NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451851 |
2rp5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rp5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 272
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.613
_Stereo_assign_list.Total_e_high_states 92.399
_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 21 ASN QB 246 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.123 0 0
1 22 TYR QB 220 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 SER QB 107 no 90.0 96.0 0.109 0.113 0.004 6 0 no 0.218 0 0
1 24 PHE QB 106 no 100.0 100.0 0.842 0.842 0.000 6 0 no 0.000 0 0
1 25 ARG QB 4 no 95.0 99.0 0.649 0.655 0.007 15 9 no 0.167 0 0
1 25 ARG QD 2 no 60.0 98.7 0.385 0.390 0.005 17 15 no 0.148 0 0
1 25 ARG QG 10 no 5.0 88.5 0.001 0.001 0.000 13 9 no 0.054 0 0
1 27 LEU QB 46 no 100.0 99.8 0.593 0.594 0.001 8 0 no 0.071 0 0
1 29 LEU QB 245 no 100.0 100.0 0.316 0.316 0.000 2 0 no 0.000 0 0
1 30 SER QB 182 no 5.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 33 GLU QB 219 no 100.0 98.6 0.419 0.425 0.006 3 0 no 0.191 0 0
1 33 GLU QG 105 no 65.0 81.7 0.039 0.048 0.009 6 0 no 0.150 0 0
1 34 TYR QB 6 no 100.0 99.8 0.290 0.291 0.001 14 4 no 0.085 0 0
1 36 LYS QB 119 no 100.0 99.4 0.671 0.675 0.004 6 1 no 0.101 0 0
1 36 LYS QD 272 no 10.0 100.0 0.008 0.008 0.000 1 1 no 0.000 0 0
1 36 LYS QE 230 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 36 LYS QG 22 no 55.0 91.8 0.036 0.039 0.003 11 5 no 0.101 0 0
1 39 GLU QB 26 no 100.0 99.6 3.033 3.045 0.013 10 1 no 0.149 0 0
1 39 GLU QG 118 no 100.0 99.8 0.005 0.005 0.000 6 1 no 0.149 0 0
1 40 PHE QB 45 no 100.0 99.7 0.542 0.544 0.002 8 0 no 0.085 0 0
1 43 ARG QB 117 no 100.0 99.8 1.333 1.336 0.002 6 1 no 0.105 0 0
1 43 ARG QD 91 no 100.0 99.0 0.437 0.441 0.004 7 4 no 0.133 0 0
1 43 ARG QG 18 no 100.0 99.8 1.522 1.525 0.003 11 3 no 0.086 0 0
1 44 GLU QB 268 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 GLU QG 104 no 100.0 3.2 0.000 0.000 0.000 6 0 no 0.053 0 0
1 46 LYS QB 218 no 90.0 100.0 0.041 0.041 0.000 3 0 no 0.000 0 0
1 46 LYS QE 271 no 30.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 LYS QG 74 no 35.0 99.6 0.014 0.014 0.000 7 1 no 0.033 0 0
1 48 PRO QB 194 no 100.0 97.3 0.174 0.179 0.005 4 2 no 0.167 0 0
1 48 PRO QD 152 no 100.0 98.4 0.118 0.119 0.002 5 2 no 0.093 0 0
1 49 ARG QB 54 no 90.0 89.9 0.035 0.039 0.004 8 4 no 0.272 0 0
1 49 ARG QD 196 no 10.0 85.1 0.000 0.000 0.000 4 3 no 0.012 0 0
1 49 ARG QG 154 no 80.0 90.1 0.036 0.040 0.004 5 3 no 0.272 0 0
1 50 TYR QB 267 no 90.0 100.0 0.081 0.081 0.000 1 0 no 0.012 0 0
1 52 TRP QB 172 no 80.0 53.6 0.001 0.001 0.000 4 0 no 0.070 0 0
