033 38 22 no 0.179 0 0
1 49 GLN QE 58 no 93.3 23.8 0.092 0.385 0.293 50 38 yes 1.720 2 4
1 49 GLN QG 64 no 100.0 61.6 2.338 3.793 1.455 47 32 no 0.289 0 0
1 50 HIS QB 41 yes 100.0 73.0 3.336 4.572 1.236 56 30 yes 1.304 9 20
1 51 ARG QB 86 yes 93.3 62.8 1.764 2.809 1.045 43 30 no 0.717 0 5
1 51 ARG QD 63 no 100.0 83.7 3.520 4.208 0.687 47 32 no 0.854 0 10
1 51 ARG QG 66 no 100.0 73.6 3.611 4.905 1.294 45 23 yes 1.383 4 13
1 53 LYS QB 22 yes 100.0 74.3 3.024 4.071 1.047 71 48 no 0.349 0 0
1 53 LYS QD 194 no 40.0 20.9 0.030 0.143 0.114 14 13 no 0.498 0 0
1 53 LYS QE 180 yes 100.0 96.7 12.332 12.755 0.423 18 3 no 0.578 0 3
1 53 LYS QG 38 yes 100.0 81.2 0.953 1.174 0.221 58 29 no 0.388 0 0
1 54 LEU QB 68 no 100.0 76.7 0.911 1.187 0.276 45 25 no 0.157 0 0
1 54 LEU QD 4 no 100.0 89.1 21.075 23.643 2.568 100 65 yes 1.034 1 15
1 55 LEU QB 94 no 100.0 84.8 0.842 0.993 0.151 41 20 no 0.526 0 2
1 55 LEU QD 8 no 100.0 90.9 58.583 64.476 5.893 92 60 yes 1.022 1 49
1 59 GLU QB 32 no 100.0 83.5 4.115 4.926 0.811 62 41 yes 0.997 0 16
1 59 GLU QG 84 no 100.0 76.6 1.094 1.429 0.335 43 29 no 0.739 0 2
1 60 LEU QB 34 yes 100.0 94.7 1.404 1.483 0.079 62 46 no 0.299 0 0
1 60 LEU QD 6 no 100.0 87.3 101.386 116.093 14.706 92 54 yes 2.541 38 89
1 61 LEU QB 52 no 100.0 93.5 2.303 2.464 0.161 54 40 no 0.844 0 5
1 61 LEU QD 14 no 100.0 93.5 42.761 45.722 2.961 84 58 yes 0.803 0 34
1 62 LEU QB 152 yes 100.0 97.1 3.080 3.172 0.092 25 16 no 0.421 0 0
1 62 LEU QD 158 no 100.0 98.7 21.381 21.670 0.289 24 13 yes 1.097 1 5
1 63 ASP QB 76 no 93.3 80.8 5.878 7.278 1.400 44 19 no 0.671 0 3
1 64 TYR QB 46 yes 100.0 36.5 0.540 1.479 0.939 56 35 no 0.710 0 5
1 65 ASP QB 134 yes 100.0 38.8 0.708 1.825 1.117 28 10 yes 1.033 2 19
1 67 GLY QA 212 no 100.0 52.4 0.063 0.120 0.057 5 1 no 0.884 0 1
1 68 CYS QB 155 no 100.0 93.6 1.775 1.896 0.120 24 10 no 0.916 0 2
1 69 GLU QB 198 no 66.7 20.1 0.005 0.024 0.019 11 3 no 0.288 0 0
1 69 GLU QG 216 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 2 PRO QB 81 no 100.0 86.0 1.196 1.390 0.194 43 23 no 0.098 0 0
2 2 PRO QG 111 yes 100.0 76.7 6.606 8.609 2.002 35 19 yes 1.299 4 36
2 3 LYS QB 163 yes 100.0 99.5 0.595 0.598 0.003 23 8 no 0.088 0 0
2 3 LYS QD 217 no 100.0 100.0 0.567 0.567 0.000 1 0 no 0.000 0 0
2 3 LYS QG 195 yes 100.0 99.5 3.009 3.025 0.016 13 3 no 0.261 0 0
