NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579714 |
2mf6   |
18125 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mf6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 196
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 12.2
_Stereo_assign_list.Deassign_count 132
_Stereo_assign_list.Deassign_percentage 67.3
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 85822.016
_Stereo_assign_list.Total_e_high_states 89965.016
_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 6 LYS QB 188 no 53.3 1.8 3.675 203.671 199.997 2 0 yes 15.919 20 26
1 6 LYS QD 32 no 93.3 0.0 0.000 609.666 609.666 10 4 yes 17.561 120 120
1 9 LEU QB 124 no 100.0 0.0 0.000 223.710 223.710 4 0 yes 11.712 30 30
1 12 LYS QB 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 16 ASP QB 80 no 93.3 0.0 0.000 449.218 449.218 6 0 yes 15.726 30 30
1 17 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 SER QB 186 no 73.3 48.3 0.159 0.330 0.171 2 0 no 0.675 0 6
1 43 ASN QB 192 no 0.0 0.0 0.000 312.335 312.335 2 2 yes 11.893 30 30
1 44 PRO QD 48 no 100.0 21.8 114.222 522.844 408.622 8 0 yes 12.110 75 79
1 44 PRO QG 79 yes 100.0 6.6 28.657 432.007 403.350 6 0 yes 12.844 47 54
1 49 LEU QD 47 no 0.0 0.0 0.000 304.127 304.127 8 0 yes 14.482 30 30
1 50 SER QB 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 24 yes 86.7 1.9 106.185 5585.473 5479.289 10 2 yes 31.240 105 105
1 59 ARG QB 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 132 no 6.7 0.0 0.000 86.378 86.378 4 4 yes 4.506 58 58
1 67 PHE QB 100 no 93.3 0.0 0.027 1507.840 1507.813 5 2 yes 24.327 30 30
1 70 ASN QB 60 yes 86.7 2.4 18.166 755.842 737.676 7 2 yes 14.645 75 75
1 71 TRP QB 92 no 100.0 29.6 8.541 28.885 20.345 5 0 yes 4.740 16 19
1 72 LYS QB 64 no 100.0 0.2 1.567 657.343 655.776 7 4 yes 12.198 90 90
1 72 LYS QG 122 no 100.0 32.3 0.097 0.299 0.203 4 0 no 0.903 0 7
1 73 PHE QB 78 no 100.0 0.0 0.000 330.754 330.754 6 0 yes 13.683 30 30
1 75 GLU QG 12 no 100.0 9.6 288.137 2993.527 2705.390 13 0 yes 22.088 120 120
1 83 GLN QG 46 no 100.0 25.8 100.240 389.009 288.770 8 0 yes 12.520 60 60
1 84 CYS QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QB 52 no 60.0 7.6 43.066 569.375 526.309 7 0 yes 13.209 76 77
1 89 ASN QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 59 yes 100.0 6.8 50.861 744.302 693.442 7 2 yes 16.692 75 75
1 91 LYS QD 4 no 20.0 0.0 0.000 745.241 745.241 16 4 yes 17.821 99 103
1 92 GLU QB 180 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 92 GLU QG 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 8 no 40.0 1.1 4.791 424.929 420.138 14 2 yes 13.261 90 91
1 94 LEU QB 121 no 100.0 86.8 1.022 1.177 0.155 4 0 no 0.545 0 1
1 95 LYS QD 91 yes 100.0 18.6 84.032 451.475 367.443 5 0 yes 15.011 30 43
1 95 LYS QE 90 no 93.3 12.0 143.691 1197.903 1054.212 5 0 yes 19.325 75 75
1 97 MET QB 120 no 100.0 0.0 0.000 83.202 83.202 4 0 yes 7.365 30 30
1 99 LEU QB 178 no 100.0 0.0 0.000 122.167 122.167 2 0 yes 8.662 30 30
1 100 LEU QB 131 no 73.3 0.0 0.000 492.046 492.046 4 4 yes 10.064 60 60
1 101 ARG QG 16 no 73.3 0.0 0.000 405.258 405.258 12 4 yes 12.127 117 120
1 103 SER QB 99 no 73.3 12.3 1.970 15.995 14.025 5 2 yes 4.473 23 33
1 104 VAL QG 20 no 80.0 3.3 10.229 308.727 298.498 11 2 yes 17.790 17 21
1 106 ASP QB 31 no 46.7 0.0 0.026 607.688 607.662 10 4 yes 10.211 120 120
1 109 ASP QB 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LYS QB 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QB 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 118 TYR QB 77 no 100.0 0.5 4.039 766.380 762.341 6 0 yes 16.024 60 60