1 54 PRO QD 266 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.035 0 0
1 56 GLN QB 265 no 35.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 GLN QG 244 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 59 SER QB 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 HIS QB 44 no 100.0 100.0 0.704 0.704 0.000 8 0 no 0.015 0 0
1 61 ILE QG 264 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.028 0 0
1 62 LEU QB 73 no 100.0 100.0 0.818 0.818 0.000 7 1 no 0.000 0 0
1 63 PRO QB 242 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 63 PRO QD 127 no 100.0 100.0 0.006 0.006 0.000 6 4 no 0.087 0 0
1 63 PRO QG 14 no 100.0 98.8 0.974 0.986 0.011 12 5 no 0.139 0 0
1 65 GLU QB 38 no 95.0 97.1 0.143 0.147 0.004 9 3 no 0.170 0 0
1 65 GLU QG 37 no 90.0 87.2 0.034 0.039 0.005 9 3 no 0.170 0 0
1 66 GLY QA 32 no 100.0 98.9 0.965 0.975 0.011 9 1 no 0.132 0 0
1 67 LEU QB 147 no 100.0 99.4 1.204 1.212 0.008 5 1 no 0.123 0 0
1 68 GLU QB 116 no 90.0 90.6 0.273 0.301 0.028 6 1 no 0.238 0 0
1 68 GLU QG 146 no 95.0 95.6 0.388 0.406 0.018 5 1 no 0.231 0 0
1 69 ARG QB 13 no 100.0 90.6 0.054 0.059 0.006 12 5 no 0.095 0 0
1 69 ARG QD 56 no 100.0 99.6 0.182 0.183 0.001 8 5 no 0.060 0 0
1 69 ARG QG 193 no 100.0 99.6 0.445 0.446 0.002 4 2 no 0.130 0 0
1 70 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 71 LEU QB 103 no 25.0 72.2 0.000 0.000 0.000 6 0 no 0.022 0 0
1 74 ILE QG 115 no 95.0 41.0 0.000 0.001 0.000 6 1 no 0.055 0 0
1 75 LYS QB 217 no 15.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 75 LYS QE 250 no 20.0 98.9 0.005 0.005 0.000 2 1 no 0.031 0 0
1 75 LYS QG 181 no 45.0 98.4 0.022 0.022 0.000 4 1 no 0.063 0 0
1 77 GLY QA 137 no 60.0 99.6 0.097 0.098 0.000 5 0 no 0.044 0 0
1 78 HIS QB 216 no 30.0 9.0 0.000 0.001 0.001 3 0 no 0.057 0 0
1 79 ASP QB 65 no 100.0 99.9 0.151 0.151 0.000 7 0 no 0.023 0 0
1 80 SER QB 263 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LEU QB 30 no 100.0 99.7 0.762 0.765 0.003 9 0 no 0.056 0 0
1 83 PHE QB 102 no 100.0 99.9 0.380 0.381 0.000 6 0 no 0.047 0 0
1 84 ASN QB 64 no 100.0 100.0 0.041 0.041 0.000 7 0 no 0.006 0 0
1 86 ASN QB 63 no 45.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 87 GLY QA 136 no 100.0 99.4 0.116 0.117 0.001 5 0 no 0.053 0 0
1 89 TYR QB 101 no 100.0 96.1 0.295 0.307 0.012 6 0 no 0.157 0 0
1 91 MET QB 241 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 135 no 100.0 99.9 0.934 0.934 0.001 5 0 no 0.053 0 0
1 93 ASP QB 62 no 95.0 78.7 0.016 0.020 0.004 7 0 no 0.159 0 0
1 96 ARG QB 50 no 100.0 99.8 1.816 1.819 0.003 8 2 no 0.171 0 0
1 96 ARG QD 53 no 90.0 95.3 0.142 0.149 0.007 8 4 no 0.171 0 0
