NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571497 |
2mak   |
19363 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mak
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 193
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 9.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 20.550
_Stereo_assign_list.Total_e_high_states 544.640
_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 8 ARG QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 TYR QB 50 no 100.0 97.1 2.316 2.384 0.068 11 1 no 0.132 0 0
1 11 TYR QD 112 yes 100.0 99.8 2.651 2.656 0.005 6 1 no 0.118 0 0
1 11 TYR QE 193 yes 100.0 100.0 0.736 0.736 0.000 1 0 no 0.000 0 0
1 16 LEU QB 89 no 100.0 99.7 6.220 6.237 0.016 8 2 no 0.109 0 0
1 17 GLU QB 188 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 18 GLN QB 137 no 100.0 100.0 0.739 0.739 0.000 4 0 no 0.000 0 0
1 19 VAL QG 15 no 100.0 99.9 11.477 11.483 0.006 17 1 no 0.111 0 0
1 20 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 23 LEU QB 58 no 100.0 99.2 0.807 0.813 0.007 11 6 no 0.112 0 0
1 23 LEU QD 3 no 100.0 99.9 20.646 20.657 0.011 22 6 no 0.125 0 0
1 24 ARG QB 136 no 100.0 100.0 0.521 0.521 0.000 4 0 no 0.027 0 0
1 24 ARG QD 187 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 25 LYS QB 186 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 25 LYS QG 185 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 39 no 100.0 99.5 1.681 1.690 0.008 13 5 no 0.126 0 0
1 29 GLU QB 184 no 90.0 99.0 0.293 0.296 0.003 2 0 no 0.085 0 0
1 30 LEU QB 4 no 100.0 99.7 3.711 3.721 0.011 21 5 no 0.112 0 0
1 30 LEU QD 1 no 100.0 84.5 9.898 11.720 1.822 23 9 no 0.126 0 0
1 31 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 HIS QB 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 SER QB 191 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.080 0 0
1 36 TRP QB 109 no 100.0 100.0 4.955 4.956 0.001 6 0 no 0.043 0 0
1 37 TYR QB 47 yes 95.0 33.2 0.111 0.334 0.223 12 3 no 0.560 0 1
1 37 TYR QD 69 yes 100.0 99.5 13.822 13.896 0.074 10 5 no 0.282 0 0
1 37 TYR QE 79 yes 100.0 92.1 2.264 2.457 0.194 9 4 no 0.491 0 0
1 39 PRO QD 88 no 100.0 99.8 2.600 2.604 0.004 8 2 no 0.129 0 0
1 39 PRO QG 183 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 19 no 100.0 99.9 5.372 5.380 0.008 16 4 no 0.128 0 0
1 42 LEU QD 24 no 100.0 99.9 4.969 4.971 0.003 15 4 no 0.079 0 0
1 45 TRP QB 29 no 100.0 99.9 2.219 2.221 0.002 14 5 no 0.074 0 0
1 46 LEU QD 43 no 100.0 99.9 12.177 12.193 0.015 12 0 no 0.129 0 0
1 47 GLN QB 99 no 100.0 100.0 0.310 0.310 0.000 7 0 no 0.005 0 0
1 48 LEU QB 182 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 134 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.101 0 0
1 50 HIS QB 181 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 51 GLU QG 180 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 52 VAL QG 7 no 100.0 85.6 25.574 29.890 4.316 20 2 no 0.092 0 0
1 54 VAL QG 111 no 100.0 100.0 1.120 1.121 0.000 6 1 no 0.033 0 0
1 56 TYR QB 179 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 56 TYR QD 77 yes 100.0 100.0 15.993 15.995 0.002 9 2 no 0.078 0 0
1 56 TYR QE 144 yes 100.0 99.8 5.359 5.371 0.012 4 2 no 0.245 0 0
1 57 TYR QB 9 no 100.0 90.7 3.301 3.638 0.337 19 9 no 0.245 0 0
1 57 TYR QD 57 yes 100.0 88.0 15.931 18.103 2.172 11 6 no 0.182 0 0
