NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589674 |
2n0y   |
25540 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n0y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 215
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 19.1
_Stereo_assign_list.Deassign_count 61
_Stereo_assign_list.Deassign_percentage 28.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 66.527
_Stereo_assign_list.Total_e_high_states 453.342
_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 SER QB 152 no 70.0 71.0 0.955 1.346 0.390 6 1 yes 1.249 4 4
1 3 HIS QB 164 no 90.0 83.0 0.101 0.122 0.021 5 0 no 0.455 0 0
1 4 SER QB 149 no 70.0 1.5 0.025 1.698 1.673 6 0 yes 1.387 18 28
1 5 GLY QA 16 yes 100.0 99.3 2.732 2.753 0.021 18 1 no 0.632 0 1
1 8 ILE QG 60 no 100.0 81.1 1.366 1.685 0.319 12 3 yes 1.570 2 8
1 9 PHE QB 69 yes 100.0 99.9 0.742 0.743 0.001 11 2 no 0.075 0 0
1 9 PHE QD 155 no 100.0 100.0 3.001 3.001 0.000 6 2 no 0.000 0 0
1 9 PHE QE 201 no 100.0 99.9 6.480 6.485 0.004 3 0 no 0.103 0 0
1 10 GLU QB 88 yes 100.0 99.2 0.887 0.894 0.007 10 4 no 0.198 0 0
1 10 GLU QG 105 no 90.0 85.0 0.087 0.103 0.015 9 4 no 0.275 0 0
1 11 LYS QB 63 no 85.0 91.8 0.327 0.356 0.029 12 5 no 0.411 0 0
1 11 LYS QD 110 no 85.0 27.7 0.065 0.235 0.170 9 7 no 0.587 0 3
1 11 LYS QE 178 no 65.0 29.0 0.458 1.579 1.121 5 4 yes 1.832 5 7
1 11 LYS QG 56 no 85.0 69.2 1.864 2.694 0.830 13 10 yes 1.271 5 19
1 12 VAL QG 5 no 100.0 92.3 9.291 10.069 0.777 22 3 yes 1.477 7 10
1 13 SER QB 171 no 80.0 91.1 2.996 3.288 0.291 5 2 no 0.786 0 5
1 14 GLY QA 15 yes 100.0 99.0 1.212 1.224 0.012 18 0 no 0.149 0 0
1 15 ILE QG 19 no 100.0 91.4 1.513 1.655 0.142 17 0 no 0.344 0 0
1 16 ILE QG 38 yes 100.0 99.9 5.330 5.335 0.006 14 0 no 0.080 0 0
1 18 ILE QG 58 no 100.0 98.9 2.156 2.179 0.024 12 2 no 0.220 0 0
1 19 ASN QB 135 yes 100.0 99.6 0.951 0.955 0.004 7 2 no 0.232 0 0
1 19 ASN QD 9 no 100.0 94.5 0.550 0.582 0.032 21 10 no 0.408 0 0
1 20 GLU QB 84 no 100.0 72.4 0.039 0.055 0.015 10 3 no 0.136 0 0
1 20 GLU QG 33 no 100.0 86.3 0.099 0.115 0.016 15 3 no 0.136 0 0
1 21 ASP QB 104 no 100.0 98.7 0.409 0.414 0.005 9 4 no 0.119 0 0
1 22 VAL QG 6 no 100.0 89.6 18.840 21.021 2.181 22 8 no 0.945 0 7
1 23 SER QB 185 no 60.0 10.7 0.004 0.039 0.035 4 0 no 0.312 0 0
1 24 PRO QB 74 no 100.0 99.1 0.183 0.185 0.002 11 5 no 0.082 0 0
1 24 PRO QD 176 no 100.0 99.8 0.497 0.498 0.001 5 3 no 0.050 0 0
1 24 PRO QG 92 no 95.0 72.1 0.159 0.220 0.061 10 6 no 0.355 0 0
