NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
456146 |
2kma   |
15615 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kma
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 231
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 5.2
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 16.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 878.019
_Stereo_assign_list.Total_e_high_states 1228.432
_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 7 MET QB 168 no 40.0 97.2 0.026 0.027 0.001 12 10 no 0.106 0 0
1 7 MET QG 120 no 100.0 95.4 0.789 0.828 0.038 17 10 no 0.016 0 0
1 8 VAL QG 45 no 95.0 94.6 2.687 2.840 0.153 25 10 yes 1.220 1 3
1 10 LEU QB 48 no 100.0 98.9 0.991 1.003 0.011 25 12 no 0.246 0 0
1 10 LEU QD 12 no 45.0 24.0 0.391 1.630 1.239 40 20 yes 1.792 10 35
1 11 SER QB 23 no 75.0 79.0 2.620 3.315 0.695 30 13 yes 1.184 4 17
1 12 LEU QB 133 no 100.0 100.0 0.444 0.444 0.000 16 9 no 0.092 0 0
1 12 LEU QD 4 no 95.0 95.5 18.848 19.746 0.898 58 29 yes 2.076 5 14
1 13 LYS QB 17 no 100.0 100.0 2.489 2.489 0.001 33 13 no 0.117 0 0
1 13 LYS QD 211 no 85.0 24.2 0.057 0.234 0.177 4 1 no 0.872 0 4
1 13 LYS QE 231 no 90.0 30.8 0.000 0.000 0.000 1 1 no 0.027 0 0
1 13 LYS QG 60 no 10.0 63.3 0.001 0.001 0.000 23 9 no 0.097 0 0
1 14 ILE QG 91 no 70.0 95.7 1.395 1.458 0.063 19 8 no 0.456 0 0
1 15 SER QB 53 no 65.0 20.4 0.177 0.870 0.692 24 8 no 0.856 0 22
1 16 ILE QG 52 no 100.0 99.9 0.148 0.148 0.000 24 4 no 0.027 0 0
1 17 GLY QA 162 no 100.0 100.0 0.040 0.040 0.000 12 3 no 0.000 0 0
1 18 ASN QB 207 no 60.0 22.1 0.054 0.242 0.189 6 5 no 0.729 0 7
1 18 ASN QD 183 no 100.0 91.0 0.399 0.439 0.040 9 4 no 0.391 0 0
1 19 VAL QG 5 no 100.0 90.9 8.152 8.964 0.811 51 30 no 0.929 0 10
1 20 VAL QG 15 no 100.0 98.3 16.524 16.810 0.286 34 15 no 0.808 0 10
1 21 LYS QB 50 no 100.0 99.9 1.047 1.047 0.001 25 13 no 0.092 0 0
1 21 LYS QD 139 no 100.0 100.0 0.381 0.381 0.000 15 8 no 0.000 0 0
1 21 LYS QE 224 yes 75.0 85.6 0.539 0.630 0.091 2 1 no 0.929 0 3
1 21 LYS QG 26 no 100.0 100.0 1.231 1.231 0.000 29 17 no 0.043 0 0
1 23 MET QB 182 no 100.0 100.0 1.141 1.141 0.000 9 3 no 0.050 0 0
1 23 MET QG 143 no 55.0 60.3 0.031 0.052 0.021 14 0 no 0.356 0 0
1 24 GLN QB 47 no 100.0 100.0 2.667 2.667 0.001 25 12 no 0.049 0 0
