NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623896 |
5n6r   |
34101 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n6r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 317
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.625
_Stereo_assign_list.Total_e_high_states 469.634
_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 4 SER QB 74 no 90.0 100.0 0.142 0.143 0.000 8 0 no 0.027 0 0
1 5 GLU QB 270 no 15.0 98.3 0.063 0.064 0.001 2 1 no 0.095 0 0
1 5 GLU QG 219 no 50.0 99.3 0.222 0.224 0.002 3 1 no 0.095 0 0
1 6 LEU QD 153 no 60.0 99.4 0.411 0.413 0.002 5 1 no 0.103 0 0
1 7 ASP QB 142 no 15.0 84.4 0.002 0.002 0.000 5 0 no 0.062 0 0
1 8 LEU QB 268 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QD 218 no 10.0 99.5 0.202 0.203 0.001 3 1 no 0.095 0 0
1 9 GLU QB 314 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLU QG 214 no 35.0 91.4 0.029 0.032 0.003 3 0 no 0.083 0 0
1 10 LYS QB 179 no 90.0 100.0 1.152 1.152 0.000 4 0 no 0.000 0 0
1 10 LYS QD 178 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QE 313 no 10.0 96.5 0.017 0.018 0.001 1 0 no 0.077 0 0
1 10 LYS QG 141 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 11 GLY QA 213 no 30.0 100.0 0.054 0.054 0.000 3 0 no 0.000 0 0
1 12 LEU QB 140 no 35.0 96.5 0.017 0.018 0.001 5 0 no 0.089 0 0
1 12 LEU QD 93 no 20.0 97.8 0.019 0.019 0.000 7 0 no 0.067 0 0
1 13 GLU QB 212 no 25.0 80.8 0.003 0.003 0.001 3 0 no 0.085 0 0
1 13 GLU QG 312 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 14 MET QB 73 no 10.0 100.0 0.015 0.015 0.000 8 0 no 0.000 0 0
1 14 MET QG 267 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QB 211 no 10.0 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 15 ARG QD 266 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 15 ARG QG 311 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 LYS QB 177 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QG 176 no 30.0 98.3 0.124 0.126 0.002 4 0 no 0.082 0 0
1 17 TRP QB 92 no 100.0 99.9 0.580 0.581 0.001 7 0 no 0.082 0 0
1 18 VAL QG 72 no 95.0 91.7 0.000 0.000 0.000 8 0 no 0.083 0 0
1 19 LEU QB 139 no 90.0 100.0 0.611 0.611 0.000 5 0 no 0.000 0 0
1 19 LEU QD 13 no 100.0 100.0 0.895 0.895 0.000 17 1 no 0.000 0 0
1 20 SER QB 175 no 20.0 98.9 0.016 0.016 0.000 4 0 no 0.059 0 0
1 21 GLY QA 174 no 85.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 22 ILE QG 58 no 100.0 99.6 0.461 0.463 0.002 9 0 no 0.064 0 0
1 23 LEU QB 32 no 100.0 99.8 3.606 3.614 0.009 13 4 no 0.100 0 0
1 23 LEU QD 152 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 SER QB 265 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLU QB 101 no 65.0 100.0 0.029 0.029 0.000 7 3 no 0.000 0 0
1 26 GLU QG 264 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QB 31 no 100.0 100.0 0.426 0.426 0.000 13 4 no 0.000 0 0
1 27 GLU QG 210 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 TYR QB 209 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 TYR QD 71 no 100.0 99.9 7.722 7.727 0.004 8 0 no 0.087 0 0
1 29 TYR QE 113 no 100.0 100.0 23.330 23.333 0.003 6 0 no 0.075 0 0
1 30 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 30 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 SER QB 173 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 HIS QB 172 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 33 LEU QD 37 no 100.0 100.0 0.006 0.006 0.000 12 2 no 0.102 0 0
1 34 GLU QB 100 no 50.0 99.9 0.467 0.467 0.000 7 2 no 0.070 0 0
1 34 GLU QG 317 no 20.0 100.0 0.080 0.080 0.000 1 1 no 0.000 0 0
