NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
574578 |
2mhf   |
19621 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 199
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.280
_Stereo_assign_list.Total_e_high_states 272.163
_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 ASN QD 197 no 40.0 100.0 0.099 0.099 0.000 1 0 no 0.016 0 0
1 4 GLU QB 116 no 20.0 99.6 0.012 0.012 0.000 4 0 no 0.030 0 0
1 4 GLU QG 196 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 LEU QB 158 no 100.0 100.0 0.419 0.419 0.000 3 2 no 0.000 0 0
1 5 LEU QD 17 no 100.0 100.0 0.437 0.437 0.000 10 2 no 0.000 0 0
1 6 LEU QB 115 no 100.0 97.8 2.146 2.193 0.048 4 0 no 0.356 0 0
1 6 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 GLN QB 146 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.064 0 0
1 7 GLN QG 180 no 100.0 99.8 1.818 1.820 0.003 2 0 no 0.097 0 0
1 8 LEU QB 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 PRO QB 80 no 100.0 98.3 0.597 0.607 0.010 5 0 no 0.212 0 0
1 10 LEU QB 22 no 100.0 96.8 3.005 3.104 0.099 9 2 no 0.442 0 0
1 10 LEU QD 7 no 100.0 99.4 24.718 24.860 0.143 12 4 no 0.350 0 0
1 11 PHE QB 18 no 100.0 95.8 2.578 2.690 0.112 10 3 no 0.429 0 0
1 11 PHE QD 128 no 100.0 96.2 2.440 2.538 0.097 4 1 no 0.376 0 0
1 12 GLU QB 67 no 100.0 97.3 0.508 0.522 0.014 6 1 no 0.167 0 0
1 12 GLU QG 127 no 100.0 92.8 0.285 0.308 0.022 4 1 no 0.272 0 0
1 13 SER QB 179 no 10.0 33.5 0.000 0.000 0.000 2 0 no 0.022 0 0
1 15 SER QB 126 no 100.0 100.0 2.026 2.026 0.000 4 1 no 0.006 0 0
1 16 ARG QB 90 no 70.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 16 ARG QD 97 no 100.0 99.9 0.184 0.185 0.000 5 2 no 0.047 0 0
1 16 ARG QG 156 no 100.0 98.5 0.183 0.186 0.003 3 1 no 0.116 0 0
1 17 GLY QA 125 no 100.0 100.0 1.544 1.544 0.000 4 1 no 0.006 0 0
1 18 CYS QB 13 no 100.0 99.4 3.184 3.205 0.021 10 1 no 0.212 0 0
1 19 LEU QB 44 no 100.0 99.9 3.094 3.097 0.003 7 1 no 0.114 0 0
1 19 LEU QD 70 no 100.0 99.8 6.829 6.841 0.012 6 2 no 0.239 0 0
1 20 ARG QB 155 no 70.0 92.3 0.389 0.422 0.033 3 1 no 0.191 0 0
1 20 ARG QD 178 no 10.0 92.1 0.002 0.002 0.000 2 0 no 0.055 0 0
1 20 ARG QG 154 no 85.0 96.9 1.279 1.320 0.041 3 1 no 0.280 0 0
1 21 SER QB 145 no 65.0 100.0 0.099 0.099 0.000 3 0 no 0.000 0 0
1 22 LEU QB 79 no 100.0 96.4 0.615 0.638 0.023 5 0 no 0.194 0 0
1 22 LEU QD 9 no 100.0 96.3 6.322 6.562 0.241 11 2 no 0.472 0 0
1 23 SER QB 153 no 100.0 96.7 3.993 4.130 0.137 3 1 no 0.407 0 0
1 24 LEU QB 43 no 100.0 99.5 0.625 0.628 0.003 7 1 no 0.075 0 0
1 24 LEU QD 28 no 100.0 100.0 0.609 0.609 0.000 8 1 no 0.000 0 0
1 25 ILE QG 114 no 100.0 79.6 0.145 0.182 0.037 4 0 no 0.164 0 0
