NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435577 |
2jz4   |
15607 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jz4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 384
_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 0.627
_Stereo_assign_list.Total_e_high_states 269.036
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 GLN QB 106 no 100.0 99.4 1.008 1.014 0.006 4 0 no 0.106 0 0
1 2 GLN QG 285 no 90.0 99.4 0.357 0.359 0.002 2 0 no 0.075 0 0
1 3 LYS QB 309 no 55.0 89.5 0.014 0.016 0.002 2 1 no 0.070 0 0
1 3 LYS QD 13 no 100.0 99.9 2.308 2.312 0.003 7 2 no 0.070 0 0
1 3 LYS QE 366 no 55.0 99.4 0.041 0.042 0.000 1 0 no 0.069 0 0
1 3 LYS QG 284 no 10.0 6.4 0.000 0.002 0.002 2 0 no 0.070 0 0
1 4 VAL QG 47 no 65.0 96.9 0.140 0.145 0.004 5 0 no 0.095 0 0
1 5 GLU QB 180 no 100.0 99.9 1.742 1.743 0.001 3 0 no 0.063 0 0
1 5 GLU QG 105 no 100.0 99.7 1.485 1.489 0.004 4 0 no 0.075 0 0
1 8 GLY QA 129 no 95.0 99.9 1.370 1.372 0.002 4 1 no 0.070 0 0
1 9 GLY QA 148 no 60.0 99.8 0.744 0.745 0.001 4 2 no 0.081 0 0
1 11 GLY QA 66 no 100.0 99.7 1.540 1.545 0.004 5 1 no 0.097 0 0
1 12 GLY QA 5 no 100.0 99.9 2.578 2.582 0.003 8 2 no 0.088 0 0
1 14 SER QB 283 no 70.0 97.3 0.062 0.064 0.002 2 0 no 0.090 0 0
1 15 TRP QB 282 no 60.0 99.9 0.845 0.845 0.001 2 0 no 0.065 0 0
1 16 ASP QB 365 no 60.0 99.9 0.189 0.189 0.000 1 0 no 0.054 0 0
1 21 ASP QB 364 no 25.0 83.3 0.001 0.002 0.000 1 0 no 0.048 0 0
1 22 GLY QA 128 no 100.0 99.8 1.361 1.364 0.003 4 1 no 0.094 0 0
1 23 VAL QG 281 no 15.0 99.3 0.150 0.151 0.001 2 0 no 0.077 0 0
1 24 ARG QB 324 no 55.0 99.7 0.163 0.164 0.001 2 2 no 0.072 0 0
1 24 ARG QD 127 no 100.0 98.8 0.436 0.441 0.005 4 1 no 0.106 0 0
1 24 ARG QG 104 no 60.0 99.4 0.276 0.278 0.002 4 0 no 0.069 0 0
1 25 LYS QB 46 no 100.0 99.9 1.024 1.025 0.001 5 0 no 0.079 0 0
1 25 LYS QD 214 no 65.0 99.5 0.350 0.352 0.002 3 1 no 0.082 0 0
1 25 LYS QE 213 no 85.0 99.8 1.339 1.341 0.002 3 1 no 0.070 0 0
1 25 LYS QG 147 no 95.0 99.8 0.641 0.642 0.001 4 2 no 0.072 0 0
1 26 VAL QG 103 no 90.0 99.5 0.609 0.613 0.003 4 0 no 0.101 0 0
1 27 HIS QB 363 no 25.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 28 VAL QG 24 no 100.0 99.9 1.170 1.172 0.002 6 1 no 0.085 0 0
1 29 GLY QA 23 no 95.0 99.4 1.272 1.279 0.008 6 1 no 0.085 0 0
1 30 GLN QB 280 no 15.0 56.5 0.001 0.001 0.001 2 0 no 0.062 0 0
1 30 GLN QE 323 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.082 0 0
1 30 GLN QG 31 no 85.0 97.5 0.109 0.112 0.003 6 2 no 0.082 0 0
1 31 GLY QA 308 no 100.0 99.4 0.524 0.527 0.003 2 1 no 0.073 0 0
1 32 GLN QB 212 no 75.0 99.5 0.704 0.708 0.004 3 1 no 0.073 0 0
1 32 GLN QG 102 no 100.0 99.8 0.449 0.450 0.001 4 0 no 0.062 0 0
1 33 ASP QB 179 no 100.0 98.9 0.602 0.608 0.007 3 0 no 0.107 0 0
1 34 GLY QA 279 no 25.0 99.7 0.003 0.003 0.000 2 0 no 0.014 0 0
1 35 VAL QG 22 no 70.0 100.0 5.044 5.045 0.001 6 1 no 0.074 0 0
1 36 SER QB 307 no 25.0 99.8 0.338 0.339 0.001 2 1 no 0.060 0 0
1 37 SER QB 126 no 95.0 99.6 0.803 0.806 0.003 4 1 no 0.075 0 0
1 38 ILE QG 278 no 55.0 96.4 0.070 0.073 0.003 2 0 no 0.082 0 0
1 39 ASN QB 80 no 85.0 100.0 2.213 2.214 0.001 5 2 no 0.069 0 0
1 40 VAL QG 277 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 65 no 45.0 99.4 0.114 0.115 0.001 5 1 no 0.077 0 0