1 26 GLU QB 34 yes 85.0 90.5 1.806 1.995 0.189 15 4 no 0.945 0 3
1 26 GLU QG 87 no 20.0 36.6 0.200 0.546 0.346 10 4 yes 1.553 4 8
1 27 LEU QB 20 no 100.0 74.9 0.927 1.238 0.311 17 4 yes 1.456 2 5
1 27 LEU QD 3 no 100.0 97.0 9.222 9.504 0.281 25 7 yes 1.296 2 2
1 29 TRP QB 47 yes 100.0 99.9 2.178 2.180 0.002 13 0 no 0.081 0 0
1 30 ARG QB 62 no 100.0 99.6 5.073 5.093 0.020 12 4 no 0.149 0 0
1 30 ARG QD 109 yes 85.0 82.7 0.586 0.709 0.123 9 6 no 0.850 0 3
1 30 ARG QG 116 no 90.0 94.9 1.982 2.088 0.106 8 2 no 0.715 0 2
1 31 SER QB 148 no 75.0 67.3 0.475 0.706 0.231 6 0 no 0.949 0 5
1 33 ASP QB 96 no 55.0 58.4 0.831 1.422 0.592 9 0 yes 1.729 11 11
1 34 GLY QA 147 no 30.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ASP QB 184 no 100.0 53.5 0.031 0.059 0.027 4 0 no 0.249 0 0
1 36 LYS QB 175 no 60.0 16.9 0.220 1.302 1.082 5 3 yes 1.166 1 5
1 36 LYS QD 140 no 40.0 11.3 0.243 2.146 1.903 7 5 yes 1.455 16 20
1 36 LYS QE 195 no 65.0 7.8 0.034 0.434 0.400 4 4 no 0.913 0 7
1 36 LYS QG 107 no 70.0 36.8 0.245 0.666 0.420 9 5 no 0.913 0 8
1 38 HIS QB 114 no 100.0 98.0 3.361 3.428 0.067 8 1 no 0.227 0 0
1 40 VAL QG 24 no 90.0 92.6 6.810 7.356 0.546 16 2 yes 1.446 2 9
1 42 LEU QB 39 no 100.0 99.4 4.839 4.868 0.030 14 1 no 0.204 0 0
1 43 SER QB 123 no 55.0 58.1 0.585 1.006 0.421 8 4 yes 1.463 11 11
1 45 ILE QG 48 yes 100.0 99.1 4.369 4.407 0.038 13 2 no 0.159 0 0
1 46 ASP QB 26 no 100.0 39.4 1.068 2.713 1.644 16 4 yes 1.497 10 15
1 47 LYS QB 44 no 45.0 4.6 0.056 1.215 1.159 14 7 yes 1.674 10 15
1 47 LYS QD 162 no 85.0 29.2 0.009 0.029 0.021 6 4 no 0.307 0 0
1 47 LYS QE 209 no 45.0 55.3 0.178 0.321 0.143 3 3 no 0.405 0 0
1 47 LYS QG 94 no 95.0 44.9 0.061 0.136 0.075 10 10 yes 1.144 1 3
1 48 LEU QB 61 no 100.0 98.1 5.545 5.652 0.107 12 4 no 0.331 0 0
1 48 LEU QD 2 no 100.0 99.5 35.478 35.647 0.170 30 11 no 0.226 0 0
1 49 GLN QB 98 no 100.0 98.1 3.460 3.528 0.068 9 2 no 0.264 0 0
1 49 GLN QE 206 no 85.0 99.8 0.877 0.879 0.002 3 2 no 0.110 0 0
1 49 GLN QG 86 no 100.0 99.5 0.201 0.202 0.001 10 4 no 0.079 0 0
1 52 PRO QB 65 no 70.0 10.4 0.084 0.811 0.726 12 7 no 0.353 0 0
1 52 PRO QD 45 no 100.0 86.8 3.301 3.804 0.503 14 8 yes 0.713 0 20
1 52 PRO QG 18 yes 100.0 24.5 0.432 1.765 1.333 18 9 yes 1.061 2 51
1 54 SER QB 111 no 55.0 26.6 0.061 0.229 0.168 8 0 no 0.557 0 1
1 55 SER QB 32 yes 100.0 92.5 0.780 0.843 0.063 15 3 no 0.303 0 0
1 56 GLU QB 101 no 90.0 72.0 1.364 1.896 0.532 9 3 yes 1.710 2 7