1 96 ARG QG 85 no 100.0 99.4 1.093 1.100 0.007 7 2 no 0.165 0 0
1 97 GLU QB 84 no 100.0 96.5 0.360 0.373 0.013 7 2 no 0.180 0 0
1 97 GLU QG 192 no 100.0 100.0 0.010 0.010 0.000 4 2 no 0.180 0 0
1 98 PHE QB 171 no 15.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 99 GLU QB 28 no 100.0 100.0 1.267 1.267 0.000 10 2 no 0.000 0 0
1 99 GLU QG 34 no 100.0 99.9 0.647 0.647 0.001 9 2 no 0.075 0 0
1 100 LYS QB 20 no 85.0 82.2 0.026 0.031 0.006 11 4 no 0.195 0 0
1 100 LYS QD 180 no 55.0 99.5 0.246 0.247 0.001 4 1 no 0.081 0 0
1 100 LYS QE 198 no 35.0 98.1 0.009 0.009 0.000 4 4 no 0.045 0 0
1 100 LYS QG 8 no 80.0 98.4 0.108 0.110 0.002 13 5 no 0.080 0 0
1 101 HIS QB 114 no 100.0 100.0 2.015 2.016 0.001 6 1 no 0.062 0 0
1 102 ASN QB 170 no 95.0 78.4 0.002 0.003 0.001 4 0 no 0.125 0 0
1 103 ASP QB 83 no 90.0 16.5 0.000 0.003 0.002 7 2 no 0.085 0 0
1 104 ILE QG 145 no 10.0 100.0 0.008 0.008 0.000 5 1 no 0.000 0 0
1 106 GLU QB 144 no 100.0 100.0 1.925 1.926 0.001 5 1 no 0.090 0 0
1 106 GLU QG 143 no 70.0 99.8 0.424 0.425 0.001 5 1 no 0.059 0 0
1 107 ARG QB 89 no 70.0 63.1 0.007 0.012 0.004 7 3 no 0.211 0 0
1 107 ARG QD 126 no 45.0 13.2 0.002 0.013 0.012 6 4 no 0.211 0 0
1 107 ARG QG 121 no 50.0 55.3 0.011 0.020 0.009 6 3 no 0.184 0 0
1 108 ILE QG 215 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.033 0 0
1 109 GLY QA 169 no 100.0 99.7 0.398 0.399 0.001 4 0 no 0.048 0 0
1 110 ILE QG 134 no 100.0 100.0 0.091 0.091 0.000 5 0 no 0.000 0 0
1 111 ASP QB 72 no 100.0 100.0 0.094 0.094 0.000 7 1 no 0.015 0 0
1 112 SER QB 214 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 SER QB 262 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LYS QB 179 no 100.0 100.0 0.153 0.153 0.000 4 1 no 0.032 0 0
1 114 LYS QD 178 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 114 LYS QE 229 no 95.0 45.4 0.000 0.000 0.000 3 3 no 0.032 0 0
1 114 LYS QG 168 no 100.0 99.5 1.025 1.030 0.005 4 0 no 0.174 0 0
1 115 LEU QB 213 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 116 SER QB 212 no 100.0 100.0 0.008 0.008 0.000 3 0 no 0.121 0 0
1 117 LYS QB 16 no 100.0 99.0 0.594 0.600 0.006 12 6 no 0.122 0 0
1 117 LYS QD 191 no 70.0 100.0 0.495 0.495 0.000 4 2 no 0.050 0 0
1 117 LYS QE 24 no 100.0 89.6 0.051 0.057 0.006 11 7 no 0.170 0 0
1 117 LYS QG 82 no 100.0 99.6 2.074 2.083 0.009 7 2 no 0.201 0 0
1 118 TYR QB 167 no 100.0 100.0 0.614 0.614 0.000 4 0 no 0.015 0 0
1 119 TYR QB 133 no 100.0 100.0 0.383 0.383 0.000 5 0 no 0.000 0 0
1 120 GLU QB 48 no 100.0 97.9 0.088 0.090 0.002 8 1 no 0.142 0 0
1 120 GLU QG 71 no 100.0 99.8 0.817 0.819 0.002 7 1 no 0.142 0 0
