NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394617 |
1r8u   |
5987 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1r8u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 182
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 6.420
_Stereo_assign_list.Total_e_high_states 287.593
_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 PHE QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 ILE QG 150 no 90.0 100.0 0.039 0.039 0.000 2 0 no 0.000 0 0
1 6 GLU QG 86 no 95.0 99.6 0.107 0.107 0.000 5 0 no 0.078 0 0
1 7 GLU QG 179 no 100.0 100.0 0.659 0.659 0.000 1 0 no 0.000 0 0
1 8 VAL QG 6 no 100.0 100.0 7.908 7.911 0.003 26 1 no 0.083 0 0
1 9 LEU QD 31 no 100.0 100.0 15.435 15.436 0.002 13 7 no 0.094 0 0
1 10 MET QG 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 SER QB 149 no 100.0 100.0 2.479 2.479 0.000 2 0 no 0.040 0 0
1 12 LEU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QD 11 no 100.0 100.0 9.141 9.142 0.001 20 13 no 0.040 0 0
1 13 VAL QG 16 no 100.0 99.9 5.598 5.601 0.004 16 5 no 0.078 0 0
1 14 ILE QG 43 no 100.0 100.0 0.046 0.046 0.000 10 1 no 0.000 0 0
1 15 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 15 GLU QG 73 no 100.0 98.7 0.087 0.089 0.001 6 2 no 0.066 0 0
1 16 MET QB 92 no 100.0 99.9 0.783 0.784 0.000 5 1 no 0.036 0 0
1 16 MET QG 41 no 100.0 0.0 0.000 0.001 0.001 11 5 no 0.061 0 0
1 17 GLY QA 177 no 100.0 100.0 0.052 0.052 0.000 1 0 no 0.262 0 0
1 18 LEU QB 46 no 100.0 99.7 1.732 1.736 0.004 10 6 no 0.164 0 0
1 18 LEU QD 22 no 100.0 99.1 0.145 0.146 0.001 15 8 no 0.061 0 0
1 19 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 ARG QD 146 no 65.0 100.0 0.142 0.142 0.000 2 0 no 0.027 0 0
1 20 ARG QG 176 no 5.0 95.9 0.006 0.006 0.000 1 0 no 0.057 0 0
1 21 ILE QG 24 no 25.0 85.8 0.018 0.021 0.003 14 4 no 0.164 0 0
1 22 LYS QD 121 no 35.0 100.0 0.135 0.135 0.000 4 4 no 0.019 0 0
1 22 LYS QE 98 no 15.0 99.5 0.110 0.110 0.001 5 4 no 0.088 0 0
1 22 LYS QG 61 no 65.0 98.3 0.057 0.058 0.001 7 5 no 0.109 0 0
1 23 GLU QB 66 no 100.0 99.9 0.770 0.771 0.001 6 0 no 0.137 0 0
1 23 GLU QG 76 no 75.0 100.0 1.465 1.465 0.000 6 3 no 0.043 0 0
1 24 LEU QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 3 no 100.0 100.0 8.036 8.038 0.003 31 12 no 0.067 0 0
1 25 PRO QB 72 no 100.0 100.0 0.695 0.695 0.000 6 2 no 0.023 0 0
1 25 PRO QD 13 no 100.0 96.2 0.103 0.107 0.004 19 10 no 0.096 0 0
1 25 PRO QG 80 no 100.0 100.0 1.155 1.155 0.000 6 4 no 0.000 0 0
1 26 GLU QG 108 no 100.0 100.0 2.646 2.646 0.000 4 0 no 0.032 0 0
1 27 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 LEU QD 4 no 100.0 90.9 20.039 22.057 2.018 29 11 no 0.059 0 0
1 28 TRP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 111 no 100.0 100.0 0.121 0.121 0.000 4 1 no 0.000 0 0
1 29 LEU QD 23 no 100.0 100.0 1.558 1.558 0.000 14 2 no 0.000 0 0
1 31 GLN QB 51 no 100.0 100.0 2.521 2.522 0.001 8 0 no 0.064 0 0
1 32 ASN QB 58 no 40.0 7.1 0.011 0.153 0.142 7 3 no 0.092 0 0
1 32 ASN QD 120 yes 100.0 99.8 0.208 0.208 0.000 4 3 no 0.092 0 0