1 26 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 27 LYS QB 78 no 35.0 100.0 0.037 0.037 0.000 5 0 no 0.000 0 0
1 27 LYS QD 144 no 50.0 100.0 0.169 0.169 0.000 3 0 no 0.000 0 0
1 27 LYS QG 177 no 85.0 97.3 0.232 0.238 0.007 2 0 no 0.219 0 0
1 29 SER QB 16 no 100.0 99.3 3.053 3.074 0.021 10 2 no 0.165 0 0
1 30 PHE QB 15 no 100.0 89.5 0.076 0.085 0.009 10 2 no 0.151 0 0
1 30 PHE QD 96 no 75.0 80.7 0.007 0.009 0.002 5 2 no 0.151 0 0
1 31 CYS QB 66 no 100.0 99.7 2.543 2.550 0.007 6 1 no 0.112 0 0
1 33 PRO QB 143 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 PRO QD 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 PRO QG 194 no 100.0 100.0 0.791 0.791 0.000 1 0 no 0.000 0 0
1 34 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 50 no 100.0 96.8 2.428 2.509 0.081 7 2 no 0.255 0 0
1 35 GLU QG 88 no 100.0 85.6 0.157 0.184 0.026 5 1 no 0.155 0 0
1 36 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 36 PHE QD 99 no 70.0 79.8 3.116 3.903 0.787 5 3 yes 2.247 21 25
1 37 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 37 LEU QD 152 no 95.0 99.8 0.861 0.863 0.002 3 1 no 0.081 0 0
1 38 ILE QG 175 no 100.0 92.9 1.026 1.104 0.078 2 0 no 0.390 0 0
1 39 ARG QB 23 no 100.0 92.0 0.849 0.922 0.074 9 3 no 0.386 0 0
1 39 ARG QD 65 no 95.0 97.5 2.634 2.700 0.066 6 1 no 0.293 0 0
1 39 ARG QG 69 no 100.0 96.0 0.311 0.324 0.013 6 2 no 0.158 0 0
1 40 GLN QB 174 no 15.0 84.1 0.008 0.009 0.001 2 0 no 0.074 0 0
1 40 GLN QE 193 no 60.0 100.0 0.132 0.132 0.000 1 0 no 0.006 0 0
1 40 GLN QG 112 no 60.0 99.3 0.213 0.214 0.001 4 0 no 0.104 0 0
1 41 GLY QA 111 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.142 0 0
1 42 ASP QB 36 no 100.0 100.0 0.697 0.697 0.000 7 0 no 0.000 0 0
1 44 LEU QB 98 no 100.0 100.0 0.502 0.502 0.000 5 3 no 0.011 0 0
1 44 LEU QD 32 no 100.0 94.7 0.526 0.555 0.029 8 4 no 0.238 0 0
1 45 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLN QG 192 no 25.0 96.2 0.007 0.007 0.000 1 0 no 0.071 0 0
1 47 ILE QG 59 no 55.0 100.0 0.175 0.175 0.000 6 0 no 0.000 0 0
1 48 TYR QB 109 no 100.0 96.9 3.406 3.514 0.108 4 0 no 0.446 0 0
1 48 TYR QD 95 no 80.0 88.6 12.452 14.061 1.609 5 2 yes 3.374 4 7
1 49 PHE QB 142 no 100.0 97.1 1.116 1.149 0.033 3 0 no 0.227 0 0
1 49 PHE QD 151 no 100.0 99.9 30.893 30.930 0.038 3 1 no 0.244 0 0
1 50 VAL QG 3 no 100.0 99.9 0.021 0.021 0.000 13 0 no 0.017 0 0
1 51 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 SER QB 123 no 100.0 100.0 0.866 0.866 0.000 4 1 no 0.049 0 0
1 53 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 SER QB 94 no 95.0 99.9 0.693 0.693 0.000 5 2 no 0.046 0 0
1 55 MET QB 35 no 95.0 71.5 0.000 0.001 0.000 7 0 no 0.071 0 0