1 24 GLN QE 75 no 100.0 99.0 1.252 1.265 0.013 21 11 no 0.171 0 0
1 24 GLN QG 154 no 100.0 97.9 2.420 2.472 0.052 13 5 no 0.129 0 0
1 25 PHE QB 81 no 65.0 100.0 0.136 0.136 0.000 20 8 no 0.000 0 0
1 26 GLU QB 64 no 100.0 99.1 0.213 0.215 0.002 22 9 no 0.077 0 0
1 26 GLU QG 201 no 80.0 70.2 0.177 0.252 0.075 7 4 yes 1.118 1 1
1 27 PRO QB 34 no 95.0 98.5 1.523 1.546 0.023 27 14 no 0.566 0 1
1 27 PRO QD 20 no 100.0 96.7 2.560 2.647 0.087 32 14 no 0.340 0 0
1 27 PRO QG 21 no 100.0 97.9 3.127 3.195 0.068 32 17 no 0.251 0 0
1 28 SER QB 180 no 90.0 77.0 0.012 0.016 0.004 9 1 no 0.340 0 0
1 30 MET QB 188 no 80.0 97.5 2.526 2.591 0.065 8 0 no 0.637 0 2
1 30 MET QG 19 no 100.0 99.4 2.703 2.718 0.015 32 7 no 0.242 0 0
1 31 VAL QG 2 no 100.0 100.0 4.910 4.911 0.001 65 35 no 0.127 0 0
1 32 TYR QB 113 no 100.0 100.0 1.118 1.118 0.000 17 3 no 0.020 0 0
1 33 ASP QB 204 no 85.0 99.9 0.462 0.462 0.000 6 2 no 0.063 0 0
1 35 CYS QB 116 no 85.0 77.6 0.475 0.612 0.137 17 5 no 0.913 0 4
1 36 ARG QB 104 no 100.0 96.7 0.064 0.067 0.002 18 9 no 0.175 0 0
1 36 ARG QD 110 no 30.0 99.8 0.121 0.121 0.000 18 11 no 0.056 0 0
1 36 ARG QG 56 no 70.0 77.3 0.767 0.993 0.226 24 13 yes 1.146 1 5
1 37 MET QB 87 no 100.0 96.4 0.409 0.425 0.015 19 5 no 0.181 0 0
1 37 MET QG 161 yes 100.0 98.4 0.981 0.997 0.016 12 3 no 0.162 0 0
1 38 ILE QG 210 no 40.0 98.3 0.199 0.202 0.003 4 1 no 0.174 0 0
1 39 ARG QB 163 no 75.0 18.4 0.022 0.119 0.097 12 4 no 0.848 0 3
1 39 ARG QG 220 no 30.0 51.7 0.011 0.020 0.010 3 2 no 0.472 0 0
1 40 GLU QB 108 no 100.0 99.5 1.523 1.531 0.008 18 10 no 0.296 0 0
1 40 GLU QG 147 yes 80.0 84.8 0.135 0.159 0.024 14 7 no 0.527 0 1
1 41 ARG QB 178 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 41 ARG QD 62 no 95.0 90.2 1.766 1.957 0.191 23 14 no 0.548 0 2
1 41 ARG QG 205 no 95.0 92.8 1.084 1.169 0.085 6 3 yes 1.292 1 1
1 42 ILE QG 54 no 100.0 100.0 2.376 2.376 0.000 24 9 no 0.000 0 0
1 43 PRO QB 103 no 5.0 9.9 0.000 0.000 0.000 18 9 no 0.032 0 0
1 43 PRO QD 199 no 100.0 100.0 0.338 0.338 0.000 7 2 no 0.000 0 0
1 43 PRO QG 102 no 65.0 95.1 0.008 0.009 0.000 18 9 no 0.008 0 0
1 44 GLU QB 92 no 85.0 72.1 0.052 0.073 0.020 19 9 no 0.380 0 0
1 44 GLU QG 65 no 55.0 92.5 0.149 0.161 0.012 22 10 no 0.442 0 0
1 46 LEU QB 130 no 100.0 99.6 1.268 1.274 0.005 16 7 no 0.062 0 0
