NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
446086 |
2kl2   |
16380 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kl2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 60
_Stereo_assign_list.Swap_percentage 28.3
_Stereo_assign_list.Deassign_count 64
_Stereo_assign_list.Deassign_percentage 30.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 248.706
_Stereo_assign_list.Total_e_high_states 611.914
_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 3 HIS QB 125 no 100.0 97.4 0.827 0.849 0.022 9 4 no 0.093 0 0
1 4 ILE QG 45 no 90.0 97.0 0.546 0.563 0.017 16 6 no 0.420 0 0
1 5 PHE QB 94 no 55.0 60.6 0.795 1.311 0.516 11 8 no 0.782 0 1
1 6 VAL QG 12 no 50.0 33.7 1.221 3.627 2.406 27 6 yes 2.089 14 49
1 8 GLY QA 123 no 50.0 8.8 0.075 0.852 0.777 9 3 no 0.090 0 0
1 10 LEU QB 140 no 65.0 14.9 0.123 0.824 0.701 8 4 no 0.089 0 0
1 10 LEU QD 11 no 75.0 60.4 10.807 17.877 7.071 29 9 yes 2.276 43 55
1 11 LYS QB 151 yes 90.0 51.8 0.459 0.886 0.427 7 2 no 0.224 0 0
1 11 LYS QG 168 no 60.0 20.8 0.264 1.268 1.004 6 3 yes 1.410 3 5
1 12 ARG QB 150 yes 75.0 84.9 0.408 0.481 0.073 7 2 no 0.810 0 2
1 12 ARG QD 176 no 20.0 47.8 0.004 0.008 0.004 5 2 no 0.114 0 0
1 12 ARG QG 197 no 60.0 26.1 0.012 0.045 0.033 3 0 no 0.796 0 1
1 13 GLY QA 206 no 50.0 7.2 0.007 0.101 0.094 2 1 no 0.982 0 2
1 14 GLN QB 111 no 95.0 98.7 0.063 0.064 0.001 10 6 no 0.793 0 2
1 14 GLN QE 149 yes 80.0 80.0 0.411 0.513 0.103 7 2 no 0.982 0 3
1 14 GLN QG 136 no 95.0 97.8 0.430 0.439 0.009 8 3 no 0.285 0 0
1 15 PRO QB 200 yes 100.0 99.6 2.469 2.478 0.010 3 1 no 0.103 0 0
1 15 PRO QD 91 no 100.0 99.6 2.155 2.163 0.008 11 5 no 0.102 0 0
1 15 PRO QG 155 yes 85.0 95.1 0.307 0.323 0.016 7 3 no 0.336 0 0
1 16 ASN QB 66 yes 95.0 95.9 2.748 2.865 0.117 13 5 no 0.316 0 0
1 16 ASN QD 44 yes 100.0 79.9 2.176 2.723 0.547 16 5 no 0.420 0 0
1 17 HIS QB 143 no 95.0 97.4 0.574 0.590 0.015 7 0 no 0.516 0 1
1 18 LYS QB 192 yes 95.0 90.5 0.357 0.395 0.038 4 2 no 0.000 0 0
1 18 LYS QD 166 no 80.0 79.3 0.904 1.139 0.235 6 2 yes 1.068 1 2
1 18 LYS QE 189 no 35.0 6.6 0.014 0.212 0.198 4 1 yes 1.124 1 3
1 19 VAL QG 20 no 95.0 90.9 6.832 7.512 0.680 22 5 yes 2.120 5 9
1 20 MET QB 127 yes 90.0 90.5 1.099 1.214 0.116 8 0 yes 1.174 1 2
1 20 MET QG 29 no 85.0 56.4 1.865 3.304 1.439 18 5 yes 1.504 3 6
1 21 LEU QB 148 yes 90.0 89.8 0.419 0.466 0.048 7 2 no 0.674 0 2
1 21 LEU QD 35 no 90.0 95.2 9.426 9.899 0.472 17 5 no 0.965 0 6