1 121 PHE QB 45 yes 86.7 4.3 6.251 146.923 140.672 8 0 yes 8.259 45 59
1 121 PHE QD 119 no 100.0 0.0 0.000 1.647 1.647 4 0 yes 1.538 11 19
1 123 ARG QG 196 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 LYS QB 174 no 53.3 1.1 2.279 202.669 200.390 2 0 yes 15.961 20 26
2 6 LYS QD 30 no 13.3 0.0 0.000 612.960 612.960 10 4 yes 17.759 120 120
2 9 LEU QB 118 no 100.0 0.0 0.000 223.865 223.865 4 0 yes 11.681 30 30
2 12 LYS QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
2 16 ASP QB 76 no 6.7 0.0 0.000 450.198 450.198 6 0 yes 15.738 30 30
2 17 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 28 SER QB 172 no 73.3 47.9 0.162 0.339 0.176 2 0 no 0.682 0 6
2 43 ASN QB 191 no 100.0 0.0 0.000 311.928 311.928 2 2 yes 11.878 30 30
2 44 PRO QD 44 no 100.0 21.8 114.161 522.881 408.720 8 0 yes 12.119 75 79
2 44 PRO QG 75 yes 100.0 6.6 28.617 432.027 403.410 6 0 yes 12.843 47 54
2 49 LEU QD 43 no 100.0 0.0 0.000 302.437 302.437 8 0 yes 14.450 30 30
2 50 SER QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 LEU QD 23 yes 100.0 2.5 137.544 5612.866 5475.322 10 2 yes 31.223 105 105
2 59 ARG QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 59 ARG QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 62 GLN QB 130 no 80.0 0.0 0.000 89.231 89.231 4 4 yes 4.536 58 58
2 67 PHE QB 98 no 100.0 0.0 0.028 1509.429 1509.401 5 2 yes 24.284 30 30
2 70 ASN QB 58 yes 86.7 2.3 17.013 753.703 736.691 7 2 yes 14.650 75 75
2 71 TRP QB 89 no 100.0 29.6 8.571 28.981 20.411 5 0 yes 4.751 17 18
2 72 LYS QB 63 no 100.0 0.2 1.567 657.679 656.112 7 4 yes 12.193 90 90
2 72 LYS QG 116 no 100.0 31.5 0.092 0.294 0.201 4 0 no 0.896 0 6
2 73 PHE QB 74 no 100.0 0.0 0.000 331.199 331.199 6 0 yes 13.708 30 30
2 75 GLU QG 11 no 100.0 9.7 289.148 2993.498 2704.350 13 0 yes 22.071 120 120
2 83 GLN QG 42 no 100.0 25.9 100.368 387.822 287.454 8 0 yes 12.486 60 60
2 84 CYS QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 88 ARG QB 51 no 60.0 7.5 42.706 567.682 524.976 7 0 yes 13.127 76 77
2 89 ASN QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 91 LYS QB 57 yes 100.0 6.8 50.811 743.429 692.618 7 2 yes 16.682 75 75
2 91 LYS QD 3 no 73.3 0.0 0.000 746.845 746.845 16 4 yes 17.569 99 103
2 92 GLU QB 166 no 33.3 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
2 92 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 93 VAL QG 7 no 40.0 1.2 5.255 423.653 418.398 14 2 yes 13.238 90 91
2 94 LEU QB 115 no 100.0 87.9 1.045 1.189 0.144 4 0 no 0.521 0 1
2 95 LYS QD 88 yes 100.0 18.6 84.052 450.812 366.760 5 0 yes 15.029 30 43
2 95 LYS QE 87 no 93.3 12.0 143.753 1198.931 1055.178 5 0 yes 19.293 75 75
2 97 MET QB 114 no 0.0 0.0 0.000 83.237 83.237 4 0 yes 7.359 30 30
2 99 LEU QB 164 no 100.0 0.0 0.000 122.350 122.350 2 0 yes 8.666 30 30
2 100 LEU QB 129 no 100.0 0.0 0.000 492.286 492.286 4 4 yes 10.060 60 60
2 101 ARG QG 15 no 66.7 0.0 0.000 403.033 403.033 12 4 yes 12.087 117 120
2 103 SER QB 97 no 73.3 12.4 1.979 15.979 14.000 5 2 yes 4.479 23 34
2 104 VAL QG 19 no 80.0 3.2 9.893 308.556 298.663 11 2 yes 17.807 17 21
2 106 ASP QB 29 no 53.3 0.0 0.048 603.628 603.580 10 4 yes 9.984 120 120
2 109 ASP QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 112 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 115 ARG QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
2 118 TYR QB 73 no 100.0 0.5 4.038 767.075 763.037 6 0 yes 15.933 60 60