1 55 MET QG 20 no 85.0 98.2 0.271 0.276 0.005 9 0 no 0.114 0 0
1 56 GLU QB 108 no 80.0 97.7 0.180 0.185 0.004 4 0 no 0.154 0 0
1 56 GLU QG 141 no 100.0 98.9 1.820 1.840 0.020 3 0 no 0.203 0 0
1 57 VAL QG 1 no 100.0 100.0 2.379 2.379 0.000 25 6 no 0.000 0 0
1 58 LEU QB 71 no 100.0 99.8 2.034 2.038 0.004 6 3 no 0.137 0 0
1 58 LEU QD 42 no 100.0 100.0 1.914 1.915 0.001 7 1 no 0.069 0 0
1 59 LYS QB 5 no 100.0 63.1 0.009 0.015 0.005 12 2 no 0.140 0 0
1 59 LYS QD 140 no 100.0 100.0 0.093 0.093 0.000 3 0 no 0.000 0 0
1 59 LYS QE 139 no 100.0 99.7 3.093 3.101 0.008 3 0 no 0.140 0 0
1 59 LYS QG 173 no 50.0 98.8 0.015 0.015 0.000 2 0 no 0.054 0 0
1 60 ASP QB 172 no 85.0 99.1 0.020 0.021 0.000 2 0 no 0.060 0 0
1 61 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 63 VAL QG 34 no 100.0 100.0 0.157 0.157 0.000 7 0 no 0.000 0 0
1 64 LEU QB 49 no 100.0 100.0 0.000 0.000 0.000 7 2 no 0.054 0 0
1 64 LEU QD 24 no 100.0 99.6 8.604 8.636 0.031 9 4 no 0.213 0 0
1 66 ILE QG 56 no 100.0 100.0 0.012 0.012 0.000 6 0 no 0.286 0 0
1 67 LEU QB 130 no 95.0 100.0 0.349 0.349 0.000 4 2 no 0.000 0 0
1 67 LEU QD 14 no 100.0 99.8 2.305 2.309 0.004 10 2 no 0.096 0 0
1 68 GLY QA 55 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 69 LYS QB 64 no 15.0 84.0 0.191 0.227 0.036 6 1 no 0.205 0 0
1 69 LYS QD 171 no 65.0 100.0 0.315 0.315 0.000 2 0 no 0.021 0 0
1 69 LYS QE 191 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.015 0 0
1 69 LYS QG 107 no 50.0 100.0 0.156 0.156 0.000 4 0 no 0.000 0 0
1 70 GLY QA 129 no 100.0 80.2 0.159 0.199 0.039 4 2 no 0.244 0 0
1 71 ASP QB 8 no 95.0 100.0 1.891 1.892 0.001 11 1 no 0.071 0 0
1 72 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 72 LEU QD 48 no 95.0 100.0 0.602 0.602 0.000 7 2 no 0.000 0 0
1 73 ILE QG 150 no 75.0 64.8 1.242 1.917 0.675 3 1 no 0.094 0 0
1 74 GLY QA 87 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.014 0 0
1 75 SER QB 26 no 100.0 99.9 3.604 3.606 0.003 8 0 no 0.097 0 0
1 76 ASP QB 63 no 15.0 100.0 0.043 0.043 0.000 6 1 no 0.000 0 0
1 77 SER QB 138 no 45.0 100.0 0.125 0.125 0.000 3 0 no 0.000 0 0
1 78 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 78 LEU QD 47 no 100.0 99.4 7.857 7.906 0.050 7 2 no 0.303 0 0
1 80 LYS QB 137 no 75.0 97.3 0.150 0.154 0.004 3 0 no 0.236 0 0
1 80 LYS QD 190 no 65.0 100.0 0.496 0.496 0.000 1 0 no 0.000 0 0
1 80 LYS QE 189 no 45.0 100.0 0.328 0.328 0.000 1 0 no 0.036 0 0
1 80 LYS QG 170 no 55.0 98.9 0.142 0.144 0.002 2 0 no 0.174 0 0
1 81 GLU QB 188 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 GLN QB 122 no 90.0 87.5 0.308 0.352 0.044 4 1 no 0.364 0 0