1 46 LEU QD 6 no 75.0 26.4 1.105 4.184 3.080 50 16 yes 1.868 23 47
1 48 GLY QA 123 no 35.0 85.3 0.060 0.070 0.010 16 4 no 0.155 0 0
1 49 PRO QB 59 no 100.0 91.1 2.280 2.503 0.223 24 16 yes 1.134 2 4
1 49 PRO QD 228 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 PRO QG 202 no 85.0 100.0 0.092 0.092 0.000 7 6 no 0.101 0 0
1 50 PRO QB 160 no 10.0 100.0 0.001 0.001 0.000 12 3 no 0.000 0 0
1 50 PRO QD 173 no 90.0 100.0 0.011 0.011 0.000 11 6 no 0.000 0 0
1 50 PRO QG 129 no 100.0 99.9 2.216 2.218 0.001 16 7 no 0.082 0 0
1 51 ASN QB 193 no 80.0 78.8 1.133 1.439 0.305 8 4 no 0.815 0 8
1 51 ASN QD 132 no 100.0 95.5 0.545 0.570 0.025 16 8 no 0.358 0 0
1 52 ASP QB 39 no 90.0 92.3 3.062 3.318 0.256 26 16 yes 1.024 2 3
1 53 PHE QB 86 no 100.0 98.2 0.342 0.348 0.006 19 5 no 0.009 0 0
1 54 GLY QA 153 no 95.0 99.6 0.398 0.400 0.002 13 5 no 0.124 0 0
1 55 LEU QB 38 no 100.0 100.0 1.373 1.373 0.000 26 16 no 0.000 0 0
1 55 LEU QD 3 no 100.0 99.5 17.701 17.783 0.082 65 36 no 0.913 0 2
1 56 PHE QB 76 no 100.0 100.0 0.643 0.643 0.000 21 12 no 0.038 0 0
1 57 LEU QB 33 no 100.0 100.0 1.065 1.065 0.000 27 14 no 0.000 0 0
1 57 LEU QD 10 no 100.0 99.6 0.731 0.734 0.003 44 25 no 0.139 0 0
1 58 SER QB 151 no 75.0 72.7 0.419 0.576 0.157 13 4 yes 1.015 1 4
1 59 ASP QB 101 no 75.0 99.2 0.126 0.127 0.001 18 5 no 0.069 0 0
1 60 ASP QB 198 no 100.0 100.0 0.100 0.100 0.000 7 1 no 0.000 0 0
1 61 ASP QB 84 yes 90.0 66.1 0.139 0.210 0.071 20 9 no 0.641 0 2
1 62 PRO QB 170 no 35.0 98.2 0.043 0.043 0.001 11 5 no 0.123 0 0
1 62 PRO QD 126 no 100.0 99.3 1.557 1.568 0.011 16 6 no 0.430 0 0
1 62 PRO QG 200 no 100.0 99.9 2.268 2.269 0.001 7 4 no 0.123 0 0
1 63 LYS QB 213 no 100.0 100.0 0.289 0.289 0.000 4 2 no 0.000 0 0
1 63 LYS QD 230 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 63 LYS QE 223 no 50.0 100.0 0.002 0.002 0.000 2 1 no 0.000 0 0
1 63 LYS QG 187 no 75.0 84.1 0.305 0.363 0.058 8 0 no 0.717 0 1
1 64 LYS QB 49 no 50.0 17.6 0.001 0.007 0.006 25 13 no 0.300 0 0
1 64 LYS QD 222 no 80.0 21.5 0.004 0.017 0.014 2 0 no 0.562 0 1
1 64 LYS QE 227 no 40.0 50.8 0.059 0.116 0.057 1 0 no 0.936 0 1
1 64 LYS QG 79 no 20.0 14.9 0.004 0.029 0.025 20 7 no 0.326 0 0
1 65 GLY QA 99 no 85.0 100.0 0.276 0.276 0.000 18 3 no 0.000 0 0