1 36 LEU QB 123 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.101 0 0
1 36 LEU QD 112 no 10.0 80.8 0.001 0.001 0.000 6 0 no 0.074 0 0
1 37 LEU QB 208 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LEU QD 43 no 15.0 100.0 0.002 0.002 0.000 11 2 no 0.000 0 0
1 38 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 38 LEU QD 30 no 15.0 100.0 0.000 0.000 0.000 13 3 no 0.000 0 0
1 39 PRO QB 82 no 90.0 99.1 0.133 0.134 0.001 8 2 no 0.090 0 0
1 39 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 39 PRO QG 79 no 100.0 99.9 3.211 3.214 0.002 8 1 no 0.073 0 0
1 40 MET QB 217 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 MET QG 183 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 41 LYS QD 207 no 60.0 96.0 0.079 0.083 0.003 3 0 no 0.095 0 0
1 41 LYS QG 310 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 PRO QB 309 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 PRO QD 171 no 100.0 100.0 0.120 0.120 0.000 4 0 no 0.000 0 0
1 42 PRO QG 51 no 100.0 99.8 2.425 2.429 0.004 10 2 no 0.084 0 0
1 43 LEU QB 308 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 LEU QD 91 no 95.0 100.0 0.821 0.821 0.000 7 0 no 0.040 0 0
1 44 LYS QB 137 no 10.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 44 LYS QD 206 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 LYS QE 307 no 15.0 97.7 0.015 0.016 0.000 1 0 no 0.077 0 0
1 44 LYS QG 170 no 85.0 99.9 0.589 0.590 0.001 4 0 no 0.095 0 0
1 52 PRO QD 306 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 PRO QG 263 no 10.0 98.9 0.010 0.010 0.000 2 0 no 0.047 0 0
1 53 VAL QG 119 no 10.0 96.4 0.014 0.015 0.001 6 1 no 0.076 0 0
1 54 LEU QB 169 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QD 40 no 85.0 99.5 0.975 0.980 0.005 11 1 no 0.121 0 0
1 56 SER QB 262 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLN QB 305 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLN QG 205 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 59 ILE QG 182 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 60 GLU QB 304 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 GLU QG 136 no 85.0 99.9 0.246 0.246 0.000 5 0 no 0.059 0 0
1 62 ILE QG 64 no 85.0 99.8 0.618 0.619 0.001 9 2 no 0.088 0 0
1 63 PHE QB 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PHE QD 19 no 100.0 100.0 22.240 22.245 0.005 15 1 no 0.111 0 0
1 63 PHE QE 98 no 100.0 100.0 5.629 5.629 0.000 7 1 no 0.000 0 0
1 64 PHE QB 168 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 PHE QD 111 no 100.0 100.0 7.194 7.195 0.001 6 0 no 0.067 0 0
1 64 PHE QE 122 no 100.0 100.0 5.932 5.932 0.000 6 2 no 0.000 0 0
1 65 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 65 LYS QD 260 no 55.0 99.5 0.115 0.116 0.001 2 0 no 0.075 0 0
1 65 LYS QE 150 no 50.0 98.5 0.057 0.058 0.001 5 1 no 0.088 0 0
1 65 LYS QG 149 no 95.0 92.3 0.000 0.000 0.000 5 1 no 0.086 0 0
1 66 VAL QG 55 no 100.0 99.9 3.250 3.253 0.003 10 5 no 0.101 0 0
1 67 PRO QB 204 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 67 PRO QD 62 no 80.0 98.6 0.128 0.130 0.002 9 1 no 0.084 0 0
1 67 PRO QG 303 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 GLU QB 259 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 68 GLU QG 167 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 258 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 9 no 75.0 99.1 0.335 0.338 0.003 19 2 no 0.100 0 0
1 70 TYR QB 39 no 100.0 100.0 0.377 0.377 0.000 12 5 no 0.056 0 0
1 70 TYR QD 1 no 100.0 100.0 30.695 30.699 0.004 33 12 no 0.085 0 0