1 42 TYR QB 306 no 65.0 99.9 1.102 1.103 0.001 2 1 no 0.072 0 0
1 44 LYS QB 362 no 15.0 93.6 0.002 0.002 0.000 1 0 no 0.042 0 0
1 44 LYS QD 361 no 20.0 76.7 0.006 0.007 0.002 1 0 no 0.073 0 0
1 44 LYS QE 384 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 44 LYS QG 211 no 15.0 96.6 0.030 0.031 0.001 3 1 no 0.080 0 0
1 45 ASP QB 276 no 70.0 99.9 0.494 0.495 0.001 2 0 no 0.069 0 0
1 47 GLN QB 275 no 10.0 21.4 0.000 0.001 0.001 2 0 no 0.072 0 0
1 47 GLN QG 360 no 60.0 98.3 0.061 0.062 0.001 1 0 no 0.073 0 0
1 48 ASP QB 274 no 70.0 99.7 0.128 0.129 0.000 2 0 no 0.071 0 0
1 49 VAL QG 178 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 GLU QB 273 no 90.0 100.0 0.551 0.551 0.000 2 0 no 0.028 0 0
1 50 GLU QG 21 no 75.0 99.6 1.071 1.075 0.004 6 1 no 0.077 0 0
1 52 GLY QA 210 no 20.0 87.4 0.019 0.021 0.003 3 1 no 0.071 0 0
1 53 GLU QB 146 no 80.0 99.7 0.370 0.372 0.001 4 2 no 0.071 0 0
1 53 GLU QG 30 no 75.0 99.3 0.573 0.577 0.004 6 2 no 0.071 0 0
1 54 HIS QB 359 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLY QA 358 no 10.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 56 LYS QB 209 no 100.0 99.3 0.397 0.400 0.003 3 1 no 0.079 0 0
1 56 LYS QD 272 no 85.0 99.9 0.829 0.830 0.001 2 0 no 0.078 0 0
1 56 LYS QG 177 no 100.0 99.9 3.752 3.756 0.004 3 0 no 0.083 0 0
1 57 LYS QB 208 no 100.0 98.7 0.244 0.247 0.003 3 1 no 0.077 0 0
1 57 LYS QE 322 no 60.0 97.2 0.113 0.117 0.003 2 2 no 0.077 0 0
1 57 LYS QG 125 no 95.0 98.5 0.308 0.313 0.005 4 1 no 0.080 0 0
1 59 LEU QB 124 no 75.0 98.9 0.109 0.111 0.001 4 1 no 0.070 0 0
1 59 LEU QD 383 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 60 LEU QB 207 no 85.0 100.0 0.002 0.002 0.000 3 1 no 0.000 0 0
1 60 LEU QD 382 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 GLY QA 305 no 15.0 94.1 0.007 0.008 0.000 2 1 no 0.055 0 0
1 62 PHE QB 145 no 65.0 99.7 0.575 0.577 0.002 4 2 no 0.085 0 0
1 63 GLU QB 101 no 60.0 96.3 0.027 0.028 0.001 4 0 no 0.067 0 0
1 63 GLU QG 176 no 100.0 99.5 1.334 1.340 0.006 3 0 no 0.078 0 0
1 65 PHE QB 3 no 100.0 99.9 1.375 1.376 0.002 8 0 no 0.070 0 0
1 66 GLU QB 271 no 100.0 100.0 1.337 1.338 0.001 2 0 no 0.059 0 0
1 66 GLU QG 64 no 100.0 99.7 1.109 1.112 0.003 5 1 no 0.072 0 0
1 67 VAL QG 63 no 95.0 99.9 1.331 1.332 0.002 5 1 no 0.083 0 0
1 68 ASP QB 20 no 100.0 99.8 1.088 1.090 0.002 6 1 no 0.073 0 0
1 70 ASP QB 357 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ASP QB 14 no 100.0 99.8 1.821 1.825 0.003 7 3 no 0.076 0 0
1 72 TYR QB 227 no 75.0 99.9 1.313 1.315 0.002 3 2 no 0.068 0 0
1 73 ILE QG 62 no 80.0 99.7 0.363 0.364 0.001 5 1 no 0.083 0 0
1 74 VAL QG 11 no 100.0 100.0 5.231 5.233 0.002 7 1 no 0.083 0 0
1 76 VAL QG 45 no 95.0 99.9 0.939 0.940 0.001 5 0 no 0.110 0 0
1 77 GLN QB 100 no 5.0 98.4 0.021 0.021 0.000 4 0 no 0.069 0 0
1 77 GLN QG 175 no 40.0 98.8 0.073 0.074 0.001 3 0 no 0.066 0 0
1 78 VAL QG 44 no 70.0 99.7 0.682 0.684 0.002 5 0 no 0.093 0 0
1 80 TYR QB 61 no 60.0 99.0 0.175 0.177 0.002 5 1 no 0.072 0 0
1 81 ASP QB 43 no 100.0 100.0 1.459 1.459 0.000 5 0 no 0.053 0 0
1 82 ASN QB 29 no 75.0 99.5 0.514 0.517 0.003 6 2 no 0.087 0 0
1 82 ASN QD 321 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.056 0 0
