NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
583299 |
2mbt   |
19417 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 216
_Stereo_assign_list.Swap_count 50
_Stereo_assign_list.Swap_percentage 23.1
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 10.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.114
_Stereo_assign_list.Total_e_high_states 709.287
_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 ASP QB 183 no 85.0 83.9 0.031 0.037 0.006 4 0 no 0.283 0 0
1 3 ASP QB 68 no 100.0 98.8 0.890 0.901 0.011 11 0 no 0.102 0 0
1 4 TYR QB 88 no 100.0 99.8 0.727 0.728 0.001 10 2 no 0.096 0 0
1 7 GLY QA 126 yes 100.0 99.7 1.420 1.424 0.004 7 0 no 0.069 0 0
1 8 LYS QB 49 yes 100.0 95.6 0.213 0.223 0.010 13 0 no 0.095 0 0
1 8 LYS QG 131 yes 100.0 99.3 0.500 0.504 0.003 7 1 no 0.079 0 0
1 9 GLU QB 98 no 100.0 99.9 2.424 2.427 0.003 9 1 no 0.077 0 0
1 9 GLU QG 37 no 95.0 70.9 0.814 1.149 0.335 15 1 no 0.103 0 0
1 10 TYR QB 55 no 100.0 99.4 1.161 1.168 0.007 13 5 no 0.085 0 0
1 11 VAL QG 161 no 100.0 100.0 2.768 2.768 0.000 5 0 no 0.068 0 0
1 12 GLU QB 60 no 90.0 83.3 1.743 2.092 0.349 12 0 yes 1.256 4 6
1 13 LEU QB 155 yes 100.0 94.6 2.815 2.976 0.161 6 3 no 0.091 0 0
1 13 LEU QD 11 no 100.0 94.9 23.807 25.079 1.272 29 15 yes 1.248 1 2
1 15 SER QB 184 no 80.0 38.7 0.085 0.219 0.134 4 1 yes 1.030 1 2
1 16 PRO QB 136 yes 100.0 96.3 0.293 0.304 0.011 7 2 no 0.318 0 0
1 16 PRO QG 182 yes 100.0 93.3 0.177 0.190 0.013 4 0 no 0.088 0 0
1 17 VAL QG 16 no 100.0 98.8 18.618 18.844 0.226 26 9 no 0.110 0 0
1 18 PRO QB 205 no 80.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 18 PRO QD 122 no 100.0 98.2 0.537 0.547 0.010 8 4 no 0.108 0 0
1 18 PRO QG 204 no 100.0 89.5 0.038 0.042 0.004 2 0 no 0.224 0 0
1 19 VAL QG 48 no 100.0 99.9 9.049 9.055 0.006 13 0 no 0.105 0 0
1 20 SER QB 150 no 50.0 66.8 1.061 1.588 0.528 6 0 yes 1.662 10 20
1 21 GLN QB 166 no 80.0 57.5 0.005 0.008 0.004 5 1 no 0.159 0 0
1 21 GLN QG 197 no 30.0 53.5 0.011 0.020 0.009 3 1 no 0.268 0 0
1 24 LYS QB 52 no 100.0 98.6 2.929 2.971 0.041 13 4 no 0.483 0 0
1 24 LYS QD 216 no 45.0 5.8 0.031 0.528 0.498 1 1 yes 1.003 2 4
1 24 LYS QG 73 yes 100.0 98.9 0.555 0.561 0.006 11 2 no 0.223 0 0
1 25 ILE QG 92 no 100.0 93.1 0.941 1.011 0.069 10 3 no 0.084 0 0
1 26 GLU QB 112 yes 95.0 83.6 0.331 0.396 0.065 8 0 no 0.874 0 2
1 26 GLU QG 117 yes 85.0 97.3 2.392 2.458 0.066 8 2 no 0.836 0 1
1 27 VAL QG 13 no 100.0 99.9 2.401 2.403 0.002 27 6 no 0.104 0 0