1 70 TYR QE 18 no 100.0 100.0 14.309 14.314 0.005 16 6 no 0.079 0 0
1 71 GLU QB 148 no 100.0 100.0 0.080 0.080 0.000 5 1 no 0.000 0 0
1 71 GLU QG 97 no 35.0 99.2 0.028 0.028 0.000 7 1 no 0.054 0 0
1 72 ILE QG 135 no 5.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 73 HIS QB 42 no 100.0 99.3 0.478 0.482 0.004 11 2 no 0.082 0 0
1 74 LYS QB 61 no 100.0 100.0 1.282 1.282 0.000 9 1 no 0.059 0 0
1 74 LYS QD 220 no 65.0 99.9 0.107 0.107 0.000 3 2 no 0.056 0 0
1 74 LYS QE 269 no 15.0 99.4 0.008 0.008 0.000 2 1 no 0.031 0 0
1 74 LYS QG 23 no 100.0 99.7 3.542 3.552 0.010 15 6 no 0.095 0 0
1 75 GLU QB 70 no 20.0 100.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QG 257 no 15.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 76 PHE QB 45 no 100.0 100.0 0.225 0.225 0.000 11 4 no 0.000 0 0
1 76 PHE QD 10 no 100.0 100.0 52.023 52.030 0.007 19 4 no 0.086 0 0
1 76 PHE QE 25 no 100.0 100.0 22.938 22.945 0.007 14 6 no 0.119 0 0
1 77 TYR QB 78 no 100.0 100.0 0.709 0.709 0.000 8 1 no 0.000 0 0
1 77 TYR QD 2 no 100.0 98.5 3.029 3.075 0.046 28 4 no 0.122 0 0
1 77 TYR QE 3 no 100.0 99.5 3.027 3.042 0.015 27 6 no 0.093 0 0
1 78 ASP QB 90 no 20.0 99.3 0.050 0.050 0.000 7 0 no 0.066 0 0
1 80 LEU QB 118 no 5.0 97.2 0.006 0.007 0.000 6 1 no 0.060 0 0
1 80 LEU QD 81 no 20.0 91.0 0.064 0.070 0.006 8 2 no 0.115 0 0
1 81 PHE QB 53 no 100.0 99.4 0.448 0.450 0.003 10 4 no 0.084 0 0
1 81 PHE QD 29 no 100.0 100.0 6.291 6.292 0.000 13 3 no 0.071 0 0
1 81 PHE QE 302 no 65.0 99.8 0.685 0.686 0.001 1 0 no 0.072 0 0
1 82 PRO QB 316 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 PRO QD 158 no 95.0 100.0 0.180 0.180 0.000 5 2 no 0.000 0 0
1 82 PRO QG 117 no 100.0 99.9 4.022 4.026 0.004 6 1 no 0.080 0 0
1 83 ARG QG 301 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 GLN QB 256 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QE 300 no 35.0 100.0 0.005 0.005 0.000 1 0 no 0.000 0 0
1 85 GLN QG 255 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QB 134 no 75.0 100.0 0.240 0.240 0.000 5 0 no 0.000 0 0
1 86 GLN QG 299 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 TRP QB 254 no 25.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 HIS QB 253 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLN QG 166 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 ARG QG 298 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 VAL QG 157 no 40.0 100.0 0.026 0.026 0.000 5 2 no 0.001 0 0
1 94 GLY QA 165 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASP QB 297 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 96 LEU QD 116 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 97 PHE QB 20 no 100.0 100.0 1.536 1.536 0.000 15 3 no 0.051 0 0
1 97 PHE QD 22 no 100.0 100.0 10.724 10.725 0.001 15 5 no 0.083 0 0
1 97 PHE QE 60 no 100.0 100.0 16.244 16.246 0.002 9 1 no 0.070 0 0
1 98 GLN QB 203 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 GLN QE 296 no 10.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 98 GLN QG 34 no 80.0 99.9 0.574 0.575 0.001 12 0 no 0.078 0 0
1 99 LYS QB 89 no 20.0 100.0 0.032 0.032 0.000 7 0 no 0.000 0 0
1 99 LYS QG 164 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 83 no 90.0 100.0 0.465 0.465 0.000 8 3 no 0.000 0 0
1 100 LEU QD 54 no 15.0 100.0 0.008 0.008 0.000 10 5 no 0.000 0 0
1 103 GLN QB 109 no 80.0 97.0 0.027 0.028 0.001 6 0 no 0.068 0 0
1 103 GLN QE 163 no 95.0 99.9 1.180 1.180 0.001 4 0 no 0.066 0 0
1 103 GLN QG 69 no 15.0 98.3 0.037 0.038 0.001 8 0 no 0.089 0 0
