NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614814 |
2nce   |
26016 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nce
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 196
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 19.4
_Stereo_assign_list.Deassign_count 49
_Stereo_assign_list.Deassign_percentage 25.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 96.750
_Stereo_assign_list.Total_e_high_states 273.791
_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 3 GLU QB 98 no 40.0 14.0 0.058 0.418 0.359 7 1 no 0.333 0 0
1 3 GLU QG 161 yes 85.0 78.5 0.482 0.613 0.132 3 2 yes 1.320 1 2
1 4 LYS QD 171 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 LYS QE 170 no 30.0 49.6 0.205 0.414 0.209 2 1 yes 1.669 2 2
1 4 LYS QG 185 no 25.0 6.0 0.004 0.061 0.058 1 0 no 0.961 0 1
1 5 ARG QB 184 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ARG QD 155 no 35.0 90.4 0.252 0.279 0.027 3 0 no 0.543 0 1
1 6 GLY QA 66 yes 100.0 78.2 6.707 8.580 1.872 10 2 no 0.228 0 0
1 7 ARG QB 116 no 80.0 94.4 1.112 1.178 0.066 6 1 no 0.629 0 4
1 7 ARG QG 196 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 ILE QG 154 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.257 0 0
1 9 TYR QE 85 yes 95.0 99.8 5.829 5.841 0.012 8 2 no 0.464 0 0
1 10 LEU QB 23 yes 100.0 91.5 3.083 3.368 0.285 16 5 no 0.076 0 0
1 10 LEU QD 6 no 65.0 51.0 5.569 10.919 5.350 24 9 yes 3.263 48 76
1 11 LYS QB 9 yes 95.0 85.9 0.464 0.540 0.076 20 9 no 0.648 0 1
1 11 LYS QD 195 no 90.0 66.5 0.029 0.043 0.014 1 1 no 0.000 0 0
1 11 LYS QE 61 no 75.0 32.5 3.991 12.294 8.303 11 5 yes 1.733 11 18
1 11 LYS QG 142 no 90.0 97.7 0.047 0.048 0.001 4 1 no 0.687 0 1
1 13 GLU QB 167 no 100.0 99.8 1.024 1.026 0.002 2 0 no 0.121 0 0
1 13 GLU QG 160 yes 100.0 99.9 1.277 1.278 0.001 3 2 no 0.065 0 0
1 14 VAL QG 79 no 60.0 14.4 1.186 8.208 7.022 9 3 yes 1.960 33 40
1 16 ASP QB 16 yes 95.0 100.0 0.354 0.354 0.000 17 6 no 0.002 0 0
1 17 GLU QB 107 no 50.0 19.5 0.150 0.769 0.620 7 4 no 0.460 0 0
1 17 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 LYS QB 97 no 55.0 35.6 0.164 0.461 0.297 7 1 no 0.684 0 12
1 18 LYS QD 49 no 50.0 28.9 0.249 0.861 0.612 12 7 yes 1.926 6 18
1 18 LYS QG 121 no 55.0 3.7 0.018 0.471 0.454 6 3 yes 1.167 3 13
1 19 LEU QB 78 no 90.0 83.7 0.346 0.413 0.068 9 3 no 0.000 0 0
1 19 LEU QD 14 no 90.0 86.4 10.725 12.406 1.681 17 4 yes 1.833 12 16
1 20 HIS QB 94 yes 100.0 100.0 0.516 0.516 0.000 7 0 no 0.000 0 0
1 21 VAL QG 88 yes 95.0 86.2 0.941 1.091 0.150 8 3 yes 1.214 2 2
1 23 VAL QG 10 no 95.0 91.3 8.386 9.182 0.797 19 9 yes 1.887 3 5
