NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451937 |
2rp4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rp4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 348
_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 2.770
_Stereo_assign_list.Total_e_high_states 226.155
_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 11 GLU QB 168 no 85.0 8.6 0.001 0.013 0.012 8 3 no 0.149 0 0
1 11 GLU QG 136 no 85.0 73.2 0.031 0.042 0.011 9 3 no 0.147 0 0
1 12 TRP QB 184 no 100.0 99.9 1.191 1.191 0.001 7 0 no 0.075 0 0
1 13 ASN QB 260 no 100.0 99.9 0.408 0.409 0.000 5 0 no 0.063 0 0
1 15 SER QB 203 no 90.0 71.8 0.008 0.011 0.003 6 0 no 0.176 0 0
1 16 ARG QB 212 no 70.0 100.0 0.159 0.159 0.000 6 2 no 0.002 0 0
1 16 ARG QD 232 no 25.0 42.8 0.003 0.006 0.003 6 4 no 0.102 0 0
1 16 ARG QG 268 no 40.0 97.0 0.117 0.120 0.004 5 2 no 0.102 0 0
1 18 PRO QB 220 no 100.0 96.2 0.005 0.005 0.000 6 3 no 0.076 0 0
1 18 PRO QD 316 no 100.0 97.9 0.524 0.536 0.011 3 0 no 0.154 0 0
1 18 PRO QG 195 no 100.0 97.4 0.324 0.333 0.009 7 3 no 0.092 0 0
1 19 ASP QB 288 no 40.0 92.4 0.038 0.042 0.003 4 0 no 0.156 0 0
1 20 GLY QA 287 no 65.0 61.8 0.027 0.043 0.016 4 0 no 0.291 0 0
1 21 ASP QB 194 no 80.0 91.3 0.364 0.399 0.035 7 3 no 0.341 0 0
1 22 TYR QB 128 no 100.0 99.6 2.242 2.250 0.008 9 1 no 0.211 0 0
1 23 ARG QB 80 no 100.0 97.7 0.678 0.694 0.016 11 5 no 0.183 0 0
1 23 ARG QD 92 no 50.0 92.6 0.170 0.183 0.014 11 7 no 0.183 0 0
1 23 ARG QG 96 no 70.0 89.0 0.150 0.169 0.019 11 8 no 0.179 0 0
1 24 LEU QB 264 no 85.0 99.6 0.031 0.031 0.000 5 1 no 0.020 0 0
1 28 CYS QB 167 no 100.0 96.7 0.180 0.186 0.006 8 3 no 0.127 0 0
1 29 PRO QB 211 no 25.0 99.6 0.008 0.008 0.000 6 2 no 0.018 0 0
1 29 PRO QD 286 no 100.0 100.0 0.914 0.914 0.000 4 0 no 0.025 0 0
1 29 PRO QG 188 no 100.0 99.7 0.214 0.215 0.001 7 2 no 0.034 0 0
1 30 ASN QB 259 no 100.0 99.6 2.547 2.556 0.009 5 0 no 0.155 0 0
1 31 LYS QB 300 no 60.0 66.4 0.006 0.009 0.003 4 4 no 0.101 0 0
1 31 LYS QE 328 no 10.0 99.9 0.008 0.008 0.000 3 3 no 0.009 0 0
1 31 LYS QG 327 no 0.0 0.0 0.000 0.003 0.003 3 3 no 0.101 0 0
1 32 GLU QB 72 no 60.0 38.7 0.004 0.009 0.006 12 5 no 0.153 0 0
1 32 GLU QG 52 no 70.0 37.9 0.003 0.007 0.004 13 5 no 0.097 0 0
1 33 TRP QB 135 no 100.0 99.8 2.528 2.534 0.006 9 3 no 0.090 0 0
1 34 LEU QB 340 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 LEU QB 258 no 35.0 3.4 0.000 0.004 0.004 5 0 no 0.122 0 0
1 36 GLN QB 112 no 100.0 99.8 1.044 1.046 0.003 10 4 no 0.098 0 0
1 36 GLN QG 152 no 35.0 10.6 0.001 0.006 0.005 9 6 no 0.112 0 0
1 37 SER QB 285 no 100.0 94.6 0.380 0.402 0.022 4 0 no 0.144 0 0
1 39 GLU QB 257 no 100.0 99.7 0.882 0.885 0.003 5 0 no 0.162 0 0
1 39 GLU QG 284 no 95.0 70.6 0.008 0.012 0.003 4 0 no 0.169 0 0
1 40 GLY QA 183 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.070 0 0
1 41 MET QB 296 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.023 0 0