1 57 TYR QE 116 yes 100.0 99.9 3.262 3.266 0.004 5 4 no 0.103 0 0
1 58 ASN QB 108 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.118 0 0
1 59 ILE QG 98 no 100.0 100.0 2.122 2.122 0.000 7 0 no 0.000 0 0
1 60 LYS QE 178 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 60 LYS QG 21 no 100.0 99.5 1.927 1.937 0.010 15 2 no 0.111 0 0
1 61 LYS QB 139 no 100.0 100.0 2.911 2.912 0.001 4 1 no 0.075 0 0
1 61 LYS QD 91 no 100.0 100.0 1.761 1.761 0.000 8 6 no 0.042 0 0
1 61 LYS QG 133 no 100.0 99.9 2.589 2.591 0.002 4 0 no 0.082 0 0
1 63 ASN QB 30 no 100.0 99.8 3.175 3.182 0.008 13 0 no 0.141 0 0
1 65 GLU QB 177 no 100.0 100.0 0.806 0.806 0.000 2 0 no 0.000 0 0
1 67 GLN QG 176 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.131 0 0
1 68 LEU QB 132 no 100.0 99.9 2.850 2.852 0.002 4 0 no 0.095 0 0
1 69 LEU QB 131 no 100.0 100.0 1.168 1.168 0.000 4 0 no 0.000 0 0
1 70 VAL QG 42 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.116 0 0
1 73 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 76 GLU QG 175 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 78 ILE QG 84 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.101 0 0
1 79 LYS QB 174 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 SER QB 64 no 100.0 99.9 0.520 0.521 0.001 10 2 no 0.072 0 0
2 3 GLU QB 71 no 100.0 100.0 1.634 1.635 0.000 9 1 no 0.033 0 0
2 4 LEU QB 147 no 100.0 100.0 0.294 0.294 0.000 4 3 no 0.000 0 0
2 4 LEU QD 36 no 100.0 79.9 6.513 8.151 1.638 13 3 no 0.149 0 0
2 5 ASN QB 63 no 100.0 0.0 0.000 0.024 0.024 10 2 no 0.174 0 0
2 5 ASN QD 83 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.117 0 0
2 6 GLU QB 97 no 100.0 99.8 3.955 3.962 0.007 7 0 no 0.111 0 0
2 6 GLU QG 11 no 100.0 99.3 2.985 3.007 0.022 18 3 no 0.174 0 0
2 7 LEU QB 49 no 100.0 100.0 5.215 5.217 0.002 11 0 no 0.079 0 0
2 7 LEU QD 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 GLU QB 76 no 100.0 99.8 0.301 0.302 0.001 9 2 no 0.035 0 0
2 9 GLU QG 101 no 100.0 99.1 1.009 1.018 0.009 7 1 no 0.089 0 0
2 12 ARG QB 75 no 100.0 100.0 2.978 2.979 0.001 9 2 no 0.073 0 0
2 12 ARG QD 35 no 100.0 99.1 1.592 1.606 0.015 13 3 no 0.147 0 0
2 12 ARG QG 38 no 100.0 99.4 3.639 3.662 0.024 13 4 no 0.164 0 0
2 13 LEU QB 103 no 100.0 99.9 1.326 1.327 0.001 7 3 no 0.056 0 0
2 13 LEU QD 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 14 GLN QB 17 no 100.0 99.9 8.053 8.061 0.008 16 3 no 0.131 0 0
2 14 GLN QE 143 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.116 0 0
2 14 GLN QG 66 no 100.0 99.7 1.458 1.462 0.004 10 3 no 0.093 0 0
2 15 ASP QB 62 no 100.0 99.9 3.259 3.263 0.004 10 2 no 0.127 0 0
2 16 GLN QB 56 no 100.0 99.2 1.286 1.297 0.011 11 6 no 0.138 0 0
2 16 GLN QE 52 no 100.0 99.9 1.924 1.926 0.002 11 2 no 0.096 0 0
2 16 GLN QG 28 no 100.0 99.8 3.296 3.302 0.006 14 5 no 0.135 0 0
2 17 LEU QB 13 no 100.0 99.4 1.765 1.777 0.011 18 5 no 0.113 0 0
2 17 LEU QD 114 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.113 0 0
2 18 ASP QB 96 no 100.0 100.0 0.291 0.291 0.000 7 0 no 0.045 0 0
2 19 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
2 20 ARG QB 46 no 100.0 99.9 9.042 9.048 0.006 12 3 no 0.110 0 0
2 20 ARG QG 26 no 100.0 99.7 2.182 2.188 0.006 15 6 no 0.135 0 0
2 21 GLY QA 34 no 100.0 99.9 4.150 4.152 0.003 13 3 no 0.094 0 0