1 22 ASP QB 129 no 70.0 40.7 0.476 1.169 0.694 8 1 yes 1.642 4 10
1 23 HIS QB 133 no 100.0 19.8 1.471 7.412 5.941 8 2 no 0.081 0 0
1 24 SER QB 188 no 85.0 91.5 1.123 1.227 0.104 4 1 no 0.097 0 0
1 25 HIS QB 88 no 100.0 99.8 1.576 1.578 0.002 11 3 no 0.108 0 0
1 26 GLY QA 31 yes 100.0 45.8 0.902 1.968 1.066 18 8 yes 1.182 1 1
1 27 LEU QB 60 yes 95.0 78.4 1.645 2.098 0.453 14 5 yes 1.511 1 1
1 27 LEU QD 13 no 60.0 36.8 3.620 9.839 6.219 26 7 yes 2.503 43 68
1 30 PHE QB 114 no 100.0 99.9 0.776 0.777 0.001 9 0 no 0.075 0 0
1 31 ARG QB 83 yes 100.0 99.5 0.345 0.347 0.002 11 0 no 0.088 0 0
1 31 ARG QD 100 no 100.0 79.8 5.608 7.024 1.416 10 2 no 0.086 0 0
1 31 ARG QG 159 no 75.0 52.1 0.916 1.759 0.843 6 1 yes 1.667 6 12
1 32 GLY QA 52 yes 95.0 88.9 1.086 1.221 0.136 15 3 no 0.815 0 4
1 33 ARG QB 108 no 45.0 30.7 0.196 0.637 0.441 10 4 yes 0.786 0 16
1 33 ARG QD 141 no 50.0 29.3 0.241 0.822 0.581 8 5 no 0.780 0 3
1 33 ARG QG 187 no 50.0 42.9 0.198 0.463 0.265 4 1 no 0.853 0 9
1 34 GLY QA 24 yes 100.0 69.1 3.112 4.503 1.391 21 10 no 0.089 0 0
1 35 CYS QB 28 no 75.0 11.1 0.509 4.572 4.064 19 7 yes 1.742 9 29
1 38 GLU QB 113 yes 100.0 98.8 0.815 0.825 0.010 9 0 no 0.135 0 0
1 38 GLU QG 85 no 80.0 61.6 0.975 1.582 0.608 11 2 yes 1.474 4 12
1 39 SER QB 26 yes 95.0 95.6 3.643 3.811 0.168 19 2 yes 1.399 1 2
1 40 PHE QB 39 yes 100.0 67.6 1.128 1.670 0.542 17 10 no 0.099 0 0
1 41 PRO QB 110 yes 100.0 80.5 4.336 5.384 1.048 10 5 no 0.089 0 0
1 41 PRO QD 19 yes 100.0 96.5 2.032 2.104 0.073 24 12 no 0.079 0 0
1 41 PRO QG 178 no 30.0 18.0 0.077 0.428 0.351 5 3 no 0.233 0 0
1 42 LEU QB 61 no 55.0 3.1 0.054 1.729 1.675 14 6 no 0.325 0 0
1 42 LEU QD 7 no 55.0 26.2 5.713 21.777 16.063 35 13 yes 2.510 127 178
1 43 VAL QG 4 yes 85.0 90.9 33.004 36.305 3.302 38 14 yes 2.082 20 40
1 44 ILE QG 97 yes 95.0 94.8 0.883 0.931 0.048 10 1 no 0.913 0 1
1 46 GLY QA 96 no 100.0 99.5 2.134 2.144 0.010 10 0 no 0.088 0 0
1 47 GLU QB 142 no 100.0 99.8 1.213 1.215 0.003 7 0 no 0.079 0 0
1 48 HIS QB 43 no 65.0 24.5 0.224 0.911 0.688 16 5 yes 1.293 4 15
1 49 ASN QB 105 yes 100.0 94.6 1.223 1.292 0.069 10 3 no 0.095 0 0
1 49 ASN QD 78 no 85.0 92.0 0.260 0.282 0.023 12 6 no 0.556 0 1
1 50 ILE QG 34 no 100.0 98.8 0.330 0.334 0.004 17 4 no 0.096 0 0
1 51 PRO QB 177 no 60.0 37.2 0.018 0.047 0.030 5 3 no 0.913 0 1
1 52 TRP QB 87 yes 100.0 87.8 3.060 3.483 0.424 11 3 no 0.093 0 0
1 53 LEU QB 86 yes 100.0 99.8 2.568 2.573 0.005 11 3 no 0.075 0 0