1 66 ILE QG 44 no 100.0 100.0 0.188 0.188 0.000 25 10 no 0.036 0 0
1 67 TRP QB 136 no 100.0 100.0 0.258 0.258 0.000 15 3 no 0.000 0 0
1 68 LEU QB 93 no 10.0 88.3 0.164 0.185 0.022 19 10 no 0.283 0 0
1 68 LEU QD 1 no 100.0 99.9 24.703 24.731 0.028 85 40 no 0.179 0 0
1 69 GLU QB 25 no 85.0 18.8 0.000 0.000 0.000 29 15 no 0.062 0 0
1 69 GLU QG 18 no 100.0 99.3 0.765 0.770 0.005 33 18 no 0.174 0 0
1 71 GLY QA 174 no 100.0 99.9 0.584 0.584 0.001 10 1 no 0.086 0 0
1 72 LYS QB 43 no 100.0 99.9 7.002 7.006 0.004 25 10 no 0.144 0 0
1 72 LYS QD 24 no 100.0 99.9 1.051 1.052 0.001 30 15 no 0.106 0 0
1 72 LYS QE 208 no 70.0 67.4 0.195 0.289 0.094 5 2 no 0.561 0 7
1 72 LYS QG 164 no 100.0 100.0 1.970 1.970 0.000 12 5 no 0.000 0 0
1 74 LEU QB 74 yes 75.0 81.4 0.353 0.433 0.081 21 10 no 0.246 0 0
1 74 LEU QD 7 no 100.0 99.9 23.097 23.125 0.027 48 15 no 0.203 0 0
1 75 ASP QB 115 no 85.0 87.0 0.219 0.252 0.033 17 5 no 0.665 0 1
1 76 TYR QB 112 no 60.0 24.5 0.043 0.175 0.132 17 1 no 0.673 0 5
1 77 TYR QB 32 no 100.0 99.9 0.332 0.333 0.000 27 13 no 0.056 0 0
1 78 MET QB 166 no 100.0 98.9 0.583 0.590 0.007 12 6 no 0.000 0 0
1 78 MET QG 177 no 90.0 83.0 0.391 0.471 0.080 10 4 no 0.995 0 2
1 79 LEU QB 117 no 65.0 81.4 0.127 0.156 0.029 17 8 no 0.677 0 1
1 79 LEU QD 8 no 85.0 93.3 2.888 3.094 0.206 45 22 yes 1.324 1 2
1 80 ARG QB 107 no 100.0 95.0 1.270 1.336 0.066 18 10 no 0.536 0 2
1 80 ARG QD 85 no 70.0 67.1 0.383 0.571 0.188 20 12 no 0.536 0 2
1 80 ARG QG 90 no 80.0 84.1 1.089 1.294 0.205 19 8 yes 1.292 1 5
1 81 ASN QB 109 no 100.0 97.9 1.623 1.659 0.035 18 11 no 0.000 0 0
1 81 ASN QD 67 no 100.0 91.1 1.378 1.512 0.135 22 12 no 0.000 0 0
1 82 GLY QA 181 yes 100.0 68.9 0.274 0.398 0.124 9 3 no 0.652 0 4
1 83 ASP QB 73 no 100.0 92.8 0.714 0.769 0.055 21 10 no 0.015 0 0
1 85 MET QB 40 no 100.0 100.0 2.177 2.178 0.000 25 8 no 0.046 0 0
1 85 MET QG 215 no 85.0 97.5 0.364 0.374 0.009 4 3 no 0.353 0 0
1 86 GLU QB 106 no 100.0 99.9 5.710 5.714 0.004 18 10 no 0.102 0 0
1 86 GLU QG 46 no 95.0 92.0 3.638 3.955 0.317 25 11 yes 1.282 2 8
1 87 TYR QB 30 no 100.0 100.0 0.914 0.914 0.000 27 10 no 0.027 0 0
1 88 ARG QB 68 no 100.0 99.9 1.442 1.444 0.002 22 14 no 0.047 0 0
1 88 ARG QD 98 no 100.0 100.0 0.071 0.071 0.000 19 15 no 0.000 0 0