2 5 LEU QB 79 yes 100.0 95.9 4.234 4.416 0.182 43 22 no 0.523 0 1
2 5 LEU QD 19 no 100.0 95.5 39.734 41.588 1.854 74 36 yes 1.287 3 14
2 6 HIS QB 73 yes 100.0 54.6 7.239 13.249 6.010 44 15 yes 2.088 23 35
2 7 GLU QB 207 yes 100.0 99.4 0.918 0.923 0.005 7 2 no 0.000 0 0
2 7 GLU QG 136 yes 80.0 80.5 2.005 2.490 0.485 28 12 yes 1.053 1 3
2 8 LEU QB 59 no 100.0 70.4 3.852 5.470 1.618 49 28 no 0.542 0 3
2 8 LEU QD 11 no 100.0 97.5 28.103 28.815 0.712 86 35 no 0.937 0 4
2 9 LEU QB 29 no 100.0 92.7 5.400 5.823 0.424 62 37 no 0.255 0 0
2 9 LEU QD 17 no 100.0 92.2 32.439 35.172 2.733 78 39 yes 1.180 10 23
2 10 GLU QB 199 yes 100.0 96.0 1.361 1.419 0.057 11 6 no 0.629 0 1
2 10 GLU QG 139 no 100.0 85.9 0.891 1.036 0.146 28 13 no 0.552 0 2
2 11 ARG QB 213 no 93.3 4.7 0.000 0.005 0.005 3 3 no 0.000 0 0
2 11 ARG QD 106 yes 93.3 80.6 4.115 5.105 0.990 36 16 yes 1.676 2 6
2 11 ARG QG 149 no 80.0 68.6 3.777 5.505 1.728 25 10 yes 2.455 10 17
2 12 ILE QG 47 yes 100.0 95.3 2.957 3.103 0.146 54 31 no 0.252 0 0
2 13 GLY QA 91 yes 100.0 72.2 0.221 0.306 0.085 41 19 no 0.325 0 0
2 14 LEU QB 35 yes 100.0 38.8 1.774 4.574 2.800 60 43 yes 1.532 12 22
2 14 LEU QD 1 no 100.0 94.7 46.122 48.709 2.587 102 59 yes 0.657 0 19
2 15 GLU QB 177 no 100.0 99.8 1.050 1.052 0.002 20 10 no 0.085 0 0
2 15 GLU QG 183 yes 93.3 79.3 0.280 0.353 0.073 16 7 no 0.946 0 1
2 16 GLU QB 185 no 93.3 73.2 0.003 0.004 0.001 16 8 no 0.084 0 0
2 16 GLU QG 113 no 100.0 98.8 3.340 3.380 0.040 34 14 no 0.363 0 0
2 17 HIS QB 27 yes 100.0 78.9 7.496 9.504 2.008 62 32 no 0.252 0 0
2 19 SER QB 161 no 53.3 1.8 0.015 0.836 0.821 23 7 yes 0.929 0 9
2 21 LEU QB 49 yes 100.0 84.8 4.685 5.528 0.843 54 34 yes 0.899 0 10
2 21 LEU QD 15 no 100.0 87.3 22.492 25.752 3.260 82 62 yes 0.809 0 14
2 22 LEU QB 99 yes 100.0 59.3 0.816 1.375 0.560 40 28 yes 1.289 3 7
2 22 LEU QD 69 no 100.0 92.2 29.365 31.860 2.495 45 27 yes 1.620 7 20
2 23 LEU QB 97 no 100.0 93.6 2.674 2.857 0.183 41 28 no 0.527 0 3
2 23 LEU QD 175 no 100.0 98.8 7.537 7.628 0.090 21 17 no 0.406 0 0
2 24 ASN QB 105 yes 100.0 85.0 4.586 5.397 0.811 36 16 no 0.733 0 6
2 24 ASN QD 147 yes 100.0 80.7 0.913 1.132 0.219 27 15 no 0.432 0 0
2 25 GLY QA 145 no 100.0 99.8 0.746 0.747 0.001 27 9 no 0.087 0 0
2 26 TYR QB 40 no 100.0 81.5 3.122 3.830 0.708 56 30 no 0.814 0 4
2 27 GLN QB 103 yes 100.0 80.9 1.235 1.527 0.292 37 22 no 0.243 0 0