1 28 VAL QG 14 no 100.0 99.9 22.490 22.507 0.017 26 7 no 0.186 0 0
1 29 GLU QB 130 yes 100.0 89.4 0.309 0.346 0.037 7 1 no 0.856 0 1
1 30 LEU QB 75 no 100.0 99.8 1.238 1.240 0.002 11 3 no 0.074 0 0
1 30 LEU QD 20 no 100.0 99.9 9.227 9.240 0.014 23 9 no 0.113 0 0
1 31 PHE QB 187 no 90.0 69.5 0.045 0.065 0.020 4 2 no 0.595 0 1
1 32 TRP QB 46 no 100.0 96.4 3.633 3.770 0.137 14 6 yes 1.091 1 4
1 33 TYR QB 203 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 CYS QB 79 no 75.0 74.6 0.410 0.550 0.140 11 5 no 0.151 0 0
1 36 PRO QB 214 no 100.0 100.0 1.204 1.205 0.001 1 0 no 0.071 0 0
1 36 PRO QD 181 no 35.0 90.5 0.001 0.001 0.000 4 0 no 0.039 0 0
1 36 PRO QG 202 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.000 0 0
1 37 HIS QB 44 no 100.0 99.2 0.912 0.920 0.008 14 5 no 0.107 0 0
1 39 TYR QB 149 yes 90.0 88.0 1.638 1.861 0.223 6 0 yes 1.465 2 3
1 41 PHE QB 116 no 50.0 62.2 0.082 0.132 0.050 8 2 no 0.589 0 1
1 42 GLU QB 215 no 60.0 20.2 0.011 0.056 0.045 1 1 no 0.603 0 2
1 43 PRO QB 196 yes 100.0 98.9 1.493 1.510 0.017 3 1 no 0.108 0 0
1 43 PRO QD 165 no 90.0 78.8 0.045 0.056 0.012 5 1 no 0.603 0 2
1 43 PRO QG 213 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ILE QG 35 no 100.0 100.0 0.722 0.722 0.000 16 4 no 0.053 0 0
1 46 VAL QG 24 no 100.0 93.2 12.202 13.096 0.894 20 9 no 0.393 0 0
1 47 PRO QB 206 yes 100.0 99.9 0.151 0.151 0.000 2 1 no 0.051 0 0
1 47 PRO QD 78 yes 100.0 100.0 0.729 0.730 0.000 11 4 no 0.064 0 0
1 47 PRO QG 195 no 40.0 42.9 0.029 0.067 0.038 3 1 no 0.644 0 2
1 48 TRP QB 74 no 100.0 99.6 0.725 0.727 0.003 11 3 no 0.069 0 0
1 49 SER QB 102 no 65.0 93.8 0.584 0.622 0.039 9 2 no 0.379 0 0
1 50 GLU QG 115 no 90.0 94.4 1.313 1.391 0.078 8 2 no 0.703 0 2
1 51 LYS QB 111 yes 100.0 99.8 2.491 2.496 0.005 8 0 no 0.074 0 0
1 51 LYS QD 180 no 55.0 35.0 0.024 0.068 0.044 4 0 no 0.389 0 0
1 51 LYS QG 179 no 60.0 40.0 0.245 0.612 0.367 4 0 yes 1.026 2 8
1 52 LEU QB 123 no 100.0 92.1 0.508 0.552 0.044 8 6 no 0.325 0 0
1 52 LEU QD 1 no 100.0 99.9 17.769 17.780 0.011 46 17 no 0.161 0 0
1 53 PRO QB 148 yes 100.0 99.9 2.733 2.735 0.002 6 0 no 0.072 0 0
1 53 PRO QD 28 yes 100.0 45.0 0.113 0.251 0.138 19 11 no 0.376 0 0
1 55 ASP QB 72 yes 80.0 68.9 0.725 1.052 0.327 11 2 no 0.962 0 4
1 56 VAL QG 18 no 100.0 99.9 14.284 14.293 0.009 25 8 no 0.102 0 0
1 57 HIS QB 56 yes 95.0 82.8 3.308 3.996 0.688 13 7 yes 2.447 3 5
1 58 PHE QB 106 no 85.0 89.2 0.272 0.304 0.033 9 4 no 0.526 0 1