1 83 VAL QG 144 no 90.0 99.9 1.721 1.722 0.001 4 2 no 0.082 0 0
1 84 PHE QB 174 no 85.0 99.4 0.406 0.408 0.002 3 0 no 0.072 0 0
1 85 GLY QA 320 no 100.0 99.8 0.720 0.721 0.002 2 2 no 0.066 0 0
1 86 GLN QB 79 no 100.0 99.9 1.812 1.814 0.001 5 2 no 0.065 0 0
1 86 GLN QG 143 no 95.0 99.9 2.351 2.353 0.002 4 2 no 0.073 0 0
1 87 ASP QB 270 no 70.0 98.9 0.116 0.117 0.001 2 0 no 0.087 0 0
1 88 SER QB 60 no 65.0 99.5 0.495 0.498 0.003 5 1 no 0.076 0 0
1 89 ASP QB 59 no 80.0 99.9 1.311 1.313 0.002 5 1 no 0.072 0 0
1 90 ILE QG 42 no 100.0 99.7 1.497 1.501 0.005 5 0 no 0.085 0 0
1 91 ILE QG 58 no 55.0 98.3 0.189 0.192 0.003 5 1 no 0.075 0 0
1 93 SER QB 142 no 45.0 97.3 0.134 0.138 0.004 4 2 no 0.081 0 0
1 94 ILE QG 173 no 35.0 99.0 0.044 0.044 0.000 3 0 no 0.056 0 0
1 96 PHE QB 356 no 20.0 95.1 0.018 0.019 0.001 1 0 no 0.069 0 0
1 97 ASN QB 10 no 100.0 99.6 1.168 1.172 0.005 7 1 no 0.083 0 0
1 97 ASN QD 16 no 100.0 99.9 1.310 1.311 0.001 6 0 no 0.081 0 0
1 99 PHE QB 41 no 100.0 99.9 0.913 0.914 0.001 5 0 no 0.068 0 0
1 100 LYS QB 226 no 100.0 99.6 0.616 0.619 0.002 3 2 no 0.079 0 0
1 100 LYS QD 225 no 95.0 99.3 0.558 0.562 0.004 3 2 no 0.081 0 0
1 100 LYS QE 206 no 95.0 99.4 1.246 1.254 0.007 3 1 no 0.090 0 0
1 100 LYS QG 205 no 10.0 97.3 0.056 0.057 0.002 3 1 no 0.069 0 0
1 102 LYS QB 269 no 70.0 99.3 0.142 0.143 0.001 2 0 no 0.077 0 0
1 102 LYS QD 304 no 70.0 98.4 0.092 0.093 0.001 2 1 no 0.085 0 0
1 102 LYS QE 381 no 50.0 98.1 0.019 0.019 0.000 1 1 no 0.085 0 0
1 102 LYS QG 268 no 45.0 98.5 0.033 0.034 0.001 2 0 no 0.079 0 0
1 104 SER QB 224 no 95.0 99.9 1.298 1.299 0.001 3 2 no 0.069 0 0
1 105 PRO QB 303 no 100.0 98.9 0.304 0.308 0.003 2 1 no 0.071 0 0
1 105 PRO QD 204 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.057 0 0
1 105 PRO QG 302 no 100.0 99.9 0.301 0.301 0.000 2 1 no 0.056 0 0
1 106 PRO QB 301 no 100.0 100.0 0.595 0.595 0.000 2 1 no 0.000 0 0
1 106 PRO QD 300 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 106 PRO QG 355 no 20.0 97.7 0.022 0.023 0.001 1 0 no 0.061 0 0
1 107 TYR QB 203 no 90.0 98.6 0.110 0.111 0.002 3 1 no 0.075 0 0
1 108 GLY QA 82 no 100.0 100.0 0.684 0.684 0.000 5 3 no 0.004 0 0
1 109 LEU QB 57 no 100.0 99.8 1.046 1.048 0.002 5 1 no 0.069 0 0
1 109 LEU QD 267 no 100.0 100.0 0.528 0.528 0.000 2 0 no 0.000 0 0
1 110 GLU QB 266 no 100.0 99.9 1.635 1.637 0.002 2 0 no 0.068 0 0
1 110 GLU QG 172 no 95.0 99.6 0.338 0.339 0.001 3 0 no 0.084 0 0
1 112 GLN QB 171 no 60.0 95.8 0.018 0.018 0.001 3 0 no 0.060 0 0
1 112 GLN QE 319 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.061 0 0
1 112 GLN QG 4 no 100.0 99.6 1.495 1.502 0.007 8 2 no 0.087 0 0
1 113 LYS QB 78 no 95.0 99.8 1.268 1.271 0.003 5 2 no 0.079 0 0
1 113 LYS QD 56 no 95.0 99.4 0.733 0.737 0.005 5 1 no 0.081 0 0
1 113 LYS QE 318 no 35.0 85.4 0.015 0.018 0.003 2 2 no 0.079 0 0
1 113 LYS QG 123 no 85.0 97.2 0.158 0.163 0.005 4 1 no 0.082 0 0
1 114 LYS QB 99 no 100.0 99.3 0.117 0.118 0.001 4 0 no 0.068 0 0
1 114 LYS QE 380 no 70.0 99.2 0.175 0.176 0.001 1 1 no 0.077 0 0
1 114 LYS QG 122 no 100.0 99.8 1.323 1.325 0.002 4 1 no 0.077 0 0
1 115 PHE QB 265 no 85.0 100.0 1.095 1.096 0.000 2 0 no 0.063 0 0