2 27 GLN QE 115 no 100.0 79.6 1.759 2.209 0.450 34 18 no 0.727 0 4
2 27 GLN QG 117 yes 100.0 86.1 2.048 2.378 0.330 34 20 yes 0.909 0 11
2 29 LEU QB 141 yes 100.0 90.4 2.588 2.863 0.275 28 14 no 0.340 0 0
2 29 LEU QD 25 no 100.0 96.4 12.262 12.718 0.455 63 39 yes 1.116 1 15
2 30 GLU QB 209 no 93.3 98.0 1.951 1.991 0.041 7 3 no 0.780 0 1
2 30 GLU QG 201 yes 86.7 63.3 0.781 1.233 0.452 10 3 no 0.906 0 5
2 31 ASP QB 123 no 100.0 84.3 1.084 1.285 0.201 32 16 no 0.774 0 5
2 32 PHE QB 43 no 100.0 92.7 2.292 2.473 0.181 56 32 no 0.000 0 0
2 33 LYS QB 129 no 100.0 78.5 0.406 0.517 0.111 31 21 no 0.842 0 5
2 33 LYS QD 191 no 100.0 85.3 4.420 5.182 0.761 14 12 no 0.906 0 1
2 33 LYS QE 55 no 66.7 30.3 0.172 0.569 0.396 50 37 yes 1.545 1 3
2 33 LYS QG 89 no 100.0 96.2 0.802 0.834 0.032 42 27 no 0.243 0 0
2 34 GLU QB 165 no 100.0 88.1 1.037 1.176 0.139 23 10 no 0.408 0 0
2 34 GLU QG 169 no 73.3 61.7 0.911 1.477 0.566 22 9 yes 1.132 3 8
2 35 LEU QB 203 yes 100.0 100.0 1.156 1.156 0.000 10 4 no 0.000 0 0
2 35 LEU QD 23 no 100.0 93.1 27.288 29.307 2.019 64 23 yes 1.229 3 19
2 36 ARG QB 95 no 100.0 95.5 0.592 0.619 0.028 41 22 no 0.213 0 0
2 36 ARG QD 127 yes 93.3 65.7 1.426 2.171 0.744 31 13 yes 1.656 3 8
2 36 ARG QG 205 no 100.0 98.8 0.659 0.667 0.008 9 8 no 0.202 0 0
2 37 GLU QB 159 yes 100.0 66.9 1.182 1.766 0.584 24 14 no 0.753 0 5
2 37 GLU QG 187 no 100.0 98.7 2.303 2.334 0.030 15 13 no 0.322 0 0
2 39 HIS QB 173 no 100.0 88.8 8.992 10.126 1.134 21 14 yes 1.044 2 5
2 40 LEU QB 53 no 100.0 97.3 2.013 2.068 0.055 51 26 no 0.325 0 0
2 40 LEU QD 181 no 100.0 93.8 6.788 7.239 0.451 18 7 yes 1.221 3 7
2 41 ASN QB 121 yes 100.0 83.3 1.782 2.139 0.358 32 15 no 0.000 0 0
2 41 ASN QD 154 yes 100.0 76.9 0.317 0.411 0.095 24 10 no 0.858 0 2
2 42 GLU QB 87 yes 100.0 82.4 3.843 4.662 0.819 42 19 no 0.811 0 1
2 42 GLU QG 135 yes 100.0 52.9 0.509 0.962 0.453 28 12 no 0.301 0 0
2 43 LEU QB 167 no 100.0 92.8 3.608 3.888 0.280 23 13 no 0.523 0 1
2 43 LEU QD 9 no 100.0 81.2 20.981 25.848 4.867 90 56 yes 1.482 12 56
2 44 ASN QB 131 yes 93.3 85.8 0.407 0.474 0.067 30 13 no 0.102 0 0
2 44 ASN QD 189 yes 93.3 58.3 0.186 0.319 0.133 14 7 yes 1.096 1 3
2 45 ILE QG 119 yes 93.3 59.1 0.272 0.460 0.188 33 12 yes 1.347 1 3
2 46 MET QB 171 no 100.0 61.6 0.059 0.097 0.037 21 12 no 0.471 0 0
2 46 MET QG 143 yes 100.0 95.2 2.860 3.006 0.145 28 17 no 0.617 0 3