1 88 ARG QG 61 no 100.0 100.0 4.503 4.504 0.001 23 14 no 0.087 0 0
1 89 LYS QB 29 no 100.0 99.9 0.886 0.887 0.001 27 7 no 0.114 0 0
1 89 LYS QD 172 no 15.0 15.5 0.019 0.124 0.105 11 6 no 0.480 0 0
1 89 LYS QE 190 no 65.0 47.5 0.788 1.658 0.870 8 2 yes 1.663 6 14
1 89 LYS QG 171 no 100.0 98.0 3.971 4.052 0.081 11 6 no 0.542 0 2
1 90 LYS QB 58 no 100.0 100.0 0.969 0.969 0.000 24 15 no 0.195 0 0
1 90 LYS QD 226 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 90 LYS QE 57 no 75.0 81.7 0.114 0.140 0.026 24 14 no 0.355 0 0
1 90 LYS QG 37 no 80.0 90.0 0.147 0.163 0.016 26 9 no 0.368 0 0
1 91 GLN QB 96 no 100.0 99.9 0.402 0.402 0.000 19 13 no 0.065 0 0
1 91 GLN QE 22 no 100.0 98.4 2.107 2.141 0.033 32 21 no 0.131 0 0
1 91 GLN QG 13 no 95.0 94.0 4.935 5.251 0.315 38 19 yes 1.268 2 7
1 92 ARG QB 229 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 92 ARG QD 124 no 35.0 9.2 0.068 0.746 0.677 16 5 yes 1.065 6 16
1 92 ARG QG 169 no 100.0 99.7 0.603 0.604 0.002 11 5 no 0.150 0 0
1 93 PRO QB 156 no 70.0 38.8 0.001 0.003 0.002 13 6 no 0.206 0 0
1 93 PRO QD 138 no 100.0 100.0 0.770 0.770 0.000 15 8 no 0.000 0 0
1 93 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 14 9 no 0.000 0 0
1 94 LEU QB 128 no 90.0 99.5 0.368 0.370 0.002 16 7 no 0.083 0 0
1 94 LEU QD 89 no 80.0 79.7 1.829 2.295 0.466 19 7 yes 1.659 3 10
1 95 LYS QB 185 no 15.0 66.9 0.000 0.000 0.000 9 6 no 0.027 0 0
1 95 LYS QD 176 no 15.0 57.0 0.007 0.012 0.005 10 4 no 0.151 0 0
1 95 LYS QG 135 no 15.0 36.5 0.021 0.057 0.036 16 12 no 0.799 0 1
1 96 ILE QG 114 no 100.0 100.0 1.190 1.190 0.000 17 4 no 0.003 0 0
1 97 ARG QB 118 no 90.0 86.2 0.130 0.151 0.021 17 9 no 0.572 0 2
1 97 ARG QD 142 yes 100.0 98.9 0.107 0.108 0.001 15 12 no 0.116 0 0
1 97 ARG QG 97 no 90.0 83.7 1.169 1.397 0.228 19 14 no 0.000 0 0
1 97 ARG QH2 194 yes 95.0 95.9 0.789 0.822 0.034 8 7 no 0.572 0 1
1 98 MET QB 88 no 95.0 84.6 0.760 0.899 0.138 19 7 yes 1.526 1 2
1 98 MET QG 80 no 85.0 85.7 1.106 1.291 0.185 20 8 no 0.961 0 3
1 99 LEU QB 125 no 100.0 100.0 0.176 0.176 0.000 16 6 no 0.000 0 0
1 99 LEU QD 27 no 95.0 91.5 4.065 4.442 0.377 28 9 yes 1.694 3 5
1 100 ASP QB 197 no 85.0 43.0 0.002 0.005 0.003 7 0 no 0.140 0 0
1 101 GLY QA 155 no 100.0 99.9 1.088 1.089 0.001 13 6 no 0.116 0 0
