NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541805 |
2ltd   |
18469 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 241
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 2.5
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 5.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 167.544
_Stereo_assign_list.Total_e_high_states 830.603
_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 LYS QB 240 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QD 239 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 204 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.189 0 0
1 5 LEU QB 36 no 100.0 94.7 4.256 4.492 0.237 17 9 yes 2.112 1 1
1 5 LEU QD 56 no 100.0 99.4 2.173 2.186 0.013 15 9 no 0.266 0 0
1 6 LYS QB 32 no 100.0 100.0 2.097 2.097 0.000 18 7 no 0.080 0 0
1 6 LYS QD 143 no 100.0 99.9 3.120 3.122 0.002 8 4 no 0.000 0 0
1 6 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.030 0 0
1 6 LYS QG 89 no 100.0 100.0 2.005 2.006 0.000 11 4 no 0.052 0 0
1 7 PHE QB 105 no 100.0 98.9 1.098 1.110 0.012 10 3 no 0.000 0 0
1 7 PHE QD 42 no 95.0 95.4 38.719 40.597 1.878 16 7 yes 2.661 10 12
1 7 PHE QE 210 no 95.0 95.3 3.606 3.783 0.177 4 1 yes 1.284 1 1
1 8 GLU QB 104 no 95.0 76.5 0.372 0.486 0.114 10 3 no 0.000 0 0
1 8 GLU QG 67 no 100.0 100.0 0.931 0.932 0.000 12 2 no 0.066 0 0
1 9 ILE QG 54 no 30.0 34.4 0.290 0.842 0.552 15 7 yes 1.880 1 1
1 10 ILE QG 24 no 100.0 100.0 1.301 1.301 0.000 21 8 no 0.042 0 0
1 11 GLU QB 91 no 45.0 100.0 0.069 0.070 0.000 11 5 no 0.337 0 0
1 11 GLU QG 203 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QB 149 no 100.0 100.0 0.013 0.013 0.000 7 0 no 0.000 0 0
1 12 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 13 LEU QB 81 no 100.0 100.0 0.853 0.853 0.000 12 6 no 0.000 0 0
1 13 LEU QD 6 no 100.0 69.7 18.461 26.503 8.043 38 14 yes 3.402 27 30
1 14 ILE QG 119 no 100.0 100.0 0.148 0.148 0.000 9 2 no 0.000 0 0
1 15 VAL QG 10 no 100.0 100.0 12.471 12.473 0.003 33 7 no 0.172 0 0
1 16 LEU QB 209 no 100.0 100.0 0.838 0.838 0.000 4 1 no 0.000 0 0
1 16 LEU QD 18 no 100.0 99.9 7.602 7.608 0.005 27 8 no 0.135 0 0
1 17 SER QB 238 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 153 no 15.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 18 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 19 ASN QB 237 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASN QD 111 no 100.0 99.0 0.535 0.540 0.005 10 6 no 0.174 0 0
1 21 LYS QB 48 no 95.0 100.0 0.244 0.244 0.000 15 3 no 0.000 0 0
1 21 LYS QD 236 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 21 LYS QE 169 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 LYS QG 157 no 90.0 99.7 0.202 0.203 0.001 7 2 no 0.113 0 0
1 22 GLY QA 168 no 100.0 100.0 0.118 0.118 0.000 6 2 no 0.000 0 0
1 23 TRP QB 71 no 100.0 100.0 1.307 1.307 0.000 12 3 no 0.000 0 0
1 24 ARG QB 179 no 100.0 98.3 0.512 0.520 0.009 5 2 no 0.160 0 0
1 24 ARG QD 202 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 164 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 26 GLU QB 215 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.172 0 0
1 26 GLU QG 167 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 27 LEU QB 34 no 100.0 100.0 0.554 0.554 0.000 17 6 no 0.000 0 0
1 27 LEU QD 4 no 100.0 77.6 18.203 23.451 5.249 43 21 yes 2.048 19 27