1 123 LEU QB 166 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 SER QB 165 no 80.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 125 PHE QB 164 no 70.0 100.0 0.008 0.008 0.000 4 0 no 0.000 0 0
1 126 TYR QB 100 no 5.0 57.0 0.001 0.002 0.001 6 0 no 0.110 0 0
1 127 ARG QD 240 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 129 GLN QB 211 no 100.0 99.5 0.330 0.332 0.002 3 0 no 0.099 0 0
1 129 GLN QG 261 no 15.0 99.0 0.008 0.008 0.000 1 0 no 0.034 0 0
1 130 GLU QB 210 no 100.0 99.3 0.468 0.471 0.004 3 0 no 0.128 0 0
1 130 GLU QG 260 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 132 MET QB 224 no 100.0 99.9 2.188 2.192 0.003 3 1 no 0.122 0 0
1 132 MET QG 43 no 100.0 100.0 0.860 0.860 0.000 8 0 no 0.021 0 0
1 133 LYS QB 81 no 100.0 100.0 2.341 2.342 0.000 7 2 no 0.049 0 0
1 133 LYS QD 249 no 100.0 99.8 1.402 1.406 0.003 2 1 no 0.122 0 0
1 133 LYS QE 190 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 133 LYS QG 239 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 134 LEU QB 80 no 100.0 99.9 0.647 0.647 0.001 7 2 no 0.068 0 0
1 135 PRO QB 223 no 100.0 100.0 0.081 0.081 0.000 3 1 no 0.000 0 0
1 135 PRO QD 125 no 90.0 99.8 0.052 0.052 0.000 6 4 no 0.031 0 0
1 135 PRO QG 88 no 100.0 100.0 0.157 0.157 0.000 7 3 no 0.000 0 0
1 136 LYS QB 151 no 20.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 136 LYS QE 226 no 25.0 100.0 0.022 0.022 0.000 3 2 no 0.000 0 0
1 136 LYS QG 189 no 20.0 99.6 0.014 0.014 0.000 4 2 no 0.033 0 0
2 21 ASN QB 238 no 95.0 84.6 0.004 0.005 0.001 2 0 no 0.116 0 0
2 22 TYR QB 209 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 23 SER QB 99 no 100.0 96.3 0.125 0.130 0.005 6 0 no 0.197 0 0
2 24 PHE QB 98 no 100.0 100.0 0.795 0.795 0.000 6 0 no 0.000 0 0
2 25 ARG QB 3 no 90.0 98.4 0.260 0.265 0.004 15 9 no 0.138 0 0
2 25 ARG QD 1 no 90.0 99.5 0.998 1.003 0.005 17 15 no 0.138 0 0
2 25 ARG QG 9 no 60.0 99.9 0.096 0.096 0.000 13 9 no 0.015 0 0
2 27 LEU QB 42 no 100.0 99.9 0.577 0.578 0.000 8 0 no 0.047 0 0
2 29 LEU QB 237 no 100.0 100.0 0.322 0.322 0.000 2 0 no 0.000 0 0
2 30 SER QB 177 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 33 GLU QB 208 no 100.0 98.4 0.390 0.396 0.006 3 0 no 0.150 0 0
2 33 GLU QG 97 no 95.0 95.6 0.067 0.070 0.003 6 0 no 0.111 0 0
2 34 TYR QB 5 no 100.0 99.7 0.259 0.260 0.001 14 4 no 0.085 0 0
2 36 LYS QB 113 no 100.0 99.1 0.622 0.628 0.005 6 1 no 0.097 0 0
2 36 LYS QD 270 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 36 LYS QE 228 no 10.0 100.0 0.002 0.002 0.000 3 3 no 0.000 0 0
2 36 LYS QG 21 no 35.0 62.2 0.009 0.014 0.005 11 5 no 0.097 0 0
2 39 GLU QB 25 no 100.0 99.6 2.963 2.975 0.012 10 1 no 0.116 0 0
2 39 GLU QG 112 no 100.0 97.4 0.003 0.003 0.000 6 1 no 0.116 0 0