2 121 PHE QB 41 yes 86.7 4.0 5.851 146.682 140.832 8 0 yes 8.247 45 59
2 121 PHE QD 113 no 100.0 0.0 0.000 1.624 1.624 4 0 yes 1.530 12 19
2 123 ARG QG 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 6 LYS QB 160 no 53.3 1.3 2.549 203.247 200.698 2 0 yes 15.661 20 26
3 6 LYS QD 28 no 6.7 0.0 0.000 611.221 611.221 10 4 yes 17.627 120 120
3 9 LEU QB 112 no 100.0 0.0 0.000 223.788 223.788 4 0 yes 11.660 30 30
3 12 LYS QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
3 16 ASP QB 72 no 0.0 0.0 0.000 449.396 449.396 6 0 yes 15.740 30 30
3 17 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 28 SER QB 158 no 73.3 48.5 0.161 0.331 0.170 2 0 no 0.673 0 6
3 43 ASN QB 190 no 0.0 0.0 0.000 312.370 312.370 2 2 yes 11.897 30 30
3 44 PRO QD 40 no 100.0 21.8 114.265 523.191 408.926 8 0 yes 12.104 75 79
3 44 PRO QG 71 yes 100.0 6.6 28.733 432.393 403.660 6 0 yes 12.841 47 54
3 49 LEU QD 39 no 100.0 0.0 0.000 304.132 304.132 8 0 yes 14.493 30 30
3 50 SER QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 52 LEU QD 22 yes 86.7 1.9 106.754 5586.183 5479.429 10 2 yes 31.245 105 105
3 59 ARG QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 59 ARG QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 62 GLN QB 128 no 86.7 0.0 0.000 88.799 88.799 4 4 yes 4.605 58 60
3 67 PHE QB 96 no 100.0 0.0 0.028 1507.439 1507.411 5 2 yes 24.330 30 30
3 70 ASN QB 56 yes 86.7 2.4 17.924 755.715 737.791 7 2 yes 14.638 75 75
3 71 TRP QB 86 no 100.0 29.5 8.538 28.910 20.373 5 0 yes 4.750 16 18
3 72 LYS QB 62 no 100.0 0.2 1.566 657.869 656.303 7 4 yes 12.198 90 90
3 72 LYS QG 110 no 100.0 32.0 0.095 0.296 0.201 4 0 no 0.907 0 7
3 73 PHE QB 70 no 100.0 0.0 0.000 330.834 330.834 6 0 yes 13.691 30 30
3 75 GLU QG 10 no 100.0 9.6 288.089 2992.264 2704.175 13 0 yes 22.093 120 120
3 83 GLN QG 38 no 100.0 26.0 101.021 388.808 287.787 8 0 yes 12.495 60 60
3 84 CYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 88 ARG QB 50 no 60.0 7.5 42.417 568.388 525.971 7 0 yes 13.064 76 77
3 89 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 91 LYS QB 55 yes 100.0 7.6 56.620 748.971 692.350 7 2 yes 16.640 75 75
3 91 LYS QD 2 no 93.3 0.0 0.000 747.698 747.697 16 4 yes 17.427 100 103
3 92 GLU QB 152 no 20.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
3 92 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 93 VAL QG 6 no 40.0 1.9 8.159 426.610 418.451 14 2 yes 13.245 90 91
3 94 LEU QB 109 no 100.0 85.7 1.033 1.205 0.173 4 0 no 0.548 0 3
3 95 LYS QD 85 yes 100.0 18.6 84.009 451.537 367.528 5 0 yes 15.031 30 43
3 95 LYS QE 84 no 93.3 12.0 143.825 1199.060 1055.234 5 0 yes 19.312 74 74
3 97 MET QB 108 no 0.0 0.0 0.000 83.122 83.122 4 0 yes 7.360 30 30
3 99 LEU QB 150 no 100.0 0.0 0.000 122.771 122.771 2 0 yes 8.690 30 30
3 100 LEU QB 127 no 93.3 0.0 0.000 492.429 492.429 4 4 yes 10.065 60 60
3 101 ARG QG 14 no 13.3 0.0 0.000 399.486 399.486 12 4 yes 12.041 117 120
3 103 SER QB 95 no 73.3 12.3 1.960 15.977 14.017 5 2 yes 4.476 23 33
3 104 VAL QG 18 no 80.0 3.3 10.089 308.995 298.906 11 2 yes 17.794 17 21
3 106 ASP QB 27 no 46.7 0.0 0.026 596.982 596.956 10 4 yes 10.002 120 120
3 109 ASP QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 112 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 115 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
3 118 TYR QB 69 no 100.0 0.5 4.039 768.707 764.667 6 0 yes 15.867 60 60
3 121 PHE QB 37 yes 86.7 4.0 5.880 147.295 141.415 8 0 yes 8.247 45 60
3 121 PHE QD 107 no 0.0 0.0 0.000 1.655 1.655 4 0 yes 1.562 11 19