1 28 ASN QB 235 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 234 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 29 ARG QB 44 no 100.0 99.5 0.629 0.632 0.003 16 8 no 0.120 0 0
1 29 ARG QD 113 yes 80.0 40.0 1.625 4.059 2.434 10 10 no 0.337 0 0
1 29 ARG QG 163 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 VAL QG 2 no 100.0 99.7 12.526 12.561 0.034 55 12 no 0.604 0 2
1 31 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 32 TRP QB 174 no 100.0 100.0 0.018 0.018 0.000 5 0 no 0.000 0 0
1 33 ASN QB 28 no 100.0 99.6 1.657 1.664 0.007 19 9 no 0.167 0 0
1 33 ASN QD 61 no 100.0 99.3 1.440 1.450 0.011 14 9 no 0.266 0 0
1 34 ASP QB 162 no 100.0 100.0 0.144 0.144 0.000 6 0 no 0.000 0 0
1 37 PRO QB 40 no 100.0 99.7 0.420 0.421 0.001 16 6 no 0.108 0 0
1 37 PRO QD 148 no 100.0 100.0 0.100 0.100 0.000 7 0 no 0.000 0 0
1 37 PRO QG 135 no 70.0 100.0 0.538 0.538 0.000 8 2 no 0.002 0 0
1 38 LYS QB 100 no 100.0 98.5 0.897 0.911 0.013 10 2 no 0.225 0 0
1 38 LYS QD 118 no 75.0 99.4 0.242 0.243 0.001 9 2 no 0.112 0 0
1 38 LYS QE 161 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LYS QG 85 no 100.0 99.9 2.138 2.140 0.003 11 0 no 0.142 0 0
1 39 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 TYR QD 50 no 55.0 14.4 2.212 15.401 13.189 15 5 yes 2.759 47 86
1 39 TYR QE 53 no 55.0 12.7 3.772 29.750 25.978 15 7 yes 3.539 83 101
1 40 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 41 ILE QG 147 no 100.0 100.0 0.256 0.256 0.000 7 0 no 0.000 0 0
1 44 TRP QB 173 no 20.0 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 45 SER QB 233 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 129 no 65.0 99.6 0.019 0.019 0.000 8 0 no 0.040 0 0
1 46 PRO QG 201 no 100.0 99.2 0.672 0.678 0.006 4 0 no 0.210 0 0
1 48 HIS QB 232 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 177 no 30.0 100.0 0.144 0.144 0.000 5 1 no 0.000 0 0
1 49 GLU QG 109 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.137 0 0
1 50 LYS QB 26 no 95.0 99.3 0.594 0.598 0.004 19 6 no 0.137 0 0
1 50 LYS QD 125 no 100.0 99.1 1.003 1.012 0.009 9 3 no 0.285 0 0
1 50 LYS QE 108 no 90.0 99.3 0.761 0.766 0.005 10 4 no 0.188 0 0
1 50 LYS QG 88 no 100.0 100.0 0.891 0.892 0.000 11 4 no 0.054 0 0
1 51 MET QB 200 no 90.0 100.0 0.033 0.033 0.000 4 0 no 0.000 0 0
1 51 MET QG 199 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 GLY QA 231 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LYS QB 134 no 100.0 99.8 0.038 0.038 0.000 8 2 no 0.040 0 0
1 53 LYS QD 230 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 53 LYS QE 241 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 GLY QA 95 no 55.0 97.5 0.026 0.026 0.001 10 1 no 0.082 0 0
1 55 ILE QG 115 no 100.0 100.0 0.991 0.991 0.000 9 1 no 0.070 0 0
1 57 LEU QD 22 no 100.0 79.8 36.634 45.910 9.276 24 7 no 0.314 0 0
1 58 SER QB 133 no 100.0 99.8 0.816 0.817 0.001 8 2 no 0.130 0 0
1 59 GLU QB 124 no 100.0 68.5 2.945 4.298 1.353 9 3 no 0.000 0 0
1 59 GLU QG 123 no 95.0 63.7 3.143 4.932 1.789 9 3 no 0.130 0 0
1 60 GLU QB 176 no 25.0 100.0 0.002 0.002 0.000 5 1 no 0.000 0 0
1 60 GLU QG 152 no 35.0 78.7 0.001 0.002 0.000 7 1 no 0.058 0 0
1 61 GLU QB 156 no 100.0 100.0 0.153 0.153 0.000 7 2 no 0.000 0 0
