NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
539783 |
2ls5   |
18411 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ls5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 211
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 7.6
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 147.745
_Stereo_assign_list.Total_e_high_states 541.748
_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 4 GLY QA 130 no 5.0 12.3 0.000 0.001 0.001 10 0 no 0.122 0 0
1 5 TYR QB 68 no 100.0 99.7 0.549 0.551 0.002 15 5 no 0.020 0 0
1 5 TYR QD 163 no 50.0 69.8 0.363 0.520 0.157 8 3 no 0.798 0 1
1 5 TYR QE 118 no 60.0 43.7 7.197 16.476 9.278 12 6 yes 2.963 27 36
1 6 ILE QG 82 no 70.0 100.0 0.118 0.118 0.000 14 2 no 0.031 0 0
1 7 VAL QG 8 no 45.0 30.1 1.196 3.973 2.777 34 20 yes 2.733 12 29
1 8 ARG QB 107 no 90.0 99.4 0.173 0.174 0.001 13 9 no 0.067 0 0
1 8 ARG QD 175 no 85.0 99.9 1.180 1.181 0.001 6 2 no 0.085 0 0
1 8 ARG QG 76 no 100.0 99.0 1.775 1.793 0.018 15 9 no 0.206 0 0
1 9 ILE QG 80 no 90.0 77.0 0.032 0.041 0.009 14 1 no 0.244 0 0
1 10 GLY QA 153 yes 100.0 90.9 0.450 0.495 0.045 9 3 no 0.893 0 2
1 11 GLU QB 75 no 70.0 78.6 0.122 0.156 0.033 15 7 no 0.609 0 9
1 11 GLU QG 90 no 80.0 95.5 0.623 0.652 0.029 14 10 no 0.332 0 0
1 12 MET QB 185 no 100.0 100.0 0.617 0.617 0.000 4 0 no 0.000 0 0
1 12 MET QG 114 no 75.0 1.1 0.006 0.532 0.526 12 4 no 0.889 0 2
1 14 PRO QB 142 no 100.0 77.6 1.358 1.752 0.393 10 8 no 0.527 0 7
1 14 PRO QD 26 yes 100.0 84.1 0.708 0.842 0.134 21 9 yes 1.021 1 4
1 14 PRO QG 60 no 95.0 99.9 1.706 1.708 0.001 16 9 no 0.057 0 0
1 15 ASP QB 158 no 100.0 0.0 0.000 0.049 0.049 8 0 no 0.572 0 3
1 16 PHE QB 102 no 100.0 0.0 0.000 0.002 0.002 13 5 no 0.077 0 0
1 16 PHE QD 15 no 85.0 76.3 37.748 49.497 11.749 24 4 yes 5.315 33 46
1 16 PHE QE 160 no 85.0 85.8 14.851 17.302 2.450 8 1 yes 2.572 8 11
1 18 ILE QG 56 yes 100.0 81.7 0.272 0.333 0.061 16 5 no 0.593 0 1
1 20 LEU QB 47 no 40.0 49.9 0.011 0.023 0.011 17 5 no 0.143 0 0
1 22 ASP QB 170 no 75.0 96.2 0.027 0.028 0.001 7 1 no 0.145 0 0
1 23 GLY QA 157 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.079 0 0
1 24 LYS QB 17 no 95.0 51.5 3.127 6.069 2.942 24 6 yes 1.322 24 77
1 24 LYS QD 184 no 85.0 59.2 0.105 0.178 0.073 4 0 no 0.644 0 2
1 24 LYS QE 201 no 10.0 100.0 0.004 0.004 0.000 2 1 no 0.000 0 0
1 24 LYS QG 137 no 100.0 76.2 0.377 0.495 0.118 10 3 no 0.286 0 0