1 41 MET QG 219 no 65.0 98.5 0.066 0.067 0.001 6 3 no 0.068 0 0
1 44 GLU QB 116 no 100.0 99.5 0.532 0.535 0.003 10 6 no 0.112 0 0
1 44 GLU QG 148 no 100.0 59.2 0.037 0.063 0.026 9 5 no 0.235 0 0
1 48 GLU QB 315 no 100.0 99.9 0.819 0.820 0.001 3 0 no 0.060 0 0
1 48 GLU QG 292 no 50.0 88.0 0.003 0.003 0.000 4 1 no 0.052 0 0
1 50 LEU QB 339 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 ARG QB 256 no 100.0 99.7 3.394 3.404 0.010 5 0 no 0.359 0 0
1 51 ARG QD 231 no 20.0 56.1 0.001 0.001 0.001 6 4 no 0.089 0 0
1 51 ARG QG 230 no 60.0 98.3 0.035 0.036 0.001 6 4 no 0.089 0 0
1 52 ASN QB 60 no 100.0 99.7 2.119 2.125 0.006 13 6 no 0.099 0 0
1 53 PRO QD 255 no 100.0 99.2 2.220 2.237 0.017 5 0 no 0.170 0 0
1 53 PRO QG 314 no 100.0 99.3 1.102 1.109 0.007 3 0 no 0.124 0 0
1 54 ASN QB 182 no 95.0 98.4 0.006 0.006 0.000 7 0 no 0.025 0 0
1 55 GLN QB 4 no 100.0 99.4 4.484 4.511 0.027 23 13 no 0.103 0 0
1 55 GLN QG 36 no 100.0 99.9 0.391 0.392 0.000 14 8 no 0.050 0 0
1 56 GLU QB 332 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.092 0 0
1 56 GLU QG 68 no 95.0 94.3 0.104 0.111 0.006 13 12 no 0.101 0 0
1 57 ASN QB 320 no 95.0 39.0 0.001 0.003 0.002 3 1 no 0.167 0 0
1 58 LEU QB 144 no 100.0 99.3 3.080 3.100 0.020 9 4 no 0.103 0 0
1 59 ARG QB 100 no 100.0 97.8 1.283 1.313 0.029 11 10 no 0.244 0 0
1 59 ARG QD 44 no 100.0 93.0 0.141 0.152 0.011 14 11 no 0.244 0 0
1 59 ARG QG 16 no 100.0 98.0 1.265 1.291 0.026 18 11 no 0.193 0 0
1 60 ARG QB 79 no 100.0 99.8 1.904 1.908 0.004 11 5 no 0.098 0 0
1 60 ARG QD 8 no 100.0 96.5 0.189 0.195 0.007 22 17 no 0.113 0 0
1 60 ARG QG 20 no 100.0 97.5 0.316 0.324 0.008 18 14 no 0.105 0 0
1 61 HIS QB 108 no 100.0 98.7 2.591 2.625 0.034 10 0 no 0.175 0 0
1 63 ASN QB 107 no 100.0 98.3 1.006 1.023 0.018 10 0 no 0.122 0 0
1 64 LYS QB 48 no 100.0 96.9 0.472 0.487 0.015 14 12 no 0.104 0 0
1 64 LYS QD 43 no 100.0 97.5 0.273 0.280 0.007 14 11 no 0.131 0 0
1 64 LYS QE 12 no 100.0 99.3 1.836 1.848 0.012 19 14 no 0.163 0 0
1 64 LYS QG 32 no 100.0 94.6 0.496 0.525 0.028 15 12 no 0.170 0 0
1 65 LEU QB 202 no 100.0 99.0 2.472 2.497 0.025 6 0 no 0.201 0 0
1 66 LEU QB 124 no 100.0 99.9 1.363 1.364 0.001 9 0 no 0.082 0 0
1 67 SER QB 181 no 100.0 98.9 1.573 1.591 0.017 7 0 no 0.192 0 0
1 68 LEU QB 254 no 55.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 69 LYS QE 348 no 20.0 100.0 0.005 0.005 0.000 1 1 no 0.000 0 0
1 69 LYS QG 347 no 30.0 100.0 0.019 0.019 0.000 1 1 no 0.000 0 0
1 70 LYS QB 24 no 100.0 98.1 0.250 0.255 0.005 17 10 no 0.095 0 0
1 70 LYS QD 120 no 85.0 0.3 0.000 0.005 0.005 10 8 no 0.119 0 0
1 70 LYS QE 156 no 80.0 99.0 0.091 0.092 0.001 9 9 no 0.053 0 0
1 70 LYS QG 64 no 100.0 97.2 0.357 0.367 0.010 13 9 no 0.119 0 0
1 71 ARG QB 59 no 100.0 99.8 0.925 0.927 0.002 13 6 no 0.065 0 0
1 71 ARG QD 28 no 100.0 95.6 0.162 0.169 0.007 15 8 no 0.143 0 0
1 71 ARG QG 91 no 100.0 96.8 0.184 0.190 0.006 11 7 no 0.143 0 0