3 123 ARG QG 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 6 LYS QB 146 no 53.3 1.4 2.844 202.170 199.326 2 0 yes 15.876 20 26
4 6 LYS QD 26 no 93.3 0.0 0.000 612.211 612.211 10 4 yes 17.745 120 120
4 9 LEU QB 106 no 0.0 0.0 0.000 223.934 223.934 4 0 yes 11.648 30 30
4 12 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
4 16 ASP QB 68 no 6.7 0.0 0.000 449.619 449.619 6 0 yes 15.741 30 30
4 17 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 28 SER QB 144 no 73.3 47.8 0.162 0.338 0.177 2 0 no 0.685 0 6
4 43 ASN QB 189 no 100.0 0.0 0.000 311.965 311.965 2 2 yes 11.880 30 30
4 44 PRO QD 36 no 100.0 21.8 114.279 523.414 409.135 8 0 yes 12.109 75 79
4 44 PRO QG 67 yes 100.0 6.7 28.749 432.202 403.453 6 0 yes 12.838 47 54
4 49 LEU QD 35 no 100.0 0.0 0.000 302.377 302.377 8 0 yes 14.461 30 30
4 50 SER QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 52 LEU QD 21 yes 100.0 2.4 137.336 5613.617 5476.280 10 2 yes 31.218 105 105
4 59 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 59 ARG QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 62 GLN QB 126 no 73.3 0.0 0.000 89.367 89.367 4 4 yes 4.619 58 58
4 67 PHE QB 94 no 100.0 0.0 0.028 1509.402 1509.374 5 2 yes 24.282 30 30
4 70 ASN QB 54 yes 86.7 2.3 17.094 754.089 736.995 7 2 yes 14.650 75 75
4 71 TRP QB 83 no 100.0 29.6 8.563 28.949 20.385 5 0 yes 4.737 17 18
4 72 LYS QB 61 no 100.0 0.2 1.567 657.144 655.578 7 4 yes 12.190 90 90
4 72 LYS QG 104 no 100.0 31.3 0.091 0.292 0.201 4 0 no 0.890 0 6
4 73 PHE QB 66 no 100.0 0.0 0.000 331.044 331.044 6 0 yes 13.702 30 30
4 75 GLU QG 9 no 100.0 9.6 287.985 2995.115 2707.130 13 0 yes 22.112 120 120
4 83 GLN QG 34 no 100.0 25.9 100.368 387.614 287.246 8 0 yes 12.440 60 60
4 84 CYS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 88 ARG QB 49 no 60.0 7.4 42.281 567.869 525.588 7 0 yes 13.132 76 77
4 89 ASN QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 91 LYS QB 53 yes 93.3 6.6 49.132 743.023 693.890 7 2 yes 16.722 75 75
4 91 LYS QD 1 no 86.7 0.0 0.000 746.944 746.944 16 4 yes 17.632 100 102
4 92 GLU QB 138 no 33.3 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
4 92 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 93 VAL QG 5 no 40.0 1.7 7.428 426.300 418.872 14 2 yes 13.215 90 91
4 94 LEU QB 103 no 100.0 86.1 1.045 1.214 0.169 4 0 no 0.539 0 3
4 95 LYS QD 82 yes 100.0 18.6 84.068 451.560 367.492 5 0 yes 15.025 30 43
4 95 LYS QE 81 no 93.3 11.8 141.690 1197.730 1056.039 5 0 yes 19.327 74 74
4 97 MET QB 102 no 100.0 0.0 0.000 83.376 83.376 4 0 yes 7.368 30 30
4 99 LEU QB 136 no 0.0 0.0 0.000 122.798 122.798 2 0 yes 8.664 30 30
4 100 LEU QB 125 no 80.0 0.0 0.000 491.900 491.900 4 4 yes 10.059 60 60
4 101 ARG QG 13 no 20.0 0.0 0.000 402.400 402.400 12 4 yes 12.067 117 120
4 103 SER QB 93 no 73.3 12.3 1.972 16.014 14.042 5 2 yes 4.502 23 33
4 104 VAL QG 17 no 80.0 3.2 10.062 310.621 300.559 11 2 yes 17.844 17 21
4 106 ASP QB 25 no 46.7 0.0 0.044 602.381 602.337 10 4 yes 10.076 120 120
4 109 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 112 LYS QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 115 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
4 118 TYR QB 65 no 100.0 0.5 4.038 770.848 766.810 6 0 yes 15.964 60 60
4 121 PHE QB 33 yes 86.7 3.9 5.781 146.791 141.010 8 0 yes 8.265 45 59
4 121 PHE QD 101 no 100.0 0.0 0.000 1.626 1.626 4 0 yes 1.555 10 19
4 123 ARG QG 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
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