1 25 GLN QB 43 no 100.0 97.7 1.144 1.170 0.027 18 6 no 0.499 0 0
1 25 GLN QE 52 no 35.0 54.1 0.061 0.113 0.052 16 3 no 0.662 0 1
1 26 VAL QG 5 no 100.0 86.9 10.024 11.531 1.507 38 7 yes 2.234 13 27
1 28 LEU QB 63 no 60.0 98.3 0.022 0.022 0.000 15 0 no 0.058 0 0
1 29 SER QB 174 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 30 SER QB 134 no 100.0 99.4 0.515 0.518 0.003 10 1 no 0.098 0 0
1 31 LEU QB 84 yes 100.0 86.2 0.423 0.491 0.068 14 4 no 0.673 0 1
1 32 ARG QB 200 no 90.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 32 ARG QD 101 no 50.0 12.1 0.143 1.178 1.035 13 5 yes 1.142 12 21
1 33 GLY QA 106 no 95.0 73.0 1.518 2.079 0.562 13 8 no 0.548 0 1
1 34 LYS QB 98 no 25.0 99.7 0.291 0.292 0.001 13 4 no 0.098 0 0
1 34 LYS QD 113 no 20.0 96.4 0.091 0.094 0.003 12 2 no 0.135 0 0
1 34 LYS QE 35 no 85.0 63.7 0.212 0.333 0.121 19 7 no 0.640 0 3
1 34 LYS QG 32 no 80.0 7.5 0.046 0.615 0.569 19 5 yes 1.018 1 17
1 35 VAL QG 1 no 100.0 90.6 5.967 6.586 0.619 55 21 yes 1.042 3 17
1 36 VAL QG 3 no 100.0 100.0 3.665 3.665 0.000 40 7 no 0.023 0 0
1 37 MET QB 147 no 50.0 100.0 0.075 0.075 0.000 9 1 no 0.000 0 0
1 37 MET QG 29 no 100.0 5.1 0.000 0.003 0.003 20 0 no 0.171 0 0
1 38 LEU QB 146 yes 95.0 98.2 0.189 0.192 0.003 9 1 no 0.064 0 0
1 39 GLN QB 92 no 45.0 99.2 0.085 0.086 0.001 13 2 no 0.085 0 0
1 39 GLN QE 211 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 GLN QG 111 no 50.0 98.9 0.081 0.082 0.001 12 1 no 0.081 0 0
1 40 PHE QB 151 yes 100.0 100.0 0.547 0.547 0.000 9 2 no 0.000 0 0
1 40 PHE QD 46 no 65.0 32.5 4.352 13.392 9.041 17 4 yes 3.784 53 70
1 40 PHE QE 145 no 65.0 41.6 1.686 4.054 2.368 9 1 yes 2.133 30 41
1 43 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.058 0 0
1 44 TRP QB 144 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 45 CYS QB 110 no 95.0 99.3 0.000 0.000 0.000 12 1 no 0.062 0 0
1 46 GLY QA 78 no 100.0 72.4 0.001 0.002 0.001 15 13 no 0.117 0 0
1 47 VAL QG 31 no 100.0 95.3 7.982 8.373 0.392 20 7 yes 1.049 7 7
1 48 CYS QB 94 no 20.0 99.0 0.282 0.285 0.003 13 3 no 0.211 0 0
1 49 ARG QB 105 no 85.0 80.2 0.028 0.035 0.007 13 8 no 0.110 0 0
1 49 ARG QD 104 no 75.0 69.9 0.216 0.309 0.093 13 8 no 0.665 0 1
1 49 ARG QG 103 no 90.0 82.6 2.054 2.485 0.431 13 6 no 0.138 0 0
1 50 LYS QG 36 yes 80.0 43.4 0.162 0.374 0.212 19 8 no 0.998 0 3
1 51 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 GLU QG 100 no 55.0 57.9 1.447 2.500 1.052 13 5 yes 1.290 4 13