1 116 VAL QG 170 no 80.0 99.9 1.899 1.900 0.001 3 0 no 0.080 0 0
1 117 LEU QB 264 no 10.0 43.0 0.002 0.004 0.002 2 0 no 0.072 0 0
1 117 LEU QD 169 no 100.0 99.9 3.013 3.016 0.002 3 0 no 0.105 0 0
1 118 LYS QB 202 no 55.0 99.8 0.346 0.346 0.001 3 1 no 0.069 0 0
1 118 LYS QD 354 no 90.0 99.8 0.748 0.750 0.002 1 0 no 0.078 0 0
1 118 LYS QE 317 no 80.0 99.4 0.287 0.288 0.002 2 2 no 0.070 0 0
1 118 LYS QG 299 no 25.0 94.7 0.033 0.035 0.002 2 1 no 0.074 0 0
1 119 ASP QB 223 no 80.0 99.8 0.602 0.604 0.001 3 2 no 0.076 0 0
1 120 LYS QB 353 no 35.0 96.3 0.017 0.017 0.001 1 0 no 0.070 0 0
1 120 LYS QG 263 no 30.0 98.7 0.102 0.103 0.001 2 0 no 0.067 0 0
1 121 ASN QB 77 no 85.0 98.9 0.099 0.100 0.001 5 2 no 0.083 0 0
1 121 ASN QD 316 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.065 0 0
1 122 GLY QA 352 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 123 GLY QA 315 no 90.0 99.9 1.815 1.817 0.002 2 2 no 0.076 0 0
1 124 LYS QB 201 no 65.0 99.2 0.152 0.154 0.001 3 1 no 0.073 0 0
1 124 LYS QD 379 no 55.0 99.8 0.613 0.615 0.001 1 1 no 0.068 0 0
1 124 LYS QE 378 no 35.0 98.8 0.079 0.080 0.001 1 1 no 0.073 0 0
1 124 LYS QG 200 no 20.0 99.2 0.089 0.090 0.001 3 1 no 0.066 0 0
1 125 LEU QB 168 no 45.0 99.7 0.175 0.175 0.001 3 0 no 0.067 0 0
1 125 LEU QD 167 no 85.0 100.0 0.450 0.450 0.000 3 0 no 0.054 0 0
1 126 VAL QG 98 no 80.0 100.0 1.195 1.195 0.000 4 0 no 0.046 0 0
1 128 PHE QB 199 no 25.0 98.5 0.097 0.099 0.001 3 1 no 0.077 0 0
1 129 HIS QB 166 no 80.0 99.9 0.468 0.469 0.000 3 0 no 0.082 0 0
1 130 GLY QA 198 no 50.0 100.0 0.792 0.792 0.000 3 1 no 0.048 0 0
1 131 ARG QB 314 no 75.0 99.8 0.641 0.643 0.001 2 2 no 0.068 0 0
1 131 ARG QD 298 no 30.0 99.6 0.082 0.082 0.000 2 1 no 0.066 0 0
1 131 ARG QG 351 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 133 GLY QA 76 no 100.0 99.8 1.265 1.267 0.002 5 2 no 0.096 0 0
1 134 GLU QB 262 no 100.0 99.9 1.768 1.770 0.002 2 0 no 0.074 0 0
1 134 GLU QG 121 no 100.0 99.8 3.109 3.114 0.005 4 1 no 0.099 0 0
1 136 LEU QB 297 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 136 LEU QD 55 no 100.0 99.9 1.667 1.668 0.001 5 1 no 0.088 0 0
1 137 TYR QB 28 no 100.0 99.7 1.168 1.171 0.003 6 2 no 0.081 0 0
1 139 LEU QB 350 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 LEU QD 141 no 100.0 100.0 2.553 2.553 0.000 4 2 no 0.071 0 0
1 140 GLY QA 97 no 100.0 99.9 1.529 1.530 0.002 4 0 no 0.095 0 0
1 142 TYR QB 197 no 70.0 100.0 1.236 1.237 0.001 3 1 no 0.063 0 0
1 143 PHE QB 140 no 95.0 99.7 1.405 1.409 0.004 4 2 no 0.076 0 0
1 149 PRO QB 296 no 45.0 99.7 0.340 0.341 0.001 2 1 no 0.089 0 0
1 149 PRO QD 261 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 PRO QG 349 no 100.0 99.8 0.437 0.437 0.001 1 0 no 0.061 0 0
1 150 VAL QG 196 no 50.0 99.1 0.078 0.079 0.001 3 1 no 0.089 0 0
1 152 PRO QB 260 no 80.0 99.0 0.155 0.157 0.002 2 0 no 0.081 0 0
1 152 PRO QD 348 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 152 PRO QG 96 no 100.0 99.8 1.316 1.318 0.002 4 0 no 0.078 0 0
1 154 LYS QB 75 no 100.0 99.3 0.353 0.355 0.003 5 2 no 0.068 0 0
1 154 LYS QD 347 no 70.0 98.9 0.046 0.046 0.000 1 0 no 0.064 0 0
1 154 LYS QE 228 no 95.0 99.6 1.262 1.268 0.005 3 3 no 0.090 0 0
1 154 LYS QG 139 no 55.0 96.2 0.034 0.036 0.001 4 2 no 0.075 0 0