1 53 LEU QD 5 no 45.0 19.6 2.603 13.286 10.683 37 16 yes 2.971 89 142
1 54 LEU QB 68 no 100.0 79.1 2.228 2.815 0.587 13 6 no 0.096 0 0
1 54 LEU QD 2 no 50.0 13.5 3.379 25.039 21.659 57 26 yes 2.866 134 201
1 55 TYR QB 50 no 100.0 98.5 0.386 0.392 0.006 15 0 no 0.076 0 0
1 56 LEU QB 49 no 60.0 18.5 0.374 2.018 1.644 16 11 no 0.669 0 3
1 56 LEU QD 22 no 45.0 0.8 0.077 9.817 9.740 22 16 yes 3.741 36 50
1 57 PRO QB 199 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 57 PRO QD 54 yes 100.0 99.5 1.802 1.811 0.009 15 5 no 0.092 0 0
1 57 PRO QG 182 yes 100.0 99.8 0.771 0.772 0.001 4 0 no 0.094 0 0
1 58 GLY QA 104 no 75.0 8.7 0.033 0.384 0.351 10 3 no 0.087 0 0
1 59 LYS QB 212 no 30.0 94.4 0.031 0.033 0.002 1 0 no 0.181 0 0
1 59 LYS QD 171 no 55.0 50.9 0.204 0.400 0.197 5 0 no 0.984 0 4
1 59 LYS QE 112 no 75.0 3.5 0.008 0.221 0.213 10 7 no 0.056 0 0
1 59 LYS QG 67 yes 85.0 80.8 0.428 0.530 0.102 13 6 no 0.645 0 2
1 60 GLY QA 70 no 100.0 98.3 1.381 1.405 0.024 12 1 no 0.077 0 0
1 61 HIS QB 77 no 100.0 90.4 0.660 0.731 0.070 12 6 no 0.368 0 0
1 62 CYS QB 63 no 85.0 66.2 0.748 1.130 0.381 13 3 no 0.861 0 5
1 63 VAL QG 6 no 90.0 87.4 16.899 19.335 2.436 36 12 yes 1.986 16 28
1 65 GLY QA 154 yes 100.0 82.1 0.674 0.821 0.147 7 3 no 0.308 0 0
1 66 GLU QB 175 yes 80.0 76.7 0.739 0.964 0.225 5 2 no 0.980 0 1
1 67 ILE QG 33 no 60.0 94.1 0.078 0.083 0.005 17 2 no 0.207 0 0
1 68 TYR QB 42 no 100.0 99.5 1.095 1.101 0.005 16 4 no 0.094 0 0
1 69 GLU QB 82 yes 100.0 100.0 0.977 0.977 0.000 11 0 no 0.068 0 0
1 69 GLU QG 69 yes 85.0 81.9 0.522 0.637 0.115 12 1 no 0.938 0 4
1 70 VAL QG 8 no 100.0 100.0 16.716 16.716 0.000 34 7 no 0.068 0 0
1 71 ASP QB 57 no 60.0 23.5 1.111 4.718 3.607 15 7 yes 2.445 10 31
1 72 GLU QB 147 no 100.0 92.6 2.519 2.719 0.200 7 2 no 0.096 0 0
1 72 GLU QG 139 no 50.0 24.0 1.242 5.172 3.930 8 4 yes 1.058 2 26
1 73 GLN QB 165 yes 95.0 98.7 2.823 2.859 0.036 6 2 no 0.774 0 1
1 73 GLN QE 207 no 90.0 98.9 0.632 0.639 0.007 2 2 no 0.201 0 0
1 73 GLN QG 193 yes 100.0 99.0 0.239 0.242 0.002 4 3 no 0.103 0 0
1 74 MET QB 51 no 100.0 95.9 0.378 0.394 0.016 15 3 no 0.107 0 0
1 74 MET QG 74 no 95.0 92.4 0.679 0.735 0.056 12 4 no 0.088 0 0
1 75 LEU QB 121 yes 80.0 94.5 0.136 0.144 0.008 9 2 no 0.194 0 0
1 75 LEU QD 15 no 55.0 17.9 1.818 10.156 8.339 26 10 yes 3.755 72 91
1 76 ARG QB 124 no 100.0 99.3 0.827 0.833 0.006 9 4 no 0.201 0 0
1 76 ARG QD 172 no 50.0 0.9 0.002 0.171 0.170 5 1 yes 1.197 2 2