2 40 PHE QB 41 no 100.0 99.9 0.488 0.488 0.001 8 0 no 0.064 0 0
2 43 ARG QB 111 no 100.0 99.8 1.304 1.306 0.002 6 1 no 0.143 0 0
2 43 ARG QD 90 no 100.0 99.2 0.520 0.524 0.004 7 4 no 0.210 0 0
2 43 ARG QG 17 no 100.0 99.7 1.544 1.548 0.004 11 3 no 0.101 0 0
2 44 GLU QB 259 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 44 GLU QG 96 no 5.0 96.1 0.001 0.001 0.000 6 0 no 0.025 0 0
2 46 LYS QB 207 no 95.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
2 46 LYS QE 269 no 25.0 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
2 46 LYS QG 70 no 40.0 99.8 0.022 0.022 0.000 7 1 no 0.027 0 0
2 48 PRO QB 188 no 100.0 97.0 0.175 0.180 0.005 4 2 no 0.171 0 0
2 48 PRO QD 150 no 100.0 98.7 0.116 0.118 0.001 5 2 no 0.089 0 0
2 49 ARG QB 52 no 85.0 85.8 0.025 0.030 0.004 8 4 no 0.260 0 0
2 49 ARG QD 195 no 95.0 4.2 0.000 0.000 0.000 4 3 no 0.006 0 0
2 49 ARG QG 153 no 80.0 86.0 0.026 0.030 0.004 5 3 no 0.260 0 0
2 50 TYR QB 258 no 95.0 99.9 0.091 0.091 0.000 1 0 no 0.041 0 0
2 52 TRP QB 163 no 75.0 58.4 0.001 0.002 0.001 4 0 no 0.079 0 0
2 54 PRO QD 257 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.065 0 0
2 56 GLN QB 256 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 56 GLN QG 236 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.018 0 0
2 59 SER QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 60 HIS QB 40 no 100.0 100.0 0.683 0.683 0.000 8 0 no 0.040 0 0
2 61 ILE QG 255 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 62 LEU QB 69 no 100.0 100.0 0.889 0.889 0.000 7 1 no 0.000 0 0
2 63 PRO QB 234 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.001 0 0
2 63 PRO QD 124 no 100.0 99.9 0.006 0.006 0.000 6 4 no 0.084 0 0
2 63 PRO QG 12 no 100.0 99.0 1.058 1.069 0.011 12 5 no 0.116 0 0
2 65 GLU QB 36 no 95.0 97.9 0.170 0.174 0.004 9 3 no 0.155 0 0
2 65 GLU QG 35 no 100.0 93.4 0.029 0.031 0.002 9 3 no 0.155 0 0
2 66 GLY QA 31 no 100.0 99.2 1.049 1.058 0.009 9 1 no 0.132 0 0
2 67 LEU QB 142 no 100.0 99.3 1.195 1.204 0.009 5 1 no 0.149 0 0
2 68 GLU QB 110 no 90.0 91.7 0.269 0.293 0.024 6 1 no 0.228 0 0
2 68 GLU QG 141 no 85.0 96.2 0.385 0.400 0.015 5 1 no 0.178 0 0
2 69 ARG QB 11 no 95.0 80.8 0.028 0.034 0.007 12 5 no 0.108 0 0
2 69 ARG QD 55 no 100.0 99.6 0.199 0.200 0.001 8 5 no 0.075 0 0
2 69 ARG QG 187 no 100.0 99.7 0.557 0.558 0.001 4 2 no 0.125 0 0
2 70 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
2 71 LEU QB 95 no 35.0 79.6 0.000 0.000 0.000 6 0 no 0.028 0 0
2 74 ILE QG 109 no 100.0 56.1 0.000 0.001 0.000 6 1 no 0.067 0 0
2 75 LYS QB 206 no 50.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 75 LYS QE 248 no 5.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