1 155 LYS QB 222 no 75.0 98.5 0.127 0.129 0.002 3 2 no 0.080 0 0
1 155 LYS QD 195 no 75.0 99.6 0.324 0.326 0.001 3 1 no 0.076 0 0
1 155 LYS QE 313 no 35.0 97.1 0.050 0.052 0.001 2 2 no 0.080 0 0
1 155 LYS QG 120 no 60.0 98.8 0.164 0.166 0.002 4 1 no 0.067 0 0
1 156 LEU QB 295 no 20.0 100.0 0.019 0.019 0.000 2 1 no 0.000 0 0
1 156 LEU QD 74 no 90.0 99.9 1.838 1.840 0.002 5 2 no 0.093 0 0
1 157 SER QB 259 no 60.0 99.1 0.104 0.105 0.001 2 0 no 0.066 0 0
1 159 ILE QG 40 no 90.0 99.5 0.572 0.575 0.003 5 0 no 0.079 0 0
1 160 GLY QA 294 no 95.0 99.7 0.842 0.845 0.003 2 1 no 0.085 0 0
1 161 GLY QA 293 no 70.0 99.9 0.560 0.561 0.000 2 1 no 0.064 0 0
1 162 ASP QB 258 no 45.0 97.0 0.025 0.026 0.001 2 0 no 0.064 0 0
1 163 GLU QB 165 no 85.0 99.7 0.440 0.441 0.001 3 0 no 0.072 0 0
1 163 GLU QG 164 no 55.0 99.2 0.129 0.131 0.001 3 0 no 0.073 0 0
1 164 GLY QA 7 no 100.0 99.9 3.015 3.019 0.003 8 4 no 0.075 0 0
1 169 ASP QB 257 no 50.0 99.7 0.499 0.500 0.001 2 0 no 0.072 0 0
1 170 GLY QA 256 no 45.0 100.0 0.024 0.024 0.000 2 0 no 0.000 0 0
1 172 TYR QB 73 no 100.0 99.7 1.268 1.271 0.003 5 2 no 0.071 0 0
1 173 ASP QB 54 no 85.0 99.8 1.055 1.057 0.002 5 1 no 0.071 0 0
1 174 GLY QA 255 no 25.0 99.1 0.107 0.108 0.001 2 0 no 0.073 0 0
1 175 VAL QG 95 no 85.0 99.8 1.757 1.760 0.003 4 0 no 0.097 0 0
1 176 LYS QB 194 no 70.0 98.3 0.099 0.101 0.002 3 1 no 0.073 0 0
1 176 LYS QE 312 no 60.0 98.6 0.164 0.167 0.002 2 2 no 0.086 0 0
1 176 LYS QG 377 no 45.0 98.9 0.088 0.089 0.001 1 1 no 0.086 0 0
1 177 LYS QB 27 no 75.0 99.6 0.618 0.621 0.002 6 2 no 0.079 0 0
1 177 LYS QD 346 no 50.0 99.1 0.372 0.376 0.004 1 0 no 0.088 0 0
1 177 LYS QE 83 no 100.0 99.9 1.421 1.423 0.002 5 4 no 0.072 0 0
1 177 LYS QG 292 no 15.0 99.8 0.182 0.182 0.000 2 1 no 0.069 0 0
1 178 VAL QG 119 no 100.0 99.9 0.537 0.537 0.000 4 1 no 0.069 0 0
1 179 TYR QB 118 no 100.0 100.0 2.919 2.920 0.001 4 1 no 0.072 0 0
1 180 VAL QG 193 no 90.0 99.8 0.849 0.850 0.001 3 1 no 0.089 0 0
1 181 GLY QA 94 no 100.0 99.9 0.439 0.440 0.000 4 0 no 0.045 0 0
1 182 GLN QB 72 no 80.0 99.5 0.475 0.477 0.002 5 2 no 0.078 0 0
1 182 GLN QG 117 no 60.0 96.6 0.097 0.101 0.003 4 1 no 0.076 0 0
1 183 GLY QA 34 no 100.0 99.3 0.447 0.451 0.003 6 3 no 0.076 0 0
1 184 GLN QB 192 no 100.0 99.6 0.397 0.399 0.002 3 1 no 0.085 0 0
1 184 GLN QG 116 no 100.0 99.9 2.644 2.647 0.003 4 1 no 0.088 0 0
1 185 ASP QB 115 no 95.0 99.7 0.669 0.672 0.002 4 1 no 0.075 0 0
1 186 GLY QA 26 no 100.0 99.7 2.060 2.067 0.006 6 2 no 0.104 0 0
1 187 ILE QG 93 no 60.0 99.8 0.295 0.296 0.001 4 0 no 0.063 0 0
1 188 SER QB 254 no 55.0 99.4 0.031 0.032 0.000 2 0 no 0.051 0 0
1 190 VAL QG 92 no 55.0 98.6 0.223 0.226 0.003 4 0 no 0.098 0 0
1 191 LYS QB 71 no 95.0 99.9 2.284 2.286 0.002 5 2 no 0.069 0 0
1 191 LYS QD 138 no 100.0 99.8 0.887 0.889 0.001 4 2 no 0.085 0 0
1 191 LYS QE 291 no 75.0 99.8 0.395 0.395 0.001 2 1 no 0.087 0 0
1 191 LYS QG 376 no 10.0 100.0 0.005 0.005 0.000 1 1 no 0.002 0 0
1 192 PHE QB 345 no 20.0 99.3 0.024 0.024 0.000 1 0 no 0.059 0 0
1 193 GLU QB 12 no 100.0 99.9 2.969 2.974 0.004 7 2 no 0.073 0 0
1 193 GLU QG 9 no 90.0 99.8 1.108 1.110 0.002 7 1 no 0.074 0 0
1 194 TYR QB 290 no 30.0 99.6 0.148 0.148 0.001 2 1 no 0.070 0 0