1 24 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 24 ARG QG 131 no 25.0 100.0 0.056 0.056 0.000 5 2 no 0.000 0 0
1 25 ASP QB 24 yes 100.0 97.0 1.445 1.489 0.044 16 6 no 0.723 0 2
1 27 LYS QB 71 yes 90.0 82.7 0.892 1.080 0.187 10 3 no 0.982 0 6
1 27 LYS QD 193 no 95.0 53.9 0.021 0.038 0.018 1 1 no 0.011 0 0
1 27 LYS QE 48 no 55.0 11.5 0.829 7.186 6.357 12 7 yes 2.754 15 29
1 27 LYS QG 39 yes 95.0 57.6 0.174 0.301 0.128 13 4 yes 1.241 1 2
1 28 ASN QD 156 no 75.0 7.3 0.101 1.377 1.277 3 1 yes 1.518 4 4
1 29 LEU QB 174 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 LEU QD 8 no 60.0 45.2 4.662 10.312 5.650 21 3 yes 2.144 31 57
1 30 ILE QG 54 yes 75.0 31.2 0.209 0.671 0.462 11 2 yes 1.634 3 9
1 32 MET QB 183 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASP QB 33 yes 100.0 100.0 0.269 0.269 0.000 14 4 no 0.000 0 0
1 34 PRO QB 106 no 70.0 100.0 0.078 0.078 0.000 7 4 no 0.000 0 0
1 35 ASN QB 163 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 36 GLY QA 52 yes 100.0 99.9 2.783 2.785 0.001 11 1 no 0.092 0 0
1 37 LEU QB 26 no 90.0 9.9 0.050 0.509 0.458 15 0 yes 1.623 4 6
1 37 LEU QD 74 no 45.0 4.7 0.250 5.273 5.024 9 1 yes 2.558 24 44
1 38 SER QB 53 no 55.0 84.6 0.151 0.178 0.028 11 2 no 0.481 0 0
1 39 ASP QB 126 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.330 0 0
1 40 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 PRO QG 153 no 20.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 41 TYR QB 37 yes 100.0 100.0 0.223 0.223 0.000 13 3 no 0.022 0 0
1 42 VAL QG 3 no 80.0 68.3 9.183 13.436 4.253 25 3 yes 3.377 26 42
1 43 LYS QB 70 no 60.0 15.1 0.001 0.008 0.006 10 3 no 0.315 0 0
1 43 LYS QG 182 no 95.0 95.4 0.049 0.051 0.002 1 0 no 0.494 0 0
1 44 LEU QD 4 no 45.0 6.1 0.411 6.715 6.305 25 8 yes 2.042 39 65
1 45 LYS QB 59 no 40.0 95.0 0.089 0.093 0.005 11 4 no 0.292 0 0
1 45 LYS QG 192 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LEU QB 87 no 40.0 57.7 0.147 0.255 0.108 8 3 no 0.772 0 1
1 46 LEU QD 30 no 55.0 18.1 0.601 3.328 2.728 14 2 yes 2.688 12 22
1 48 PRO QB 58 no 100.0 100.0 0.003 0.003 0.000 11 4 no 0.242 0 0
1 48 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 49 ASP QB 181 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PRO QB 108 no 100.0 100.0 0.055 0.055 0.000 7 6 no 0.354 0 0
1 50 PRO QD 15 no 100.0 99.6 0.720 0.723 0.003 17 5 no 0.242 0 0
1 50 PRO QG 146 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 51 LYS QB 101 no 100.0 100.0 0.570 0.570 0.000 7 2 no 0.000 0 0
1 51 LYS QD 191 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 LYS QE 105 no 70.0 7.4 0.077 1.052 0.975 7 4 yes 1.041 1 7
1 51 LYS QG 122 no 100.0 99.3 5.185 5.220 0.035 6 4 no 0.354 0 0