1 73 TYR QB 160 no 100.0 99.8 2.412 2.417 0.005 8 2 no 0.134 0 0
1 74 GLU QB 143 no 100.0 96.9 0.807 0.832 0.025 9 4 no 0.241 0 0
1 74 GLU QG 84 no 85.0 61.2 0.044 0.072 0.028 11 6 no 0.241 0 0
1 75 LEU QB 313 no 80.0 99.9 0.109 0.109 0.000 3 0 no 0.048 0 0
2 11 GLU QB 166 no 90.0 11.0 0.002 0.016 0.014 8 3 no 0.195 0 0
2 11 GLU QG 134 no 90.0 67.7 0.030 0.044 0.014 9 3 no 0.197 0 0
2 12 TRP QB 180 no 100.0 100.0 1.189 1.190 0.000 7 0 no 0.060 0 0
2 13 ASN QB 253 no 100.0 99.8 0.452 0.453 0.001 5 0 no 0.111 0 0
2 15 SER QB 201 no 70.0 50.4 0.005 0.009 0.005 6 0 no 0.144 0 0
2 16 ARG QB 210 no 65.0 99.6 0.093 0.094 0.000 6 2 no 0.077 0 0
2 16 ARG QD 229 no 75.0 27.1 0.001 0.005 0.004 6 4 no 0.218 0 0
2 16 ARG QG 267 no 35.0 96.1 0.074 0.077 0.003 5 2 no 0.102 0 0
2 18 PRO QB 218 no 100.0 98.0 0.005 0.005 0.000 6 3 no 0.076 0 0
2 18 PRO QD 312 no 100.0 97.6 0.533 0.546 0.013 3 0 no 0.157 0 0
2 18 PRO QG 193 no 100.0 97.1 0.323 0.332 0.010 7 3 no 0.103 0 0
2 19 ASP QB 283 no 35.0 95.8 0.060 0.063 0.003 4 0 no 0.116 0 0
2 20 GLY QA 282 no 75.0 78.2 0.042 0.053 0.012 4 0 no 0.256 0 0
2 21 ASP QB 192 no 80.0 90.4 0.263 0.291 0.028 7 3 no 0.341 0 0
2 22 TYR QB 127 no 100.0 99.5 2.206 2.218 0.012 9 1 no 0.273 0 0
2 23 ARG QB 78 no 100.0 99.0 0.721 0.728 0.007 11 5 no 0.167 0 0
2 23 ARG QD 90 no 60.0 91.3 0.123 0.135 0.012 11 7 no 0.147 0 0
2 23 ARG QG 95 no 70.0 85.3 0.089 0.105 0.015 11 8 no 0.167 0 0
2 24 LEU QB 263 no 65.0 98.9 0.013 0.014 0.000 5 1 no 0.020 0 0
2 28 CYS QB 165 no 100.0 97.0 0.182 0.188 0.006 8 3 no 0.111 0 0
2 29 PRO QB 209 no 30.0 96.9 0.004 0.004 0.000 6 2 no 0.048 0 0
2 29 PRO QD 281 no 100.0 100.0 0.915 0.915 0.000 4 0 no 0.053 0 0
2 29 PRO QG 187 no 100.0 99.6 0.270 0.271 0.001 7 2 no 0.069 0 0
2 30 ASN QB 252 no 100.0 99.7 2.496 2.502 0.006 5 0 no 0.171 0 0
2 31 LYS QB 299 no 40.0 68.2 0.009 0.013 0.004 4 4 no 0.168 0 0
2 31 LYS QE 326 no 95.0 90.9 0.003 0.003 0.000 3 3 no 0.168 0 0
2 31 LYS QG 325 no 100.0 0.0 0.000 0.001 0.001 3 3 no 0.098 0 0
2 32 GLU QB 71 no 65.0 55.0 0.004 0.007 0.003 12 5 no 0.089 0 0
2 32 GLU QG 51 no 80.0 49.0 0.003 0.006 0.003 13 5 no 0.089 0 0
2 33 TRP QB 133 no 100.0 99.8 2.580 2.586 0.006 9 3 no 0.144 0 0
2 34 LEU QB 338 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 35 LEU QB 251 no 85.0 11.4 0.000 0.002 0.002 5 0 no 0.130 0 0
2 36 GLN QB 111 no 95.0 99.4 0.960 0.965 0.006 10 4 no 0.191 0 0
2 36 GLN QG 151 no 65.0 25.5 0.001 0.006 0.004 9 6 no 0.112 0 0
2 37 SER QB 280 no 100.0 95.4 0.371 0.388 0.018 4 0 no 0.147 0 0
2 39 GLU QB 250 no 100.0 99.7 0.804 0.806 0.002 5 0 no 0.145 0 0
2 39 GLU QG 279 no 95.0 69.4 0.008 0.011 0.003 4 0 no 0.174 0 0
2 40 GLY QA 179 no 100.0 6.9 0.000 0.003 0.003 7 0 no 0.065 0 0
2 41 MET QB 295 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.022 0 0
2 41 MET QG 217 no 80.0 98.8 0.101 0.102 0.001 6 3 no 0.062 0 0
2 44 GLU QB 115 no 100.0 99.5 0.492 0.495 0.003 10 6 no 0.112 0 0
