NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
619201 |
5lgf   |
25770 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lgf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 184
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 28.962
_Stereo_assign_list.Total_e_high_states 521.812
_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 1 MET QB 87 no 95.0 93.6 0.030 0.033 0.002 5 3 no 0.203 0 0
1 1 MET QG 70 no 100.0 98.7 0.274 0.278 0.004 6 3 no 0.203 0 0
1 2 ARG QB 51 no 90.0 99.1 1.475 1.489 0.014 7 2 no 0.344 0 0
1 2 ARG QD 159 no 100.0 98.8 0.001 0.001 0.000 2 2 no 0.114 0 0
1 2 ARG QG 99 no 90.0 98.7 0.753 0.763 0.010 4 0 no 0.213 0 0
1 3 PHE QB 14 no 35.0 24.2 0.017 0.068 0.052 12 0 no 0.472 0 0
1 3 PHE QD 101 no 100.0 99.8 6.492 6.502 0.010 4 1 no 0.209 0 0
1 3 PHE QE 86 no 100.0 99.9 17.092 17.103 0.012 5 3 no 0.177 0 0
1 4 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 GLN QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 182 no 30.0 77.6 0.036 0.047 0.011 1 0 no 0.348 0 0
1 6 TYR QB 22 no 100.0 99.8 0.965 0.967 0.002 10 1 no 0.116 0 0
1 6 TYR QD 109 no 100.0 99.9 9.111 9.123 0.012 4 3 no 0.261 0 0
1 6 TYR QE 54 no 100.0 99.9 20.102 20.120 0.018 7 3 no 0.217 0 0
1 7 VAL QG 5 no 100.0 99.8 17.252 17.286 0.034 22 9 no 0.261 0 0
1 8 ASP QB 98 no 100.0 99.6 2.247 2.257 0.010 4 0 no 0.143 0 0
1 9 GLU QB 150 no 30.0 100.0 0.418 0.418 0.000 2 0 no 0.006 0 0
1 9 GLU QG 123 no 65.0 58.4 0.010 0.017 0.007 3 0 no 0.158 0 0
1 10 ASN QB 20 no 20.0 47.4 0.006 0.012 0.006 11 4 no 0.091 0 0
1 10 ASN QD 44 no 0.0 0.0 0.000 0.057 0.057 8 4 no 0.343 0 0
1 11 LYS QB 66 no 100.0 98.7 2.557 2.590 0.033 6 1 no 0.266 0 0
1 12 SER QB 61 no 100.0 97.7 0.199 0.204 0.005 6 0 no 0.111 0 0
1 13 SER QB 41 no 100.0 98.4 0.983 0.999 0.016 8 3 no 0.167 0 0
1 14 ASP QB 181 no 40.0 40.2 0.002 0.006 0.003 1 0 no 0.120 0 0
1 15 ASP QB 65 no 55.0 79.4 0.012 0.015 0.003 6 1 no 0.107 0 0
1 16 PHE QB 24 no 85.0 75.5 0.022 0.029 0.007 10 2 no 0.160 0 0
1 16 PHE QD 69 no 100.0 97.5 22.684 23.255 0.571 6 3 yes 0.890 0 19
1 16 PHE QE 84 no 100.0 99.9 40.030 40.071 0.041 5 2 no 0.266 0 0
1 17 GLU QB 85 no 100.0 100.0 0.652 0.652 0.000 5 3 no 0.000 0 0
1 17 GLU QG 83 no 100.0 99.2 1.849 1.864 0.014 5 2 no 0.173 0 0
1 18 PRO QB 79 no 100.0 100.0 0.079 0.079 0.000 5 1 no 0.283 0 0
1 18 PRO QD 21 no 100.0 98.2 1.060 1.080 0.020 11 5 no 0.173 0 0
1 18 PRO QG 131 no 100.0 100.0 0.078 0.078 0.000 3 3 no 0.283 0 0
1 19 LEU QB 18 no 100.0 100.0 0.045 0.045 0.000 11 2 no 0.214 0 0
1 19 LEU QD 15 no 100.0 99.9 9.316 9.329 0.012 12 2 no 0.224 0 0
1 21 HIS QB 74 no 100.0 90.0 0.510 0.567 0.057 5 0 no 0.311 0 0
1 22 ASP QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 16 no 100.0 91.6 0.186 0.203 0.017 12 3 no 0.146 0 0
1 23 LEU QD 2 no 100.0 99.9 10.140 10.147 0.007 25 11 no 0.257 0 0
1 24 PHE QB 39 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 24 PHE QD 43 no 100.0 100.0 14.953 14.954 0.000 8 4 no 0.069 0 0