1 33 GLU QB 144 no 100.0 100.0 2.730 2.731 0.000 2 0 no 0.047 0 0
1 34 PHE QB 52 no 100.0 99.3 0.678 0.683 0.005 8 1 no 0.079 0 0
1 34 PHE QD 164 yes 100.0 82.9 1.893 2.283 0.390 2 1 yes 0.714 0 20
1 34 PHE QE 163 no 100.0 100.0 0.002 0.002 0.000 2 1 no 0.055 0 0
1 35 ASP QB 85 no 10.0 73.0 0.002 0.002 0.001 5 0 no 0.075 0 0
1 36 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 CYS QB 142 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 43 LYS QE 182 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LYS QG 181 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 GLN QG 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 GLN QG 162 no 60.0 99.4 0.201 0.202 0.001 2 1 no 0.106 0 0
1 46 PRO QB 141 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.146 0 0
1 46 PRO QD 57 no 90.0 98.8 0.094 0.095 0.001 7 3 no 0.106 0 0
1 46 PRO QG 134 no 100.0 93.8 0.061 0.065 0.004 3 2 no 0.131 0 0
1 48 ARG QD 161 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.039 0 0
1 48 ARG QG 127 no 15.0 97.4 0.020 0.020 0.001 3 1 no 0.077 0 0
1 49 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 3 GLY QA 133 no 45.0 99.8 0.572 0.572 0.001 3 2 no 0.885 0 6
2 4 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 PRO QD 113 no 100.0 57.4 0.774 1.349 0.575 4 2 yes 1.237 6 13
2 4 PRO QG 140 no 85.0 99.9 0.923 0.924 0.001 2 0 no 0.087 0 0
2 7 ASP QB 71 no 100.0 97.6 0.165 0.169 0.004 6 2 no 0.112 0 0
2 8 PRO QB 119 no 90.0 100.0 0.370 0.370 0.000 4 3 no 0.040 0 0
2 8 PRO QD 40 no 100.0 99.5 1.012 1.017 0.005 11 5 no 0.116 0 0
2 8 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 9 GLU QB 160 no 100.0 99.7 0.903 0.905 0.003 2 1 no 0.134 0 0
2 10 LYS QB 167 no 50.0 100.0 0.009 0.009 0.000 2 2 no 0.000 0 0
2 10 LYS QD 159 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 10 LYS QE 81 no 100.0 99.7 1.685 1.690 0.004 6 5 no 0.134 0 0
2 10 LYS QG 158 no 100.0 99.4 0.289 0.290 0.002 2 1 no 0.130 0 0
2 11 ARG QB 70 no 100.0 99.7 2.379 2.385 0.006 6 2 no 0.149 0 0
2 11 ARG QD 97 no 65.0 98.1 0.092 0.094 0.002 5 3 no 0.125 0 0
2 11 ARG QG 132 no 70.0 100.0 0.362 0.362 0.000 3 2 no 0.033 0 0
2 12 LYS QD 157 no 65.0 100.0 0.262 0.262 0.000 2 1 no 0.001 0 0
2 12 LYS QG 91 no 100.0 99.0 0.528 0.533 0.005 5 1 no 0.121 0 0
2 13 LEU QB 35 no 100.0 100.0 0.161 0.161 0.000 12 4 no 0.000 0 0
2 13 LEU QD 7 no 100.0 100.0 8.784 8.788 0.004 26 15 no 0.096 0 0
2 15 GLN QB 54 no 100.0 99.6 1.971 1.978 0.008 7 1 no 0.122 0 0
2 15 GLN QG 56 no 100.0 0.0 0.000 0.001 0.001 7 3 no 0.050 0 0
2 16 GLN QB 39 no 100.0 99.9 0.728 0.728 0.001 11 4 no 0.039 0 0
2 16 GLN QG 48 no 90.0 99.5 1.323 1.330 0.007 9 2 no 0.136 0 0
2 17 GLN QB 174 no 60.0 100.0 0.423 0.423 0.000 1 0 no 0.007 0 0
2 18 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
2 18 LEU QD 37 no 100.0 100.0 12.652 12.652 0.000 11 2 no 0.004 0 0
2 19 VAL QG 9 no 100.0 100.0 3.126 3.127 0.001 24 6 no 0.053 0 0
2 20 LEU QB 30 no 85.0 89.6 0.037 0.042 0.004 13 6 no 0.079 0 0
2 20 LEU QD 8 no 100.0 100.0 8.915 8.917 0.001 26 21 no 0.061 0 0