1 61 GLU QG 198 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PHE QB 197 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PHE QD 30 yes 100.0 100.0 15.393 15.394 0.001 19 11 no 0.134 0 0
1 62 PHE QE 63 yes 100.0 98.9 21.393 21.631 0.238 14 10 no 0.068 0 0
1 63 GLY QA 83 no 100.0 99.9 1.046 1.047 0.001 12 7 no 0.080 0 0
1 64 VAL QG 11 no 100.0 100.0 24.122 24.122 0.000 32 9 no 0.075 0 0
1 65 LEU QB 80 no 100.0 99.9 0.577 0.577 0.000 12 6 no 0.075 0 0
1 65 LEU QD 14 no 100.0 74.5 26.268 35.280 9.012 29 16 no 0.006 0 0
1 66 LEU QB 46 no 100.0 99.6 0.452 0.454 0.002 16 9 no 0.139 0 0
1 66 LEU QD 8 no 100.0 59.7 2.990 5.006 2.016 37 19 no 0.011 0 0
1 67 LYS QB 58 no 100.0 100.0 0.538 0.538 0.000 14 6 no 0.000 0 0
1 67 LYS QD 76 no 100.0 100.0 1.624 1.625 0.001 12 5 no 0.080 0 0
1 67 LYS QE 214 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.065 0 0
1 67 LYS QG 75 no 100.0 99.1 0.425 0.429 0.004 12 5 no 0.125 0 0
1 68 GLU QB 70 no 100.0 100.0 0.262 0.262 0.000 12 3 no 0.000 0 0
1 69 LEU QB 74 no 100.0 100.0 0.338 0.338 0.000 12 5 no 0.000 0 0
1 69 LEU QD 16 no 100.0 99.6 11.255 11.303 0.048 28 11 no 0.278 0 0
1 70 GLY QA 181 no 100.0 100.0 0.664 0.664 0.000 5 5 no 0.000 0 0
1 71 ASN QB 38 no 100.0 99.9 2.575 2.577 0.002 16 4 no 0.134 0 0
1 71 ASN QD 208 no 95.0 99.9 0.181 0.181 0.000 4 1 no 0.061 0 0
1 72 LYS QB 137 no 100.0 98.6 0.282 0.286 0.004 8 3 no 0.192 0 0
1 72 LYS QD 213 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.085 0 0
1 72 LYS QE 196 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QG 195 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 93 no 100.0 99.7 0.853 0.855 0.003 11 6 no 0.192 0 0
1 73 LEU QD 20 no 100.0 73.4 8.676 11.827 3.151 27 13 no 0.233 0 0
1 74 GLU QB 229 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 194 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 LYS QB 228 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QD 227 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 LYS QG 193 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.197 0 0
2 5 LEU QB 35 no 100.0 99.7 4.421 4.436 0.015 17 9 no 0.451 0 0
2 5 LEU QD 55 no 100.0 99.2 2.119 2.135 0.016 15 9 no 0.286 0 0
2 6 LYS QB 31 no 100.0 100.0 1.770 1.770 0.000 18 7 no 0.052 0 0
2 6 LYS QD 140 no 100.0 100.0 3.074 3.074 0.000 8 4 no 0.031 0 0
2 6 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.041 0 0
2 6 LYS QG 87 no 100.0 100.0 1.955 1.955 0.001 11 4 no 0.094 0 0
2 7 PHE QB 103 no 100.0 100.0 1.092 1.092 0.000 10 3 no 0.000 0 0
2 7 PHE QD 41 no 100.0 100.0 41.831 41.831 0.001 16 7 no 0.085 0 0
2 7 PHE QE 207 no 100.0 100.0 3.947 3.947 0.000 4 1 no 0.031 0 0
2 8 GLU QB 102 no 95.0 100.0 0.209 0.209 0.000 10 3 no 0.041 0 0
2 8 GLU QG 65 no 95.0 99.9 1.106 1.107 0.001 12 2 no 0.169 0 0
2 9 ILE QG 52 no 15.0 99.2 0.010 0.010 0.000 15 7 no 0.035 0 0
2 10 ILE QG 23 no 100.0 99.9 0.863 0.863 0.001 21 8 no 0.091 0 0
2 11 GLU QB 90 no 40.0 99.9 0.034 0.034 0.000 11 5 no 0.262 0 0
2 11 GLU QG 192 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 GLU QB 146 no 100.0 100.0 0.015 0.015 0.000 7 0 no 0.000 0 0
2 12 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 13 LEU QB 79 no 100.0 100.0 0.857 0.857 0.000 12 6 no 0.000 0 0
2 13 LEU QD 5 no 100.0 65.2 20.106 30.816 10.709 38 14 yes 3.501 36 37
2 14 ILE QG 117 no 100.0 100.0 0.151 0.151 0.000 9 2 no 0.000 0 0
