NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
440927 |
2k8m   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k8m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 196
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 4.6
_Stereo_assign_list.Deassign_count 47
_Stereo_assign_list.Deassign_percentage 24.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 587.515
_Stereo_assign_list.Total_e_high_states 811.416
_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
2 4 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0
2 8 GLU QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 8 GLU QG 42 no 90.0 41.2 1.583 3.845 2.262 24 0 yes 1.505 12 46
2 9 LEU QB 26 no 100.0 100.0 1.503 1.503 0.000 36 12 no 0.000 0 0
2 9 LEU QD 50 no 65.0 76.0 0.252 0.332 0.080 22 4 yes 1.116 2 10
2 10 GLU QB 30 no 100.0 0.0 0.000 0.010 0.010 36 16 no 0.000 0 0
2 11 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 11 GLU QG 109 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.160 0 0
2 14 GLU QB 92 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.115 0 0
2 14 GLU QG 56 no 100.0 50.7 4.387 8.653 4.266 20 0 yes 1.519 30 92
2 16 VAL QG 8 no 95.0 85.4 0.266 0.312 0.046 44 4 no 0.652 0 2
2 17 VAL QG 184 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 25 ARG QB 52 no 100.0 100.0 1.384 1.384 0.000 22 8 no 0.000 0 0
2 26 GLN QB 64 no 50.0 53.2 1.030 1.938 0.907 18 4 no 0.477 0 0
2 26 GLN QG 91 no 85.0 0.0 0.000 3.461 3.461 16 8 yes 2.131 24 48
2 27 GLU QB 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 27 GLU QG 118 no 90.0 0.0 0.000 3.346 3.346 12 8 no 0.979 0 16
2 28 GLY QA 196 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 30 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
2 30 LYS QE 190 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 31 ASP QB 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 32 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
2 33 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
2 33 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 35 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 32 32 no 0.000 0 0
2 36 ASN QB 123 no 15.0 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 36 ASN QD 150 no 75.0 100.0 0.015 0.015 0.000 5 2 no 0.000 0 0
2 37 GLU QG 36 no 70.0 19.2 0.563 2.937 2.374 28 6 yes 2.262 12 50
2 39 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 40 28 no 0.000 0 0
2 39 LYS QE 120 no 100.0 0.0 0.000 0.459 0.459 12 12 no 0.000 0 0
2 39 LYS QG 104 no 0.0 0.0 0.000 1.111 1.111 14 8 yes 1.343 6 30
2 40 GLU QB 40 no 100.0 86.8 20.397 23.499 3.102 26 10 yes 1.519 22 52
2 40 GLU QG 126 no 65.0 69.2 0.501 0.724 0.223 10 2 yes 1.172 2 6
2 41 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 42 VAL QG 6 no 70.0 96.4 0.088 0.091 0.003 50 12 no 0.176 0 0
2 44 GLN QB 100 no 95.0 0.0 0.000 1.208 1.208 14 6 yes 1.124 4 14
2 44 GLN QE 72 yes 100.0 95.5 0.793 0.830 0.037 17 6 no 0.611 0 2
2 44 GLN QG 181 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
2 46 LEU QB 180 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 46 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 42 28 no 0.000 0 0
2 48 HIS QB 179 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 49 LEU QD 2 no 100.0 91.1 3.641 3.997 0.356 81 28 no 0.816 0 8
2 51 LYS QB 112 no 100.0 98.8 2.687 2.720 0.033 12 2 no 0.320 0 0
2 51 LYS QD 89 no 100.0 0.0 0.000 1.132 1.132 16 8 yes 1.339 2 42
2 51 LYS QE 146 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
2 51 LYS QG 88 no 100.0 0.0 0.000 1.000 1.000 16 8 yes 0.572 0 36
2 52 ASP QB 48 no 100.0 0.0 0.000 0.534 0.534 24 16 yes 1.007 2 18
2 53 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
2 54 GLY QA 189 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 55 SER QB 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 LEU QB 38 no 100.0 0.0 0.000 0.459 0.459 28 24 yes 1.184 2 10
2 56 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 38 16 no 0.000 0 0
2 57 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
2 58 GLU QB 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 58 GLU QG 68 no 95.0 0.0 0.000 2.947 2.947 18 8 yes 1.668 20 46
2 59 LYS QD 176 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
2 59 LYS QE 142 no 90.0 0.0 0.000 2.947 2.947 8 8 no 0.400 0 0
2 60 MET QB 87 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
2 60 MET QG 103 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