1 52 MET QB 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 MET QG 34 no 10.0 4.6 0.021 0.450 0.429 19 6 yes 1.739 3 5
1 53 PRO QB 164 no 100.0 100.0 0.000 0.000 0.000 8 5 no 0.016 0 0
1 53 PRO QD 14 no 30.0 89.0 0.040 0.044 0.005 25 8 no 0.138 0 0
1 53 PRO QG 209 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.030 0 0
1 54 PHE QD 121 no 100.0 100.0 12.347 12.352 0.006 12 9 no 0.153 0 0
1 54 PHE QE 202 no 30.0 100.0 0.019 0.019 0.000 2 2 no 0.000 0 0
1 55 ILE QG 133 no 65.0 98.3 0.012 0.012 0.000 10 1 no 0.057 0 0
1 56 GLU QB 12 no 25.0 0.0 0.001 5.387 5.386 25 4 yes 3.572 21 26
1 57 LYS QB 41 no 100.0 100.0 0.286 0.286 0.000 18 3 no 0.034 0 0
1 57 LYS QG 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 59 ILE QG 132 no 20.0 23.4 0.000 0.001 0.001 10 1 no 0.101 0 0
1 60 TRP QB 18 yes 90.0 97.9 0.657 0.671 0.014 23 1 no 0.375 0 0
1 61 LEU QB 51 no 60.0 81.4 0.022 0.027 0.005 16 2 no 0.140 0 0
1 62 LYS QB 50 yes 100.0 75.1 0.167 0.222 0.055 16 2 no 0.552 0 1
1 62 LYS QD 152 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.059 0 0
1 62 LYS QG 79 yes 100.0 22.5 0.162 0.718 0.556 14 0 yes 1.138 5 14
1 63 HIS QB 125 no 50.0 99.7 0.214 0.215 0.001 11 2 no 0.088 0 0
1 64 LYS QB 13 no 90.0 99.0 0.287 0.290 0.003 25 5 no 0.112 0 0
1 64 LYS QD 66 no 85.0 42.9 0.106 0.246 0.140 15 4 no 0.798 0 6
1 64 LYS QE 197 no 75.0 99.7 1.455 1.459 0.004 3 1 no 0.140 0 0
1 64 LYS QG 91 no 55.0 40.7 0.160 0.393 0.233 13 0 yes 1.161 3 4
1 65 ASP QB 190 no 35.0 75.9 0.090 0.119 0.029 4 1 no 0.484 0 0
1 66 ASN QB 33 no 100.0 92.0 0.822 0.893 0.072 19 6 no 0.643 0 2
1 66 ASN QD 37 yes 100.0 52.2 1.160 2.223 1.063 19 10 yes 1.060 5 17
1 68 ASP QB 67 no 75.0 83.3 0.244 0.292 0.049 15 5 no 0.444 0 0
1 69 PHE QB 74 no 45.0 72.6 0.011 0.016 0.004 15 7 no 0.098 0 0
1 69 PHE QD 11 no 100.0 99.6 43.505 43.691 0.186 28 10 no 0.819 0 5
1 69 PHE QE 127 no 100.0 100.0 18.986 18.986 0.000 11 3 no 0.043 0 0
1 72 ILE QG 166 no 30.0 60.7 0.051 0.085 0.033 7 0 no 0.692 0 1
1 73 GLY QA 23 no 65.0 9.1 0.775 8.494 7.719 22 9 yes 2.993 25 34
1 74 ILE QG 123 no 90.0 99.9 0.354 0.355 0.000 11 0 no 0.066 0 0
1 75 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.008 0 0
1 76 ARG QD 108 no 55.0 79.2 0.246 0.310 0.065 12 0 no 0.962 0 8
1 76 ARG QG 112 no 5.0 70.3 0.014 0.020 0.006 12 2 no 0.178 0 0
1 77 ASP QB 55 no 70.0 59.5 0.744 1.251 0.506 16 4 yes 1.156 4 11
