NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
523409 |
2li5   |
17879 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2li5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 180
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 0.373
_Stereo_assign_list.Total_e_high_states 142.929
_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 2 MET QB 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 3 LYS QB 113 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.132 0 0
1 3 LYS QG 74 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.147 0 0
1 4 SER QB 180 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 6 PHE QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QE 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QG 177 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
1 9 GLU QB 112 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.162 0 0
1 9 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 PRO QD 34 no 100.0 99.9 2.917 2.920 0.003 13 6 no 0.134 0 0
1 11 PRO QG 176 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 12 PHE QB 151 no 100.0 100.0 0.580 0.580 0.000 4 0 no 0.000 0 0
1 13 GLU QG 76 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.067 0 0
1 14 LYS QB 79 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.134 0 0
1 14 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 16 LYS QB 24 no 100.0 100.0 6.384 6.385 0.001 15 2 no 0.060 0 0
1 16 LYS QD 43 no 100.0 99.9 0.604 0.605 0.001 11 0 no 0.042 0 0
1 16 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 16 LYS QG 22 no 100.0 99.6 0.537 0.539 0.002 16 4 no 0.147 0 0
1 18 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 19 SER QB 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 85 no 100.0 100.0 1.111 1.111 0.000 7 0 no 0.044 0 0
1 20 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 21 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QD 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 22 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 24 ASP QB 36 no 100.0 100.0 1.559 1.559 0.000 12 0 no 0.053 0 0
1 25 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 25 ARG QD 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 25 ARG QG 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PHE QB 27 no 100.0 100.0 1.374 1.374 0.000 14 2 no 0.045 0 0
1 27 PRO QB 157 no 100.0 100.0 0.777 0.777 0.000 3 0 no 0.000 0 0
1 27 PRO QD 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PRO QG 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 28 ASN QB 119 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.212 0 0
1 28 ASN QD 87 no 100.0 96.1 0.353 0.367 0.014 7 4 no 0.212 0 0
1 29 ARG QB 44 no 100.0 100.0 2.407 2.407 0.000 11 2 no 0.035 0 0
1 29 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 ILE QG 18 no 100.0 99.8 0.850 0.852 0.002 17 1 no 0.105 0 0
1 31 PRO QB 107 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 31 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.020 0 0
1 31 PRO QG 60 no 100.0 99.5 0.813 0.816 0.004 9 0 no 0.098 0 0
1 32 VAL QG 14 no 5.3 0.0 0.000 0.010 0.010 20 8 no 0.133 0 0
1 33 ILE QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 CYS QB 23 no 100.0 100.0 1.287 1.287 0.000 15 0 no 0.039 0 0
1 35 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.071 0 0
1 36 LYS QB 145 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.210 0 0
1 36 LYS QD 84 no 100.0 99.9 3.695 3.698 0.003 7 0 no 0.102 0 0
1 36 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QB 83 no 100.0 100.0 0.320 0.320 0.000 7 0 no 0.030 0 0
1 38 GLU QG 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.048 0 0
1 39 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QD 106 no 89.5 99.8 0.488 0.489 0.001 6 0 no 0.082 0 0
1 39 LYS QG 55 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.130 0 0
1 40 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.047 0 0
1 42 ILE QG 13 no 100.0 99.4 1.848 1.859 0.011 20 4 no 0.126 0 0
1 43 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 43 PRO QD 6 no 100.0 100.0 1.908 1.908 0.000 24 6 no 0.044 0 0
1 44 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 ILE QG 48 no 100.0 99.9 0.853 0.854 0.001 10 0 no 0.078 0 0
1 47 LYS QE 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 49 LYS QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QD 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 51 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 51 LEU QD 8 no 100.0 0.0 0.000 0.001 0.001 22 6 no 0.047 0 0
1 52 VAL QG 42 no 100.0 0.0 0.000 0.007 0.007 12 4 no 0.137 0 0
1 53 PRO QB 122 no 100.0 100.0 0.595 0.595 0.000 5 0 no 0.010 0 0
1 55 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 20 no 100.0 99.9 2.017 2.019 0.002 17 4 no 0.089 0 0
1 56 LEU QD 9 no 100.0 0.0 0.000 0.001 0.001 22 12 no 0.090 0 0
1 58 VAL QG 1 no 100.0 99.9 32.045 32.061 0.016 38 11 no 0.174 0 0
1 59 GLY QA 33 no 100.0 100.0 2.248 2.249 0.001 13 3 no 0.111 0 0
1 60 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 60 GLN QE 78 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.007 0 0
1 61 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 VAL QG 2 no 100.0 100.0 28.746 28.750 0.004 34 6 no 0.111 0 0
1 63 TYR QB 82 no 100.0 100.0 0.515 0.515 0.000 7 0 no 0.002 0 0
1 64 VAL QG 47 no 94.7 0.0 0.000 0.004 0.004 10 0 no 0.114 0 0
1 65 ILE QG 81 no 100.0 100.0 0.835 0.836 0.000 7 0 no 0.048 0 0
1 66 ARG QB 46 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.089 0 0
1 66 ARG QG 140 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.067 0 0
1 67 LYS QB 71 no 100.0 100.0 1.536 1.537 0.000 8 0 no 0.048 0 0
1 67 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 67 LYS QG 53 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.104 0 0