1 104 LEU QB 216 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 104 LEU QD 252 no 25.0 100.0 0.141 0.141 0.000 2 0 no 0.008 0 0
1 106 VAL QG 115 no 85.0 100.0 0.694 0.694 0.000 6 1 no 0.000 0 0
1 107 TYR QB 215 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 107 TYR QD 26 no 80.0 93.8 1.923 2.049 0.126 13 0 yes 1.134 1 2
1 107 TYR QE 35 no 80.0 77.0 0.502 0.652 0.150 12 1 no 0.927 0 4
1 108 ARG QB 80 no 100.0 99.9 1.752 1.753 0.001 8 2 no 0.066 0 0
1 108 ARG QD 133 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 108 ARG QG 181 no 100.0 100.0 1.573 1.573 0.000 4 1 no 0.076 0 0
1 110 PHE QB 202 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 110 PHE QD 15 no 100.0 100.0 14.856 14.861 0.005 17 4 no 0.104 0 0
1 110 PHE QE 12 no 100.0 99.9 29.411 29.428 0.016 19 8 no 0.113 0 0
1 111 VAL QG 38 no 5.0 79.4 0.001 0.002 0.000 12 3 no 0.068 0 0
1 112 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 113 ASN QB 108 no 15.0 78.4 0.004 0.005 0.001 6 0 no 0.063 0 0
1 113 ASN QD 201 no 25.0 100.0 0.047 0.047 0.000 3 0 no 0.000 0 0
1 114 TYR QB 200 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 114 TYR QD 14 no 100.0 99.8 6.669 6.681 0.012 17 2 no 0.103 0 0
1 114 TYR QE 11 no 100.0 99.0 1.158 1.169 0.011 19 7 no 0.091 0 0
1 115 GLY QA 251 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 68 no 65.0 99.0 0.120 0.121 0.001 8 0 no 0.080 0 0
1 118 MET QB 147 no 55.0 99.8 0.663 0.665 0.001 5 1 no 0.074 0 0
1 119 GLU QB 199 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 119 GLU QG 198 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 MET QB 197 no 5.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 120 MET QG 107 no 80.0 98.9 0.411 0.416 0.005 6 0 no 0.091 0 0
1 122 GLU QB 250 no 100.0 100.0 0.549 0.549 0.000 2 0 no 0.021 0 0
1 122 GLU QG 41 no 100.0 99.8 2.318 2.323 0.005 11 2 no 0.096 0 0
1 123 LYS QB 77 no 40.0 98.5 0.245 0.249 0.004 8 1 no 0.096 0 0
1 123 LYS QD 295 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 LYS QE 294 no 10.0 100.0 0.011 0.011 0.000 1 0 no 0.000 0 0
1 123 LYS QG 146 no 30.0 99.5 0.016 0.016 0.000 5 1 no 0.036 0 0
1 124 CYS QB 145 no 15.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 125 CYS QB 96 no 30.0 89.1 0.012 0.014 0.001 7 1 no 0.074 0 0
1 126 GLN QB 249 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLN QG 131 no 40.0 99.5 0.067 0.067 0.000 5 0 no 0.080 0 0
1 128 ASN QB 106 no 45.0 97.0 0.068 0.071 0.002 6 0 no 0.082 0 0
1 130 GLN QB 59 no 75.0 94.1 0.065 0.069 0.004 9 1 no 0.091 0 0
1 130 GLN QE 293 no 25.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 130 GLN QG 130 no 20.0 95.1 0.011 0.012 0.001 5 0 no 0.070 0 0
1 131 PHE QB 49 no 70.0 100.0 0.418 0.418 0.000 10 0 no 0.000 0 0
1 131 PHE QD 17 no 100.0 100.0 19.999 20.003 0.004 16 3 no 0.113 0 0
1 131 PHE QE 63 no 100.0 100.0 5.651 5.653 0.002 9 2 no 0.109 0 0
1 133 GLU QB 196 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 133 GLU QG 48 no 95.0 100.0 0.186 0.186 0.000 10 0 no 0.000 0 0
1 134 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 135 SER QB 248 no 5.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 136 GLU QB 292 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 136 GLU QG 291 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 137 ASN QB 195 no 60.0 100.0 0.030 0.030 0.000 3 0 no 0.000 0 0
1 138 LEU QB 247 no 25.0 99.4 0.034 0.034 0.000 2 0 no 0.049 0 0
1 138 LEU QD 162 no 40.0 100.0 0.057 0.057 0.000 4 0 no 0.023 0 0