1 78 GLU QB 120 no 65.0 83.1 0.244 0.293 0.050 12 8 no 0.707 0 2
1 78 GLU QG 128 no 90.0 73.4 0.003 0.004 0.001 11 4 no 0.262 0 0
1 79 PRO QB 72 no 100.0 94.0 2.683 2.854 0.171 15 6 no 0.717 0 9
1 79 PRO QD 19 yes 100.0 96.9 0.236 0.243 0.008 23 14 no 0.264 0 0
1 79 PRO QG 73 no 100.0 100.0 3.360 3.361 0.000 15 7 no 0.054 0 0
1 80 LEU QB 93 no 50.0 91.2 0.158 0.173 0.015 13 3 no 0.717 0 9
1 81 GLU QG 189 no 95.0 99.3 0.101 0.102 0.001 4 1 no 0.000 0 0
1 82 LYS QB 87 no 100.0 94.0 2.269 2.414 0.146 14 5 no 0.554 0 6
1 82 LYS QG 61 no 100.0 79.2 1.208 1.525 0.317 16 10 yes 0.838 0 14
1 83 VAL QG 6 no 100.0 100.0 7.602 7.602 0.001 38 12 no 0.082 0 0
1 84 LEU QB 40 no 100.0 100.0 2.150 2.151 0.001 18 3 no 0.042 0 0
1 86 PHE QB 71 no 30.0 100.0 0.031 0.031 0.000 15 6 no 0.000 0 0
1 86 PHE QD 49 no 100.0 100.0 6.759 6.761 0.002 17 7 no 0.211 0 0
1 86 PHE QE 115 no 100.0 100.0 15.823 15.824 0.000 12 5 no 0.054 0 0
1 88 LYS QG 109 no 60.0 79.6 0.213 0.267 0.055 12 1 no 0.417 0 0
1 91 GLY QA 183 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 92 VAL QG 2 no 100.0 77.8 6.208 7.979 1.771 45 9 yes 1.679 15 26
1 94 TYR QB 70 no 60.0 31.9 0.021 0.065 0.045 15 6 no 0.554 0 1
1 94 TYR QD 20 no 60.0 30.4 4.261 14.032 9.770 22 6 yes 2.778 78 105
1 94 TYR QE 24 no 60.0 31.3 9.543 30.526 20.983 21 6 yes 3.640 103 158
1 95 PRO QB 165 no 100.0 93.0 0.072 0.077 0.005 7 0 no 0.106 0 0
1 95 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 22 9 no 0.000 0 0
1 95 PRO QG 159 no 100.0 99.9 0.314 0.315 0.000 8 1 no 0.045 0 0
1 96 LEU QB 44 no 100.0 99.9 0.726 0.726 0.000 17 3 no 0.045 0 0
1 97 GLY QA 9 no 10.0 100.0 0.001 0.001 0.000 32 11 no 0.000 0 0
1 98 LEU QB 99 no 75.0 99.4 0.882 0.888 0.006 13 5 no 0.166 0 0
1 99 ASP QB 131 no 5.0 82.9 0.016 0.020 0.003 10 1 no 0.253 0 0
1 100 PRO QB 140 no 40.0 72.2 0.033 0.045 0.013 10 5 no 0.208 0 0
1 100 PRO QD 21 no 85.0 86.4 0.054 0.063 0.009 22 8 no 0.874 0 2
1 100 PRO QG 177 no 5.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 101 GLY QA 176 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.088 0 0
1 103 ASP QB 150 no 10.0 96.5 0.031 0.033 0.001 9 2 no 0.112 0 0
1 104 ILE QG 30 no 90.0 75.0 3.392 4.523 1.131 20 4 yes 0.908 0 19
1 105 PHE QB 124 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.011 0 0
1 105 PHE QD 81 no 70.0 57.2 6.488 11.333 4.846 14 2 yes 2.485 21 40