2 22 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 HIS QB 150 no 100.0 99.8 1.824 1.827 0.004 3 1 no 0.129 0 0
3 8 ARG QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 11 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
3 11 TYR QD 107 yes 100.0 99.8 2.634 2.638 0.005 6 0 no 0.119 0 0
3 11 TYR QE 192 yes 100.0 100.0 0.751 0.751 0.000 1 0 no 0.000 0 0
3 15 GLU QB 148 no 95.0 100.0 1.868 1.868 0.000 3 0 no 0.000 0 0
3 16 LEU QB 87 no 100.0 99.7 6.204 6.220 0.016 8 2 no 0.112 0 0
3 17 GLU QB 169 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
3 18 GLN QB 126 no 100.0 100.0 0.737 0.737 0.000 4 0 no 0.001 0 0
3 19 VAL QG 14 no 100.0 99.9 11.433 11.439 0.006 17 1 no 0.121 0 0
3 20 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
3 23 LEU QB 53 no 100.0 99.1 0.780 0.787 0.007 11 5 no 0.105 0 0
3 23 LEU QD 2 no 100.0 99.9 18.543 18.554 0.011 22 5 no 0.125 0 0
3 24 ARG QB 125 no 100.0 100.0 0.512 0.512 0.000 4 0 no 0.023 0 0
3 24 ARG QD 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
3 25 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
3 25 LYS QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 27 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 29 GLU QB 164 no 90.0 99.2 0.290 0.293 0.002 2 0 no 0.071 0 0
3 30 LEU QB 6 no 100.0 99.7 3.725 3.735 0.010 20 2 no 0.102 0 0
3 30 LEU QD 68 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.120 0 0
3 31 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 33 HIS QB 142 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
3 34 SER QB 190 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.091 0 0
3 36 TRP QB 106 no 100.0 100.0 4.978 4.979 0.001 6 0 no 0.041 0 0
3 37 TYR QB 45 yes 100.0 34.0 0.114 0.335 0.221 12 3 no 0.523 0 1
3 37 TYR QD 67 yes 100.0 99.5 12.853 12.920 0.067 10 4 no 0.281 0 0
3 37 TYR QE 78 yes 100.0 92.8 2.430 2.618 0.188 9 3 no 0.479 0 0
3 39 PRO QD 86 no 100.0 99.9 2.596 2.599 0.004 8 2 no 0.125 0 0
3 39 PRO QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 42 LEU QB 18 no 100.0 99.9 5.319 5.327 0.008 16 4 no 0.124 0 0
3 42 LEU QD 23 no 100.0 99.9 4.949 4.952 0.003 15 4 no 0.082 0 0
3 45 TRP QB 22 no 100.0 99.9 2.200 2.202 0.002 15 4 no 0.068 0 0
3 46 LEU QD 41 no 100.0 99.9 12.082 12.098 0.015 12 0 no 0.128 0 0
3 47 GLN QB 95 no 100.0 100.0 0.333 0.333 0.000 7 0 no 0.007 0 0
3 48 LEU QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 48 LEU QD 123 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
3 50 HIS QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
3 51 GLU QG 160 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
3 52 VAL QG 5 no 100.0 85.7 25.679 29.967 4.288 20 2 no 0.086 0 0
3 54 VAL QG 110 no 100.0 100.0 1.080 1.080 0.000 6 1 no 0.008 0 0
3 56 TYR QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 56 TYR QD 74 yes 100.0 100.0 16.444 16.446 0.002 9 2 no 0.085 0 0
3 56 TYR QE 141 yes 100.0 99.8 5.318 5.329 0.011 4 2 no 0.240 0 0
3 57 TYR QB 8 no 100.0 90.8 3.366 3.707 0.341 19 9 no 0.240 0 0
3 57 TYR QD 55 yes 100.0 87.4 16.009 18.309 2.300 11 6 no 0.168 0 0
3 57 TYR QE 115 yes 100.0 99.9 3.194 3.198 0.004 5 4 no 0.092 0 0
3 58 ASN QB 105 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.126 0 0
3 59 ILE QG 94 no 100.0 100.0 2.106 2.106 0.000 7 0 no 0.000 0 0
