NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447845 |
2ksp   |
16671 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ksp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 198
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 43.100
_Stereo_assign_list.Total_e_high_states 154.247
_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 7 ASP QB 178 no 80.0 21.0 0.034 0.162 0.128 4 1 no 0.000 0 0
1 8 VAL QG 90 no 60.0 14.5 0.060 0.415 0.355 12 4 yes 1.133 1 4
1 9 GLU QB 153 no 40.0 10.2 0.015 0.146 0.131 7 2 no 0.413 0 0
1 9 GLU QG 145 no 80.0 62.0 0.082 0.132 0.050 8 4 no 0.413 0 0
1 10 TRP QB 183 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 VAL QG 9 no 50.0 32.8 1.790 5.462 3.672 26 8 yes 2.444 15 26
1 12 VAL QG 2 no 50.0 19.9 0.177 0.892 0.715 43 13 yes 1.478 3 4
1 13 GLY QA 91 no 100.0 98.4 0.386 0.392 0.006 12 5 no 0.180 0 0
1 14 LYS QB 147 no 30.0 26.8 0.027 0.101 0.074 8 5 no 0.360 0 0
1 14 LYS QD 186 no 30.0 32.7 0.024 0.073 0.049 3 1 no 0.441 0 0
1 14 LYS QE 163 no 40.0 16.2 0.046 0.285 0.239 6 3 no 0.890 0 3
1 14 LYS QG 144 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 ASP QB 110 no 60.0 48.2 0.202 0.419 0.217 10 3 no 0.888 0 3
1 16 LYS QB 73 no 100.0 78.9 2.179 2.763 0.584 14 9 no 0.000 0 0
1 16 LYS QD 162 no 100.0 99.9 2.312 2.315 0.003 6 3 no 0.093 0 0
1 16 LYS QE 149 no 60.0 51.2 0.286 0.559 0.273 8 8 no 0.570 0 2
1 16 LYS QG 42 no 70.0 78.0 0.572 0.734 0.162 17 9 yes 1.505 3 5
1 17 PRO QB 70 no 50.0 92.2 0.052 0.056 0.004 14 7 no 0.129 0 0
1 17 PRO QD 44 no 100.0 100.0 0.806 0.806 0.000 17 12 no 0.000 0 0
1 17 PRO QG 81 yes 100.0 99.7 2.558 2.565 0.007 13 6 no 0.107 0 0
1 19 TYR QB 46 no 10.0 100.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 20 ASP QB 96 no 100.0 99.6 1.076 1.080 0.004 11 3 no 0.146 0 0
1 21 GLU QB 87 no 100.0 97.8 0.691 0.707 0.015 12 2 no 0.247 0 0
1 21 GLU QG 133 no 80.0 97.9 0.001 0.002 0.000 8 1 no 0.123 0 0
1 22 ILE QG 83 no 100.0 100.0 0.054 0.054 0.000 12 0 no 0.000 0 0
1 23 PHE QB 45 no 90.0 48.4 0.356 0.737 0.380 16 1 no 0.074 0 0
1 24 TYR QB 75 no 90.0 86.5 0.456 0.527 0.071 13 2 no 0.843 0 1
1 26 LEU QB 30 no 100.0 100.0 0.716 0.716 0.000 19 6 no 0.000 0 0
1 26 LEU QD 5 no 60.0 54.3 0.971 1.787 0.816 35 12 yes 1.341 2 10
1 27 SER QB 171 no 70.0 51.7 0.697 1.346 0.650 5 3 yes 1.011 1 3
1 28 PRO QB 25 no 100.0 100.0 0.154 0.154 0.000 20 8 no 0.015 0 0
1 28 PRO QD 32 no 100.0 88.8 1.164 1.310 0.147 19 9 no 0.933 0 2
1 28 PRO QG 13 no 70.0 2.3 0.004 0.163 0.159 24 9 no 0.791 0 2
1 29 VAL QG 54 no 70.0 89.7 2.485 2.770 0.284 16 7 no 0.933 0 6
1 30 ASN QB 104 no 100.0 0.0 0.000 0.081 0.081 11 6 no 0.544 0 3
1 30 ASN QD 148 no 30.0 61.5 0.043 0.070 0.027 8 7 no 0.313 0 0