1 68 ARG QB 80 no 100.0 100.0 1.136 1.136 0.000 7 0 no 0.026 0 0
1 68 ARG QD 31 no 100.0 99.5 0.898 0.903 0.005 13 0 no 0.147 0 0
1 68 ARG QG 30 no 100.0 99.8 1.436 1.438 0.002 13 0 no 0.096 0 0
1 69 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.041 0 0
1 70 MET QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 71 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.059 0 0
1 72 PRO QB 121 no 100.0 100.0 0.769 0.769 0.000 5 0 no 0.000 0 0
1 72 PRO QD 16 no 100.0 99.9 1.494 1.495 0.001 18 6 no 0.065 0 0
1 72 PRO QG 86 no 100.0 100.0 3.299 3.299 0.000 7 2 no 0.093 0 0
1 74 GLU QB 139 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.121 0 0
1 74 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 75 LYS QB 61 no 100.0 99.9 1.092 1.092 0.001 9 2 no 0.075 0 0
1 75 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.047 0 0
1 77 ILE QG 38 no 100.0 100.0 2.108 2.108 0.001 12 1 no 0.041 0 0
1 78 PHE QB 25 no 100.0 99.8 0.750 0.752 0.001 15 4 no 0.070 0 0
1 79 ILE QG 28 no 100.0 99.9 2.933 2.935 0.003 14 4 no 0.101 0 0
1 81 VAL QG 5 no 100.0 0.0 0.000 0.003 0.003 24 6 no 0.080 0 0
1 82 ASN QB 26 no 100.0 100.0 1.460 1.460 0.000 14 2 no 0.014 0 0
1 82 ASN QD 154 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.055 0 0
1 83 ASP QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 LEU QB 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 85 LEU QD 3 no 100.0 0.0 0.000 0.005 0.005 30 14 no 0.121 0 0
1 86 PRO QB 29 no 100.0 99.9 1.229 1.230 0.001 14 7 no 0.064 0 0
1 86 PRO QD 7 no 100.0 100.0 1.914 1.914 0.000 23 6 no 0.051 0 0
1 86 PRO QG 51 no 100.0 97.8 0.695 0.711 0.016 10 3 no 0.175 0 0
1 87 PRO QB 59 no 100.0 100.0 2.832 2.832 0.000 9 0 no 0.023 0 0
1 87 PRO QD 52 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.121 0 0
1 87 PRO QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 91 LEU QB 32 no 100.0 99.9 1.248 1.248 0.001 13 2 no 0.081 0 0
1 91 LEU QD 39 no 0.0 0.0 0.000 0.013 0.013 12 2 no 0.190 0 0
1 92 MET QB 70 no 100.0 100.0 0.948 0.948 0.000 8 0 no 0.058 0 0
1 92 MET QG 41 no 100.0 0.0 0.000 0.085 0.085 12 4 no 0.431 0 0
1 95 ILE QG 37 no 100.0 100.0 1.269 1.269 0.000 12 1 no 0.013 0 0
1 96 TYR QB 19 no 100.0 99.9 1.171 1.172 0.001 17 3 no 0.091 0 0
1 97 GLN QB 69 no 100.0 100.0 1.167 1.168 0.001 8 0 no 0.065 0 0
1 98 GLU QB 58 no 100.0 99.2 1.945 1.961 0.016 9 0 no 0.203 0 0
1 98 GLU QG 45 no 100.0 100.0 1.070 1.070 0.000 10 0 no 0.013 0 0
1 99 HIS QB 15 no 100.0 99.8 1.415 1.419 0.003 18 4 no 0.105 0 0
1 100 LYS QD 120 no 100.0 99.2 1.875 1.889 0.014 5 0 no 0.149 0 0
1 100 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ASP QB 68 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.074 0 0
1 102 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 ASP QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLY QA 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 105 PHE QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LEU QB 10 no 100.0 99.4 1.531 1.541 0.010 21 6 no 0.133 0 0
1 106 LEU QD 12 no 100.0 0.0 0.000 0.005 0.005 20 4 no 0.122 0 0
1 107 TYR QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 VAL QG 11 no 100.0 0.0 0.000 0.009 0.009 20 0 no 0.205 0 0
1 110 TYR QB 17 no 100.0 100.0 2.820 2.820 0.000 17 0 no 0.091 0 0
1 111 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 112 GLY QA 67 no 100.0 100.0 0.791 0.791 0.000 8 0 no 0.019 0 0
1 113 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.028 0 0
1 114 ASN QD 62 no 100.0 100.0 0.606 0.606 0.000 9 4 no 0.055 0 0
1 116 PHE QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 2 PRO QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 MET QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
2 8 LEU QD 65 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.146 0 0
2 10 VAL QG 98 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.052 0 0
2 11 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.057 0 0
2 12 LYS QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
2 12 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
2 13 GLN QB 129 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
2 13 GLN QE 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
2 14 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
2 14 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 15 VAL QG 94 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.101 0 0
2 16 GLU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 GLU QG 93 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.209 0 0
2 17 ARG QB 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
2 17 ARG QG 64 no 100.0 100.0 1.455 1.455 0.000 8 0 no 0.006 0 0
2 18 LEU QB 77 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0
2 18 LEU QD 40 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.103 0 0
2 20 ASN QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 21 ASP QB 91 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
2 22 VAL QG 127 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.229 0 0
2 23 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 26 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 27 ASP QB 126 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
2 29 GLU QB 125 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
2 29 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
2 30 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 31 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
2 32 GLU QB 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
2 32 GLU QG 89 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.258 0 0
2 33 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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