1 76 ARG QG 120 no 90.0 90.7 1.380 1.522 0.142 9 2 yes 1.484 1 1
1 77 PHE QB 65 no 100.0 99.4 0.508 0.512 0.003 13 5 no 0.075 0 0
1 78 LEU QB 56 no 100.0 61.3 3.140 5.124 1.984 15 6 no 0.055 0 0
1 78 LEU QD 17 no 55.0 12.4 1.640 13.210 11.570 24 9 yes 2.568 72 104
1 79 ASP QB 115 yes 100.0 99.7 1.581 1.586 0.004 9 1 no 0.089 0 0
1 80 ASP QB 156 yes 100.0 99.6 1.431 1.437 0.006 6 0 no 0.093 0 0
1 81 PHE QB 119 no 85.0 16.8 0.581 3.453 2.872 9 2 no 0.087 0 0
1 82 GLU QB 164 no 80.0 87.7 0.753 0.859 0.106 6 2 no 0.790 0 4
1 82 GLU QG 181 yes 95.0 97.7 0.366 0.374 0.009 4 0 no 0.325 0 0
1 83 ASP QB 36 no 75.0 71.3 1.622 2.274 0.652 17 6 no 0.749 0 13
1 84 CYS QB 81 no 45.0 9.4 0.007 0.071 0.065 11 0 no 0.496 0 0
1 85 PRO QB 186 no 55.0 33.7 0.010 0.031 0.020 4 1 no 0.457 0 0
1 85 PRO QD 205 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 85 PRO QG 196 yes 100.0 100.0 0.671 0.671 0.000 3 0 no 0.000 0 0
1 86 SER QB 90 no 50.0 35.9 0.863 2.402 1.539 11 5 yes 1.101 2 14
1 87 MET QB 23 no 100.0 74.6 4.736 6.345 1.609 21 6 yes 1.740 11 22
1 87 MET QG 75 yes 95.0 75.7 1.004 1.326 0.322 12 5 yes 1.236 2 7
1 88 TYR QB 107 no 100.0 98.6 0.750 0.761 0.011 10 4 no 0.302 0 0
1 89 GLN QB 174 no 80.0 97.1 0.031 0.032 0.001 5 2 no 0.417 0 0
1 89 GLN QE 27 no 95.0 95.3 0.389 0.408 0.019 19 3 no 0.498 0 0
1 89 GLN QG 71 no 75.0 80.3 0.147 0.183 0.036 12 2 no 0.479 0 0
1 90 ARG QB 80 no 65.0 87.6 0.034 0.039 0.005 11 0 no 0.223 0 0
1 90 ARG QD 118 no 100.0 99.4 2.993 3.012 0.019 9 2 no 0.086 0 0
1 90 ARG QG 58 no 85.0 90.2 0.070 0.077 0.008 14 4 no 0.094 0 0
1 93 LEU QB 38 yes 100.0 83.0 3.989 4.805 0.817 17 7 no 0.131 0 0
1 93 LEU QD 14 no 55.0 14.4 0.857 5.958 5.101 26 10 yes 2.115 43 84
1 94 GLN QB 198 no 100.0 99.3 0.127 0.128 0.001 3 1 no 0.084 0 0
1 94 GLN QE 55 no 100.0 95.2 0.625 0.657 0.031 15 6 no 0.108 0 0
1 94 GLN QG 135 yes 100.0 99.4 4.068 4.092 0.023 8 3 no 0.065 0 0
1 95 VAL QG 1 no 80.0 77.8 27.447 35.270 7.823 57 17 yes 2.288 56 83
1 96 GLN QB 37 yes 100.0 85.8 3.037 3.540 0.503 17 7 no 0.167 0 0
1 96 GLN QE 92 no 100.0 34.6 2.335 6.742 4.407 11 7 yes 1.115 1 1
1 96 GLN QG 30 yes 80.0 17.1 0.746 4.365 3.619 18 6 no 0.390 0 0
1 97 VAL QG 3 no 50.0 16.2 2.551 15.752 13.201 39 10 yes 2.616 90 172
1 98 LEU QB 46 no 100.0 96.6 6.693 6.928 0.235 16 7 yes 1.473 2 3
1 98 LEU QD 21 no 65.0 24.7 2.889 11.709 8.820 22 11 yes 2.578 73 100