2 21 LEU QB 44 no 100.0 99.8 1.554 1.558 0.003 10 2 no 0.079 0 0
2 21 LEU QD 26 no 100.0 100.0 10.893 10.894 0.001 14 8 no 0.038 0 0
2 22 LEU QB 19 no 100.0 100.0 0.883 0.883 0.000 15 4 no 0.018 0 0
2 22 LEU QD 10 no 100.0 99.9 3.097 3.099 0.002 20 6 no 0.083 0 0
2 23 HIS QB 27 no 100.0 97.2 0.168 0.173 0.005 13 2 no 0.112 0 0
2 25 HIS QB 173 no 100.0 100.0 0.119 0.119 0.000 1 0 no 0.000 0 0
2 26 LYS QE 53 no 100.0 99.5 1.888 1.897 0.009 7 1 no 0.164 0 0
2 26 LYS QG 96 no 100.0 99.8 1.405 1.407 0.002 5 3 no 0.106 0 0
2 27 CYS QB 83 no 5.0 63.1 0.000 0.000 0.000 5 0 no 0.014 0 0
2 29 ARG QB 118 no 100.0 98.0 0.117 0.119 0.002 4 3 no 0.197 0 0
2 29 ARG QD 79 no 85.0 99.8 1.882 1.885 0.004 6 4 no 0.197 0 0
2 29 ARG QG 166 no 100.0 100.0 0.117 0.117 0.000 2 2 no 0.000 0 0
2 30 ARG QB 131 no 25.0 99.6 0.306 0.307 0.001 3 2 no 0.097 0 0
2 30 ARG QD 112 no 30.0 97.0 0.045 0.047 0.001 4 2 no 0.108 0 0
2 31 GLU QG 95 no 75.0 34.4 0.977 2.839 1.863 5 3 no 0.113 0 0
2 32 GLN QB 42 no 100.0 99.7 1.342 1.346 0.004 10 1 no 0.129 0 0
2 32 GLN QE 165 yes 100.0 100.0 1.859 1.859 0.000 2 2 no 0.055 0 0
2 34 ASN QB 110 no 30.0 99.9 0.211 0.211 0.000 4 1 no 0.065 0 0
2 35 GLY QA 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 36 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 GLU QG 138 no 5.0 99.8 0.004 0.004 0.000 2 0 no 0.011 0 0
2 37 VAL QG 38 no 100.0 100.0 5.041 5.043 0.002 11 3 no 0.097 0 0
2 38 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
2 38 ARG QD 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 41 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 42 LEU QD 14 no 100.0 99.9 2.551 2.553 0.002 18 9 no 0.083 0 0
2 43 PRO QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 46 ARG QB 136 no 100.0 100.0 0.449 0.449 0.000 2 0 no 0.000 0 0
2 46 ARG QD 170 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 48 MET QB 45 no 10.0 42.6 0.000 0.001 0.001 10 6 no 0.061 0 0
2 48 MET QG 32 no 30.0 98.0 0.018 0.019 0.000 13 11 no 0.059 0 0
2 49 LYS QB 109 no 100.0 99.8 0.806 0.807 0.001 4 1 no 0.104 0 0
2 49 LYS QD 156 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 49 LYS QE 36 no 100.0 99.4 1.284 1.292 0.008 12 6 no 0.182 0 0
2 49 LYS QG 69 no 10.0 87.2 0.010 0.011 0.001 6 2 no 0.111 0 0
2 50 ASN QB 17 no 100.0 99.9 2.509 2.511 0.002 16 6 no 0.046 0 0
2 50 ASN QD 60 yes 100.0 99.8 0.538 0.540 0.001 7 4 no 0.048 0 0
2 51 VAL QG 1 no 100.0 99.9 4.077 4.081 0.004 34 12 no 0.063 0 0
2 52 LEU QB 104 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.039 0 0
2 52 LEU QD 18 no 100.0 99.1 11.625 11.728 0.103 15 4 no 0.083 0 0
2 53 ASN QD 68 yes 100.0 99.8 0.167 0.168 0.000 6 1 no 0.072 0 0
2 54 HIS QB 50 no 100.0 100.0 0.908 0.908 0.000 8 0 no 0.021 0 0
2 55 MET QB 21 no 100.0 99.6 1.157 1.161 0.004 15 5 no 0.095 0 0
2 55 MET QG 78 no 100.0 100.0 2.374 2.374 0.000 6 4 no 0.018 0 0
2 57 HIS QB 103 no 100.0 100.0 1.482 1.482 0.000 4 0 no 0.000 0 0
2 58 CYS QB 89 no 95.0 99.0 0.059 0.059 0.001 5 1 no 0.053 0 0