1 103 VAL QG 16 no 80.0 49.1 0.813 1.655 0.842 33 9 yes 1.005 1 8
1 104 LYS QB 71 no 100.0 100.0 0.834 0.834 0.000 21 6 no 0.000 0 0
1 104 LYS QD 206 no 100.0 97.4 1.034 1.061 0.027 6 5 no 0.405 0 0
1 104 LYS QE 158 no 85.0 78.7 4.254 5.408 1.154 13 7 yes 1.399 5 14
1 104 LYS QG 105 no 100.0 98.5 2.491 2.529 0.037 18 10 no 0.490 0 0
1 106 ILE QG 69 no 95.0 11.7 0.010 0.088 0.077 21 5 yes 1.088 1 2
1 107 MET QB 51 no 100.0 100.0 1.618 1.619 0.001 25 16 no 0.051 0 0
1 107 MET QG 83 no 65.0 61.7 0.191 0.309 0.119 20 9 no 0.582 0 7
1 108 VAL QG 9 no 100.0 98.1 19.616 20.003 0.387 44 20 yes 1.199 5 7
1 109 ASP QB 35 no 30.0 39.0 0.070 0.181 0.110 27 18 no 0.592 0 2
1 110 ASP QB 150 no 75.0 5.8 0.006 0.100 0.094 13 4 yes 1.130 1 2
1 111 SER QB 127 yes 75.0 33.5 0.122 0.366 0.243 16 7 yes 1.167 3 4
1 112 LYS QB 95 no 60.0 16.8 0.001 0.008 0.007 19 11 no 0.314 0 0
1 112 LYS QD 66 no 100.0 99.8 0.887 0.889 0.002 22 11 no 0.097 0 0
1 112 LYS QE 184 no 70.0 87.6 0.100 0.115 0.014 9 6 no 0.526 0 1
1 112 LYS QG 28 no 85.0 68.8 0.414 0.602 0.188 28 16 yes 1.364 1 4
1 114 VAL QG 36 no 100.0 100.0 10.212 10.213 0.001 26 5 no 0.055 0 0
1 116 ASP QB 82 yes 100.0 99.8 1.655 1.659 0.004 20 9 no 0.200 0 0
1 117 MET QB 145 no 60.0 54.5 0.013 0.024 0.011 14 5 no 0.183 0 0
1 117 MET QG 42 no 55.0 23.7 0.022 0.091 0.069 25 10 no 0.382 0 0
1 118 LEU QB 72 no 100.0 100.0 0.240 0.240 0.000 21 9 no 0.000 0 0
1 118 LEU QD 11 no 100.0 99.7 3.404 3.416 0.012 40 13 no 0.150 0 0
1 119 MET QB 41 no 95.0 98.2 3.468 3.532 0.063 25 9 no 0.770 0 1
1 119 MET QG 152 no 95.0 100.0 0.352 0.352 0.000 13 5 no 0.003 0 0
1 121 ILE QG 225 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 122 CYS QB 111 no 60.0 18.0 0.029 0.160 0.131 17 0 no 0.610 0 4
1 124 ARG QB 31 no 100.0 85.2 3.447 4.044 0.597 27 12 yes 1.547 6 6
1 124 ARG QD 189 yes 90.0 99.1 1.094 1.104 0.010 8 1 no 0.256 0 0
1 124 ARG QG 14 no 100.0 96.0 4.737 4.935 0.198 35 11 yes 1.181 3 3
1 125 ILE QG 100 no 95.0 91.0 2.443 2.684 0.241 18 5 yes 1.180 3 4
1 126 GLY QA 175 no 55.0 11.8 0.014 0.118 0.104 10 2 no 0.000 0 0
1 127 ILE QG 212 no 100.0 100.0 0.803 0.803 0.000 4 2 no 0.043 0 0
1 129 ASN QB 119 no 50.0 66.1 0.135 0.204 0.069 17 10 no 0.171 0 0
1 129 ASN QD 141 no 45.0 79.8 0.659 0.826 0.167 15 11 yes 1.357 2 2