1 99 GLU QB 103 no 35.0 3.2 0.006 0.199 0.192 10 3 yes 1.546 1 4
1 99 GLU QG 128 no 45.0 25.9 0.014 0.054 0.040 8 1 no 0.410 0 0
1 100 TRP QB 62 yes 100.0 73.3 2.087 2.848 0.761 13 3 no 0.099 0 0
1 101 GLU QB 99 no 100.0 99.3 0.783 0.789 0.005 10 2 no 0.399 0 0
1 101 GLU QG 117 yes 75.0 33.9 0.422 1.247 0.825 9 2 yes 1.359 8 13
1 102 GLY QA 122 yes 95.0 86.7 1.482 1.710 0.228 9 3 yes 1.262 1 5
1 103 ASP QB 153 no 90.0 90.7 2.503 2.761 0.258 7 3 no 0.994 0 3
1 104 GLY QA 89 yes 100.0 95.2 1.103 1.158 0.055 11 4 no 0.705 0 1
1 105 ASP QB 106 yes 100.0 99.6 0.526 0.528 0.002 10 4 no 0.134 0 0
1 106 PRO QB 201 no 70.0 0.4 0.006 1.464 1.458 3 2 no 0.835 0 5
1 106 PRO QD 59 no 100.0 99.8 0.957 0.959 0.002 14 5 no 0.080 0 0
1 106 PRO QG 102 no 100.0 93.7 0.940 1.003 0.063 10 3 no 0.072 0 0
1 107 GLY QA 170 yes 100.0 99.4 0.149 0.150 0.001 5 0 no 0.084 0 0
1 108 ASP QB 163 no 55.0 62.2 1.732 2.785 1.052 6 2 yes 1.395 24 43
1 109 SER QB 18 yes 85.0 48.7 5.314 10.916 5.602 24 11 yes 1.697 17 24
1 110 VAL QG 10 no 55.0 21.7 1.938 8.923 6.985 31 10 yes 2.564 43 57
1 111 GLN QB 211 no 20.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 111 GLN QE 195 yes 100.0 99.7 1.020 1.023 0.003 3 0 no 0.091 0 0
1 111 GLN QG 126 no 70.0 70.6 1.092 1.547 0.455 8 0 yes 1.617 4 5
1 112 CYS QB 32 no 60.0 5.0 0.164 3.288 3.124 18 9 no 0.749 0 10
1 113 PHE QB 47 no 80.0 69.9 0.090 0.129 0.039 16 9 no 0.102 0 0
1 114 VAL QG 41 no 90.0 53.8 2.711 5.037 2.325 16 4 yes 2.444 2 8
1 115 TYR QB 146 no 100.0 93.2 0.007 0.007 0.000 7 2 no 0.199 0 0
1 120 TYR QB 76 yes 80.0 53.0 0.169 0.319 0.150 12 6 no 0.083 0 0
1 122 PRO QB 185 no 100.0 41.3 1.077 2.609 1.532 4 1 no 0.087 0 0
1 122 PRO QD 210 no 100.0 100.0 0.060 0.060 0.000 1 0 no 0.000 0 0
1 122 PRO QG 204 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.365 0 0
1 123 GLU QB 116 no 100.0 99.5 1.168 1.175 0.006 9 2 no 0.106 0 0
1 123 GLU QG 84 no 95.0 99.0 2.680 2.706 0.027 11 2 no 0.669 0 1
1 124 TRP QB 16 no 100.0 73.1 2.126 2.908 0.782 26 15 no 0.088 0 0
1 125 LEU QB 53 no 100.0 64.5 3.098 4.806 1.708 15 5 no 0.102 0 0
1 125 LEU QD 25 no 55.0 7.0 0.661 9.489 8.828 21 11 yes 2.241 35 49
1 126 PHE QB 162 yes 95.0 47.2 0.138 0.293 0.155 6 2 yes 1.017 1 1
1 127 LEU QB 48 yes 95.0 89.8 1.403 1.562 0.159 16 10 no 0.875 0 2
1 127 LEU QD 9 no 75.0 83.4 10.697 12.831 2.135 34 14 yes 2.354 13 33
1 128 PRO QB 194 no 100.0 100.0 0.292 0.292 0.000 3 0 no 0.000 0 0