2 61 LYS QD 195 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 LYS QE 175 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 63 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 63 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 38 20 no 0.078 0 0
2 64 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 65 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 66 ASN QD 148 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 67 GLN QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 67 GLN QE 135 no 95.0 31.3 2.856 9.134 6.278 8 0 yes 3.413 30 34
2 69 SER QB 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 70 GLU QB 98 no 100.0 75.8 0.415 0.547 0.132 14 2 no 0.449 0 0
2 70 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
2 71 LEU QD 4 no 100.0 100.0 7.414 7.415 0.001 53 14 no 0.078 0 0
2 72 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
2 72 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 74 ASN QB 58 no 100.0 28.6 42.827 149.686 106.859 20 6 yes 5.165 120 120
2 74 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 77 TRP QB 133 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 78 ARG QB 45 no 100.0 47.9 4.116 8.594 4.479 24 8 yes 1.721 10 56
2 79 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 79 LEU QD 12 no 100.0 99.9 3.182 3.185 0.003 44 14 no 0.176 0 0
2 81 GLY QA 132 no 30.0 74.6 0.158 0.212 0.054 8 0 no 0.734 0 2
2 82 GLU QB 18 no 95.0 44.8 4.234 9.449 5.214 38 14 yes 2.263 8 34
2 82 GLU QG 34 yes 100.0 76.7 14.124 18.423 4.300 30 12 yes 2.160 24 68
2 83 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
2 83 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
2 85 LYS QE 29 no 70.0 3.1 2.885 91.809 88.924 36 16 yes 6.095 152 172
2 85 LYS QG 67 no 90.0 0.0 0.000 1.517 1.517 18 8 yes 1.567 14 26
2 86 GLU QB 24 no 10.0 13.9 0.006 0.041 0.035 36 8 no 0.430 0 0
2 86 GLU QG 11 no 100.0 61.8 5.839 9.452 3.613 44 14 yes 1.601 38 58
2 89 LYS QB 94 no 35.0 72.0 2.130 2.959 0.829 16 10 no 0.449 0 0
2 89 LYS QD 71 no 65.0 15.8 0.334 2.111 1.777 17 6 yes 2.139 12 34
2 92 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 94 LYS QB 171 no 100.0 0.0 0.000 0.126 0.126 4 0 no 0.542 0 4
2 94 LYS QD 170 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 94 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 4 GLU QG 168 no 30.0 90.8 0.092 0.101 0.009 4 0 no 0.306 0 0
3 6 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0
3 8 GLU QB 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 8 GLU QG 41 no 95.0 34.6 1.372 3.960 2.588 24 0 yes 1.913 28 38
3 9 LEU QB 25 no 100.0 100.0 0.793 0.793 0.000 36 12 no 0.000 0 0
3 9 LEU QD 49 yes 100.0 100.0 0.146 0.146 0.000 22 4 no 0.000 0 0
3 10 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 36 16 no 0.000 0 0
3 11 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
3 11 GLU QG 106 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.269 0 0
3 14 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
3 14 GLU QG 55 no 80.0 62.7 1.264 2.016 0.753 20 0 no 0.857 0 20
3 16 VAL QG 7 no 100.0 99.8 1.186 1.189 0.003 44 4 no 0.124 0 0
3 17 VAL QG 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 25 ARG QB 51 no 95.0 93.4 3.808 4.076 0.267 22 8 yes 1.004 2 8
3 26 GLN QB 63 no 70.0 76.2 1.866 2.449 0.582 18 4 no 0.190 0 0
3 26 GLN QG 84 no 85.0 0.0 0.000 9.887 9.887 16 8 yes 3.178 66 106
3 27 GLU QB 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 27 GLU QG 115 no 80.0 0.0 0.000 9.753 9.753 12 8 yes 2.174 12 44
3 28 GLY QA 193 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 29 ARG QB 74 no 100.0 0.0 0.000 0.009 0.009 16 0 no 0.146 0 0
3 30 LYS QB 61 no 100.0 0.0 0.000 0.209 0.209 20 12 no 0.441 0 0
3 30 LYS QE 188 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
3 31 ASP QB 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 32 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
3 33 LEU QB 44 no 100.0 0.0 0.000 0.311 0.311 24 8 no 0.708 0 6
3 33 LEU QD 122 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.128 0 0
3 35 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 32 32 no 0.000 0 0
3 36 ASN QB 121 no 85.0 95.5 0.715 0.749 0.034 10 0 no 0.343 0 0
3 36 ASN QD 149 no 95.0 92.0 0.876 0.952 0.076 5 2 no 0.088 0 0
3 37 GLU QG 35 no 80.0 55.0 1.421 2.584 1.163 28 6 yes 1.476 6 30
3 39 LYS QB 15 no 100.0 0.0 0.000 0.018 0.018 40 28 no 0.373 0 0
3 39 LYS QE 119 no 100.0 0.0 0.000 0.002 0.002 12 12 no 0.096 0 0