1 56 GLU QG 134 no 50.0 6.5 0.045 0.684 0.640 7 2 yes 0.967 0 10
1 57 LYS QB 119 no 100.0 96.2 0.853 0.887 0.034 8 3 no 0.208 0 0
1 57 LYS QD 118 no 80.0 51.1 1.288 2.519 1.231 8 3 yes 1.464 4 22
1 57 LYS QE 174 no 50.0 52.8 0.620 1.173 0.554 5 3 yes 1.107 2 2
1 57 LYS QG 53 no 80.0 75.7 0.639 0.845 0.205 13 4 yes 1.091 1 7
1 58 MET QB 12 yes 100.0 63.8 1.025 1.607 0.582 20 5 no 0.261 0 0
1 58 MET QG 128 yes 85.0 80.9 0.842 1.041 0.198 7 0 yes 1.268 2 3
1 59 MET QB 81 no 80.0 89.2 0.260 0.292 0.032 10 2 no 0.410 0 0
1 59 MET QG 52 no 65.0 0.8 0.004 0.486 0.482 13 4 yes 1.123 1 3
1 60 LEU QB 73 yes 100.0 100.0 0.193 0.193 0.000 11 5 no 0.000 0 0
1 60 LEU QD 1 no 100.0 87.0 17.947 20.636 2.689 37 10 yes 1.221 12 14
1 61 ARG QB 80 yes 100.0 99.0 2.641 2.667 0.027 10 2 no 0.239 0 0
1 61 ARG QD 46 no 65.0 30.0 0.541 1.803 1.262 14 11 no 0.692 0 5
1 61 ARG QG 179 no 40.0 12.4 0.019 0.154 0.135 5 5 no 0.800 0 1
1 62 LEU QB 8 no 100.0 59.0 2.801 4.746 1.945 22 12 no 0.254 0 0
1 62 LEU QD 30 no 75.0 37.4 1.172 3.129 1.957 16 11 yes 1.619 8 19
1 63 ILE QG 170 no 100.0 98.2 3.143 3.200 0.057 5 2 no 0.070 0 0
1 64 GLY QA 57 no 45.0 61.3 1.029 1.678 0.649 12 2 yes 1.030 1 18
1 65 LYS QB 169 yes 100.0 99.6 1.318 1.323 0.005 5 2 no 0.107 0 0
1 65 LYS QD 103 no 55.0 70.2 0.745 1.062 0.317 9 4 no 0.735 0 5
1 65 LYS QE 85 no 85.0 65.0 0.124 0.191 0.067 10 4 no 0.611 0 1
1 65 LYS QG 36 yes 95.0 92.3 1.143 1.239 0.096 15 6 no 0.611 0 1
1 66 VAL QG 215 no 85.0 76.7 0.002 0.003 0.001 1 0 no 0.147 0 0
1 67 ASP QB 77 no 35.0 17.2 0.005 0.026 0.022 10 0 no 0.277 0 0
1 68 GLU QB 133 no 65.0 31.4 0.089 0.284 0.195 7 2 no 0.693 0 7
1 68 GLU QG 115 no 65.0 11.4 0.037 0.320 0.283 8 2 no 0.848 0 9
1 69 SER QB 183 no 70.0 18.8 0.039 0.207 0.169 4 0 no 0.705 0 3
1 70 LYS QB 157 no 40.0 0.2 0.001 0.373 0.372 6 3 yes 0.841 0 12
1 70 LYS QD 168 no 60.0 42.0 0.404 0.962 0.558 5 2 yes 0.585 0 12
1 70 LYS QE 208 no 50.0 12.5 0.028 0.224 0.196 3 3 no 0.550 0 2
1 70 LYS QG 139 no 60.0 37.7 0.044 0.116 0.072 7 4 no 0.550 0 2
1 71 LYS QB 93 no 60.0 42.8 0.363 0.848 0.485 10 7 yes 1.000 0 12
1 71 LYS QD 194 no 95.0 85.3 1.829 2.144 0.314 4 3 no 0.708 0 10
1 71 LYS QE 207 no 60.0 37.0 0.147 0.398 0.251 3 3 no 0.708 0 10
1 71 LYS QG 91 no 95.0 81.1 0.289 0.356 0.067 10 5 no 0.671 0 1
1 72 ARG QB 54 no 90.0 88.1 5.654 6.421 0.766 13 7 yes 1.438 5 5
1 72 ARG QD 177 no 50.0 26.9 0.021 0.076 0.056 5 4 no 0.358 0 0