2 75 LYS QG 176 no 35.0 100.0 0.018 0.018 0.000 4 1 no 0.004 0 0
2 77 GLY QA 132 no 60.0 99.0 0.103 0.104 0.001 5 0 no 0.083 0 0
2 78 HIS QB 205 no 50.0 13.1 0.000 0.001 0.001 3 0 no 0.057 0 0
2 79 ASP QB 60 no 100.0 99.9 0.134 0.134 0.000 7 0 no 0.023 0 0
2 80 SER QB 254 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 82 LEU QB 29 no 100.0 99.6 0.768 0.770 0.003 9 0 no 0.065 0 0
2 83 PHE QB 94 no 100.0 99.9 0.374 0.374 0.000 6 0 no 0.036 0 0
2 84 ASN QB 59 no 100.0 99.9 0.040 0.040 0.000 7 0 no 0.026 0 0
2 86 ASN QB 58 no 50.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
2 87 GLY QA 131 no 100.0 99.6 0.116 0.116 0.000 5 0 no 0.065 0 0
2 89 TYR QB 93 no 100.0 96.5 0.291 0.301 0.011 6 0 no 0.164 0 0
2 91 MET QB 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 92 GLY QA 130 no 100.0 100.0 0.960 0.961 0.000 5 0 no 0.046 0 0
2 93 ASP QB 57 no 100.0 81.4 0.019 0.023 0.004 7 0 no 0.156 0 0
2 96 ARG QB 49 no 100.0 99.9 1.666 1.668 0.002 8 2 no 0.113 0 0
2 96 ARG QD 51 no 90.0 96.0 0.162 0.169 0.007 8 4 no 0.189 0 0
2 96 ARG QG 79 no 100.0 99.4 1.231 1.239 0.008 7 2 no 0.189 0 0
2 97 GLU QB 78 no 100.0 96.9 0.372 0.384 0.012 7 2 no 0.141 0 0
2 97 GLU QG 186 no 100.0 100.0 0.008 0.008 0.000 4 2 no 0.141 0 0
2 98 PHE QB 162 no 10.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
2 99 GLU QB 27 no 100.0 100.0 1.292 1.292 0.000 10 2 no 0.000 0 0
2 99 GLU QG 33 no 100.0 99.9 0.663 0.663 0.000 9 2 no 0.049 0 0
2 100 LYS QB 19 no 100.0 93.8 0.044 0.047 0.003 11 4 no 0.098 0 0
2 100 LYS QD 175 no 75.0 99.6 0.444 0.445 0.002 4 1 no 0.077 0 0
2 100 LYS QE 197 no 20.0 82.9 0.010 0.012 0.002 4 4 no 0.139 0 0
2 100 LYS QG 7 no 100.0 96.6 0.137 0.142 0.005 13 5 no 0.139 0 0
2 101 HIS QB 108 no 100.0 99.9 1.943 1.944 0.001 6 1 no 0.106 0 0
2 102 ASN QB 161 no 100.0 98.9 0.002 0.002 0.000 4 0 no 0.118 0 0
2 103 ASP QB 77 no 15.0 62.3 0.004 0.007 0.003 7 2 no 0.095 0 0
2 104 ILE QG 140 no 10.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
2 106 GLU QB 139 no 100.0 99.9 1.722 1.724 0.002 5 1 no 0.132 0 0
2 106 GLU QG 138 no 90.0 99.8 0.587 0.588 0.001 5 1 no 0.073 0 0
2 107 ARG QB 87 no 70.0 84.6 0.011 0.013 0.002 7 3 no 0.149 0 0
2 107 ARG QD 123 no 40.0 20.8 0.003 0.016 0.013 6 4 no 0.185 0 0
2 107 ARG QG 120 no 40.0 17.2 0.002 0.014 0.012 6 3 no 0.185 0 0
2 108 ILE QG 204 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.028 0 0
2 109 GLY QA 160 no 100.0 99.8 0.395 0.396 0.001 4 0 no 0.044 0 0
2 110 ILE QG 129 no 100.0 100.0 0.107 0.107 0.000 5 0 no 0.000 0 0
2 111 ASP QB 68 no 100.0 100.0 0.095 0.095 0.000 7 1 no 0.018 0 0