2 47 ASP QB 71 yes 80.0 38.1 1.192 3.133 1.941 45 29 yes 1.956 6 16
2 48 PRO QB 77 no 93.3 28.8 0.382 1.325 0.943 44 36 no 0.574 0 7
2 48 PRO QD 109 no 100.0 91.2 2.045 2.243 0.198 36 27 no 0.453 0 0
2 48 PRO QG 125 no 100.0 91.9 1.064 1.158 0.094 32 25 no 0.289 0 0
2 49 GLN QB 101 yes 100.0 98.9 3.012 3.045 0.033 38 22 no 0.177 0 0
2 49 GLN QE 57 no 93.3 25.2 0.095 0.377 0.282 50 38 yes 1.716 2 4
2 49 GLN QG 62 no 100.0 61.6 2.312 3.754 1.442 47 32 no 0.290 0 0
2 50 HIS QB 39 yes 100.0 72.7 3.336 4.590 1.255 56 30 yes 1.304 9 28
2 51 ARG QB 85 yes 93.3 62.6 1.764 2.816 1.052 43 30 no 0.753 0 6
2 51 ARG QD 61 no 100.0 83.6 3.521 4.211 0.690 47 32 no 0.851 0 10
2 51 ARG QG 65 no 100.0 73.6 3.612 4.908 1.296 45 23 yes 1.389 4 13
2 53 LYS QB 21 yes 100.0 74.3 3.014 4.058 1.044 71 48 no 0.349 0 0
2 53 LYS QD 193 no 40.0 20.4 0.029 0.143 0.114 14 13 no 0.483 0 0
2 53 LYS QE 179 yes 100.0 96.7 12.333 12.759 0.426 18 3 no 0.593 0 3
2 53 LYS QG 37 yes 100.0 81.1 0.948 1.170 0.221 58 29 no 0.392 0 0
2 54 LEU QB 67 no 100.0 76.7 0.911 1.187 0.277 45 25 no 0.155 0 0
2 54 LEU QD 3 no 100.0 89.1 21.078 23.645 2.567 100 65 yes 1.032 1 15
2 55 LEU QB 93 no 100.0 84.7 0.842 0.993 0.151 41 20 no 0.549 0 1
2 55 LEU QD 7 no 100.0 90.9 58.617 64.513 5.897 92 60 yes 1.023 1 49
2 59 GLU QB 31 no 100.0 83.4 4.118 4.937 0.818 62 41 yes 1.037 1 17
2 59 GLU QG 83 no 100.0 76.6 1.098 1.434 0.336 43 29 no 0.708 0 2
2 60 LEU QB 33 yes 100.0 84.9 2.809 3.307 0.498 62 46 no 0.304 0 0
2 60 LEU QD 5 no 100.0 87.4 101.364 116.034 14.670 92 54 yes 2.549 38 87
2 61 LEU QB 51 no 100.0 93.5 2.304 2.465 0.161 54 40 no 0.842 0 5
2 61 LEU QD 13 no 100.0 93.5 42.708 45.669 2.961 84 58 yes 0.803 0 34
2 62 LEU QB 151 yes 100.0 97.1 3.084 3.176 0.092 25 16 no 0.422 0 0
2 62 LEU QD 157 no 100.0 98.7 21.417 21.708 0.291 24 13 yes 1.059 1 6
2 63 ASP QB 75 no 93.3 80.7 5.888 7.294 1.406 44 19 no 0.658 0 3
2 64 TYR QB 45 yes 100.0 48.8 1.462 2.997 1.535 56 35 no 0.707 0 5
2 65 ASP QB 133 yes 100.0 38.9 0.715 1.837 1.121 28 10 yes 1.035 2 19
2 67 GLY QA 211 no 100.0 52.8 0.064 0.121 0.057 5 1 no 0.885 0 1
2 68 CYS QB 153 no 100.0 93.6 1.771 1.892 0.121 24 10 no 0.913 0 2
2 69 GLU QB 197 no 66.7 19.3 0.005 0.024 0.019 11 3 no 0.286 0 0
2 69 GLU QG 215 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
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