1 59 VAL QG 22 no 100.0 99.6 29.401 29.507 0.105 22 4 no 0.109 0 0
1 60 ARG QB 96 no 100.0 99.2 1.068 1.077 0.008 9 0 no 0.097 0 0
1 60 ARG QD 201 no 95.0 77.6 0.012 0.015 0.003 2 0 no 0.545 0 1
1 60 ARG QG 86 no 35.0 30.3 0.255 0.841 0.586 10 1 no 0.908 0 10
1 61 LEU QB 67 no 70.0 97.8 0.580 0.594 0.013 12 8 no 0.231 0 0
1 61 LEU QD 33 no 100.0 99.7 6.078 6.094 0.015 17 9 no 0.109 0 0
1 62 PRO QD 30 no 100.0 99.8 4.371 4.378 0.007 18 8 no 0.098 0 0
1 64 LEU QB 140 yes 95.0 99.7 1.214 1.217 0.003 7 3 no 0.081 0 0
1 64 LEU QD 9 no 100.0 99.9 42.206 42.249 0.043 33 10 no 0.307 0 0
1 65 PHE QB 212 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLY QA 189 no 25.0 56.1 0.008 0.015 0.007 4 4 no 0.279 0 0
1 68 ILE QG 95 no 100.0 99.6 0.643 0.646 0.003 9 0 no 0.084 0 0
1 69 TRP QB 94 yes 100.0 99.7 0.700 0.701 0.002 9 0 no 0.111 0 0
1 70 ASN QB 91 no 45.0 66.3 0.156 0.236 0.080 10 3 no 0.362 0 0
1 70 ASN QD 58 yes 75.0 12.9 0.184 1.422 1.238 13 9 no 0.366 0 0
1 71 VAL QG 71 no 100.0 99.9 16.629 16.644 0.014 11 1 no 0.144 0 0
1 74 GLN QB 110 no 35.0 17.3 0.043 0.246 0.203 8 0 yes 1.432 2 2
1 74 GLN QG 109 no 75.0 2.0 0.002 0.096 0.094 8 0 no 0.991 0 3
1 75 MET QG 139 no 20.0 52.1 0.021 0.039 0.019 7 3 no 0.398 0 0
1 77 LEU QB 36 yes 100.0 99.4 2.086 2.099 0.014 16 7 no 0.106 0 0
1 77 LEU QD 15 no 100.0 99.9 8.451 8.462 0.011 26 9 no 0.115 0 0
1 79 LEU QB 54 no 100.0 98.4 2.264 2.302 0.038 13 5 no 0.131 0 0
1 79 LEU QD 41 no 100.0 99.6 8.342 8.377 0.035 15 9 no 0.398 0 0
1 80 GLU QB 114 no 100.0 100.0 1.841 1.841 0.000 8 1 no 0.023 0 0
1 80 GLU QG 62 yes 100.0 99.7 3.310 3.321 0.011 12 2 no 0.094 0 0
1 82 MET QB 113 no 80.0 64.7 0.611 0.944 0.334 8 1 yes 1.222 2 6
1 82 MET QG 47 no 80.0 60.6 1.449 2.389 0.940 13 0 yes 1.524 9 15
1 83 GLY QA 211 no 100.0 99.9 1.326 1.327 0.001 1 0 no 0.070 0 0
1 84 VAL QG 34 no 100.0 91.7 10.445 11.394 0.949 16 3 no 0.109 0 0
1 86 HIS QB 210 no 45.0 22.2 0.004 0.017 0.013 1 0 no 0.239 0 0
1 90 ASN QB 129 yes 95.0 99.5 1.214 1.220 0.006 7 1 no 0.097 0 0
1 90 ASN QD 164 no 100.0 98.2 3.055 3.111 0.056 5 1 no 0.095 0 0
1 92 VAL QG 26 no 100.0 99.8 8.296 8.315 0.019 19 2 no 0.145 0 0
1 93 PHE QB 178 no 55.0 39.9 0.033 0.083 0.050 4 0 no 0.501 0 1
1 94 GLU QB 147 no 65.0 92.9 0.089 0.096 0.007 6 0 no 0.636 0 3
1 94 GLU QG 77 no 60.0 5.7 0.213 3.738 3.525 11 4 yes 2.002 20 29
1 96 ILE QG 90 yes 95.0 92.6 0.456 0.492 0.036 10 3 no 0.682 0 1
1 97 HIS QB 83 no 35.0 7.0 0.007 0.097 0.091 10 0 no 0.972 0 3