1 82 GLN QG 93 no 100.0 92.0 0.366 0.398 0.032 5 2 no 0.364 0 0
1 83 VAL QG 41 no 100.0 100.0 2.234 2.234 0.000 7 1 no 0.000 0 0
1 85 LYS QB 40 no 90.0 96.7 0.395 0.409 0.013 7 1 no 0.183 0 0
1 85 LYS QD 199 no 100.0 98.6 0.424 0.430 0.006 1 1 no 0.119 0 0
1 85 LYS QE 198 no 100.0 98.5 0.397 0.403 0.006 1 1 no 0.119 0 0
1 85 LYS QG 27 no 100.0 86.8 0.080 0.092 0.012 8 1 no 0.126 0 0
1 87 ASN QB 106 no 100.0 100.0 1.990 1.990 0.001 4 0 no 0.052 0 0
1 89 ASN QB 92 no 75.0 99.4 0.394 0.397 0.002 5 2 no 0.102 0 0
1 90 VAL QG 6 no 100.0 98.7 2.478 2.512 0.033 12 3 no 0.326 0 0
1 91 LYS QB 19 no 75.0 75.0 3.736 4.978 1.242 10 4 yes 2.131 10 11
1 91 LYS QD 185 no 95.0 100.0 0.198 0.198 0.000 2 1 no 0.000 0 0
1 91 LYS QE 187 no 55.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
1 91 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 93 LEU QB 149 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 93 LEU QD 39 no 100.0 99.9 1.546 1.547 0.001 7 1 no 0.061 0 0
1 95 TYR QB 38 no 100.0 93.9 1.968 2.096 0.128 7 1 no 0.103 0 0
1 95 TYR QD 121 yes 100.0 100.0 0.124 0.124 0.000 4 1 no 0.000 0 0
1 96 CYS QB 120 no 30.0 97.2 0.093 0.096 0.003 4 1 no 0.082 0 0
1 97 ASP QB 62 no 95.0 100.0 0.743 0.743 0.000 6 1 no 0.018 0 0
1 98 LEU QB 4 no 75.0 94.4 0.016 0.017 0.001 12 2 no 0.087 0 0
1 98 LEU QD 10 no 100.0 99.9 1.457 1.458 0.001 11 4 no 0.072 0 0
1 99 GLN QB 136 no 10.0 99.6 0.000 0.000 0.000 3 0 no 0.001 0 0
1 99 GLN QG 169 no 30.0 100.0 0.012 0.012 0.000 2 0 no 0.000 0 0
1 100 TYR QB 85 no 25.0 41.6 0.008 0.019 0.011 5 1 no 0.192 0 0
1 100 TYR QE 184 yes 95.0 96.2 3.958 4.115 0.157 2 1 yes 1.706 1 1
1 102 SER QB 21 no 95.0 99.9 2.307 2.309 0.002 9 1 no 0.121 0 0
1 103 LEU QB 29 no 100.0 100.0 3.708 3.709 0.001 8 2 no 0.085 0 0
1 103 LEU QD 46 no 70.0 98.5 0.309 0.314 0.005 7 2 no 0.186 0 0
1 104 LYS QB 135 no 70.0 98.8 0.026 0.026 0.000 3 0 no 0.081 0 0
1 104 LYS QG 84 no 25.0 97.5 0.121 0.124 0.003 5 1 no 0.144 0 0
1 105 GLY QA 11 no 100.0 99.3 1.128 1.135 0.008 10 0 no 0.106 0 0
1 106 LEU QB 33 no 100.0 99.3 0.723 0.728 0.005 7 0 no 0.198 0 0
1 106 LEU QD 76 no 90.0 99.3 0.251 0.253 0.002 5 0 no 0.145 0 0
1 107 ARG QB 119 no 90.0 77.7 0.211 0.272 0.061 4 1 no 0.472 0 0
1 107 ARG QD 83 no 100.0 84.9 1.584 1.866 0.282 5 1 no 0.510 0 1
1 107 ARG QG 168 no 95.0 95.9 0.082 0.085 0.003 2 0 no 0.260 0 0
1 108 GLU QB 75 no 100.0 100.0 0.325 0.325 0.000 5 0 no 0.000 0 0
1 108 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 109 VAL QG 54 no 100.0 99.3 13.487 13.580 0.092 6 0 no 0.237 0 0
1 110 LEU QB 12 no 100.0 100.0 0.001 0.001 0.000 10 1 no 0.085 0 0
1 110 LEU QD 2 no 100.0 100.0 1.577 1.577 0.000 20 2 no 0.000 0 0