2 15 VAL QG 9 no 100.0 100.0 12.344 12.348 0.004 34 10 no 0.175 0 0
2 16 LEU QB 206 no 100.0 100.0 0.893 0.893 0.000 4 1 no 0.000 0 0
2 16 LEU QD 17 no 100.0 99.9 7.250 7.258 0.008 27 8 no 0.200 0 0
2 17 SER QB 226 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 GLU QB 151 no 15.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0
2 18 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 19 ASN QB 225 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 19 ASN QD 110 no 100.0 99.0 0.464 0.468 0.005 10 6 no 0.173 0 0
2 21 LYS QB 47 no 95.0 100.0 0.255 0.255 0.000 15 3 no 0.000 0 0
2 21 LYS QD 224 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
2 21 LYS QE 166 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
2 21 LYS QG 155 no 95.0 100.0 0.179 0.179 0.000 7 2 no 0.034 0 0
2 22 GLY QA 170 no 100.0 100.0 0.083 0.083 0.000 6 3 no 0.000 0 0
2 23 TRP QB 69 no 100.0 100.0 1.133 1.133 0.000 12 3 no 0.019 0 0
2 24 ARG QB 178 no 100.0 98.5 0.621 0.631 0.009 5 2 no 0.185 0 0
2 24 ARG QD 191 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 ARG QG 57 no 80.0 92.4 0.377 0.407 0.031 14 4 no 0.346 0 0
2 26 GLU QB 212 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 26 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 27 LEU QB 33 no 100.0 100.0 0.676 0.676 0.000 17 6 no 0.000 0 0
2 27 LEU QD 3 no 100.0 77.0 18.514 24.044 5.529 43 21 yes 1.965 21 35
2 28 ASN QB 223 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 28 ASN QD 222 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
2 29 ARG QB 43 no 100.0 99.7 0.792 0.795 0.003 16 8 no 0.173 0 0
2 29 ARG QD 112 yes 90.0 43.9 2.982 6.795 3.813 10 10 no 0.262 0 0
2 29 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 30 VAL QG 1 no 100.0 100.0 12.395 12.396 0.001 55 12 no 0.091 0 0
2 31 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
2 32 TRP QB 172 no 100.0 100.0 0.024 0.024 0.000 5 0 no 0.000 0 0
2 33 ASN QB 27 no 100.0 99.6 1.900 1.908 0.008 19 9 no 0.150 0 0
2 33 ASN QD 60 no 100.0 99.1 1.525 1.539 0.013 14 9 no 0.286 0 0
2 34 ASP QB 159 no 100.0 100.0 0.142 0.142 0.000 6 0 no 0.000 0 0
2 37 PRO QB 39 no 100.0 99.6 0.387 0.389 0.002 16 6 no 0.091 0 0
2 37 PRO QD 145 no 85.0 100.0 0.060 0.060 0.000 7 0 no 0.000 0 0
2 37 PRO QG 132 no 55.0 100.0 0.375 0.375 0.000 8 2 no 0.011 0 0
2 38 LYS QB 97 no 100.0 98.4 0.837 0.851 0.014 10 2 no 0.191 0 0
2 38 LYS QD 116 no 80.0 99.3 0.151 0.152 0.001 9 2 no 0.092 0 0
2 38 LYS QE 158 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 38 LYS QG 84 no 100.0 100.0 2.015 2.016 0.001 11 0 no 0.088 0 0
2 39 TYR QB 138 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 39 TYR QD 49 no 60.0 36.6 6.674 18.238 11.565 15 5 yes 2.636 63 111
2 39 TYR QE 51 no 60.0 35.7 12.980 36.315 23.334 15 7 yes 3.693 109 134
2 40 ASP QB 96 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 41 ILE QG 144 no 100.0 100.0 0.283 0.283 0.000 7 0 no 0.000 0 0
2 44 TRP QB 171 no 35.0 100.0 0.019 0.019 0.000 5 0 no 0.000 0 0
2 45 SER QB 221 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 PRO QD 127 no 80.0 94.6 0.012 0.013 0.001 8 0 no 0.084 0 0
2 46 PRO QG 190 no 100.0 99.5 0.567 0.569 0.003 4 0 no 0.162 0 0
2 48 HIS QB 220 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