1 98 LYS QB 160 no 45.0 12.6 0.006 0.045 0.039 5 0 no 0.644 0 2
1 98 LYS QG 135 no 70.0 77.5 1.977 2.550 0.573 7 2 yes 1.155 1 16
1 99 GLU QB 159 yes 100.0 99.9 4.268 4.273 0.005 5 0 no 0.090 0 0
1 99 GLU QG 209 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.066 0 0
1 100 HIS QB 200 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LYS QB 138 no 45.0 98.1 0.052 0.053 0.001 7 3 no 0.091 0 0
1 102 LYS QB 177 no 95.0 97.7 0.427 0.438 0.010 4 0 no 0.226 0 0
1 102 LYS QG 176 yes 100.0 99.8 0.453 0.453 0.001 4 0 no 0.084 0 0
1 103 LEU QB 57 no 100.0 92.8 3.737 4.027 0.289 13 8 yes 1.161 3 4
1 103 LEU QD 2 no 100.0 99.9 32.121 32.157 0.037 45 17 no 0.151 0 0
1 106 PRO QB 128 no 95.0 98.1 0.312 0.318 0.006 7 1 no 0.206 0 0
1 106 PRO QD 93 yes 100.0 99.0 0.400 0.404 0.004 9 0 no 0.098 0 0
1 106 PRO QG 101 yes 100.0 99.7 2.846 2.853 0.007 9 2 no 0.084 0 0
1 107 GLU QB 163 no 85.0 52.2 0.032 0.060 0.029 5 1 no 0.315 0 0
1 107 GLU QG 134 no 55.0 95.2 0.569 0.597 0.029 7 2 no 0.320 0 0
1 108 GLU QB 42 no 85.0 84.5 1.949 2.307 0.359 14 3 no 0.990 0 9
1 108 GLU QG 63 yes 85.0 75.3 0.719 0.955 0.236 12 3 no 0.716 0 5
1 109 MET QB 100 no 100.0 99.8 0.112 0.112 0.000 9 2 no 0.047 0 0
1 109 MET QG 119 no 100.0 96.6 0.019 0.020 0.001 8 3 no 0.435 0 0
1 111 ASP QB 208 no 25.0 100.0 0.129 0.129 0.000 1 0 no 0.000 0 0
1 112 PHE QB 38 no 100.0 99.7 2.352 2.358 0.007 15 5 no 0.103 0 0
1 113 LEU QB 66 no 100.0 99.9 0.336 0.336 0.000 12 5 no 0.087 0 0
1 113 LEU QD 4 no 100.0 99.8 17.200 17.240 0.040 42 17 no 0.134 0 0
1 115 GLY QA 158 no 100.0 96.5 0.167 0.173 0.006 5 0 no 0.082 0 0
1 116 LYS QB 146 no 75.0 84.4 0.197 0.233 0.036 6 0 no 0.787 0 1
1 116 LYS QG 175 yes 90.0 90.2 0.187 0.207 0.020 4 0 no 0.552 0 1
1 117 GLY QA 186 no 10.0 85.2 0.003 0.004 0.001 4 2 no 0.059 0 0
1 118 VAL QG 12 no 100.0 99.9 21.573 21.603 0.030 28 11 no 0.322 0 0
1 119 ASP QB 70 no 100.0 98.3 1.151 1.171 0.020 11 1 no 0.109 0 0
1 120 LYS QG 118 no 100.0 99.5 2.119 2.130 0.010 8 3 no 0.106 0 0
1 121 GLU QB 192 no 100.0 99.8 3.233 3.238 0.005 3 0 no 0.079 0 0
1 121 GLU QG 174 no 75.0 31.2 0.002 0.006 0.004 4 0 no 0.143 0 0
1 123 PHE QB 31 no 85.0 97.1 0.482 0.496 0.014 17 4 no 0.322 0 0
1 124 LEU QB 51 no 65.0 48.1 0.540 1.121 0.582 13 4 yes 0.841 0 18
1 124 LEU QD 17 no 100.0 99.5 24.927 25.040 0.113 26 10 no 0.220 0 0
1 127 TYR QB 69 yes 100.0 100.0 0.701 0.701 0.000 11 1 no 0.033 0 0
1 128 ASN QB 121 no 100.0 99.6 1.252 1.257 0.005 8 4 no 0.089 0 0