3 39 LYS QG 102 no 20.0 0.0 0.000 4.367 4.367 14 8 yes 2.385 28 44
3 40 GLU QB 39 no 95.0 76.1 15.938 20.941 5.003 26 10 yes 2.302 28 80
3 40 GLU QG 125 no 75.0 20.6 0.362 1.756 1.394 10 2 yes 1.517 12 20
3 41 LEU QB 131 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 42 VAL QG 5 no 100.0 100.0 1.210 1.210 0.000 50 12 no 0.000 0 0
3 44 GLN QB 99 no 100.0 0.0 0.000 2.489 2.489 14 6 yes 1.726 6 22
3 44 GLN QE 70 yes 100.0 100.0 0.548 0.548 0.000 17 6 no 0.000 0 0
3 44 GLN QG 163 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.129 0 0
3 46 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 46 LEU QD 13 no 100.0 0.0 0.000 0.064 0.064 42 28 no 0.760 0 2
3 48 HIS QB 161 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 49 LEU QD 1 no 95.0 47.5 1.281 2.696 1.415 81 28 yes 1.445 10 26
3 51 LYS QB 111 yes 100.0 37.4 1.214 3.245 2.032 12 2 yes 1.670 18 26
3 51 LYS QD 82 no 100.0 0.0 0.000 2.594 2.594 16 8 yes 1.261 18 38
3 51 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
3 51 LYS QG 81 no 95.0 0.0 0.000 0.171 0.171 16 8 no 0.472 0 0
3 52 ASP QB 47 no 0.0 0.0 0.000 0.891 0.891 24 16 yes 1.082 6 24
3 53 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
3 54 GLY QA 187 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
3 55 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 56 LEU QB 37 no 100.0 0.0 0.000 0.019 0.019 28 24 no 0.373 0 0
3 56 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 38 16 no 0.000 0 0
3 57 ASP QB 73 yes 100.0 86.0 0.317 0.369 0.052 16 0 no 0.719 0 2
3 58 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 58 GLU QG 66 no 15.0 0.0 0.000 5.735 5.735 18 8 yes 3.579 24 60
3 59 LYS QD 158 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.461 0 0
3 59 LYS QE 140 no 5.0 0.0 0.000 5.692 5.692 8 8 yes 2.211 8 8
3 60 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
3 60 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
3 61 LYS QD 192 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 LYS QE 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 63 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
3 63 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 38 20 no 0.000 0 0
3 64 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
3 65 VAL QG 105 no 100.0 0.0 0.000 0.014 0.014 12 0 no 0.320 0 0
3 66 ASN QD 147 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
3 67 GLN QB 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 67 GLN QE 130 no 50.0 100.0 0.062 0.062 0.000 8 0 no 0.007 0 0
3 69 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 70 GLU QB 97 no 100.0 56.8 0.864 1.521 0.657 14 2 no 0.854 0 18
3 70 GLU QG 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 71 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
3 71 LEU QD 3 no 100.0 100.0 6.517 6.518 0.001 53 14 no 0.093 0 0
3 72 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
3 72 LYS QG 143 no 95.0 0.0 0.000 0.084 0.084 6 0 no 0.463 0 0
3 74 ASN QB 57 no 95.0 20.8 22.063 106.252 84.189 20 6 yes 5.238 98 112
3 74 ASN QD 129 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.270 0 0
3 77 TRP QB 128 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
3 78 ARG QB 43 no 100.0 78.9 2.659 3.369 0.710 24 8 no 0.956 0 24
3 79 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
3 79 LEU QD 10 no 95.0 100.0 3.375 3.375 0.000 44 14 no 0.000 0 0
3 81 GLY QA 127 no 80.0 24.1 1.224 5.085 3.860 8 0 yes 3.145 14 26
3 82 GLU QB 17 no 65.0 3.8 0.241 6.376 6.135 38 14 yes 1.924 24 62
3 82 GLU QG 33 yes 100.0 76.4 6.055 7.922 1.867 30 12 no 0.956 0 24
3 83 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
3 83 LEU QD 53 no 100.0 0.0 0.000 0.053 0.053 22 12 no 0.325 0 0
3 85 LYS QE 27 yes 75.0 1.8 2.438 138.751 136.312 36 16 yes 6.889 240 346
3 85 LYS QG 65 no 80.0 0.0 0.000 9.233 9.233 18 8 yes 2.006 14 52
3 86 GLU QB 23 no 15.0 1.6 0.036 2.171 2.136 36 8 yes 2.165 12 22
3 86 GLU QG 9 no 90.0 17.7 4.219 23.878 19.659 44 14 yes 3.513 110 190
3 89 LYS QB 93 yes 90.0 89.9 8.036 8.936 0.901 16 10 no 0.503 0 2
3 89 LYS QD 69 no 85.0 22.4 2.092 9.344 7.252 17 6 yes 2.752 46 80
3 92 ASP QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 94 LYS QB 153 no 100.0 0.0 0.000 0.343 0.343 4 0 yes 1.580 2 6
3 94 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 94 LYS QG 151 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.248 0 0
stop_
save_
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