1 128 PRO QD 93 no 95.0 31.3 0.083 0.266 0.183 11 8 no 0.460 0 0
1 128 PRO QG 161 no 60.0 8.7 0.022 0.247 0.226 6 2 no 0.068 0 0
1 129 TYR QB 40 yes 100.0 72.8 1.299 1.785 0.486 16 2 no 0.092 0 0
1 130 HIS QB 98 no 100.0 36.3 1.122 3.089 1.966 10 2 no 0.077 0 0
1 131 GLU QB 132 yes 100.0 99.6 2.006 2.015 0.008 8 2 no 0.095 0 0
1 131 GLU QG 101 no 95.0 97.4 3.310 3.399 0.089 10 3 yes 1.210 1 1
1 132 SER QB 95 no 70.0 68.2 0.076 0.111 0.035 10 0 no 0.417 0 0
1 133 TYR QB 79 no 45.0 13.3 0.130 0.972 0.842 12 7 yes 1.813 7 8
1 134 ASP QB 145 no 70.0 45.0 0.400 0.889 0.489 7 2 yes 1.359 3 14
1 135 SER QB 131 no 70.0 51.8 0.831 1.605 0.774 8 2 yes 1.835 11 28
1 136 GLU QB 180 yes 90.0 73.3 0.238 0.325 0.087 4 0 yes 1.055 1 2
1 136 GLU QG 160 no 45.0 56.6 0.383 0.677 0.294 6 2 no 0.383 0 0
1 137 GLY QA 138 no 60.0 22.2 0.069 0.310 0.241 8 4 yes 1.352 2 5
1 138 PRO QD 209 no 90.0 100.0 0.958 0.958 0.000 1 0 no 0.043 0 0
1 138 PRO QG 191 no 100.0 98.0 0.254 0.260 0.005 4 2 no 0.000 0 0
1 139 HIS QB 158 no 85.0 77.8 0.476 0.612 0.136 6 1 no 0.599 0 2
1 140 GLY QA 208 no 40.0 98.5 0.047 0.047 0.001 1 0 no 0.077 0 0
1 141 LEU QB 73 no 100.0 99.7 2.689 2.698 0.009 12 4 no 0.113 0 0
1 141 LEU QD 64 no 90.0 83.1 6.565 7.901 1.336 13 4 yes 1.766 4 8
1 142 ARG QB 203 no 100.0 99.9 0.694 0.695 0.000 2 0 no 0.069 0 0
1 142 ARG QD 184 no 55.0 50.0 0.190 0.380 0.190 4 1 no 0.889 0 3
1 142 ARG QG 183 no 45.0 42.6 0.240 0.564 0.324 4 1 yes 1.115 1 15
1 143 TYR QB 144 no 100.0 82.1 0.238 0.291 0.052 7 2 no 0.336 0 0
1 144 ASN QB 109 yes 85.0 86.8 0.570 0.657 0.087 10 5 yes 1.098 1 1
1 144 ASN QD 190 no 85.0 99.9 0.951 0.952 0.001 4 2 no 0.075 0 0
1 145 PRO QB 179 no 100.0 99.7 1.525 1.530 0.005 4 0 no 0.090 0 0
1 145 PRO QD 72 no 100.0 86.5 1.887 2.182 0.296 12 3 yes 1.271 4 6
1 145 PRO QG 169 no 100.0 99.6 2.094 2.103 0.009 5 0 no 0.089 0 0
1 146 ARG QB 157 no 80.0 95.4 0.086 0.090 0.004 6 1 no 0.108 0 0
1 146 ARG QG 130 no 55.0 54.5 1.797 3.294 1.497 8 2 yes 2.061 11 20
1 147 GLU QB 167 no 70.0 53.8 0.519 0.966 0.447 6 3 no 0.540 0 1
1 147 GLU QG 137 no 55.0 19.9 0.251 1.265 1.014 8 4 yes 1.793 7 18
1 148 ASN QB 134 no 50.0 33.2 0.294 0.885 0.592 8 3 yes 1.718 7 16
1 148 ASN QD 202 no 65.0 94.6 0.514 0.543 0.029 3 3 no 0.789 0 3
1 149 ARG QB 173 yes 85.0 50.8 0.206 0.405 0.199 5 2 no 0.792 0 1
1 149 ARG QD 152 no 60.0 42.7 0.952 2.228 1.277 7 3 yes 1.691 5 18
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