2 44 GLU QG 147 no 100.0 56.3 0.042 0.075 0.033 9 5 no 0.287 0 0
2 48 GLU QB 311 no 100.0 99.9 0.846 0.847 0.001 3 0 no 0.073 0 0
2 48 GLU QG 291 no 50.0 90.0 0.003 0.003 0.000 4 1 no 0.072 0 0
2 50 LEU QB 337 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 51 ARG QB 249 no 100.0 99.8 3.268 3.274 0.006 5 0 no 0.173 0 0
2 51 ARG QD 228 no 35.0 89.5 0.004 0.004 0.000 6 4 no 0.083 0 0
2 51 ARG QG 227 no 75.0 99.2 0.052 0.052 0.000 6 4 no 0.083 0 0
2 52 ASN QB 58 no 100.0 99.8 2.059 2.064 0.005 13 6 no 0.102 0 0
2 53 PRO QD 248 no 100.0 99.3 2.235 2.250 0.015 5 0 no 0.154 0 0
2 53 PRO QG 310 no 100.0 99.4 1.103 1.110 0.007 3 0 no 0.098 0 0
2 54 ASN QB 178 no 75.0 68.0 0.004 0.005 0.002 7 0 no 0.112 0 0
2 55 GLN QB 3 no 100.0 99.4 4.392 4.419 0.026 23 13 no 0.117 0 0
2 55 GLN QG 35 no 100.0 99.7 0.319 0.320 0.001 14 8 no 0.104 0 0
2 56 GLU QB 331 no 0.0 0.0 0.000 0.003 0.003 2 2 no 0.099 0 0
2 56 GLU QG 67 no 95.0 94.1 0.084 0.090 0.005 13 12 no 0.133 0 0
2 57 ASN QB 319 no 100.0 90.6 0.003 0.003 0.000 3 1 no 0.167 0 0
2 58 LEU QB 142 no 100.0 99.4 3.157 3.175 0.018 9 4 no 0.117 0 0
2 59 ARG QB 99 no 100.0 97.1 1.275 1.313 0.038 11 10 no 0.293 0 0
2 59 ARG QD 42 no 90.0 86.6 0.115 0.133 0.018 14 11 no 0.293 0 0
2 59 ARG QG 15 no 100.0 98.0 1.262 1.287 0.026 18 11 no 0.177 0 0
2 60 ARG QB 77 no 100.0 99.9 2.003 2.006 0.003 11 5 no 0.097 0 0
2 60 ARG QD 7 no 100.0 94.0 0.175 0.186 0.011 22 17 no 0.202 0 0
2 60 ARG QG 19 no 100.0 96.5 0.307 0.318 0.011 18 14 no 0.202 0 0
2 61 HIS QB 106 no 100.0 98.9 2.585 2.613 0.029 10 0 no 0.165 0 0
2 63 ASN QB 105 no 100.0 98.4 0.958 0.974 0.016 10 0 no 0.112 0 0
2 64 LYS QB 47 no 100.0 96.4 0.412 0.427 0.015 14 12 no 0.100 0 0
2 64 LYS QD 41 no 100.0 98.4 0.281 0.285 0.004 14 11 no 0.102 0 0
2 64 LYS QE 11 no 100.0 99.4 1.833 1.844 0.011 19 14 no 0.153 0 0
2 64 LYS QG 31 no 100.0 95.3 0.501 0.526 0.025 15 12 no 0.154 0 0
2 65 LEU QB 200 no 100.0 99.2 2.316 2.335 0.018 6 0 no 0.178 0 0
2 66 LEU QB 123 no 100.0 100.0 1.327 1.327 0.000 9 0 no 0.061 0 0
2 67 SER QB 177 no 100.0 98.9 1.573 1.590 0.017 7 0 no 0.208 0 0
2 68 LEU QB 247 no 50.0 100.0 0.004 0.004 0.000 5 0 no 0.003 0 0
2 69 LYS QE 346 no 15.0 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
2 69 LYS QG 345 no 65.0 100.0 0.036 0.036 0.000 1 1 no 0.000 0 0
2 70 LYS QB 23 no 100.0 97.7 0.244 0.249 0.006 17 10 no 0.094 0 0
2 70 LYS QD 119 no 20.0 71.5 0.011 0.016 0.004 10 8 no 0.106 0 0
2 70 LYS QE 155 no 60.0 99.0 0.093 0.094 0.001 9 9 no 0.067 0 0
2 70 LYS QG 63 no 100.0 96.6 0.344 0.357 0.012 13 9 no 0.116 0 0
2 71 ARG QB 57 no 100.0 99.6 0.897 0.901 0.003 13 6 no 0.103 0 0
2 71 ARG QD 27 no 100.0 94.9 0.157 0.165 0.008 15 8 no 0.109 0 0
2 71 ARG QG 89 no 100.0 96.5 0.168 0.174 0.006 11 7 no 0.099 0 0
2 73 TYR QB 159 no 100.0 99.8 2.266 2.271 0.006 8 2 no 0.140 0 0
2 74 GLU QB 141 no 100.0 97.5 0.806 0.826 0.020 9 4 no 0.182 0 0
