NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
431457 |
2jq6   |
15279 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jq6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 212
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 12.7
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 15.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 38.535
_Stereo_assign_list.Total_e_high_states 209.464
_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 6 GLU QB 210 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 GLU QG 209 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 LEU QB 208 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 MET QB 195 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 MET QG 212 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 PRO QB 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 SER QB 206 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLN QB 205 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 VAL QG 204 no 80.0 30.1 0.000 0.001 0.001 1 0 no 0.115 0 0
1 14 VAL QG 203 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.098 0 0
1 15 LYS QB 191 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 202 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 GLY QA 190 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PHE QB 177 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 ASP QB 164 no 30.0 97.7 0.363 0.371 0.009 4 1 no 0.276 0 0
1 21 GLY QA 181 no 60.0 100.0 0.067 0.067 0.000 3 1 no 0.000 0 0
1 23 MET QB 169 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 MET QG 197 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ASN QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 201 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 PRO QB 188 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PRO QD 194 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 26 PRO QG 211 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 27 PHE QB 176 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 GLY QA 200 no 30.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 31 TYR QB 143 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLY QA 199 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 GLU QB 187 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.079 0 0
1 33 GLU QG 186 no 30.0 40.3 0.004 0.011 0.007 2 0 no 0.208 0 0
1 34 GLY QA 185 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 156 no 70.0 14.6 0.152 1.040 0.888 5 1 no 0.741 0 2
1 37 GLU QB 155 no 50.0 26.2 0.130 0.497 0.366 5 1 yes 1.210 3 5
1 37 GLU QG 175 no 80.0 82.8 0.017 0.020 0.003 3 0 no 0.326 0 0
1 38 GLY QA 119 no 100.0 99.5 0.755 0.759 0.004 9 3 no 0.081 0 0
1 39 ILE QG 66 no 50.0 84.1 0.789 0.938 0.150 15 3 yes 2.100 3 5
1 40 ASP QB 145 no 60.0 70.6 1.301 1.842 0.541 6 1 no 0.019 0 0
1 41 ASP QB 154 yes 90.0 64.5 0.741 1.149 0.408 5 1 yes 1.467 1 1