1 24 PHE QE 40 no 100.0 100.0 34.101 34.101 0.000 8 3 no 0.033 0 0
1 25 GLU QB 60 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 28 TRP QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 122 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 148 no 95.0 84.8 0.013 0.015 0.002 2 0 no 0.215 0 0
1 33 ARG QD 180 no 75.0 98.0 0.417 0.425 0.008 1 0 no 0.290 0 0
1 33 ARG QG 147 no 95.0 12.0 0.001 0.009 0.008 2 0 no 0.405 0 0
1 34 GLU QB 95 no 100.0 99.8 0.116 0.116 0.000 4 0 no 0.064 0 0
1 34 GLU QG 179 no 80.0 60.8 0.055 0.091 0.036 1 0 no 0.426 0 0
1 36 TRP QB 34 no 35.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 ILE QG 9 no 100.0 100.0 0.029 0.029 0.000 13 0 no 0.174 0 0
1 38 GLU QB 78 no 85.0 90.4 0.275 0.304 0.029 5 1 no 0.398 0 0
1 38 GLU QG 127 no 100.0 92.4 0.347 0.375 0.028 3 1 no 0.398 0 0
1 39 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 VAL QG 17 no 100.0 99.9 7.885 7.895 0.010 11 2 no 0.262 0 0
1 41 LYS QB 73 no 10.0 99.4 0.003 0.003 0.000 5 0 no 0.018 0 0
1 42 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 178 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.021 0 0
1 44 LYS QD 177 no 20.0 97.9 0.138 0.141 0.003 1 0 no 0.198 0 0
1 45 ILE QG 100 no 75.0 94.6 0.600 0.634 0.034 4 1 no 0.348 0 0
1 46 PRO QB 107 no 85.0 99.5 0.066 0.066 0.000 4 2 no 0.081 0 0
1 46 PRO QD 26 no 80.0 94.4 0.172 0.182 0.010 10 5 no 0.321 0 0
1 46 PRO QG 46 no 80.0 98.6 0.574 0.583 0.008 8 6 no 0.163 0 0
1 47 SER QB 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 LEU QB 82 no 100.0 99.5 0.270 0.272 0.001 5 2 no 0.163 0 0
1 49 LEU QD 3 yes 100.0 96.4 6.339 6.573 0.234 23 11 no 0.548 0 4
1 50 VAL QG 10 no 100.0 100.0 7.464 7.464 0.000 13 1 no 0.000 0 0
1 51 LYS QB 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 LYS QG 146 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 52 PRO QB 145 no 100.0 99.8 1.829 1.832 0.004 2 0 no 0.154 0 0
1 52 PRO QD 11 no 95.0 76.9 0.008 0.011 0.002 13 4 no 0.192 0 0
1 52 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 ASN QB 144 no 95.0 96.7 0.376 0.389 0.013 2 0 no 0.499 0 0
1 54 TYR QB 30 no 100.0 92.0 0.059 0.064 0.005 9 3 no 0.132 0 0
1 54 TYR QD 68 no 100.0 100.0 6.570 6.570 0.000 6 3 no 0.065 0 0
1 54 TYR QE 126 no 100.0 100.0 16.440 16.446 0.006 3 1 no 0.144 0 0
1 55 SER QB 33 no 100.0 99.8 0.691 0.692 0.001 8 0 no 0.064 0 0
1 56 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 GLU QG 81 no 50.0 95.7 0.427 0.446 0.019 5 2 no 0.249 0 0
1 58 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LEU QB 50 no 100.0 100.0 0.107 0.107 0.000 7 2 no 0.000 0 0
1 59 LEU QD 8 no 100.0 99.9 20.090 20.110 0.020 16 6 no 0.185 0 0
1 60 ILE QG 121 no 10.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 61 ASP QB 120 no 85.0 99.8 1.707 1.710 0.003 3 0 no 0.118 0 0
1 62 MET QG 174 no 55.0 40.6 0.048 0.119 0.071 1 0 no 0.485 0 0
1 63 LEU QB 49 no 100.0 100.0 0.006 0.006 0.000 7 1 no 0.166 0 0
1 63 LEU QD 12 no 100.0 99.7 9.757 9.788 0.031 13 5 no 0.305 0 0