2 74 GLU QG 83 no 95.0 66.1 0.044 0.067 0.023 11 6 no 0.182 0 0
2 75 LEU QB 309 no 55.0 99.6 0.134 0.134 0.001 3 0 no 0.063 0 0
3 11 GLU QB 164 no 85.0 7.4 0.001 0.014 0.013 8 3 no 0.221 0 0
3 11 GLU QG 132 no 95.0 70.8 0.037 0.053 0.015 9 3 no 0.198 0 0
3 12 TRP QB 176 no 100.0 100.0 1.190 1.191 0.000 7 0 no 0.063 0 0
3 13 ASN QB 246 no 100.0 99.9 0.512 0.512 0.001 5 0 no 0.079 0 0
3 15 SER QB 199 no 75.0 42.9 0.003 0.007 0.004 6 0 no 0.142 0 0
3 16 ARG QB 208 no 70.0 99.6 0.133 0.133 0.000 6 2 no 0.079 0 0
3 16 ARG QD 226 no 90.0 68.4 0.002 0.002 0.001 6 4 no 0.102 0 0
3 16 ARG QG 266 no 60.0 98.6 0.164 0.166 0.002 5 2 no 0.102 0 0
3 18 PRO QB 216 no 100.0 95.7 0.005 0.005 0.000 6 3 no 0.070 0 0
3 18 PRO QD 308 no 100.0 97.8 0.502 0.513 0.011 3 0 no 0.161 0 0
3 18 PRO QG 191 no 100.0 97.3 0.331 0.340 0.009 7 3 no 0.102 0 0
3 19 ASP QB 278 no 35.0 77.8 0.010 0.013 0.003 4 0 no 0.150 0 0
3 20 GLY QA 277 no 85.0 78.2 0.039 0.050 0.011 4 0 no 0.272 0 0
3 21 ASP QB 207 no 85.0 94.8 0.357 0.376 0.020 6 2 no 0.199 0 0
3 22 TYR QB 126 no 100.0 99.3 2.183 2.198 0.015 9 1 no 0.250 0 0
3 23 ARG QB 76 no 100.0 99.0 0.708 0.715 0.007 11 5 no 0.149 0 0
3 23 ARG QD 88 no 55.0 91.8 0.133 0.144 0.012 11 7 no 0.149 0 0
3 23 ARG QG 94 no 75.0 81.0 0.056 0.069 0.013 11 8 no 0.137 0 0
3 24 LEU QB 262 no 50.0 96.5 0.007 0.007 0.000 5 1 no 0.023 0 0
3 28 CYS QB 163 no 100.0 97.7 0.174 0.178 0.004 8 3 no 0.096 0 0
3 29 PRO QB 206 no 35.0 97.0 0.006 0.006 0.000 6 2 no 0.043 0 0
3 29 PRO QD 276 no 100.0 100.0 0.936 0.936 0.000 4 0 no 0.019 0 0
3 29 PRO QG 186 no 100.0 99.5 0.155 0.155 0.001 7 2 no 0.042 0 0
3 30 ASN QB 245 no 100.0 99.6 2.530 2.540 0.010 5 0 no 0.178 0 0
3 31 LYS QB 298 no 35.0 47.0 0.002 0.005 0.002 4 4 no 0.129 0 0
3 31 LYS QE 324 no 85.0 51.9 0.000 0.001 0.000 3 3 no 0.129 0 0
3 31 LYS QG 323 no 0.0 0.0 0.000 0.002 0.002 3 3 no 0.093 0 0
3 32 GLU QB 70 no 55.0 17.5 0.001 0.008 0.006 12 5 no 0.180 0 0
3 32 GLU QG 50 no 85.0 35.7 0.003 0.007 0.005 13 5 no 0.095 0 0
3 33 TRP QB 131 no 100.0 99.8 2.527 2.532 0.005 9 3 no 0.084 0 0
3 34 LEU QB 336 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 35 LEU QB 244 no 25.0 5.7 0.000 0.002 0.002 5 0 no 0.123 0 0
3 36 GLN QB 110 no 100.0 99.7 0.981 0.984 0.003 10 4 no 0.099 0 0
3 36 GLN QG 150 no 20.0 3.1 0.000 0.006 0.006 9 6 no 0.112 0 0
3 37 SER QB 275 no 100.0 94.4 0.390 0.413 0.023 4 0 no 0.148 0 0
3 39 GLU QB 243 no 100.0 98.8 0.676 0.685 0.008 5 0 no 0.190 0 0
3 39 GLU QG 274 no 20.0 38.2 0.005 0.013 0.008 4 0 no 0.170 0 0
3 40 GLY QA 175 no 100.0 0.4 0.000 0.003 0.003 7 0 no 0.072 0 0
3 41 MET QB 294 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.035 0 0
3 41 MET QG 215 no 55.0 99.1 0.062 0.062 0.001 6 3 no 0.066 0 0
3 44 GLU QB 114 no 100.0 99.5 0.506 0.509 0.003 10 6 no 0.112 0 0
3 44 GLU QG 146 no 100.0 57.0 0.043 0.076 0.033 9 5 no 0.237 0 0
3 48 GLU QB 307 no 100.0 99.7 0.827 0.830 0.003 3 0 no 0.106 0 0