1 42 VAL QG 89 no 70.0 61.2 0.927 1.516 0.589 12 2 yes 1.558 2 9
1 43 GLU QB 162 no 60.0 100.0 0.050 0.050 0.000 4 0 no 0.012 0 0
1 43 GLU QG 180 no 100.0 100.0 0.288 0.288 0.000 3 1 no 0.023 0 0
1 44 TRP QB 81 yes 100.0 99.3 0.920 0.927 0.007 13 2 no 0.193 0 0
1 45 VAL QG 58 no 100.0 99.6 9.754 9.791 0.037 16 4 no 0.208 0 0
1 46 VAL QG 2 no 80.0 68.5 0.881 1.287 0.406 51 15 yes 1.889 1 1
1 47 GLY QA 70 no 100.0 96.1 6.709 6.981 0.272 15 7 no 0.437 0 0
1 48 LYS QB 110 no 100.0 86.0 0.610 0.710 0.100 10 1 no 0.356 0 0
1 48 LYS QD 158 yes 90.0 98.4 0.223 0.227 0.004 5 2 no 0.120 0 0
1 48 LYS QE 196 no 60.0 53.3 0.004 0.008 0.004 2 2 no 0.120 0 0
1 48 LYS QG 115 no 70.0 18.6 0.686 3.676 2.991 10 5 yes 2.304 9 9
1 49 ASP QB 113 yes 80.0 77.4 0.887 1.146 0.259 10 3 no 0.482 0 0
1 50 LYS QB 98 no 100.0 91.4 1.345 1.471 0.126 12 7 no 0.437 0 0
1 50 LYS QD 172 yes 100.0 100.0 0.145 0.145 0.000 4 3 no 0.000 0 0
1 50 LYS QE 152 no 50.0 66.6 0.126 0.190 0.063 6 4 no 0.822 0 1
1 50 LYS QG 51 yes 100.0 98.9 1.183 1.197 0.014 18 10 no 0.033 0 0
1 51 PRO QB 97 no 100.0 99.9 1.338 1.338 0.001 12 5 no 0.051 0 0
1 51 PRO QD 36 no 100.0 99.7 1.771 1.775 0.004 22 8 no 0.140 0 0
1 51 PRO QG 168 no 100.0 100.0 0.082 0.082 0.000 4 2 no 0.000 0 0
1 53 TYR QB 40 no 100.0 59.3 0.570 0.961 0.392 20 5 yes 1.210 2 3
1 54 ASP QB 67 no 100.0 99.7 0.200 0.201 0.001 15 4 no 0.023 0 0
1 55 GLU QB 86 no 100.0 99.0 0.461 0.466 0.005 12 1 no 0.110 0 0
1 55 GLU QG 88 no 70.0 69.6 0.893 1.282 0.390 12 2 no 0.626 0 2
1 56 ILE QG 48 no 100.0 100.0 0.092 0.092 0.000 18 2 no 0.000 0 0
1 57 PHE QB 43 no 100.0 100.0 1.032 1.032 0.000 19 1 no 0.049 0 0
1 58 TYR QB 65 no 100.0 100.0 0.828 0.829 0.000 15 1 no 0.037 0 0
1 60 LEU QB 21 no 100.0 98.3 2.870 2.921 0.050 25 12 no 0.106 0 0
1 60 LEU QD 3 no 100.0 99.8 1.124 1.126 0.002 42 12 no 0.079 0 0
1 61 SER QB 134 no 60.0 83.4 1.038 1.244 0.207 8 5 no 0.023 0 0
1 62 PRO QB 19 no 100.0 91.7 1.358 1.481 0.123 25 10 no 0.038 0 0
1 62 PRO QD 17 no 100.0 100.0 1.180 1.180 0.000 26 12 no 0.000 0 0
1 62 PRO QG 30 no 100.0 83.2 0.759 0.912 0.153 23 9 no 0.022 0 0
1 63 VAL QG 75 no 60.0 34.4 1.005 2.924 1.919 14 5 yes 2.260 5 7
1 64 ASN QB 78 no 80.0 51.7 0.219 0.424 0.205 14 7 no 0.534 0 1
1 64 ASN QD 133 yes 100.0 99.8 1.204 1.206 0.002 8 5 no 0.110 0 0
1 65 GLY QA 94 yes 100.0 100.0 0.342 0.342 0.000 12 4 no 0.000 0 0
1 66 LYS QB 83 no 90.0 76.0 0.043 0.057 0.014 13 5 no 0.318 0 0
1 66 LYS QD 141 no 80.0 38.6 0.103 0.268 0.165 7 3 yes 1.027 1 1
1 66 LYS QE 125 no 30.0 6.6 0.129 1.955 1.826 9 6 no 0.748 0 4
1 66 LYS QG 42 no 10.0 60.9 0.424 0.697 0.272 20 10 yes 1.686 3 3
1 67 ILE QG 109 no 50.0 2.9 0.002 0.080 0.077 10 0 no 0.443 0 0
1 69 GLY QA 24 no 100.0 99.2 2.423 2.444 0.021 24 7 no 0.173 0 0
1 71 ASN QB 6 no 40.0 6.6 0.039 0.586 0.547 31 10 yes 1.132 3 8
1 71 ASN QD 76 no 30.0 65.9 0.024 0.036 0.012 14 6 no 0.173 0 0