1 65 GLY QA 119 no 100.0 100.0 0.677 0.677 0.000 3 0 no 0.000 0 0
1 66 TYR QB 67 no 65.0 100.0 0.075 0.075 0.000 6 2 no 0.000 0 0
1 66 TYR QD 55 no 100.0 99.8 32.306 32.366 0.060 7 5 no 0.309 0 0
1 66 TYR QE 106 no 100.0 100.0 15.176 15.176 0.000 4 2 no 0.081 0 0
1 67 LEU QD 64 no 100.0 99.8 3.206 3.213 0.007 6 1 no 0.180 0 0
1 77 ILE QG 118 no 5.0 65.4 0.008 0.012 0.004 3 0 no 0.282 0 0
1 78 ASN QB 173 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 GLY QA 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 141 no 80.0 100.0 0.340 0.340 0.000 2 0 no 0.000 0 0
1 84 ASP QB 140 no 60.0 74.3 0.047 0.063 0.016 2 0 no 0.311 0 0
1 85 ASP QB 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 LEU QB 105 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.097 0 0
1 86 LEU QD 104 no 100.0 99.1 7.386 7.453 0.067 4 2 no 0.340 0 0
1 87 GLU QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 ILE QG 117 no 10.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 90 ASN QB 130 no 25.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
1 90 ASN QD 45 no 95.0 79.4 0.030 0.038 0.008 8 6 no 0.151 0 0
1 91 SER QB 139 no 50.0 17.3 0.000 0.000 0.000 2 0 no 0.028 0 0
1 92 TYR QB 116 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 TYR QD 138 no 100.0 99.9 13.647 13.661 0.014 2 0 no 0.282 0 0
1 94 PHE QB 80 no 15.0 100.0 0.024 0.024 0.000 5 2 no 0.011 0 0
1 94 PHE QD 103 no 95.0 98.5 1.261 1.281 0.020 4 2 no 0.428 0 0
1 95 LYS QG 170 no 65.0 96.3 0.073 0.075 0.003 1 0 no 0.219 0 0
1 100 VAL QG 25 no 60.0 9.0 1.147 12.814 11.667 10 4 yes 2.139 35 57
1 102 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 103 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 103 LEU QD 29 no 35.0 16.0 0.354 2.206 1.852 9 2 yes 2.650 8 15
1 104 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 104 LEU QD 1 no 100.0 74.8 14.968 20.000 5.031 27 12 yes 2.608 41 54
1 105 LYS QB 92 no 10.0 61.4 0.002 0.003 0.001 4 0 no 0.122 0 0
1 106 SER QB 129 no 70.0 89.2 0.083 0.093 0.010 3 2 no 0.225 0 0
1 107 PRO QB 156 no 100.0 100.0 0.163 0.163 0.000 2 1 no 0.000 0 0
1 107 PRO QD 88 no 100.0 97.4 0.369 0.379 0.010 5 4 no 0.225 0 0
1 107 PRO QG 125 no 100.0 99.7 0.529 0.531 0.001 3 1 no 0.058 0 0
1 108 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 PHE QB 77 no 80.0 99.6 0.738 0.741 0.003 5 1 no 0.107 0 0
1 109 PHE QD 128 no 90.0 99.8 0.267 0.268 0.000 3 2 no 0.073 0 0
1 109 PHE QE 157 no 45.0 99.9 1.015 1.016 0.001 2 2 no 0.085 0 0
1 110 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 LEU QB 37 no 85.0 100.0 0.255 0.255 0.000 8 2 no 0.000 0 0
1 112 VAL QG 7 no 100.0 99.9 11.499 11.507 0.008 17 6 no 0.257 0 0
1 113 HIS QB 91 no 10.0 67.1 0.000 0.000 0.000 4 0 no 0.028 0 0
1 115 ILE QG 13 no 100.0 100.0 3.504 3.504 0.000 12 0 no 0.000 0 0
1 116 ILE QG 31 no 55.0 100.0 0.020 0.020 0.000 8 0 no 0.000 0 0
1 117 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 119 GLU QB 76 no 100.0 98.7 2.539 2.571 0.032 5 1 no 0.348 0 0