1 139 ARG QB 246 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ARG QD 245 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 ARG QG 290 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 ARG QB 194 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.065 0 0
1 141 ARG QG 289 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 144 LYS QB 244 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 144 LYS QG 288 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 145 ASP QB 243 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 148 ASP QB 315 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 149 PRO QB 287 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 149 PRO QD 143 no 50.0 100.0 0.057 0.057 0.000 5 1 no 0.000 0 0
1 149 PRO QG 242 no 90.0 99.9 0.351 0.351 0.000 2 0 no 0.077 0 0
1 152 LYS QB 286 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 LYS QD 285 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 LYS QE 284 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 LYS QG 241 no 40.0 100.0 0.077 0.077 0.000 2 0 no 0.000 0 0
1 153 ASN QB 240 no 10.0 72.1 0.001 0.001 0.000 2 0 no 0.067 0 0
1 154 SER QB 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 LEU QB 193 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 155 LEU QD 8 no 65.0 99.7 0.432 0.433 0.001 20 3 no 0.087 0 0
1 156 GLU QB 192 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 156 GLU QG 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LEU QB 129 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 158 LEU QD 47 no 65.0 99.8 1.008 1.010 0.002 10 0 no 0.100 0 0
1 159 LEU QB 121 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.071 0 0
1 159 LEU QD 21 no 55.0 99.5 0.144 0.145 0.001 15 5 no 0.096 0 0
1 160 TYR QB 156 no 40.0 100.0 0.063 0.063 0.000 5 2 no 0.000 0 0
1 160 TYR QD 28 no 100.0 99.9 5.785 5.789 0.003 13 2 no 0.099 0 0
1 160 TYR QE 16 no 100.0 99.7 2.070 2.076 0.005 16 2 no 0.112 0 0
1 161 LYS QB 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 LYS QG 283 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 162 PRO QB 236 no 95.0 100.0 0.097 0.097 0.000 2 0 no 0.000 0 0
1 162 PRO QD 282 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 163 VAL QG 44 no 25.0 100.0 0.192 0.192 0.000 11 3 no 0.000 0 0
1 164 ASP QB 155 no 45.0 100.0 0.179 0.179 0.000 5 2 no 0.000 0 0
1 165 ARG QB 281 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 166 VAL QG 95 no 30.0 98.0 0.041 0.042 0.001 7 1 no 0.093 0 0
1 168 ARG QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 ARG QD 191 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 168 ARG QG 67 no 25.0 95.2 0.032 0.034 0.002 8 0 no 0.079 0 0
1 169 SER QB 161 no 75.0 99.0 0.162 0.164 0.002 4 0 no 0.089 0 0
1 171 LEU QB 114 no 100.0 100.0 0.158 0.158 0.000 6 1 no 0.000 0 0
1 171 LEU QD 50 no 100.0 100.0 0.980 0.980 0.000 10 1 no 0.000 0 0
1 172 VAL QG 7 no 100.0 99.9 2.151 2.154 0.003 21 2 no 0.101 0 0
1 173 LEU QB 27 no 90.0 100.0 0.388 0.388 0.000 13 2 no 0.000 0 0
1 173 LEU QD 154 no 95.0 86.2 0.001 0.001 0.000 5 2 no 0.083 0 0
1 174 HIS QB 234 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 176 LEU QB 190 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 176 LEU QD 57 no 50.0 99.7 0.521 0.522 0.001 9 0 no 0.095 0 0
1 177 LEU QB 94 no 60.0 100.0 0.223 0.223 0.000 7 1 no 0.000 0 0
1 177 LEU QD 24 no 35.0 98.9 0.260 0.263 0.003 14 4 no 0.109 0 0
1 178 LYS QB 189 no 45.0 100.0 0.096 0.096 0.000 3 0 no 0.000 0 0