1 31 GLY QA 103 no 100.0 98.4 1.677 1.704 0.027 11 5 no 0.447 0 0
1 32 LYS QB 53 no 50.0 71.9 1.192 1.657 0.465 16 7 yes 1.457 10 11
1 32 LYS QD 119 no 70.0 45.6 0.094 0.206 0.112 10 6 no 0.323 0 0
1 32 LYS QE 107 no 30.0 18.6 0.114 0.615 0.501 11 9 yes 0.791 0 7
1 32 LYS QG 38 no 70.0 62.3 0.666 1.068 0.403 18 8 yes 1.350 1 5
1 33 ILE QG 132 no 100.0 100.0 0.455 0.455 0.000 8 1 no 0.014 0 0
1 35 GLY QA 52 no 60.0 5.8 0.015 0.262 0.247 16 7 no 0.000 0 0
1 37 ASN QB 19 no 100.0 100.0 0.246 0.246 0.000 22 8 no 0.027 0 0
1 37 ASN QD 50 no 40.0 36.7 0.325 0.885 0.560 16 6 yes 1.644 2 3
1 39 LYS QB 31 no 90.0 71.4 0.185 0.260 0.074 19 7 no 0.861 0 1
1 39 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.026 0 0
1 39 LYS QE 79 no 20.0 100.0 0.009 0.009 0.000 13 6 no 0.000 0 0
1 39 LYS QG 109 no 100.0 99.3 1.030 1.037 0.007 10 3 no 0.209 0 0
1 40 LYS QB 102 no 80.0 71.2 0.402 0.564 0.162 11 5 no 0.777 0 2
1 40 LYS QD 139 no 90.0 68.9 0.185 0.268 0.083 8 2 no 0.826 0 1
1 40 LYS QE 129 yes 80.0 74.5 0.353 0.474 0.121 9 6 no 0.097 0 0
1 40 LYS QG 89 no 100.0 91.3 0.037 0.040 0.003 12 4 no 0.211 0 0
1 41 GLU QB 123 no 10.0 100.0 0.001 0.001 0.000 9 3 no 0.000 0 0
1 41 GLU QG 49 no 100.0 93.0 0.390 0.419 0.029 16 4 no 0.335 0 0
1 42 MET QB 36 no 100.0 99.8 2.275 2.279 0.004 18 7 no 0.528 0 1
1 42 MET QG 41 no 10.0 72.9 0.128 0.176 0.048 17 6 no 0.573 0 1
1 43 VAL QG 18 yes 90.0 95.4 4.807 5.038 0.231 22 7 no 0.921 0 4
1 44 LYS QB 177 no 100.0 100.0 0.008 0.008 0.000 4 1 no 0.213 0 0
1 44 LYS QD 99 no 40.0 28.9 0.141 0.487 0.346 11 4 no 0.921 0 7
1 44 LYS QE 146 no 50.0 71.8 0.414 0.577 0.163 8 5 no 0.614 0 4
1 44 LYS QG 98 no 90.0 79.0 0.235 0.297 0.063 11 4 no 0.777 0 1
1 45 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 46 LYS QB 101 no 100.0 99.9 0.036 0.036 0.000 11 5 no 0.012 0 0
1 46 LYS QD 118 no 40.0 88.3 0.321 0.363 0.042 10 6 no 0.138 0 0
1 46 LYS QE 188 no 80.0 58.4 0.393 0.673 0.280 3 3 no 0.800 0 1
1 46 LYS QG 117 no 50.0 28.1 0.139 0.492 0.354 10 6 yes 1.227 1 3
1 47 LEU QB 82 no 90.0 82.0 0.993 1.211 0.218 13 8 no 0.126 0 0
1 47 LEU QD 51 no 60.0 66.3 0.904 1.363 0.459 16 7 yes 0.920 0 10
1 48 PRO QB 63 yes 100.0 99.5 0.482 0.485 0.002 15 9 no 0.080 0 0
1 48 PRO QD 28 no 100.0 83.2 0.296 0.356 0.060 20 15 no 0.357 0 0
1 48 PRO QG 55 no 100.0 85.7 0.525 0.613 0.087 16 9 no 0.126 0 0
1 49 ASN QB 140 no 100.0 100.0 0.036 0.036 0.000 8 3 no 0.369 0 0
1 49 ASN QD 166 yes 100.0 98.5 0.925 0.939 0.014 6 4 no 0.236 0 0
1 51 VAL QG 24 no 100.0 97.7 1.022 1.046 0.024 20 8 no 0.384 0 0
1 52 LEU QB 29 no 80.0 0.8 0.004 0.527 0.523 19 5 yes 1.617 2 2
1 52 LEU QD 3 no 60.0 42.5 1.800 4.237 2.437 42 12 yes 2.585 13 17