1 72 ARG QG 51 yes 95.0 81.2 0.622 0.766 0.144 13 4 no 0.695 0 1
1 73 LYS QB 72 no 30.0 8.1 0.030 0.367 0.337 11 5 yes 1.039 1 9
1 73 LYS QD 137 no 75.0 47.8 0.510 1.068 0.558 7 3 no 0.962 0 14
1 73 LYS QE 193 no 50.0 20.1 0.353 1.754 1.401 4 3 yes 1.956 10 19
1 73 LYS QG 50 no 80.0 36.7 0.204 0.557 0.352 13 4 yes 1.280 4 4
1 74 ASP QB 41 no 75.0 24.5 0.106 0.432 0.327 14 4 yes 1.369 2 4
1 75 ASN QB 102 no 50.0 3.7 0.005 0.133 0.128 9 4 no 0.634 0 6
1 75 ASN QD 161 no 30.0 91.3 0.021 0.023 0.002 6 4 no 0.120 0 0
1 76 GLU QB 97 no 55.0 69.0 0.277 0.402 0.125 9 2 no 0.519 0 9
1 76 GLU QG 191 no 80.0 71.1 1.039 1.460 0.422 4 2 yes 1.075 1 7
1 77 GLY QA 83 no 100.0 98.2 2.396 2.441 0.045 10 3 no 0.497 0 0
1 78 ASN QB 40 no 55.0 12.4 0.175 1.413 1.238 14 4 yes 1.694 9 11
1 78 ASN QD 4 yes 75.0 59.6 1.153 1.936 0.783 23 10 yes 1.228 8 17
1 79 GLU QB 213 no 100.0 92.2 0.473 0.513 0.040 2 1 no 0.264 0 0
1 79 GLU QG 166 no 100.0 94.2 0.493 0.524 0.031 5 1 no 0.229 0 0
1 80 VAL QG 79 no 100.0 100.0 11.623 11.624 0.001 10 2 no 0.078 0 0
1 82 PRO QB 122 no 60.0 87.0 1.070 1.230 0.160 8 4 no 0.454 0 0
1 82 PRO QD 29 yes 100.0 88.3 3.076 3.483 0.407 16 7 yes 1.830 2 2
1 82 PRO QG 66 no 100.0 86.8 2.444 2.816 0.372 12 8 no 0.339 0 0
1 83 LYS QB 190 no 55.0 28.3 0.300 1.060 0.761 4 2 no 0.878 0 8
1 83 LYS QG 205 no 35.0 13.8 0.078 0.563 0.485 3 2 no 0.631 0 8
1 84 PRO QB 70 yes 100.0 99.8 3.142 3.150 0.007 11 3 no 0.120 0 0
1 84 PRO QD 28 yes 100.0 59.4 1.508 2.540 1.032 16 7 yes 1.316 3 25
1 84 PRO QG 167 no 100.0 99.8 3.504 3.509 0.005 5 2 no 0.118 0 0
1 85 GLN QB 160 no 35.0 41.0 0.029 0.071 0.042 6 4 no 0.533 0 5
1 85 GLN QE 132 no 85.0 36.1 0.065 0.181 0.116 7 2 no 0.908 0 3
1 85 GLN QG 159 no 75.0 44.6 0.190 0.427 0.236 6 4 no 0.799 0 10
1 86 ARG QB 82 no 60.0 58.8 1.281 2.180 0.899 10 3 yes 1.965 12 13
1 86 ARG QD 90 no 70.0 83.7 1.874 2.241 0.366 10 5 yes 1.679 1 7
1 86 ARG QG 151 no 75.0 88.1 0.432 0.490 0.058 6 1 no 0.108 0 0
1 87 HIS QB 27 yes 100.0 88.9 0.254 0.286 0.032 16 6 no 0.254 0 0
1 88 MET QB 124 yes 85.0 81.7 1.387 1.698 0.311 8 5 no 0.528 0 1
1 88 MET QG 49 no 85.0 14.3 0.046 0.324 0.278 13 4 yes 0.594 0 36
1 89 PHE QB 204 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 89 PHE QD 130 no 100.0 99.0 1.216 1.228 0.013 7 1 no 0.202 0 0
1 89 PHE QE 121 no 100.0 99.9 12.951 12.968 0.018 8 4 no 0.156 0 0
1 90 SER QB 23 no 85.0 40.4 0.306 0.758 0.452 16 2 yes 1.621 1 9
1 91 PHE QB 13 yes 100.0 99.8 4.120 4.130 0.009 19 5 no 0.154 0 0