1 105 PHE QE 173 no 70.0 33.5 1.749 5.214 3.465 6 0 yes 2.891 15 21
1 107 LYS QB 62 no 60.0 32.6 0.132 0.404 0.272 16 12 no 0.823 0 2
1 107 LYS QD 161 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 107 LYS QE 69 no 90.0 97.8 1.326 1.357 0.030 15 6 no 0.664 0 1
1 107 LYS QG 139 no 85.0 60.8 0.017 0.028 0.011 10 4 no 0.664 0 1
1 108 TYR QB 188 no 100.0 100.0 0.005 0.005 0.000 4 1 no 0.122 0 0
1 108 TYR QD 97 no 55.0 19.5 1.631 8.358 6.726 13 4 yes 2.453 28 41
1 108 TYR QE 59 no 45.0 7.3 0.855 11.743 10.888 16 9 yes 2.564 45 67
1 110 LEU QB 182 no 85.0 93.4 0.220 0.236 0.016 4 0 no 0.415 0 0
1 111 ARG QD 143 no 15.0 70.1 0.008 0.011 0.003 9 0 no 0.135 0 0
1 111 ARG QG 156 no 25.0 71.6 0.010 0.014 0.004 8 0 no 0.178 0 0
1 112 ASP QB 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLY QA 195 no 100.0 92.8 0.646 0.697 0.050 3 0 no 0.411 0 0
1 115 ILE QG 155 no 5.0 42.4 0.004 0.009 0.005 8 0 no 0.162 0 0
1 117 ARG QB 192 no 30.0 44.6 0.299 0.671 0.372 4 2 no 0.036 0 0
1 117 ARG QD 205 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 ARG QG 199 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 ASN QB 65 no 55.0 98.5 0.118 0.120 0.002 15 4 no 0.107 0 0
1 118 ASN QD 154 no 20.0 66.7 0.002 0.002 0.001 9 4 no 0.124 0 0
1 119 VAL QG 10 no 100.0 74.4 11.130 14.966 3.835 28 9 yes 2.772 17 21
1 120 LEU QB 119 no 100.0 99.7 0.423 0.424 0.001 12 7 no 0.091 0 0
1 121 ILE QG 169 no 60.0 11.1 0.012 0.106 0.094 7 1 no 0.576 0 1
1 122 ASP QB 86 no 35.0 24.2 0.017 0.071 0.054 14 5 no 0.551 0 3
1 123 ARG QB 77 no 50.0 13.9 0.543 3.921 3.378 15 10 yes 3.384 10 19
1 123 ARG QD 89 no 45.0 39.4 0.484 1.230 0.746 14 10 yes 1.392 6 15
1 124 GLU QB 126 no 35.0 30.5 0.139 0.456 0.317 11 3 yes 0.802 0 17
1 125 GLY QA 39 yes 85.0 70.5 0.172 0.245 0.072 18 3 no 0.681 0 1
1 126 LYS QB 42 no 100.0 100.0 1.394 1.394 0.000 18 4 no 0.007 0 0
1 126 LYS QD 180 yes 90.0 80.2 0.424 0.528 0.104 5 4 no 0.889 0 3
1 126 LYS QG 16 no 100.0 99.9 1.088 1.089 0.001 24 5 no 0.097 0 0
1 127 ILE QG 194 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.058 0 0
1 128 VAL QG 7 no 100.0 99.6 1.794 1.801 0.007 37 14 no 0.893 0 1
1 129 LYS QB 38 no 65.0 33.9 0.113 0.333 0.220 19 12 yes 1.023 1 9
1 129 LYS QD 149 no 60.0 96.9 0.065 0.067 0.002 9 2 no 0.140 0 0
1 129 LYS QE 45 no 100.0 99.7 1.051 1.055 0.003 17 4 no 0.102 0 0
1 129 LYS QG 57 no 55.0 9.5 0.013 0.136 0.123 16 7 no 0.785 0 4