1 52 ASN QB 47 yes 100.0 100.0 1.035 1.036 0.000 12 7 no 0.061 0 0
1 52 ASN QD 69 no 95.0 97.7 0.170 0.174 0.004 10 3 no 0.126 0 0
1 53 GLU QB 169 yes 90.0 86.6 1.054 1.216 0.163 2 1 yes 1.168 2 2
1 53 GLU QG 57 no 50.0 49.8 1.610 3.230 1.620 11 3 yes 1.949 11 28
1 54 SER QB 42 no 95.0 99.3 0.004 0.004 0.000 12 1 no 0.231 0 0
1 55 LYS QB 7 no 65.0 39.8 0.346 0.870 0.524 23 8 no 0.231 0 0
1 55 LYS QD 190 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 LYS QE 189 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 LYS QG 12 no 20.0 51.7 0.099 0.192 0.093 18 8 no 0.503 0 1
1 56 GLN QE 5 yes 85.0 35.3 0.213 0.605 0.391 24 7 yes 1.119 1 1
1 57 LYS QB 90 yes 100.0 100.0 0.502 0.502 0.000 8 4 no 0.033 0 0
1 57 LYS QD 188 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LYS QG 77 no 90.0 94.1 0.028 0.030 0.002 9 2 no 0.386 0 0
1 59 LYS QD 180 no 45.0 42.3 0.033 0.077 0.045 1 0 no 0.616 0 3
1 59 LYS QE 120 no 75.0 80.3 0.895 1.114 0.219 6 3 yes 1.115 2 4
1 61 ILE QG 96 yes 100.0 100.0 3.769 3.770 0.001 7 1 no 0.060 0 0
1 62 ARG QB 68 no 95.0 98.5 0.616 0.626 0.009 10 3 no 0.253 0 0
1 62 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 62 ARG QG 45 no 90.0 78.0 0.650 0.834 0.183 12 4 yes 1.505 1 4
1 63 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 65 LEU QB 81 no 100.0 98.9 0.424 0.428 0.004 9 4 no 0.000 0 0
1 65 LEU QD 2 no 100.0 90.6 14.791 16.326 1.535 27 9 yes 1.774 9 13
1 66 ASN QB 34 no 55.0 100.0 1.036 1.036 0.000 14 6 no 0.982 0 4
1 66 ASN QD 113 no 55.0 99.9 0.550 0.550 0.000 6 0 no 0.086 0 0
1 67 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 67 PRO QD 141 no 100.0 99.9 3.238 3.240 0.002 4 1 no 0.073 0 0
1 67 PRO QG 166 no 100.0 100.0 0.710 0.710 0.000 2 0 no 0.015 0 0
1 68 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 68 GLN QE 162 no 60.0 99.8 0.199 0.200 0.000 3 3 no 0.093 0 0
1 68 GLN QG 35 no 85.0 61.5 0.531 0.864 0.332 14 7 no 0.976 0 9
1 69 TRP QB 65 no 100.0 21.4 0.042 0.197 0.155 10 2 no 0.010 0 0
1 70 ASN QB 140 no 40.0 34.3 0.137 0.400 0.263 4 1 no 0.826 0 8
1 70 ASN QD 80 no 100.0 83.1 2.577 3.100 0.523 9 4 yes 1.022 4 11
1 71 GLU QB 32 no 85.0 60.3 0.040 0.067 0.026 14 4 no 0.522 0 2
1 71 GLU QG 67 no 95.0 18.4 0.010 0.055 0.045 10 3 no 0.453 0 0
1 72 SER QB 41 no 80.0 49.6 0.140 0.283 0.142 12 0 yes 1.130 2 3
1 73 PHE QB 43 yes 100.0 100.0 0.646 0.646 0.000 12 2 no 0.000 0 0
1 76 LYS QB 104 no 95.0 83.2 0.598 0.719 0.121 7 4 no 0.856 0 4
1 76 LYS QD 91 no 50.0 30.3 0.549 1.813 1.264 8 5 yes 1.486 10 16
1 76 LYS QE 133 no 45.0 9.0 0.074 0.824 0.750 5 4 no 0.640 0 10
1 76 LYS QG 19 no 50.0 33.6 0.443 1.319 0.876 17 11 yes 1.422 4 16