1 195 ASN QB 163 no 85.0 99.9 0.788 0.789 0.001 3 0 no 0.058 0 0
1 195 ASN QD 253 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 196 LYS QB 137 no 80.0 99.8 1.064 1.066 0.002 4 2 no 0.072 0 0
1 196 LYS QD 375 no 25.0 99.9 0.013 0.013 0.000 1 1 no 0.019 0 0
1 196 LYS QE 374 no 5.0 100.0 0.006 0.006 0.000 1 1 no 0.000 0 0
1 196 LYS QG 136 no 45.0 99.7 0.494 0.495 0.001 4 2 no 0.069 0 0
1 197 GLY QA 191 no 100.0 99.8 0.521 0.522 0.001 3 1 no 0.069 0 0
1 199 GLU QB 252 no 100.0 99.9 0.436 0.437 0.000 2 0 no 0.056 0 0
1 199 GLU QG 162 no 90.0 99.5 0.330 0.332 0.002 3 0 no 0.075 0 0
1 200 ASN QB 91 no 85.0 99.9 1.056 1.057 0.001 4 0 no 0.061 0 0
1 201 ILE QG 114 no 45.0 97.9 0.098 0.101 0.002 4 1 no 0.074 0 0
1 202 VAL QG 113 no 100.0 100.0 1.404 1.404 0.000 4 1 no 0.000 0 0
1 203 GLY QA 344 no 45.0 53.8 0.001 0.003 0.001 1 0 no 0.059 0 0
1 204 GLY QA 343 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.059 0 0
1 205 GLU QB 251 no 50.0 99.5 0.116 0.116 0.001 2 0 no 0.053 0 0
1 205 GLU QG 6 no 90.0 99.7 2.006 2.013 0.007 8 3 no 0.087 0 0
1 206 HIS QB 190 no 65.0 99.7 1.397 1.401 0.004 3 1 no 0.073 0 0
1 207 GLY QA 19 no 100.0 99.9 1.404 1.406 0.002 6 1 no 0.062 0 0
1 208 LYS QB 250 no 25.0 99.6 0.378 0.380 0.001 2 0 no 0.066 0 0
1 209 PRO QB 342 no 35.0 99.1 0.022 0.023 0.000 1 0 no 0.063 0 0
1 209 PRO QD 189 no 100.0 99.9 2.934 2.938 0.004 3 1 no 0.091 0 0
1 211 LEU QB 249 no 80.0 98.0 0.160 0.163 0.003 2 0 no 0.074 0 0
1 211 LEU QD 341 no 35.0 92.3 0.006 0.007 0.001 1 0 no 0.049 0 0
1 212 LEU QB 188 no 60.0 99.4 0.035 0.035 0.000 3 1 no 0.065 0 0
1 212 LEU QD 33 no 90.0 99.9 1.070 1.071 0.001 6 3 no 0.080 0 0
1 213 GLY QA 340 no 50.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 214 PHE QB 53 no 100.0 100.0 4.097 4.098 0.002 5 1 no 0.065 0 0
1 215 GLU QB 90 no 100.0 99.9 1.433 1.435 0.002 4 0 no 0.080 0 0
1 215 GLU QG 89 no 100.0 99.5 0.983 0.989 0.005 4 0 no 0.077 0 0
1 216 GLU QB 112 no 75.0 99.6 0.608 0.610 0.003 4 1 no 0.073 0 0
1 216 GLU QG 161 no 50.0 97.7 0.078 0.080 0.002 3 0 no 0.072 0 0
1 217 PHE QB 111 no 100.0 100.0 2.155 2.156 0.001 4 1 no 0.069 0 0
1 218 GLU QB 160 no 100.0 99.7 0.549 0.550 0.002 3 0 no 0.073 0 0
1 218 GLU QG 159 no 45.0 99.6 0.236 0.237 0.001 3 0 no 0.069 0 0
1 219 ILE QG 88 no 95.0 99.5 0.625 0.628 0.003 4 0 no 0.087 0 0
1 220 ASP QB 248 no 10.0 20.3 0.000 0.000 0.000 2 0 no 0.049 0 0
1 221 TYR QB 247 no 65.0 99.9 0.563 0.564 0.000 2 0 no 0.071 0 0
1 222 PRO QB 339 no 90.0 99.5 0.066 0.066 0.000 1 0 no 0.062 0 0
1 222 PRO QD 338 no 95.0 99.8 1.452 1.455 0.003 1 0 no 0.084 0 0
1 222 PRO QG 337 no 85.0 100.0 0.347 0.347 0.000 1 0 no 0.000 0 0
1 223 SER QB 246 no 25.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 224 GLU QB 336 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.077 0 0
1 224 GLU QG 87 no 65.0 98.7 0.311 0.316 0.004 4 0 no 0.109 0 0
1 225 TYR QB 335 no 25.0 76.0 0.002 0.003 0.001 1 0 no 0.074 0 0
1 226 ILE QG 245 no 5.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 229 VAL QG 8 no 100.0 99.8 2.082 2.087 0.005 7 0 no 0.108 0 0
1 230 GLU QB 135 no 55.0 99.7 0.423 0.424 0.001 4 2 no 0.071 0 0
1 230 GLU QG 86 no 90.0 99.8 0.153 0.153 0.000 4 0 no 0.066 0 0