2 112 SER QB 203 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 113 SER QB 253 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 114 LYS QB 174 no 100.0 99.9 0.133 0.133 0.000 4 1 no 0.055 0 0
2 114 LYS QD 173 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
2 114 LYS QE 227 no 15.0 96.8 0.006 0.006 0.000 3 3 no 0.055 0 0
2 114 LYS QG 159 no 100.0 99.6 1.091 1.096 0.005 4 0 no 0.148 0 0
2 115 LEU QB 202 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.015 0 0
2 116 SER QB 201 no 100.0 100.0 0.009 0.009 0.000 3 0 no 0.144 0 0
2 117 LYS QB 15 no 100.0 99.2 0.583 0.587 0.005 12 6 no 0.104 0 0
2 117 LYS QD 185 no 85.0 99.9 0.606 0.607 0.001 4 2 no 0.078 0 0
2 117 LYS QE 23 no 80.0 96.5 0.046 0.048 0.002 11 7 no 0.091 0 0
2 117 LYS QG 76 no 100.0 99.5 2.111 2.122 0.011 7 2 no 0.198 0 0
2 118 TYR QB 158 no 100.0 100.0 0.595 0.595 0.000 4 0 no 0.000 0 0
2 119 TYR QB 128 no 100.0 100.0 0.380 0.380 0.000 5 0 no 0.000 0 0
2 120 GLU QB 47 no 95.0 98.2 0.088 0.090 0.002 8 1 no 0.104 0 0
2 120 GLU QG 67 no 100.0 99.8 0.911 0.913 0.002 7 1 no 0.104 0 0
2 123 LEU QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 124 SER QB 156 no 95.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
2 125 PHE QB 155 no 65.0 99.9 0.007 0.007 0.000 4 0 no 0.012 0 0
2 126 TYR QB 92 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.068 0 0
2 127 ARG QD 232 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.049 0 0
2 129 GLN QB 200 no 100.0 99.4 0.300 0.302 0.002 3 0 no 0.133 0 0
2 129 GLN QG 252 no 15.0 99.8 0.007 0.007 0.000 1 0 no 0.015 0 0
2 130 GLU QB 199 no 100.0 98.8 0.464 0.470 0.006 3 0 no 0.131 0 0
2 130 GLU QG 251 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 132 MET QB 222 no 100.0 99.8 2.415 2.419 0.005 3 1 no 0.109 0 0
2 132 MET QG 39 no 100.0 100.0 0.709 0.709 0.000 8 0 no 0.006 0 0
2 133 LYS QB 149 no 100.0 99.9 0.503 0.504 0.000 5 2 no 0.069 0 0
2 133 LYS QD 247 no 95.0 99.5 1.422 1.429 0.007 2 1 no 0.161 0 0
2 133 LYS QE 184 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.017 0 0
2 133 LYS QG 231 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.065 0 0
2 134 LEU QB 75 no 100.0 99.8 0.651 0.652 0.002 7 2 no 0.072 0 0
2 135 PRO QB 221 no 100.0 100.0 0.075 0.075 0.000 3 1 no 0.000 0 0
2 135 PRO QD 122 no 85.0 99.4 0.046 0.047 0.000 6 4 no 0.047 0 0
2 135 PRO QG 86 no 100.0 100.0 0.167 0.167 0.000 7 3 no 0.025 0 0
2 136 LYS QB 148 no 5.0 99.7 0.003 0.003 0.000 5 2 no 0.009 0 0
2 136 LYS QE 225 no 10.0 100.0 0.001 0.001 0.000 3 2 no 0.000 0 0
2 136 LYS QG 183 no 15.0 90.0 0.001 0.002 0.000 4 2 no 0.044 0 0
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