1 130 HIS QB 196 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 131 ASP QB 159 no 70.0 48.4 0.339 0.700 0.361 12 3 yes 1.062 1 2
1 132 GLU QB 131 no 55.0 0.0 0.052 853.381 853.329 16 8 yes 21.951 40 40
1 132 GLU QG 63 no 55.0 3.1 0.011 0.363 0.352 23 19 yes 1.059 1 9
1 133 TYR QB 217 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 134 SER QB 216 no 65.0 99.9 0.552 0.552 0.001 3 1 no 0.091 0 0
1 135 LEU QB 157 no 70.0 52.8 0.089 0.168 0.079 13 7 no 0.505 0 6
1 135 LEU QD 146 no 70.0 89.4 1.885 2.107 0.222 14 7 no 0.744 0 12
1 136 VAL QG 70 no 100.0 97.7 5.997 6.137 0.140 21 6 no 0.744 0 6
1 137 ARG QB 140 no 60.0 100.0 0.058 0.058 0.000 15 9 no 0.000 0 0
1 137 ARG QD 167 no 100.0 99.9 0.849 0.849 0.001 12 7 no 0.055 0 0
1 138 GLU QB 165 no 100.0 100.0 0.140 0.140 0.000 12 6 no 0.000 0 0
1 138 GLU QG 148 no 100.0 100.0 0.039 0.039 0.000 14 8 no 0.000 0 0
1 139 LEU QB 78 no 100.0 97.7 0.429 0.439 0.010 20 6 no 0.182 0 0
1 139 LEU QD 55 no 100.0 99.8 6.203 6.217 0.014 24 11 no 0.196 0 0
1 140 MET QB 122 no 100.0 0.0 0.000 0.000 0.000 17 13 no 0.000 0 0
1 140 MET QG 77 no 100.0 99.1 2.375 2.396 0.021 21 13 no 0.196 0 0
1 141 GLU QB 121 no 100.0 99.8 4.174 4.183 0.009 17 11 no 0.164 0 0
1 141 GLU QG 192 no 65.0 87.0 0.338 0.388 0.051 8 4 no 0.864 0 13
1 142 GLU QB 186 no 100.0 99.4 1.157 1.164 0.007 9 8 no 0.125 0 0
1 142 GLU QG 191 no 80.0 66.5 0.273 0.411 0.137 8 4 no 0.836 0 4
1 143 LYS QB 94 no 100.0 92.0 2.176 2.365 0.189 19 11 yes 1.116 2 3
1 143 LYS QD 219 no 95.0 98.3 0.309 0.314 0.005 3 2 no 0.322 0 0
1 143 LYS QE 221 no 75.0 19.3 0.080 0.413 0.333 3 3 no 0.836 0 4
1 143 LYS QG 137 no 90.0 81.9 0.235 0.287 0.052 15 8 no 0.796 0 1
1 144 LYS QB 134 no 70.0 43.1 0.252 0.586 0.333 16 11 yes 1.162 5 13
1 144 LYS QD 218 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 144 LYS QE 214 no 70.0 53.5 0.462 0.863 0.401 4 3 yes 1.335 5 6
1 144 LYS QG 209 no 65.0 70.6 0.213 0.302 0.089 5 3 yes 0.760 0 12
1 175 TYR QB 144 no 95.0 0.3 0.001 0.230 0.229 14 4 no 0.546 0 4
1 176 SER QB 179 no 75.0 76.1 0.023 0.030 0.007 9 0 no 0.407 0 0
1 177 ASP QB 195 no 100.0 72.9 0.067 0.091 0.025 7 0 no 0.125 0 0
1 178 GLN QB 203 yes 100.0 93.1 0.890 0.956 0.066 6 1 no 0.251 0 0
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