1 91 PHE QD 182 yes 100.0 99.5 3.740 3.759 0.019 4 0 no 0.235 0 0
1 91 PHE QE 113 yes 100.0 98.9 8.771 8.869 0.098 8 1 no 0.465 0 0
1 92 ASN QB 138 no 95.0 91.3 0.570 0.624 0.054 7 4 no 0.716 0 1
1 92 ASN QD 106 no 75.0 27.6 0.041 0.150 0.108 9 5 yes 1.134 1 1
1 93 ASN QB 11 no 100.0 97.0 0.296 0.305 0.009 20 4 no 0.145 0 0
1 93 ASN QD 25 no 70.0 70.2 0.259 0.369 0.110 16 4 yes 0.818 0 14
1 94 ARG QB 64 no 80.0 74.4 0.578 0.777 0.199 12 6 no 0.811 0 8
1 94 ARG QD 55 no 80.0 35.0 0.126 0.359 0.233 13 8 no 0.827 0 9
1 94 ARG QG 108 no 80.0 80.8 2.033 2.515 0.482 9 6 yes 1.553 4 4
1 97 MET QB 59 yes 100.0 99.1 5.276 5.322 0.046 12 3 no 0.301 0 0
1 97 MET QG 10 no 100.0 94.5 9.548 10.104 0.556 20 3 no 0.193 0 0
1 98 ASP QB 68 no 100.0 98.6 5.584 5.665 0.080 11 2 no 0.775 0 3
1 99 ASN QB 35 yes 85.0 78.6 1.032 1.313 0.280 15 5 yes 1.036 1 9
1 99 ASN QD 14 yes 85.0 71.0 0.410 0.577 0.168 19 6 no 0.775 0 4
1 100 ILE QG 78 no 95.0 98.8 2.001 2.026 0.025 10 1 no 0.632 0 1
1 101 LYS QB 17 no 70.0 58.9 2.490 4.231 1.741 18 9 yes 1.943 21 36
1 101 LYS QD 173 yes 85.0 69.8 0.170 0.244 0.074 5 3 no 0.712 0 3
1 101 LYS QE 156 no 70.0 52.5 1.405 2.674 1.269 6 3 yes 1.122 2 12
1 101 LYS QG 76 no 30.0 75.4 0.364 0.483 0.119 11 6 no 0.446 0 0
1 102 MET QB 131 no 100.0 98.4 1.346 1.367 0.022 7 2 no 0.361 0 0
1 102 MET QG 42 no 75.0 46.1 1.217 2.642 1.425 14 5 yes 1.733 11 12
1 104 LEU QB 21 yes 100.0 82.0 9.491 11.574 2.083 17 7 yes 1.306 3 20
1 104 LEU QD 7 no 100.0 96.3 10.210 10.604 0.394 22 10 no 0.660 0 3
1 105 GLN QB 43 no 100.0 98.6 2.979 3.021 0.041 14 6 no 0.430 0 0
1 105 GLN QE 31 yes 100.0 86.5 1.573 1.819 0.246 16 13 no 0.083 0 0
1 105 GLN QG 37 no 80.0 95.9 1.598 1.665 0.068 15 8 no 0.430 0 0
1 106 GLN QB 100 no 100.0 63.7 0.177 0.278 0.101 9 3 no 0.301 0 0
1 106 GLN QE 141 yes 100.0 98.5 0.333 0.339 0.005 7 6 no 0.025 0 0
1 106 GLN QG 71 no 100.0 100.0 4.431 4.432 0.001 11 5 no 0.055 0 0
1 107 ILE QG 95 no 100.0 97.4 1.558 1.600 0.042 9 0 no 0.240 0 0
1 108 ILE QG 22 no 100.0 98.8 3.653 3.696 0.043 16 1 no 0.208 0 0
1 109 SER QB 200 no 60.0 76.2 0.393 0.516 0.123 3 0 no 0.622 0 7
1 110 ARG QB 89 no 60.0 45.3 0.351 0.774 0.423 10 5 yes 0.746 0 20
1 110 ARG QD 75 no 40.0 11.4 0.008 0.069 0.061 11 6 no 0.256 0 0
1 110 ARG QG 117 no 55.0 7.5 0.084 1.126 1.041 8 3 no 0.879 0 16
1 111 TYR QB 67 no 100.0 95.7 0.285 0.298 0.013 11 0 no 0.143 0 0