2 49 GLU QB 175 no 20.0 100.0 0.059 0.059 0.000 5 1 no 0.000 0 0
2 49 GLU QG 107 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.136 0 0
2 50 LYS QB 25 no 95.0 99.4 0.573 0.577 0.004 19 6 no 0.136 0 0
2 50 LYS QD 122 no 100.0 99.3 0.956 0.963 0.006 9 3 no 0.165 0 0
2 50 LYS QE 106 no 95.0 99.6 1.449 1.455 0.006 10 4 no 0.156 0 0
2 50 LYS QG 86 no 100.0 100.0 0.987 0.987 0.000 11 4 no 0.032 0 0
2 51 MET QB 189 no 100.0 100.0 0.039 0.039 0.000 4 0 no 0.000 0 0
2 51 MET QG 188 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 52 GLY QA 219 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 LYS QB 218 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 53 LYS QD 217 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
2 54 GLY QA 94 no 70.0 98.3 0.038 0.039 0.001 10 1 no 0.084 0 0
2 55 ILE QG 114 no 100.0 100.0 0.902 0.902 0.000 9 1 no 0.041 0 0
2 57 LEU QD 21 no 100.0 80.0 37.299 46.609 9.310 24 7 no 0.107 0 0
2 58 SER QB 131 no 100.0 99.9 0.777 0.778 0.001 8 2 no 0.126 0 0
2 59 GLU QB 121 no 100.0 67.8 4.000 5.898 1.899 9 3 no 0.000 0 0
2 59 GLU QG 120 no 100.0 63.6 4.322 6.801 2.479 9 3 no 0.126 0 0
2 60 GLU QB 187 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 GLU QG 150 no 30.0 100.0 0.003 0.003 0.000 7 1 no 0.000 0 0
2 61 GLU QB 154 no 100.0 100.0 0.193 0.193 0.000 7 2 no 0.000 0 0
2 61 GLU QG 186 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 PHE QB 185 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 62 PHE QD 29 yes 100.0 100.0 14.787 14.787 0.000 19 11 no 0.000 0 0
2 62 PHE QE 62 yes 100.0 98.9 22.207 22.454 0.247 14 10 no 0.038 0 0
2 63 GLY QA 82 no 100.0 100.0 1.168 1.168 0.000 12 7 no 0.063 0 0
2 64 VAL QG 12 no 100.0 100.0 21.923 21.923 0.000 32 10 no 0.055 0 0
2 65 LEU QB 78 no 100.0 99.9 0.596 0.596 0.000 12 6 no 0.055 0 0
2 65 LEU QD 13 no 100.0 76.5 26.367 34.446 8.079 29 16 no 0.012 0 0
2 66 LEU QB 45 no 100.0 99.2 0.529 0.533 0.004 16 9 no 0.233 0 0
2 66 LEU QD 7 no 100.0 63.7 3.577 5.617 2.041 37 19 no 0.052 0 0
2 67 LYS QB 59 no 100.0 100.0 0.678 0.678 0.000 14 7 no 0.000 0 0
2 67 LYS QD 77 no 100.0 99.9 1.930 1.932 0.003 12 6 no 0.209 0 0
2 67 LYS QE 126 no 70.0 99.7 2.113 2.118 0.006 9 6 no 0.172 0 0
2 67 LYS QG 73 no 95.0 99.4 0.456 0.459 0.003 12 5 no 0.153 0 0
2 68 GLU QB 68 no 100.0 100.0 0.319 0.319 0.000 12 3 no 0.000 0 0
2 69 LEU QB 72 no 100.0 100.0 0.363 0.363 0.000 12 5 no 0.000 0 0
2 69 LEU QD 15 no 100.0 99.5 11.046 11.104 0.058 28 11 no 0.319 0 0
2 70 GLY QA 180 no 100.0 100.0 0.634 0.634 0.000 5 5 no 0.000 0 0
2 71 ASN QB 37 no 100.0 99.9 2.720 2.723 0.003 16 4 no 0.185 0 0
2 71 ASN QD 205 no 100.0 99.5 0.161 0.162 0.001 4 1 no 0.123 0 0
2 72 LYS QB 136 no 100.0 100.0 0.148 0.148 0.000 8 3 no 0.000 0 0
2 72 LYS QD 211 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.185 0 0
2 72 LYS QE 184 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.198 0 0
2 72 LYS QG 183 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 73 LEU QB 92 no 100.0 100.0 0.802 0.802 0.000 11 6 no 0.000 0 0
2 73 LEU QD 19 no 100.0 72.6 8.967 12.349 3.382 27 13 no 0.139 0 0
2 74 GLU QB 216 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 74 GLU QG 182 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
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