1 130 LEU QB 168 no 85.0 93.6 1.075 1.148 0.073 7 1 no 0.000 0 0
1 132 ARG QB 191 no 5.0 100.0 0.057 0.057 0.000 4 2 no 0.000 0 0
1 132 ARG QD 167 no 15.0 99.5 0.013 0.013 0.000 7 1 no 0.031 0 0
1 132 ARG QG 179 yes 75.0 48.8 1.296 2.656 1.360 5 2 no 0.598 0 2
1 133 LEU QB 187 no 45.0 3.2 0.013 0.391 0.379 4 1 no 0.174 0 0
1 134 TYR QB 162 no 100.0 100.0 0.013 0.013 0.000 8 3 no 0.501 0 1
1 134 TYR QD 58 no 100.0 100.0 26.230 26.235 0.005 16 8 no 0.099 0 0
1 134 TYR QE 88 no 100.0 99.3 38.977 39.253 0.276 14 6 no 0.998 0 6
1 135 ASN QB 198 no 60.0 99.9 0.480 0.481 0.001 3 2 no 0.089 0 0
1 135 ASN QD 178 no 90.0 98.5 0.021 0.021 0.000 5 1 no 0.587 0 1
1 136 GLU QB 193 no 10.0 98.5 0.158 0.161 0.002 3 0 no 0.120 0 0
1 136 GLU QG 196 no 45.0 65.5 0.080 0.123 0.042 3 1 no 0.415 0 0
1 137 GLU QB 172 no 90.0 76.0 1.077 1.417 0.340 6 0 no 0.996 0 9
1 138 GLU QB 138 no 80.0 99.7 1.515 1.519 0.004 10 4 no 0.125 0 0
1 139 PHE QB 85 no 100.0 98.9 0.003 0.003 0.000 14 5 no 0.099 0 0
1 139 PHE QD 96 no 100.0 100.0 3.787 3.787 0.000 13 4 no 0.000 0 0
1 139 PHE QE 83 no 100.0 100.0 6.348 6.348 0.000 14 4 no 0.035 0 0
1 142 LEU QB 54 no 70.0 73.5 0.797 1.084 0.288 16 4 no 0.192 0 0
1 143 VAL QG 4 no 100.0 97.9 3.068 3.132 0.064 40 13 no 0.288 0 0
1 144 GLN QB 208 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 145 GLN QB 148 no 35.0 92.0 0.097 0.106 0.008 9 2 no 0.118 0 0
1 145 GLN QE 28 no 100.0 41.3 0.336 0.813 0.477 21 17 yes 0.957 0 17
1 145 GLN QG 116 no 95.0 88.5 0.298 0.336 0.039 12 6 no 0.386 0 0
1 146 ILE QG 53 no 75.0 21.2 0.016 0.074 0.058 16 4 no 0.227 0 0
1 147 ASN QB 25 no 85.0 50.3 0.518 1.029 0.511 21 9 yes 1.224 5 10
1 147 ASN QD 129 no 100.0 95.5 0.000 0.000 0.000 11 6 no 0.048 0 0
1 148 GLU QB 186 no 50.0 99.3 0.052 0.053 0.000 4 1 no 0.076 0 0
1 148 GLU QG 122 no 70.0 42.6 2.444 5.736 3.292 11 0 yes 2.138 20 31
1 149 MET QB 48 no 40.0 53.3 0.006 0.012 0.006 17 6 no 0.129 0 0
1 149 MET QG 27 no 60.0 70.4 0.129 0.184 0.054 21 12 no 0.836 0 7
1 150 LEU QB 95 yes 95.0 28.8 0.305 1.056 0.752 13 4 yes 1.317 1 2
1 151 LYS QB 204 no 95.0 99.6 0.621 0.623 0.002 1 0 no 0.212 0 0
1 151 LYS QG 135 no 70.0 86.3 1.033 1.197 0.163 10 2 no 0.887 0 5
1 152 GLU QB 203 no 70.0 17.4 0.010 0.058 0.048 1 0 no 0.494 0 0
1 152 GLU QG 171 no 65.0 27.1 1.386 5.123 3.737 7 5 yes 2.081 8 10
stop_
save_
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