3 60 LYS QE 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
3 60 LYS QG 20 no 100.0 99.4 1.964 1.977 0.012 15 2 no 0.142 0 0
3 61 LYS QB 138 no 100.0 100.0 2.887 2.888 0.001 4 1 no 0.061 0 0
3 61 LYS QD 90 no 100.0 100.0 1.880 1.880 0.000 8 6 no 0.047 0 0
3 61 LYS QG 122 no 100.0 99.9 2.553 2.555 0.002 4 0 no 0.073 0 0
3 63 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
3 65 GLU QB 157 no 100.0 100.0 0.818 0.818 0.000 2 0 no 0.000 0 0
3 67 GLN QG 156 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.096 0 0
3 68 LEU QB 121 no 100.0 99.9 2.855 2.857 0.002 4 0 no 0.109 0 0
3 69 LEU QB 120 no 100.0 100.0 1.210 1.210 0.000 4 0 no 0.000 0 0
3 70 VAL QG 40 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.097 0 0
3 73 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
3 76 GLU QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
3 78 ILE QG 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.099 0 0
3 79 LYS QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 82 ARG QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 2 SER QB 61 no 100.0 99.9 0.555 0.555 0.000 10 2 no 0.045 0 0
4 3 GLU QB 70 no 100.0 100.0 1.663 1.663 0.000 9 1 no 0.033 0 0
4 4 LEU QB 146 no 100.0 100.0 0.296 0.296 0.000 4 3 no 0.000 0 0
4 4 LEU QD 33 no 100.0 79.9 6.430 8.044 1.614 13 3 no 0.172 0 0
4 5 ASN QB 60 no 100.0 0.0 0.000 0.024 0.024 10 2 no 0.178 0 0
4 5 ASN QD 80 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.114 0 0
4 6 GLU QB 93 no 100.0 99.8 3.953 3.961 0.007 7 0 no 0.127 0 0
4 6 GLU QG 10 no 100.0 99.3 3.000 3.022 0.022 18 3 no 0.178 0 0
4 7 LEU QB 48 no 100.0 100.0 5.222 5.224 0.003 11 0 no 0.069 0 0
4 7 LEU QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 9 GLU QB 73 no 100.0 99.8 0.324 0.325 0.001 9 2 no 0.043 0 0
4 9 GLU QG 100 no 100.0 99.1 1.012 1.021 0.009 7 1 no 0.090 0 0
4 12 ARG QB 72 no 100.0 100.0 2.965 2.966 0.001 9 2 no 0.081 0 0
4 12 ARG QD 32 no 100.0 99.1 1.596 1.610 0.015 13 3 no 0.154 0 0
4 12 ARG QG 37 no 100.0 99.4 3.646 3.669 0.023 13 4 no 0.167 0 0
4 13 LEU QB 102 no 100.0 99.9 1.379 1.380 0.001 7 3 no 0.053 0 0
4 13 LEU QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
4 14 GLN QB 16 no 100.0 99.9 8.002 8.010 0.008 16 3 no 0.123 0 0
4 14 GLN QE 140 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.100 0 0
4 14 GLN QG 65 no 100.0 99.7 1.521 1.525 0.004 10 3 no 0.098 0 0
4 15 ASP QB 59 no 100.0 99.9 3.223 3.226 0.003 10 2 no 0.089 0 0
4 16 GLN QB 54 no 100.0 99.2 1.296 1.307 0.011 11 6 no 0.143 0 0
4 16 GLN QE 51 no 100.0 99.9 1.867 1.870 0.002 11 2 no 0.094 0 0
4 16 GLN QG 27 no 100.0 99.8 3.340 3.346 0.006 14 5 no 0.135 0 0
4 17 LEU QB 12 no 100.0 99.4 1.766 1.777 0.011 18 5 no 0.119 0 0
4 17 LEU QD 113 no 0.0 0.0 0.000 0.007 0.007 6 2 no 0.119 0 0
4 18 ASP QB 92 no 100.0 99.9 0.282 0.283 0.000 7 0 no 0.051 0 0
4 19 HIS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 20 ARG QB 44 no 100.0 99.9 9.067 9.072 0.005 12 3 no 0.147 0 0
4 20 ARG QG 25 no 100.0 99.7 2.152 2.158 0.006 15 6 no 0.135 0 0
4 21 GLY QA 31 no 100.0 99.9 4.133 4.136 0.003 13 3 no 0.096 0 0
4 22 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 23 HIS QB 149 no 100.0 99.8 1.866 1.870 0.004 3 1 no 0.125 0 0
stop_
save_
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