1 77 LEU QB 152 no 100.0 100.0 0.421 0.421 0.000 3 0 no 0.000 0 0
1 77 LEU QD 139 no 55.0 57.4 2.326 4.056 1.730 4 1 yes 2.268 12 16
1 78 LYS QB 82 no 100.0 67.9 0.436 0.642 0.206 8 1 no 0.820 0 7
1 79 PRO QB 129 no 100.0 100.0 0.105 0.105 0.000 5 1 no 0.000 0 0
1 79 PRO QG 179 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 ASP QB 44 no 60.0 45.6 0.051 0.111 0.061 12 3 no 0.856 0 4
1 82 LYS QB 151 no 65.0 49.4 0.373 0.756 0.383 3 0 yes 1.081 1 18
1 82 LYS QG 158 no 45.0 47.4 0.203 0.429 0.226 3 2 no 0.988 0 15
1 83 ASP QB 64 no 50.0 56.2 0.163 0.290 0.127 10 1 yes 1.466 1 1
1 84 ARG QB 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 84 ARG QG 115 yes 90.0 96.8 0.165 0.170 0.005 6 1 no 0.235 0 0
1 85 ARG QB 63 no 10.0 100.0 0.012 0.012 0.000 10 1 no 0.000 0 0
1 86 LEU QB 127 no 5.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 86 LEU QD 51 no 45.0 32.3 0.634 1.962 1.328 11 1 yes 2.059 15 16
1 87 SER QB 50 no 50.0 91.6 0.378 0.413 0.035 11 0 no 0.832 0 1
1 88 VAL QG 145 no 80.0 97.9 0.394 0.402 0.009 4 2 no 0.000 0 0
1 89 GLU QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ILE QG 178 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 93 TRP QB 138 no 65.0 79.7 0.098 0.123 0.025 4 1 no 0.298 0 0
1 95 ARG QB 134 no 100.0 99.6 0.021 0.021 0.000 4 0 no 0.402 0 0
1 98 ARG QB 119 no 30.0 23.4 0.047 0.202 0.155 6 2 no 0.348 0 0
1 98 ARG QD 102 no 40.0 42.8 0.092 0.216 0.123 7 3 yes 1.163 1 5
1 98 ARG QG 165 no 35.0 65.4 0.115 0.176 0.061 2 0 no 0.721 0 2
1 99 ASN QD 112 no 35.0 6.4 0.010 0.160 0.149 6 0 yes 1.075 1 4
1 102 MET QB 149 no 95.0 77.7 0.002 0.003 0.001 3 0 no 0.176 0 0
1 103 GLY QA 62 yes 100.0 100.0 0.715 0.715 0.000 10 1 no 0.067 0 0
1 104 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LEU QB 93 no 80.0 95.5 0.045 0.047 0.002 7 0 no 0.620 0 1
1 105 LEU QD 22 no 35.0 52.2 1.860 3.563 1.703 16 3 yes 1.491 11 13
1 106 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 107 PHE QB 56 yes 95.0 90.2 1.559 1.728 0.169 11 3 no 0.210 0 0
1 108 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 VAL QG 21 no 80.0 89.6 4.974 5.552 0.578 16 2 yes 1.439 2 13
1 111 GLU QB 144 yes 90.0 97.1 0.159 0.164 0.005 4 2 no 0.088 0 0
1 111 GLU QG 60 no 75.0 67.5 2.479 3.672 1.193 11 5 yes 2.115 2 6
1 112 LEU QB 36 no 100.0 99.3 2.936 2.956 0.020 13 3 no 0.054 0 0
1 112 LEU QD 1 no 85.0 79.0 12.617 15.965 3.348 28 7 yes 2.576 19 32
1 113 MET QB 95 yes 100.0 100.0 0.170 0.170 0.000 7 1 no 0.000 0 0
1 114 LYS QB 172 no 65.0 14.5 0.186 1.276 1.091 2 2 no 0.927 0 7
1 114 LYS QD 72 no 65.0 9.7 0.186 1.922 1.736 10 5 yes 1.762 9 29