1 73 LYS QB 45 no 100.0 96.7 1.409 1.457 0.048 19 6 no 0.396 0 0
1 73 LYS QD 118 no 100.0 99.3 2.756 2.777 0.021 9 3 no 0.221 0 0
1 73 LYS QE 72 no 60.0 68.3 0.724 1.061 0.337 15 10 no 0.760 0 4
1 73 LYS QG 57 no 100.0 100.0 0.507 0.507 0.000 17 9 no 0.000 0 0
1 74 LYS QB 122 yes 100.0 89.9 0.157 0.174 0.018 9 5 no 0.194 0 0
1 74 LYS QD 140 no 90.0 98.8 0.004 0.004 0.000 7 3 no 0.097 0 0
1 74 LYS QE 129 yes 80.0 36.2 0.134 0.370 0.236 8 3 no 0.836 0 4
1 74 LYS QG 149 no 90.0 90.5 0.262 0.290 0.028 6 3 no 0.394 0 0
1 75 GLU QB 82 no 80.0 93.4 1.039 1.113 0.074 13 4 no 0.616 0 2
1 75 GLU QG 69 no 60.0 99.3 0.106 0.107 0.001 15 6 no 0.087 0 0
1 76 MET QB 41 no 90.0 72.0 0.412 0.572 0.160 20 8 no 0.103 0 0
1 76 MET QG 52 no 100.0 97.6 0.148 0.151 0.004 17 3 no 0.080 0 0
1 77 VAL QG 29 no 100.0 97.6 5.052 5.175 0.123 23 7 no 0.706 0 1
1 78 LYS QB 138 no 100.0 100.0 0.042 0.042 0.000 7 2 no 0.000 0 0
1 78 LYS QD 127 no 70.0 49.9 0.112 0.224 0.112 8 2 no 0.706 0 1
1 78 LYS QE 139 yes 80.0 34.7 0.530 1.525 0.995 7 3 yes 2.060 2 5
1 78 LYS QG 114 no 70.0 48.8 0.051 0.105 0.054 10 4 no 0.243 0 0
1 79 SER QB 59 no 80.0 57.3 1.251 2.185 0.934 16 5 yes 1.076 1 2
1 80 LYS QB 132 yes 100.0 90.7 0.544 0.599 0.056 8 5 no 0.577 0 1
1 80 LYS QD 167 no 90.0 23.2 0.013 0.056 0.043 4 2 no 0.577 0 1
1 80 LYS QE 198 no 30.0 50.8 0.004 0.007 0.004 1 0 no 0.179 0 0
1 80 LYS QG 179 no 20.0 100.0 0.002 0.002 0.000 3 1 no 0.000 0 0
1 81 LEU QB 50 no 100.0 99.4 0.586 0.589 0.004 18 9 no 0.079 0 0
1 81 LEU QD 38 no 90.0 80.3 3.025 3.768 0.743 21 11 yes 1.525 2 5
1 82 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 82 PRO QD 22 no 100.0 93.2 1.730 1.857 0.126 25 16 no 0.939 0 2
1 82 PRO QG 39 no 100.0 99.8 3.622 3.627 0.006 21 13 no 0.082 0 0
1 83 ASN QB 112 no 100.0 99.9 0.362 0.363 0.000 10 3 no 0.047 0 0
1 83 ASN QD 182 no 90.0 97.6 0.246 0.252 0.006 3 2 no 0.205 0 0
1 85 VAL QG 12 no 100.0 100.0 5.447 5.447 0.000 27 10 no 0.006 0 0
1 86 LEU QB 33 no 30.0 67.8 0.019 0.027 0.009 22 5 no 0.108 0 0
1 86 LEU QD 8 no 70.0 3.9 0.018 0.462 0.444 28 8 yes 1.625 2 2
1 87 GLY QA 103 yes 100.0 98.9 0.964 0.974 0.011 11 4 no 0.327 0 0
1 88 LYS QB 146 no 100.0 100.0 0.575 0.575 0.000 6 2 no 0.000 0 0
1 88 LYS QD 159 no 90.0 80.7 0.383 0.475 0.092 5 4 no 0.905 0 1
1 88 LYS QE 174 no 70.0 1.9 0.002 0.101 0.099 4 4 no 0.000 0 0
1 88 LYS QG 91 yes 90.0 84.7 0.266 0.314 0.048 12 3 no 0.315 0 0
1 89 ILE QG 184 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 TRP QB 14 no 100.0 97.4 2.725 2.796 0.071 26 6 no 0.058 0 0
1 91 LYS QB 142 no 70.0 62.7 0.655 1.044 0.390 6 0 no 0.985 0 5
1 91 LYS QD 166 no 100.0 99.8 0.601 0.602 0.001 4 2 no 0.065 0 0
1 91 LYS QE 171 no 60.0 75.1 0.037 0.049 0.012 4 3 no 0.327 0 0
1 91 LYS QG 93 no 100.0 99.8 1.482 1.485 0.003 12 4 no 0.101 0 0
1 92 LEU QB 34 no 100.0 99.7 0.103 0.104 0.000 22 6 no 0.040 0 0
1 92 LEU QD 11 no 100.0 99.7 1.608 1.612 0.004 28 11 no 0.082 0 0