1 111 ARG QB 183 no 100.0 99.3 0.129 0.130 0.001 2 1 no 0.135 0 0
1 111 ARG QD 182 no 80.0 99.3 0.140 0.141 0.001 2 1 no 0.135 0 0
1 111 ARG QG 74 no 15.0 99.7 0.023 0.023 0.000 5 0 no 0.026 0 0
1 112 LEU QB 53 no 20.0 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0
1 113 TYR QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 PRO QB 133 no 100.0 100.0 1.557 1.557 0.000 3 0 no 0.000 0 0
1 115 GLU QB 105 no 100.0 100.0 0.173 0.173 0.000 4 0 no 0.036 0 0
1 115 GLU QG 166 no 10.0 72.8 0.000 0.000 0.000 2 0 no 0.041 0 0
1 116 TYR QB 52 no 45.0 3.7 0.000 0.010 0.009 6 0 no 0.156 0 0
1 116 TYR QD 165 no 80.0 100.0 0.915 0.915 0.000 2 0 no 0.000 0 0
1 118 GLN QB 118 no 100.0 79.6 0.117 0.147 0.030 4 1 no 0.170 0 0
1 118 GLN QE 164 no 95.0 99.5 0.029 0.029 0.000 2 0 no 0.026 0 0
1 118 GLN QG 61 no 100.0 99.6 1.364 1.369 0.005 6 1 no 0.081 0 0
1 119 LYS QB 104 no 70.0 99.8 0.045 0.045 0.000 4 0 no 0.037 0 0
1 119 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PHE QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 PHE QD 157 no 100.0 99.5 15.484 15.554 0.070 3 2 no 0.303 0 0
1 121 VAL QG 102 no 85.0 100.0 0.142 0.142 0.000 4 0 no 0.000 0 0
1 122 SER QB 73 no 100.0 100.0 0.151 0.151 0.000 5 0 no 0.004 0 0
1 123 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 123 GLU QG 162 no 55.0 100.0 0.254 0.254 0.000 2 0 no 0.000 0 0
1 124 ILE QG 161 no 100.0 94.8 0.168 0.177 0.009 2 0 no 0.164 0 0
1 125 GLN QB 117 no 100.0 92.0 0.434 0.472 0.038 4 1 no 0.257 0 0
1 125 GLN QG 82 no 100.0 92.5 0.870 0.940 0.071 5 1 no 0.278 0 0
1 126 HIS QB 101 no 30.0 66.5 0.048 0.072 0.024 4 0 no 0.194 0 0
1 127 ASP QB 72 no 65.0 98.7 0.011 0.011 0.000 5 0 no 0.049 0 0
1 128 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 128 LEU QD 45 no 85.0 100.0 0.248 0.248 0.000 7 2 no 0.000 0 0
1 130 TYR QB 25 no 100.0 99.8 1.447 1.450 0.004 8 0 no 0.112 0 0
1 130 TYR QD 160 no 60.0 24.1 1.857 7.717 5.860 2 0 yes 4.106 8 8
1 131 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 ASN QD 186 no 65.0 100.0 1.203 1.203 0.000 1 0 no 0.009 0 0
1 132 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 132 LEU QD 37 no 95.0 99.6 1.410 1.416 0.006 7 1 no 0.151 0 0
1 133 ARG QB 148 no 40.0 95.5 0.010 0.011 0.000 3 1 no 0.077 0 0
1 133 ARG QD 91 no 100.0 99.5 0.493 0.496 0.002 5 2 no 0.075 0 0
1 133 ARG QG 181 no 100.0 99.6 0.444 0.446 0.002 2 1 no 0.075 0 0
1 134 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 GLU QG 131 no 60.0 99.9 0.075 0.075 0.000 3 0 no 0.040 0 0
1 135 GLY QA 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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