1 128 ASN QD 80 yes 100.0 89.4 1.418 1.586 0.169 11 6 no 0.089 0 0
1 129 SER QB 194 no 65.0 31.9 0.328 1.030 0.701 3 1 no 0.762 0 1
1 130 PHE QB 143 yes 100.0 97.8 0.354 0.362 0.008 7 4 no 0.095 0 0
1 130 PHE QD 154 no 100.0 99.9 8.344 8.351 0.007 6 3 no 0.079 0 0
1 132 ILE QG 127 no 50.0 3.1 0.022 0.718 0.696 7 1 yes 1.924 6 9
1 133 LYS QB 65 yes 100.0 99.7 2.821 2.828 0.008 12 5 no 0.088 0 0
1 133 LYS QG 191 yes 95.0 99.6 0.155 0.155 0.001 3 0 no 0.062 0 0
1 134 GLY QA 185 no 100.0 98.6 0.412 0.418 0.006 4 2 no 0.081 0 0
1 135 GLN QE 53 no 100.0 99.7 1.209 1.213 0.003 13 5 no 0.086 0 0
1 135 GLN QG 29 no 100.0 76.4 5.135 6.719 1.584 18 3 no 0.091 0 0
1 136 MET QB 151 yes 90.0 70.3 0.297 0.422 0.125 6 1 yes 1.207 2 2
1 136 MET QG 193 no 60.0 82.7 0.674 0.816 0.141 3 1 yes 1.732 8 10
1 137 GLU QB 190 no 100.0 99.6 0.521 0.523 0.002 3 0 no 0.078 0 0
1 137 GLU QG 133 no 100.0 98.8 0.759 0.768 0.009 7 2 no 0.300 0 0
1 138 LYS QB 171 no 100.0 99.9 1.753 1.756 0.003 5 2 no 0.078 0 0
1 138 LYS QG 132 no 55.0 57.6 0.255 0.442 0.188 7 2 no 0.566 0 7
1 140 LYS QB 170 no 100.0 100.0 0.073 0.073 0.000 5 2 no 0.307 0 0
1 140 LYS QG 169 no 50.0 80.9 0.054 0.067 0.013 5 2 no 0.215 0 0
1 141 LYS QB 168 yes 100.0 99.4 0.650 0.653 0.004 5 2 no 0.088 0 0
1 141 LYS QG 153 no 85.0 79.3 0.034 0.043 0.009 6 2 no 0.120 0 0
1 142 LEU QB 64 no 95.0 96.2 0.007 0.007 0.000 12 4 no 0.317 0 0
1 142 LEU QD 23 no 100.0 99.4 15.336 15.430 0.094 22 7 no 0.566 0 3
1 144 MET QG 59 no 85.0 58.0 0.027 0.047 0.020 12 0 no 0.341 0 0
1 146 TYR QB 25 yes 100.0 99.5 1.620 1.627 0.008 20 11 no 0.111 0 0
1 147 GLN QB 144 yes 100.0 97.9 0.262 0.268 0.006 7 5 no 0.086 0 0
1 147 GLN QE 137 no 100.0 99.8 0.871 0.874 0.002 7 3 no 0.109 0 0
1 147 GLN QG 162 no 100.0 99.0 0.173 0.175 0.002 5 1 no 0.091 0 0
1 148 VAL QG 19 no 100.0 99.9 33.559 33.597 0.038 24 7 no 0.667 0 1
1 150 GLY QA 142 no 100.0 99.8 0.309 0.309 0.001 7 4 no 0.090 0 0
1 151 VAL QG 8 no 100.0 99.9 16.579 16.594 0.015 37 11 no 0.154 0 0
1 152 PRO QB 85 no 100.0 97.5 0.563 0.577 0.015 10 1 no 0.092 0 0
1 152 PRO QD 120 no 60.0 98.5 0.110 0.112 0.002 8 4 no 0.080 0 0
1 152 PRO QG 89 no 60.0 47.1 0.523 1.111 0.588 10 3 yes 1.409 7 8
1 154 MET QB 97 no 85.0 99.9 0.021 0.021 0.000 9 1 no 0.022 0 0
1 155 VAL QG 5 no 100.0 99.9 13.945 13.966 0.021 40 13 no 0.153 0 0
1 156 VAL QG 7 no 100.0 99.9 26.857 26.886 0.029 38 16 no 0.195 0 0
1 157 ASN QB 40 no 100.0 95.6 0.524 0.548 0.024 15 8 no 0.566 0 1