1 231 GLY QA 158 no 75.0 99.7 0.077 0.077 0.000 3 0 no 0.071 0 0
1 233 TYR QB 39 no 100.0 99.9 1.726 1.727 0.001 5 0 no 0.091 0 0
1 234 ASP QB 244 no 45.0 98.9 0.065 0.066 0.001 2 0 no 0.084 0 0
1 235 LYS QB 157 no 100.0 99.7 0.285 0.285 0.001 3 0 no 0.071 0 0
1 235 LYS QD 70 no 95.0 99.8 2.059 2.063 0.003 5 2 no 0.089 0 0
1 235 LYS QE 373 no 10.0 92.2 0.009 0.010 0.001 1 1 no 0.088 0 0
1 235 LYS QG 110 no 45.0 98.9 0.243 0.245 0.003 4 1 no 0.088 0 0
1 236 ILE QG 85 no 25.0 99.6 0.389 0.391 0.002 4 0 no 0.071 0 0
1 237 PHE QB 243 no 75.0 99.8 0.875 0.876 0.002 2 0 no 0.065 0 0
1 239 SER QB 242 no 50.0 72.4 0.004 0.006 0.002 2 0 no 0.075 0 0
1 240 ASP QB 241 no 50.0 99.5 0.046 0.047 0.000 2 0 no 0.069 0 0
1 241 GLY QA 240 no 50.0 99.5 0.104 0.105 0.001 2 0 no 0.086 0 0
1 242 LEU QB 221 no 75.0 99.9 0.480 0.480 0.001 3 2 no 0.056 0 0
1 242 LEU QD 69 no 70.0 99.6 1.447 1.452 0.006 5 2 no 0.097 0 0
1 243 ILE QG 18 no 95.0 100.0 1.599 1.600 0.001 6 1 no 0.065 0 0
1 244 ILE QG 239 no 30.0 75.4 0.003 0.004 0.001 2 0 no 0.070 0 0
1 246 MET QB 38 no 100.0 99.9 1.881 1.882 0.001 5 0 no 0.066 0 0
1 246 MET QG 52 no 100.0 99.9 0.653 0.654 0.001 5 1 no 0.067 0 0
1 247 LEU QB 289 no 65.0 99.8 1.100 1.103 0.003 2 1 no 0.083 0 0
1 247 LEU QD 187 no 50.0 98.9 0.132 0.133 0.001 3 1 no 0.085 0 0
1 248 ARG QB 311 no 10.0 89.3 0.006 0.007 0.001 2 2 no 0.068 0 0
1 248 ARG QD 134 no 50.0 99.6 0.355 0.357 0.001 4 2 no 0.071 0 0
1 248 ARG QG 37 no 100.0 99.7 1.384 1.388 0.004 5 0 no 0.078 0 0
1 249 PHE QB 334 no 75.0 100.0 0.045 0.045 0.000 1 0 no 0.000 0 0
1 250 LYS QB 25 no 90.0 98.8 0.283 0.287 0.003 6 2 no 0.081 0 0
1 250 LYS QD 372 no 45.0 95.7 0.014 0.014 0.001 1 1 no 0.071 0 0
1 250 LYS QE 220 no 55.0 96.9 0.094 0.097 0.003 3 2 no 0.085 0 0
1 250 LYS QG 186 no 65.0 99.3 0.279 0.281 0.002 3 1 no 0.077 0 0
1 252 ASN QB 219 no 35.0 55.3 0.001 0.001 0.001 3 2 no 0.064 0 0
1 252 ASN QD 310 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.051 0 0
1 253 LYS QB 288 no 85.0 18.0 0.000 0.003 0.002 2 1 no 0.081 0 0
1 253 LYS QD 287 no 100.0 98.4 0.272 0.277 0.004 2 1 no 0.081 0 0
1 253 LYS QE 371 no 10.0 84.2 0.002 0.002 0.000 1 1 no 0.075 0 0
1 253 LYS QG 185 no 60.0 99.1 0.099 0.100 0.001 3 1 no 0.075 0 0
1 254 GLN QB 333 no 10.0 90.2 0.006 0.006 0.001 1 0 no 0.064 0 0
1 254 GLN QE 238 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 254 GLN QG 156 no 30.0 98.1 0.016 0.016 0.000 3 0 no 0.056 0 0
1 256 SER QB 155 no 100.0 99.7 0.985 0.989 0.003 3 0 no 0.089 0 0
1 258 PRO QB 332 no 70.0 98.7 0.083 0.084 0.001 1 0 no 0.071 0 0
1 258 PRO QD 237 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 258 PRO QG 331 no 95.0 77.8 0.003 0.003 0.001 1 0 no 0.078 0 0
1 259 PHE QB 109 no 100.0 100.0 0.785 0.786 0.000 4 1 no 0.058 0 0
1 260 GLY QA 108 no 100.0 100.0 1.114 1.114 0.000 4 1 no 0.000 0 0
1 261 LEU QB 236 no 20.0 86.2 0.005 0.006 0.001 2 0 no 0.063 0 0
1 261 LEU QD 235 no 30.0 96.8 0.024 0.025 0.001 2 0 no 0.084 0 0
1 262 GLU QB 84 no 100.0 99.3 0.330 0.332 0.002 4 0 no 0.089 0 0
1 262 GLU QG 15 no 100.0 99.9 0.929 0.930 0.001 6 0 no 0.071 0 0
1 264 GLY QA 234 no 100.0 100.0 1.121 1.122 0.000 2 0 no 0.051 0 0