1 178 LYS QE 280 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 178 LYS QG 160 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 181 PRO QB 127 no 100.0 99.9 2.202 2.204 0.002 5 0 no 0.073 0 0
1 181 PRO QD 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 181 PRO QG 232 no 10.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 183 SER QB 188 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 184 HIS QB 126 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 185 PRO QB 231 no 100.0 99.8 2.591 2.596 0.005 2 0 no 0.094 0 0
1 185 PRO QD 105 no 55.0 99.0 0.075 0.076 0.001 6 0 no 0.073 0 0
1 186 ASP QB 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 187 HIS QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 PRO QB 187 no 55.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 188 PRO QD 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 188 PRO QG 125 no 70.0 100.0 0.032 0.032 0.000 5 0 no 0.000 0 0
1 189 LEU QB 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 189 LEU QD 46 no 45.0 97.4 0.057 0.059 0.002 10 0 no 0.091 0 0
1 190 LEU QB 88 no 20.0 100.0 0.026 0.026 0.000 7 0 no 0.000 0 0
1 190 LEU QD 6 no 100.0 99.9 7.913 7.919 0.007 22 2 no 0.155 0 0
1 191 GLN QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 GLN QE 159 no 90.0 98.3 0.124 0.126 0.002 4 0 no 0.081 0 0
1 191 GLN QG 52 no 90.0 99.3 0.167 0.169 0.001 10 3 no 0.066 0 0
1 192 ASP QB 33 no 100.0 99.9 1.296 1.298 0.001 12 0 no 0.083 0 0
1 194 LEU QB 186 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 194 LEU QD 36 no 100.0 99.4 0.483 0.486 0.003 12 2 no 0.104 0 0
1 195 ARG QB 185 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 195 ARG QD 225 no 35.0 100.0 0.092 0.092 0.000 2 0 no 0.000 0 0
1 196 ILE QG 66 no 10.0 98.5 0.033 0.034 0.000 8 0 no 0.078 0 0
1 197 SER QB 279 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 198 GLN QB 87 no 25.0 95.7 0.004 0.004 0.000 7 0 no 0.062 0 0
1 198 GLN QG 76 no 25.0 99.7 0.026 0.026 0.000 8 1 no 0.041 0 0
1 199 ASN QB 86 no 100.0 99.7 1.769 1.774 0.005 7 0 no 0.079 0 0
1 199 ASN QD 278 no 100.0 99.7 2.051 2.058 0.007 1 0 no 0.094 0 0
1 200 PHE QB 75 no 100.0 100.0 1.073 1.073 0.001 8 1 no 0.057 0 0
1 200 PHE QD 4 no 100.0 100.0 57.118 57.127 0.009 25 7 no 0.091 0 0
1 200 PHE QE 180 no 100.0 100.0 11.379 11.380 0.001 4 1 no 0.093 0 0
1 201 LEU QB 99 no 100.0 90.0 0.056 0.063 0.006 7 2 no 0.088 0 0
1 201 LEU QD 5 no 100.0 99.9 4.487 4.490 0.003 23 3 no 0.091 0 0
1 202 SER QB 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 204 ILE QG 56 no 45.0 100.0 0.052 0.052 0.000 9 0 no 0.000 0 0
1 205 ASN QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 205 ASN QD 277 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 206 GLU QG 223 no 10.0 94.0 0.007 0.007 0.000 2 0 no 0.059 0 0
1 207 GLU QB 184 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 207 GLU QG 222 no 10.0 52.8 0.001 0.001 0.000 2 0 no 0.066 0 0
1 208 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 210 PRO QD 103 no 45.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 210 PRO QG 276 no 80.0 99.4 0.112 0.112 0.001 1 0 no 0.117 0 0
1 211 ARG QG 275 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 212 ARG QG 274 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 213 GLN QG 273 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 217 VAL QG 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 LYS QB 272 no 15.0 96.7 0.005 0.005 0.000 1 0 no 0.051 0 0
1 218 LYS QG 271 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
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