2 59 GLN QB 64 no 100.0 99.9 0.116 0.116 0.000 6 0 no 0.037 0 0
2 61 GLY QA 102 yes 100.0 99.9 0.927 0.928 0.001 4 0 no 0.060 0 0
2 64 CYS QB 135 no 65.0 100.0 0.045 0.045 0.000 2 0 no 0.011 0 0
2 65 GLN QB 67 no 90.0 98.6 0.110 0.112 0.002 6 1 no 0.075 0 0
2 65 GLN QG 124 no 100.0 100.0 0.436 0.436 0.000 3 1 no 0.000 0 0
2 66 VAL QG 15 no 100.0 100.0 7.871 7.872 0.001 17 5 no 0.056 0 0
2 68 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
2 69 CYS QB 28 no 100.0 99.7 1.216 1.219 0.003 13 4 no 0.073 0 0
2 72 SER QB 25 no 100.0 99.9 1.772 1.773 0.001 14 6 no 0.052 0 0
2 73 ARG QB 47 no 100.0 99.8 2.999 3.004 0.005 9 2 no 0.095 0 0
2 73 ARG QD 122 no 85.0 99.9 1.049 1.050 0.001 3 0 no 0.097 0 0
2 75 ILE QG 88 no 100.0 100.0 1.055 1.055 0.000 5 1 no 0.049 0 0
2 76 ILE QG 117 no 100.0 99.9 1.517 1.518 0.002 4 3 no 0.072 0 0
2 77 SER QB 123 no 100.0 100.0 1.277 1.277 0.000 3 1 no 0.000 0 0
2 78 HIS QB 63 no 100.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
2 80 LYS QB 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 80 LYS QD 130 no 100.0 100.0 4.005 4.007 0.002 3 2 no 0.072 0 0
2 80 LYS QE 93 no 100.0 100.0 0.704 0.705 0.000 5 2 no 0.038 0 0
2 80 LYS QG 116 no 100.0 100.0 2.012 2.012 0.000 4 3 no 0.000 0 0
2 81 ASN QB 55 no 35.0 11.4 0.122 1.066 0.944 7 2 no 0.102 0 0
2 81 ASN QD 94 yes 100.0 100.0 2.236 2.237 0.001 5 3 no 0.057 0 0
2 82 CYS QB 101 no 100.0 100.0 0.363 0.363 0.000 4 0 no 0.022 0 0
2 86 ASP QB 59 no 100.0 100.0 0.082 0.082 0.000 7 4 no 0.000 0 0
2 88 PRO QB 75 no 100.0 100.0 5.422 5.424 0.002 6 3 no 0.051 0 0
2 88 PRO QD 155 no 100.0 99.9 1.266 1.268 0.002 2 1 no 0.051 0 0
2 89 VAL QG 5 no 100.0 100.0 18.839 18.841 0.002 27 8 no 0.058 0 0
2 90 CYS QB 100 no 100.0 99.9 0.662 0.663 0.000 4 0 no 0.049 0 0
2 91 LEU QB 34 no 100.0 99.9 3.013 3.016 0.002 12 3 no 0.053 0 0
2 91 LEU QD 12 no 100.0 100.0 4.920 4.922 0.002 19 8 no 0.062 0 0
2 92 PRO QB 77 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.057 0 0
2 92 PRO QD 74 no 100.0 100.0 0.000 0.000 0.000 6 3 no 0.031 0 0
2 92 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 93 LEU QB 29 no 100.0 100.0 0.000 0.000 0.000 13 5 no 0.020 0 0
2 93 LEU QD 2 no 100.0 100.0 7.845 7.848 0.004 33 15 no 0.083 0 0
2 95 ASN QB 20 no 100.0 91.8 1.896 2.066 0.170 15 5 no 0.053 0 0
2 95 ASN QD 33 yes 100.0 99.8 0.175 0.175 0.000 12 2 no 0.030 0 0
2 97 SER QB 62 no 100.0 99.9 3.312 3.314 0.002 6 0 no 0.083 0 0
2 98 ASP QB 87 no 85.0 99.9 1.712 1.713 0.001 5 1 no 0.112 0 0
2 99 LYS QB 99 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.080 0 0
2 99 LYS QD 168 no 80.0 99.9 0.824 0.825 0.001 1 0 no 0.074 0 0
2 99 LYS QE 129 no 85.0 99.8 1.188 1.190 0.002 3 2 no 0.112 0 0
2 99 LYS QG 153 no 35.0 93.1 0.001 0.001 0.000 2 1 no 0.029 0 0
2 100 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 100 ARG QD 152 no 45.0 99.4 0.105 0.106 0.001 2 1 no 0.078 0 0
2 100 ARG QG 180 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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