1 94 ASP QB 27 no 90.0 86.6 0.463 0.534 0.072 23 3 no 0.846 0 1
1 95 VAL QG 10 no 90.0 98.0 3.068 3.131 0.063 28 10 no 0.604 0 2
1 96 ASP QB 87 no 60.0 52.1 0.476 0.914 0.438 12 2 yes 1.368 5 7
1 97 LYS QB 96 no 100.0 95.0 0.273 0.288 0.015 12 5 no 0.380 0 0
1 97 LYS QD 163 no 20.0 63.3 0.025 0.039 0.014 4 1 no 0.380 0 0
1 97 LYS QE 170 no 20.0 83.9 0.046 0.055 0.009 4 3 no 0.214 0 0
1 97 LYS QG 95 no 70.0 67.3 0.571 0.849 0.278 12 5 no 0.846 0 1
1 98 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 99 GLY QA 53 no 100.0 98.0 0.098 0.100 0.002 17 4 no 0.070 0 0
1 100 LEU QB 92 no 100.0 59.5 0.784 1.318 0.534 12 4 no 0.384 0 0
1 100 LEU QD 7 yes 100.0 99.8 2.972 2.977 0.005 29 9 no 0.093 0 0
1 101 LEU QB 9 yes 100.0 85.5 2.126 2.487 0.361 28 10 no 0.048 0 0
1 101 LEU QD 1 no 100.0 99.7 6.206 6.225 0.019 63 18 no 0.156 0 0
1 102 ASP QB 35 no 80.0 76.5 0.743 0.972 0.229 22 8 no 0.951 0 2
1 103 ASP QB 116 no 60.0 60.2 0.007 0.011 0.004 9 1 no 0.261 0 0
1 104 GLU QB 153 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 104 GLU QG 99 no 100.0 88.6 1.439 1.624 0.185 11 2 yes 1.232 1 1
1 105 GLU QB 37 no 100.0 92.6 0.267 0.289 0.021 21 7 no 0.156 0 0
1 105 GLU QG 20 yes 100.0 99.7 1.348 1.351 0.004 25 12 no 0.108 0 0
1 106 PHE QB 31 no 80.0 75.0 0.036 0.048 0.012 22 3 no 0.236 0 0
1 108 LEU QB 18 no 90.0 25.6 0.029 0.114 0.085 25 8 no 0.735 0 2
1 108 LEU QD 4 no 80.0 79.7 0.237 0.297 0.060 37 16 no 0.423 0 0
1 110 ASN QB 32 no 100.0 100.0 1.099 1.099 0.000 22 4 no 0.027 0 0
1 110 ASN QD 157 no 70.0 100.0 0.081 0.081 0.000 5 2 no 0.000 0 0
1 111 HIS QB 16 yes 100.0 99.8 1.257 1.260 0.002 26 10 no 0.122 0 0
1 112 LEU QB 44 no 100.0 100.0 2.368 2.368 0.001 19 4 no 0.041 0 0
1 112 LEU QD 15 no 100.0 100.0 1.911 1.911 0.000 26 10 no 0.000 0 0
1 113 ILE QG 85 yes 80.0 69.3 1.279 1.845 0.566 12 1 yes 1.407 4 4
1 114 LYS QB 151 no 90.0 92.0 0.012 0.013 0.001 6 4 no 0.235 0 0
1 114 LYS QD 131 no 40.0 74.2 0.050 0.068 0.017 8 4 no 0.418 0 0
1 114 LYS QE 124 no 80.0 73.3 0.046 0.062 0.017 9 6 no 0.243 0 0
1 114 LYS QG 63 no 80.0 96.9 0.783 0.808 0.025 16 9 no 0.418 0 0
1 115 VAL QG 28 no 100.0 99.9 17.409 17.435 0.026 23 6 no 0.300 0 0
1 116 LYS QB 68 no 80.0 49.5 0.006 0.013 0.007 15 5 no 0.225 0 0
1 116 LYS QD 128 no 50.0 3.1 0.014 0.448 0.434 8 3 yes 1.628 1 2
1 116 LYS QE 121 no 100.0 99.0 0.578 0.583 0.006 9 5 no 0.805 0 4
1 116 LYS QG 60 no 100.0 100.0 0.347 0.347 0.000 16 6 no 0.013 0 0
1 117 LEU QB 54 no 100.0 99.5 1.669 1.677 0.009 17 6 no 0.000 0 0
1 117 LEU QD 55 yes 100.0 95.1 2.437 2.562 0.125 17 7 yes 1.112 1 1
1 118 GLU QB 111 no 100.0 99.9 0.276 0.276 0.000 10 3 no 0.032 0 0
1 118 GLU QG 46 no 90.0 72.6 0.813 1.119 0.306 19 7 no 0.603 0 1
1 119 GLY QA 117 yes 100.0 99.8 0.209 0.209 0.000 9 2 no 0.034 0 0
1 120 HIS QB 80 no 100.0 41.2 1.302 3.158 1.855 13 2 yes 1.424 9 10
1 121 GLU QB 144 no 100.0 100.0 0.445 0.445 0.000 6 1 no 0.000 0 0