3 48 GLU QG 290 no 60.0 87.2 0.007 0.008 0.001 4 1 no 0.107 0 0
3 50 LEU QB 335 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 51 ARG QB 242 no 100.0 99.9 3.277 3.281 0.004 5 0 no 0.117 0 0
3 51 ARG QD 225 no 25.0 24.6 0.000 0.002 0.001 6 4 no 0.098 0 0
3 51 ARG QG 224 no 75.0 95.2 0.041 0.044 0.002 6 4 no 0.128 0 0
3 52 ASN QB 56 no 100.0 99.7 2.142 2.148 0.006 13 6 no 0.093 0 0
3 53 PRO QD 241 no 100.0 99.3 2.223 2.239 0.016 5 0 no 0.157 0 0
3 53 PRO QG 306 no 100.0 99.3 1.103 1.111 0.008 3 0 no 0.105 0 0
3 54 ASN QB 174 no 85.0 88.3 0.005 0.006 0.001 7 0 no 0.091 0 0
3 55 GLN QB 2 no 100.0 99.4 4.407 4.433 0.026 23 13 no 0.123 0 0
3 55 GLN QG 34 no 100.0 99.7 0.329 0.330 0.001 14 8 no 0.095 0 0
3 56 GLU QB 330 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.097 0 0
3 56 GLU QG 66 no 95.0 93.1 0.094 0.101 0.007 13 12 no 0.123 0 0
3 57 ASN QB 318 no 15.0 44.3 0.003 0.006 0.003 3 1 no 0.167 0 0
3 58 LEU QB 140 no 100.0 99.5 3.187 3.204 0.017 9 4 no 0.123 0 0
3 59 ARG QB 98 no 100.0 97.8 1.283 1.312 0.029 11 10 no 0.255 0 0
3 59 ARG QD 40 no 95.0 91.1 0.098 0.108 0.010 14 11 no 0.255 0 0
3 59 ARG QG 14 no 100.0 98.1 1.271 1.296 0.025 18 11 no 0.171 0 0
3 60 ARG QB 75 no 100.0 99.9 2.190 2.193 0.003 11 5 no 0.103 0 0
3 60 ARG QD 6 no 100.0 97.0 0.183 0.189 0.006 22 17 no 0.103 0 0
3 60 ARG QG 18 no 100.0 97.9 0.308 0.315 0.007 18 14 no 0.123 0 0
3 61 HIS QB 104 no 100.0 98.9 2.602 2.632 0.030 10 0 no 0.184 0 0
3 63 ASN QB 103 no 100.0 98.4 0.966 0.982 0.016 10 0 no 0.118 0 0
3 64 LYS QB 46 no 100.0 96.6 0.439 0.455 0.015 14 12 no 0.111 0 0
3 64 LYS QD 39 no 100.0 97.5 0.269 0.276 0.007 14 11 no 0.138 0 0
3 64 LYS QE 10 no 100.0 99.5 1.907 1.916 0.010 19 14 no 0.160 0 0
3 64 LYS QG 30 no 100.0 95.0 0.496 0.522 0.026 15 12 no 0.160 0 0
3 65 LEU QB 198 no 100.0 99.1 2.415 2.436 0.021 6 0 no 0.212 0 0
3 66 LEU QB 122 no 100.0 100.0 1.380 1.380 0.001 9 0 no 0.051 0 0
3 67 SER QB 173 no 100.0 99.0 1.556 1.571 0.015 7 0 no 0.232 0 0
3 68 LEU QB 240 no 50.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
3 69 LYS QE 344 no 10.0 99.9 0.004 0.004 0.000 1 1 no 0.007 0 0
3 69 LYS QG 343 no 55.0 100.0 0.035 0.035 0.000 1 1 no 0.007 0 0
3 70 LYS QB 22 no 100.0 97.3 0.245 0.252 0.007 17 10 no 0.100 0 0
3 70 LYS QD 118 no 25.0 68.5 0.007 0.010 0.003 10 8 no 0.104 0 0
3 70 LYS QE 154 no 75.0 98.5 0.102 0.104 0.002 9 9 no 0.064 0 0
3 70 LYS QG 62 no 100.0 97.0 0.361 0.372 0.011 13 9 no 0.110 0 0
3 71 ARG QB 55 no 100.0 99.7 0.944 0.946 0.003 13 6 no 0.082 0 0
3 71 ARG QD 26 no 100.0 96.1 0.170 0.177 0.007 15 8 no 0.100 0 0
3 71 ARG QG 87 no 100.0 97.4 0.208 0.214 0.006 11 7 no 0.100 0 0
3 73 TYR QB 158 no 100.0 99.7 2.453 2.460 0.007 8 2 no 0.142 0 0
3 74 GLU QB 139 no 100.0 97.5 0.787 0.806 0.020 9 4 no 0.242 0 0
3 74 GLU QG 82 no 95.0 67.5 0.047 0.070 0.023 11 6 no 0.242 0 0
3 75 LEU QB 305 no 90.0 99.5 0.183 0.184 0.001 3 0 no 0.109 0 0