1 114 LYS QE 168 no 85.0 98.3 0.064 0.065 0.001 2 1 no 0.707 0 2
1 114 LYS QG 25 no 50.0 15.7 0.016 0.101 0.085 16 7 no 0.533 0 1
1 115 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 115 MET QG 73 no 55.0 34.4 0.307 0.892 0.585 10 6 yes 1.244 1 6
1 116 PRO QB 18 no 100.0 100.0 0.026 0.026 0.000 17 9 no 0.361 0 0
1 116 PRO QD 40 yes 100.0 99.9 0.674 0.675 0.001 13 7 no 0.070 0 0
1 116 PRO QG 143 yes 100.0 93.4 4.700 5.034 0.334 4 2 no 0.076 0 0
1 118 SER QB 17 no 50.0 15.7 0.475 3.030 2.556 17 7 yes 3.178 17 27
1 119 GLY QA 76 yes 100.0 100.0 0.280 0.280 0.000 9 2 no 0.000 0 0
1 120 TRP QB 13 no 100.0 100.0 0.124 0.124 0.000 17 0 no 0.000 0 0
1 121 TYR QB 11 yes 100.0 100.0 0.619 0.619 0.000 18 3 no 0.037 0 0
1 122 LYS QB 124 yes 75.0 80.2 0.227 0.283 0.056 5 0 no 0.423 0 0
1 122 LYS QG 99 no 15.0 93.8 0.022 0.024 0.001 7 2 no 0.105 0 0
1 123 LEU QB 177 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 LEU QD 109 no 50.0 11.5 0.143 1.238 1.095 6 0 yes 1.738 11 15
1 124 LEU QB 187 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 124 LEU QD 31 no 65.0 66.4 2.871 4.325 1.454 14 3 yes 2.476 27 34
1 125 ASN QD 20 yes 100.0 99.6 0.277 0.279 0.001 16 1 no 0.114 0 0
1 126 GLN QB 28 no 55.0 57.9 0.808 1.395 0.587 15 9 yes 2.165 3 6
1 126 GLN QE 46 no 100.0 97.4 1.404 1.441 0.037 12 6 no 0.699 0 1
1 126 GLN QG 27 no 75.0 93.8 0.075 0.080 0.005 15 5 no 0.297 0 0
1 127 GLU QB 148 yes 100.0 99.9 1.049 1.050 0.001 3 0 no 0.091 0 0
1 128 GLU QB 186 yes 80.0 15.2 0.251 1.645 1.395 1 1 no 0.017 0 0
1 129 GLY QA 176 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 130 GLU QG 75 no 60.0 25.8 0.392 1.518 1.126 9 2 yes 1.723 4 12
1 131 TYR QB 86 no 25.0 100.0 0.124 0.124 0.000 8 3 no 0.000 0 0
1 131 TYR QD 118 no 85.0 63.2 0.042 0.066 0.024 6 2 no 0.708 0 2
1 132 TYR QB 117 no 20.0 23.4 0.135 0.576 0.441 6 2 no 0.853 0 3
1 133 ASN QB 92 no 95.0 96.9 0.089 0.092 0.003 7 0 yes 1.357 1 1
1 133 ASN QD 164 no 100.0 100.0 0.036 0.036 0.000 2 0 no 0.770 0 1
1 134 VAL QG 137 no 80.0 97.9 2.129 2.175 0.046 4 1 no 0.618 0 2
1 135 PRO QB 38 no 10.0 98.7 0.005 0.005 0.000 13 4 no 0.037 0 0
1 135 PRO QG 84 yes 100.0 100.0 1.140 1.140 0.000 8 2 no 0.048 0 0
1 136 ILE QG 55 no 60.0 13.7 0.071 0.521 0.450 11 3 no 0.910 0 15
1 137 PRO QB 83 no 100.0 99.8 2.218 2.222 0.005 8 2 no 0.095 0 0
1 137 PRO QD 130 yes 100.0 100.0 1.327 1.327 0.000 5 2 no 0.021 0 0
1 137 PRO QG 157 yes 100.0 99.8 0.543 0.544 0.001 3 2 no 0.072 0 0
1 138 GLU QB 123 no 95.0 99.2 0.013 0.013 0.000 5 0 no 0.507 0 1
1 138 GLU QG 175 no 50.0 52.3 0.191 0.366 0.174 1 0 no 0.896 0 4
stop_
save_
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