1 111 TYR QD 127 yes 100.0 99.4 4.635 4.663 0.027 7 0 no 0.229 0 0
1 111 TYR QE 126 yes 100.0 100.0 15.076 15.076 0.000 7 0 no 0.066 0 0
1 112 LYS QB 136 no 100.0 93.7 3.661 3.907 0.246 7 3 no 0.985 0 2
1 112 LYS QD 99 no 90.0 87.6 2.981 3.402 0.421 9 3 yes 1.468 3 6
1 112 LYS QE 172 no 60.0 33.9 0.198 0.583 0.386 5 3 yes 1.088 2 8
1 112 LYS QG 129 no 100.0 98.0 2.867 2.926 0.059 7 1 no 0.937 0 1
1 113 ASP QB 125 yes 95.0 93.1 0.372 0.400 0.028 7 0 no 0.453 0 0
1 115 ASP QB 146 yes 100.0 99.9 0.138 0.138 0.000 6 0 no 0.050 0 0
2 3 GLY QA 214 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 GLY QA 199 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 5 TYR QB 145 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 6 ASP QB 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 7 VAL QG 198 no 40.0 41.5 0.002 0.005 0.003 3 0 no 0.118 0 0
2 8 GLU QB 189 no 85.0 94.2 0.090 0.096 0.006 4 2 no 0.333 0 0
2 8 GLU QG 154 no 85.0 67.8 0.132 0.194 0.062 6 2 no 0.856 0 2
2 9 MET QB 158 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 9 MET QG 120 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 10 GLU QB 112 no 80.0 58.2 0.567 0.975 0.408 8 1 yes 1.627 3 4
2 10 GLU QG 203 no 45.0 3.5 0.003 0.099 0.095 3 1 no 0.759 0 1
2 11 SER QB 197 no 70.0 24.8 0.030 0.120 0.090 3 0 no 0.680 0 3
2 12 GLU QB 196 no 70.0 49.4 0.002 0.005 0.002 3 0 no 0.092 0 0
2 12 GLU QG 212 no 70.0 40.2 0.036 0.089 0.053 2 0 no 0.866 0 1
2 13 GLU QB 153 no 45.0 24.1 0.051 0.212 0.161 6 2 no 0.708 0 8
2 13 GLU QG 188 no 40.0 10.4 0.021 0.206 0.185 4 2 no 0.708 0 8
2 14 GLU QB 150 no 90.0 86.1 0.035 0.041 0.006 6 1 no 0.214 0 0
2 14 GLU QG 165 no 70.0 27.3 0.041 0.150 0.109 5 1 no 0.791 0 5
2 15 SER QB 143 no 90.0 66.2 0.092 0.139 0.047 6 0 no 0.664 0 5
2 16 ASP QB 163 no 50.0 34.6 0.040 0.116 0.076 5 0 no 0.657 0 3
2 17 ASP QB 181 no 40.0 18.2 0.010 0.054 0.044 4 0 no 0.625 0 2
2 18 ASP QB 142 no 50.0 16.4 0.014 0.084 0.070 6 0 no 0.795 0 2
2 19 GLY QA 180 no 85.0 88.4 1.071 1.211 0.140 4 0 no 0.955 0 4
2 20 PHE QB 211 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 PHE QD 210 yes 95.0 95.7 2.215 2.315 0.100 2 0 yes 1.399 1 1
2 21 VAL QG 202 no 100.0 99.7 0.802 0.804 0.002 3 1 no 0.216 0 0
2 22 GLU QB 187 no 65.0 65.4 0.001 0.001 0.000 4 2 no 0.050 0 0
2 22 GLU QG 192 no 75.0 52.6 0.496 0.944 0.447 4 3 yes 1.341 1 1
2 24 ASP QB 186 yes 75.0 46.0 0.368 0.801 0.433 4 1 yes 1.584 5 5
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