4 11 GLU QB 162 no 90.0 17.2 0.002 0.011 0.009 8 3 no 0.175 0 0
4 11 GLU QG 130 no 85.0 69.1 0.033 0.048 0.015 9 3 no 0.179 0 0
4 12 TRP QB 172 no 100.0 99.9 1.181 1.182 0.001 7 0 no 0.102 0 0
4 13 ASN QB 239 no 100.0 99.8 0.463 0.464 0.001 5 0 no 0.139 0 0
4 15 SER QB 197 no 75.0 58.5 0.004 0.008 0.003 6 0 no 0.166 0 0
4 16 ARG QB 205 no 75.0 100.0 0.202 0.202 0.000 6 2 no 0.007 0 0
4 16 ARG QD 223 no 40.0 26.7 0.001 0.004 0.003 6 4 no 0.103 0 0
4 16 ARG QG 265 no 40.0 98.9 0.294 0.298 0.003 5 2 no 0.103 0 0
4 18 PRO QB 214 no 100.0 55.6 0.004 0.007 0.003 6 3 no 0.250 0 0
4 18 PRO QD 304 no 100.0 97.8 0.518 0.530 0.012 3 0 no 0.178 0 0
4 18 PRO QG 190 no 95.0 96.4 0.311 0.323 0.012 7 3 no 0.250 0 0
4 19 ASP QB 273 no 50.0 94.3 0.057 0.060 0.003 4 0 no 0.174 0 0
4 20 GLY QA 272 no 70.0 72.2 0.030 0.042 0.012 4 0 no 0.273 0 0
4 21 ASP QB 189 no 90.0 91.7 0.393 0.429 0.036 7 3 no 0.341 0 0
4 22 TYR QB 125 no 100.0 99.7 2.243 2.250 0.007 9 1 no 0.203 0 0
4 23 ARG QB 74 no 100.0 97.7 0.538 0.551 0.013 11 5 no 0.179 0 0
4 23 ARG QD 86 no 45.0 88.3 0.090 0.102 0.012 11 7 no 0.168 0 0
4 23 ARG QG 93 no 65.0 91.8 0.207 0.225 0.019 11 8 no 0.179 0 0
4 24 LEU QB 261 no 65.0 97.9 0.009 0.009 0.000 5 1 no 0.021 0 0
4 28 CYS QB 161 no 100.0 97.1 0.174 0.179 0.005 8 3 no 0.111 0 0
4 29 PRO QB 204 no 35.0 99.1 0.004 0.004 0.000 6 2 no 0.019 0 0
4 29 PRO QD 271 no 100.0 100.0 0.931 0.931 0.000 4 0 no 0.035 0 0
4 29 PRO QG 185 no 100.0 99.5 0.153 0.154 0.001 7 2 no 0.046 0 0
4 30 ASN QB 238 no 100.0 99.5 2.549 2.562 0.012 5 0 no 0.168 0 0
4 31 LYS QB 297 no 50.0 19.9 0.001 0.004 0.003 4 4 no 0.126 0 0
4 31 LYS QE 322 no 100.0 100.0 0.001 0.001 0.000 3 3 no 0.126 0 0
4 31 LYS QG 321 no 100.0 0.0 0.000 0.003 0.003 3 3 no 0.092 0 0
4 32 GLU QB 69 no 50.0 36.4 0.003 0.008 0.005 12 5 no 0.091 0 0
4 32 GLU QG 49 no 75.0 27.8 0.002 0.006 0.005 13 5 no 0.090 0 0
4 33 TRP QB 129 no 100.0 99.8 2.502 2.508 0.005 9 3 no 0.091 0 0
4 34 LEU QB 334 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 35 LEU QB 237 no 40.0 44.1 0.001 0.003 0.001 5 0 no 0.106 0 0
4 36 GLN QB 109 no 100.0 99.7 0.821 0.824 0.003 10 4 no 0.098 0 0
4 36 GLN QG 149 no 25.0 32.5 0.002 0.008 0.005 9 6 no 0.112 0 0
4 37 SER QB 270 no 100.0 94.6 0.384 0.406 0.022 4 0 no 0.148 0 0
4 39 GLU QB 236 no 100.0 99.8 0.785 0.787 0.002 5 0 no 0.114 0 0
4 39 GLU QG 269 no 95.0 65.3 0.006 0.009 0.003 4 0 no 0.174 0 0
4 40 GLY QA 171 no 100.0 2.2 0.000 0.003 0.003 7 0 no 0.063 0 0
4 41 MET QB 293 no 100.0 100.0 0.000 0.000 0.000 4 3 no 0.028 0 0
4 41 MET QG 213 no 80.0 98.9 0.082 0.082 0.001 6 3 no 0.064 0 0
4 44 GLU QB 113 no 100.0 99.5 0.518 0.521 0.003 10 6 no 0.112 0 0
4 44 GLU QG 145 no 100.0 58.1 0.042 0.072 0.030 9 5 no 0.247 0 0
4 48 GLU QB 303 no 100.0 99.8 0.717 0.718 0.001 3 0 no 0.072 0 0
4 48 GLU QG 289 no 50.0 61.7 0.002 0.004 0.001 4 1 no 0.119 0 0