1 157 ASN QD 21 no 95.0 97.1 2.970 3.058 0.088 23 12 yes 1.063 1 2
1 158 GLY QA 45 yes 100.0 98.8 0.779 0.788 0.009 14 6 no 0.123 0 0
1 159 LYS QG 87 no 15.0 26.7 0.003 0.011 0.008 10 2 no 0.318 0 0
1 160 TYR QB 32 yes 100.0 99.6 1.094 1.099 0.004 17 7 no 0.081 0 0
1 161 ARG QB 76 yes 100.0 99.5 0.779 0.784 0.004 11 4 no 0.130 0 0
1 161 ARG QD 141 no 90.0 68.5 6.243 9.109 2.866 7 4 yes 1.697 1 2
1 161 ARG QG 167 no 10.0 55.5 0.003 0.006 0.003 5 2 no 0.153 0 0
1 162 PHE QB 50 no 100.0 99.7 2.087 2.093 0.006 13 3 no 0.080 0 0
1 163 ASP QB 61 yes 85.0 52.8 0.111 0.210 0.099 12 2 no 0.750 0 3
1 164 ILE QG 43 no 100.0 98.1 3.056 3.114 0.059 14 5 no 0.397 0 0
1 165 GLY QA 157 no 100.0 92.3 0.024 0.026 0.002 5 0 no 0.276 0 0
1 166 SER QB 199 no 60.0 72.5 0.011 0.015 0.004 2 0 no 0.284 0 0
1 168 GLY QA 188 no 80.0 93.5 0.953 1.019 0.066 4 3 no 0.749 0 2
1 170 PRO QB 82 no 100.0 100.0 0.722 0.723 0.000 10 0 no 0.068 0 0
1 170 PRO QD 156 no 60.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 170 PRO QG 81 yes 100.0 99.6 1.664 1.671 0.007 10 0 no 0.082 0 0
1 171 GLU QB 125 no 70.0 31.8 0.069 0.216 0.147 7 0 no 0.717 0 6
1 172 GLU QG 105 no 85.0 91.9 1.697 1.846 0.149 9 3 no 0.877 0 4
1 174 LEU QB 84 yes 100.0 99.4 1.593 1.602 0.009 10 1 no 0.080 0 0
1 174 LEU QD 6 no 100.0 100.0 22.284 22.291 0.008 39 6 no 0.097 0 0
1 175 LYS QB 145 yes 100.0 99.7 0.464 0.465 0.001 6 0 no 0.072 0 0
1 175 LYS QG 207 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 176 LEU QB 104 no 100.0 98.9 0.156 0.157 0.002 9 3 no 0.063 0 0
1 176 LEU QD 10 no 100.0 100.0 12.134 12.134 0.001 31 9 no 0.100 0 0
1 178 ASP QB 124 no 55.0 87.8 0.225 0.256 0.031 7 0 no 0.344 0 0
1 179 TYR QB 103 no 100.0 100.0 1.341 1.341 0.000 9 3 no 0.000 0 0
1 180 LEU QB 39 no 100.0 99.9 0.633 0.633 0.001 15 6 no 0.065 0 0
1 180 LEU QD 3 no 100.0 99.9 17.939 17.955 0.017 43 16 no 0.124 0 0
1 181 ILE QG 173 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 182 GLU QB 108 yes 100.0 99.7 0.116 0.117 0.000 8 0 no 0.051 0 0
1 183 LYS QB 99 no 50.0 62.9 0.058 0.092 0.034 9 2 no 0.742 0 1
1 184 GLU QB 152 no 100.0 99.9 0.868 0.869 0.001 6 2 no 0.064 0 0
1 184 GLU QG 27 no 80.0 77.7 0.567 0.730 0.163 19 7 no 0.693 0 3
1 185 ARG QB 107 yes 80.0 74.8 0.598 0.799 0.202 8 0 no 0.854 0 8
1 189 LYS QB 172 no 50.0 61.5 0.083 0.134 0.052 4 0 no 0.575 0 5
1 190 LYS QB 198 no 60.0 61.4 0.215 0.349 0.135 2 0 no 0.850 0 4
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