1 121 GLU QG 137 yes 90.0 92.0 0.910 0.989 0.079 7 0 no 0.884 0 1
1 122 LEU QB 56 yes 100.0 99.6 0.821 0.824 0.003 17 8 no 0.154 0 0
1 122 LEU QD 71 yes 80.0 74.1 0.307 0.415 0.107 15 9 yes 1.006 1 1
1 123 PRO QB 106 no 100.0 99.9 0.238 0.238 0.000 11 5 no 0.033 0 0
1 123 PRO QD 47 no 100.0 99.2 0.184 0.185 0.001 19 11 no 0.154 0 0
1 123 PRO QG 84 no 70.0 70.8 1.297 1.832 0.535 13 7 yes 1.749 7 7
1 125 ASP QB 49 no 80.0 57.5 1.999 3.479 1.480 18 5 yes 1.468 7 13
1 126 LEU QB 105 no 100.0 100.0 2.386 2.386 0.001 11 5 no 0.044 0 0
1 126 LEU QD 77 no 70.0 10.5 0.098 0.940 0.842 14 7 yes 0.646 0 5
1 127 PRO QB 61 no 100.0 98.4 0.794 0.807 0.013 16 8 no 0.123 0 0
1 127 PRO QD 23 no 100.0 90.9 1.683 1.851 0.168 25 20 no 0.941 0 2
1 127 PRO QG 62 no 100.0 99.7 1.432 1.437 0.004 16 9 no 0.086 0 0
1 128 PRO QB 104 no 90.0 21.2 0.012 0.057 0.045 11 5 no 0.000 0 0
1 128 PRO QD 79 no 100.0 100.0 1.451 1.451 0.000 14 8 no 0.009 0 0
1 128 PRO QG 107 no 100.0 48.2 0.455 0.943 0.488 11 6 no 0.095 0 0
1 129 HIS QB 101 no 40.0 42.4 0.004 0.010 0.006 11 3 no 0.136 0 0
1 130 LEU QB 26 no 90.0 73.3 2.433 3.319 0.887 24 11 no 0.643 0 1
1 130 LEU QD 5 no 80.0 62.7 1.957 3.120 1.163 35 14 yes 1.475 3 5
1 131 VAL QG 25 no 70.0 1.3 0.020 1.516 1.496 24 10 yes 1.383 8 14
1 132 PRO QB 123 no 100.0 100.0 0.794 0.794 0.000 9 6 no 0.009 0 0
1 132 PRO QD 13 no 50.0 4.1 0.025 0.618 0.593 27 22 yes 1.188 4 5
1 132 PRO QG 135 no 70.0 94.8 0.254 0.268 0.014 8 6 no 0.128 0 0
1 133 PRO QB 161 no 10.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 PRO QD 100 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.047 0 0
1 133 PRO QG 165 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 134 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 135 LYS QB 74 no 70.0 46.9 0.364 0.777 0.412 14 5 no 0.200 0 0
1 135 LYS QD 120 no 70.0 46.7 0.094 0.201 0.107 9 5 no 0.165 0 0
1 135 LYS QE 150 no 70.0 42.9 0.283 0.658 0.376 6 4 no 0.718 0 1
1 135 LYS QG 73 no 70.0 75.7 0.431 0.569 0.139 14 4 yes 1.421 1 7
1 136 ARG QB 126 no 50.0 17.7 0.034 0.191 0.158 8 2 no 0.202 0 0
1 136 ARG QD 102 no 40.0 74.4 0.100 0.135 0.035 11 4 no 0.567 0 1
1 136 ARG QG 148 yes 90.0 99.8 0.618 0.620 0.001 6 3 no 0.093 0 0
1 136 ARG QH1 193 no 50.0 22.9 0.647 2.830 2.183 2 1 yes 1.660 4 5
1 136 ARG QH2 183 yes 100.0 99.9 0.153 0.153 0.000 3 3 no 0.042 0 0
1 137 ARG QB 130 no 40.0 74.4 0.075 0.102 0.026 8 4 no 0.510 0 1
1 137 ARG QD 108 no 80.0 51.4 2.340 4.548 2.209 11 8 yes 2.317 6 8
1 137 ARG QG 147 yes 80.0 33.3 0.105 0.316 0.211 6 3 yes 1.107 1 3
1 137 ARG QH2 173 no 100.0 100.0 0.069 0.069 0.000 4 4 no 0.510 0 1
1 138 HIS QB 136 no 80.0 99.9 0.132 0.132 0.000 7 0 no 0.031 0 0
1 139 GLU QB 192 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 139 GLU QG 178 no 10.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
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