4 50 LEU QB 333 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 51 ARG QB 235 no 100.0 99.8 3.304 3.310 0.006 5 0 no 0.154 0 0
4 51 ARG QD 222 no 35.0 79.3 0.003 0.003 0.001 6 4 no 0.083 0 0
4 51 ARG QG 221 no 70.0 98.6 0.049 0.050 0.001 6 4 no 0.083 0 0
4 52 ASN QB 54 no 100.0 99.7 2.402 2.408 0.006 13 6 no 0.124 0 0
4 53 PRO QD 234 no 100.0 99.2 2.208 2.225 0.017 5 0 no 0.156 0 0
4 53 PRO QG 302 no 100.0 99.4 1.100 1.107 0.007 3 0 no 0.106 0 0
4 54 ASN QB 170 no 85.0 88.1 0.004 0.004 0.001 7 0 no 0.098 0 0
4 55 GLN QB 1 no 100.0 99.4 4.754 4.784 0.030 23 13 no 0.131 0 0
4 55 GLN QG 33 no 100.0 99.9 0.379 0.379 0.000 14 8 no 0.075 0 0
4 56 GLU QB 329 no 0.0 0.0 0.000 0.003 0.003 2 2 no 0.096 0 0
4 56 GLU QG 65 no 100.0 97.7 0.208 0.212 0.005 13 12 no 0.096 0 0
4 57 ASN QB 317 no 90.0 54.1 0.002 0.003 0.002 3 1 no 0.167 0 0
4 58 LEU QB 138 no 100.0 99.3 3.176 3.197 0.021 9 4 no 0.131 0 0
4 59 ARG QB 97 no 100.0 97.6 1.288 1.319 0.032 11 10 no 0.203 0 0
4 59 ARG QD 38 no 100.0 92.5 0.132 0.142 0.011 14 11 no 0.203 0 0
4 59 ARG QG 13 no 100.0 98.1 1.265 1.290 0.025 18 11 no 0.184 0 0
4 60 ARG QB 73 no 100.0 99.9 1.920 1.922 0.002 11 5 no 0.100 0 0
4 60 ARG QD 5 no 100.0 96.2 0.188 0.196 0.008 22 17 no 0.133 0 0
4 60 ARG QG 17 no 100.0 98.6 0.442 0.448 0.006 18 14 no 0.100 0 0
4 61 HIS QB 102 no 100.0 98.9 2.597 2.625 0.028 10 0 no 0.160 0 0
4 63 ASN QB 101 no 100.0 98.4 0.957 0.972 0.016 10 0 no 0.109 0 0
4 64 LYS QB 45 no 100.0 96.9 0.403 0.416 0.013 14 12 no 0.106 0 0
4 64 LYS QD 37 no 100.0 98.0 0.302 0.308 0.006 14 11 no 0.103 0 0
4 64 LYS QE 9 no 100.0 99.0 1.679 1.695 0.016 19 14 no 0.178 0 0
4 64 LYS QG 29 no 100.0 94.7 0.475 0.502 0.027 15 12 no 0.160 0 0
4 65 LEU QB 196 no 100.0 99.2 2.337 2.356 0.019 6 0 no 0.180 0 0
4 66 LEU QB 121 no 100.0 99.9 1.366 1.367 0.001 9 0 no 0.098 0 0
4 67 SER QB 169 no 100.0 98.7 1.586 1.607 0.021 7 0 no 0.230 0 0
4 68 LEU QB 233 no 40.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
4 69 LYS QE 342 no 15.0 100.0 0.010 0.010 0.000 1 1 no 0.000 0 0
4 69 LYS QG 341 no 40.0 100.0 0.025 0.025 0.000 1 1 no 0.000 0 0
4 70 LYS QB 21 no 100.0 97.0 0.239 0.246 0.007 17 10 no 0.098 0 0
4 70 LYS QD 117 no 20.0 38.4 0.003 0.008 0.005 10 8 no 0.135 0 0
4 70 LYS QE 153 no 60.0 97.8 0.103 0.105 0.002 9 9 no 0.096 0 0
4 70 LYS QG 61 no 100.0 96.8 0.422 0.436 0.014 13 9 no 0.135 0 0
4 71 ARG QB 53 no 100.0 99.7 0.903 0.905 0.002 13 6 no 0.101 0 0
4 71 ARG QD 25 no 100.0 95.2 0.158 0.166 0.008 15 8 no 0.142 0 0
4 71 ARG QG 85 no 100.0 97.0 0.161 0.167 0.005 11 7 no 0.101 0 0
4 73 TYR QB 157 no 100.0 99.8 2.379 2.384 0.006 8 2 no 0.132 0 0
4 74 GLU QB 137 no 100.0 97.6 0.812 0.832 0.020 9 4 no 0.244 0 0
4 74 GLU QG 81 no 95.0 70.3 0.057 0.081 0.024 11 6 no 0.244 0 0
4 75 LEU QB 301 no 60.0 99.9 0.129 0.130 0.000 3 0 no 0.047 0 0
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Contact the webmaster for help, if required. Tuesday, July 2, 2024 10:56:46 AM GMT (wattos1)