1 119 GLU QG 90 no 85.0 82.7 0.109 0.131 0.023 4 0 no 0.318 0 0
1 121 PHE QB 35 no 95.0 97.0 0.023 0.024 0.001 8 1 no 0.220 0 0
1 121 PHE QD 124 no 100.0 100.0 28.614 28.622 0.008 3 1 no 0.159 0 0
1 121 PHE QE 184 no 100.0 100.0 0.014 0.014 0.000 1 1 no 0.095 0 0
1 122 LEU QB 48 no 60.0 100.0 0.005 0.005 0.000 7 1 no 0.000 0 0
1 122 LEU QD 19 no 100.0 98.7 4.888 4.952 0.065 11 4 no 0.318 0 0
1 123 ASP QB 28 no 100.0 98.0 0.755 0.770 0.015 9 0 no 0.249 0 0
1 124 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 124 LEU QD 4 yes 100.0 52.9 3.280 6.201 2.921 22 9 yes 2.615 13 23
1 125 LEU QB 52 no 5.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 125 LEU QD 6 no 80.0 28.1 1.894 6.741 4.848 18 11 yes 2.880 20 28
1 127 ASN QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 TYR QB 23 no 100.0 99.3 3.148 3.171 0.023 10 2 no 0.213 0 0
1 128 TYR QD 137 no 100.0 99.9 14.812 14.827 0.015 2 0 no 0.327 0 0
1 129 SER QB 36 no 25.0 7.3 0.004 0.052 0.048 8 2 no 0.297 0 0
1 131 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 132 MET QB 47 no 80.0 100.0 0.138 0.138 0.000 7 1 no 0.000 0 0
1 132 MET QG 63 no 80.0 25.8 0.098 0.381 0.283 6 1 no 0.449 0 0
1 133 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 136 TYR QB 113 no 85.0 77.6 0.017 0.022 0.005 3 0 no 0.172 0 0
1 136 TYR QD 112 no 100.0 100.0 7.290 7.290 0.000 3 0 no 0.040 0 0
1 137 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 LEU QD 27 no 50.0 79.0 0.262 0.331 0.070 9 0 no 0.544 0 1
1 138 TRP QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 LEU QB 135 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 LEU QD 56 no 60.0 95.9 0.416 0.434 0.018 6 0 no 0.256 0 0
1 142 ASN QB 155 no 90.0 59.1 0.005 0.008 0.003 2 1 no 0.357 0 0
1 142 ASN QD 183 no 35.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
1 144 SER QB 167 no 100.0 99.7 0.258 0.259 0.001 1 0 no 0.097 0 0
1 145 ASN QB 166 no 80.0 99.2 0.214 0.215 0.002 1 0 no 0.136 0 0
1 146 TYR QB 134 no 70.0 87.6 0.058 0.066 0.008 2 0 no 0.124 0 0
1 146 TYR QD 165 no 100.0 100.0 7.953 7.956 0.003 1 0 no 0.158 0 0
1 147 LYS QB 164 no 70.0 69.0 0.006 0.008 0.003 1 0 no 0.119 0 0
1 150 CYS QB 163 no 80.0 99.7 0.217 0.218 0.001 1 0 no 0.088 0 0
1 152 SER QB 162 no 90.0 100.0 0.162 0.162 0.000 1 0 no 0.023 0 0
1 153 SER QB 161 no 80.0 99.5 0.217 0.218 0.001 1 0 no 0.090 0 0
1 155 ASN QB 160 no 15.0 25.2 0.006 0.022 0.017 1 0 no 0.469 0 0
1 156 LEU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 156 LEU QD 153 no 85.0 100.0 1.487 1.487 0.000 2 1 no 0.000 0 0
1 157 TYR QB 71 no 60.0 89.2 0.074 0.083 0.009 5 0 no 0.207 0 0
1 157 TYR QD 133 no 100.0 99.1 4.318 4.358 0.041 2 0 no 0.295 0 0
1 158 PHE QB 75 no 30.0 31.9 0.013 0.040 0.027 5 1 no 0.406 0 0
1 158 PHE QD 152 no 100.0 98.1 1.651 1.682 0.032 2 1 no 0.406 0 0
1 159 GLN QB 111 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 159 GLN QG 132 no 50.0 97.4 0.106 0.109 0.003 2 0 no 0.208 0 0
stop_
save_
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