1 267 PHE QB 154 no 55.0 99.6 0.083 0.084 0.000 3 0 no 0.064 0 0
1 268 GLU QB 153 no 55.0 99.8 0.540 0.540 0.001 3 0 no 0.067 0 0
1 268 GLU QG 152 no 85.0 99.7 0.243 0.244 0.001 3 0 no 0.074 0 0
1 269 LEU QB 218 no 90.0 100.0 0.146 0.146 0.000 3 2 no 0.000 0 0
1 269 LEU QD 133 no 95.0 99.9 3.917 3.922 0.004 4 2 no 0.087 0 0
1 270 LYS QB 51 no 65.0 98.8 0.166 0.168 0.002 5 1 no 0.077 0 0
1 270 LYS QD 370 no 10.0 77.2 0.003 0.004 0.001 1 1 no 0.077 0 0
1 270 LYS QE 369 no 45.0 94.3 0.026 0.027 0.002 1 1 no 0.088 0 0
1 270 LYS QG 50 no 100.0 99.8 1.018 1.020 0.002 5 1 no 0.088 0 0
1 271 GLU QB 132 no 100.0 100.0 0.948 0.949 0.000 4 2 no 0.071 0 0
1 271 GLU QG 151 no 15.0 98.9 0.169 0.171 0.002 3 0 no 0.067 0 0
1 272 GLU QB 233 no 90.0 99.9 1.058 1.059 0.001 2 0 no 0.066 0 0
1 272 GLU QG 232 no 40.0 97.0 0.016 0.017 0.001 2 0 no 0.063 0 0
1 275 LYS QB 131 no 75.0 99.8 0.810 0.812 0.002 4 2 no 0.079 0 0
1 275 LYS QD 368 no 20.0 100.0 0.011 0.011 0.000 1 1 no 0.000 0 0
1 275 LYS QE 184 no 70.0 99.8 0.943 0.945 0.002 3 1 no 0.079 0 0
1 276 ILE QG 17 no 95.0 99.9 0.827 0.828 0.001 6 1 no 0.075 0 0
1 277 VAL QG 1 no 100.0 99.9 6.750 6.756 0.007 11 3 no 0.101 0 0
1 278 GLY QA 330 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 279 PHE QB 150 no 60.0 99.7 0.676 0.678 0.002 3 0 no 0.077 0 0
1 280 HIS QB 329 no 55.0 99.1 0.182 0.184 0.002 1 0 no 0.072 0 0
1 281 GLY QA 231 no 85.0 100.0 0.873 0.873 0.000 2 0 no 0.050 0 0
1 282 LYS QB 81 no 75.0 97.0 0.095 0.098 0.003 5 3 no 0.075 0 0
1 282 LYS QD 217 no 85.0 99.7 1.109 1.112 0.003 3 2 no 0.082 0 0
1 282 LYS QE 68 no 95.0 99.7 1.593 1.598 0.005 5 2 no 0.076 0 0
1 282 LYS QG 216 no 70.0 98.6 0.093 0.094 0.001 3 2 no 0.072 0 0
1 284 SER QB 367 no 50.0 99.7 0.197 0.197 0.001 1 1 no 0.075 0 0
1 285 GLU QB 107 no 90.0 99.9 1.466 1.468 0.002 4 1 no 0.071 0 0
1 285 GLU QG 230 no 90.0 97.8 0.196 0.200 0.004 2 0 no 0.080 0 0
1 286 LEU QB 183 no 75.0 99.9 0.645 0.646 0.001 3 1 no 0.065 0 0
1 286 LEU QD 215 no 100.0 99.9 2.086 2.088 0.002 3 2 no 0.079 0 0
1 287 LEU QB 328 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 287 LEU QD 36 no 90.0 100.0 3.471 3.473 0.002 5 0 no 0.090 0 0
1 288 HIS QB 67 no 95.0 99.8 2.373 2.378 0.005 5 2 no 0.085 0 0
1 289 GLN QB 229 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.063 0 0
1 289 GLN QG 35 no 50.0 99.8 0.487 0.488 0.001 5 0 no 0.081 0 0
1 290 PHE QB 149 no 100.0 99.9 1.030 1.031 0.001 3 0 no 0.086 0 0
1 291 GLY QA 327 no 100.0 99.9 0.410 0.411 0.001 1 0 no 0.071 0 0
1 292 VAL QG 32 no 95.0 99.9 1.528 1.529 0.002 6 3 no 0.094 0 0
1 293 HIS QB 49 no 95.0 99.8 2.139 2.143 0.004 5 1 no 0.101 0 0
1 294 VAL QG 2 no 100.0 100.0 11.216 11.221 0.005 9 4 no 0.090 0 0
1 295 MET QB 130 no 100.0 99.8 0.326 0.327 0.001 4 2 no 0.053 0 0
1 295 MET QG 48 no 40.0 100.0 0.316 0.316 0.000 5 1 no 0.000 0 0
1 296 PRO QB 326 no 20.0 96.7 0.007 0.007 0.000 1 0 no 0.057 0 0
1 296 PRO QD 182 no 80.0 99.7 0.230 0.230 0.001 3 1 no 0.053 0 0
1 297 LEU QB 286 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 297 LEU QD 181 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 299 ASN QB 325 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.044 0 0
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