1 53 GLY QA 93 no 100.0 82.8 0.608 0.734 0.126 12 6 no 0.014 0 0
1 54 LYS QB 108 yes 90.0 97.9 0.470 0.480 0.010 10 3 no 0.225 0 0
1 54 LYS QD 156 no 50.0 93.7 0.274 0.293 0.018 6 1 no 0.280 0 0
1 54 LYS QE 143 no 80.0 42.6 0.064 0.151 0.087 8 4 no 0.964 0 2
1 54 LYS QG 100 no 70.0 76.6 1.210 1.580 0.370 11 5 no 0.164 0 0
1 55 ILE QG 88 no 80.0 31.9 0.307 0.962 0.656 12 3 no 0.893 0 3
1 56 TRP QB 15 no 60.0 10.0 0.033 0.332 0.299 23 8 no 0.014 0 0
1 57 LYS QB 127 no 90.0 98.7 0.172 0.174 0.002 9 4 no 0.123 0 0
1 57 LYS QD 196 no 50.0 81.0 0.080 0.099 0.019 1 0 no 0.615 0 2
1 57 LYS QE 176 no 60.0 56.8 0.173 0.305 0.132 4 1 no 0.948 0 4
1 57 LYS QG 152 no 100.0 31.3 0.047 0.151 0.104 7 2 no 0.979 0 1
1 58 LEU QB 40 yes 100.0 87.6 0.634 0.724 0.090 17 5 no 0.059 0 0
1 58 LEU QD 16 no 60.0 72.2 2.656 3.681 1.024 22 6 yes 2.049 8 23
1 60 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 61 VAL QG 23 no 70.0 47.3 3.130 6.614 3.483 20 7 yes 2.676 7 13
1 62 ASP QB 115 no 90.0 83.5 1.633 1.956 0.323 10 4 yes 1.268 1 1
1 63 LYS QB 159 yes 100.0 100.0 0.150 0.150 0.000 6 2 no 0.009 0 0
1 63 LYS QD 170 no 50.0 48.2 0.087 0.181 0.094 5 2 no 0.852 0 1
1 63 LYS QE 182 no 80.0 56.7 0.012 0.021 0.009 4 4 no 0.217 0 0
1 63 LYS QG 138 no 40.0 37.7 0.044 0.118 0.074 8 2 no 0.555 0 1
1 64 ASP QB 137 no 80.0 100.0 0.267 0.267 0.000 8 2 no 0.000 0 0
1 65 GLY QA 39 no 60.0 98.7 0.111 0.113 0.001 17 4 no 0.097 0 0
1 66 LEU QB 126 no 100.0 100.0 1.808 1.809 0.000 9 4 no 0.046 0 0
1 66 LEU QD 20 no 100.0 99.6 6.261 6.288 0.026 22 9 no 0.323 0 0
1 67 LEU QB 21 yes 90.0 80.6 1.553 1.926 0.373 22 10 no 0.877 0 3
1 67 LEU QD 1 no 90.0 87.2 4.561 5.232 0.671 48 19 yes 1.565 2 5
1 68 ASP QB 67 no 20.0 27.4 0.113 0.411 0.298 14 5 no 0.996 0 1
1 69 ASP QB 151 yes 100.0 100.0 0.378 0.378 0.000 7 1 no 0.000 0 0
1 70 GLU QB 85 no 80.0 66.4 0.996 1.500 0.504 12 2 yes 1.613 2 3
1 70 GLU QG 114 no 90.0 2.5 0.014 0.583 0.569 10 4 yes 1.572 3 4
1 71 GLU QB 60 no 90.0 48.4 0.065 0.135 0.070 15 6 no 0.832 0 1
1 71 GLU QG 37 yes 90.0 53.9 1.589 2.948 1.358 18 8 yes 1.355 2 3
1 72 PHE QB 14 no 80.0 95.4 0.226 0.236 0.011 23 6 yes 1.264 1 2
1 74 LEU QB 35 no 90.0 99.2 0.444 0.448 0.004 18 4 no 0.181 0 0
1 74 LEU QD 4 no 40.0 51.6 1.025 1.986 0.961 36 16 yes 2.265 1 7
1 76 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 76 ASN QD 136 no 80.0 63.4 0.019 0.030 0.011 8 2 no 0.285 0 0
1 77 HIS QB 17 no 100.0 97.4 0.519 0.533 0.014 22 7 no 0.309 0 0
1 78 LEU QB 76 no 100.0 100.0 0.322 0.322 0.000 13 3 no 0.000 0 0
1 78 LEU QD 8 no 90.0 67.3 1.886 2.802 0.916 26 6 yes 1.942 4 7
1 79 ILE QG 95 no 100.0 100.0 0.081 0.081 0.000 11 1 no 0.000 0 0
1 80 LYS QB 120 no 100.0 100.0 0.074 0.074 0.000 9 1 no 0.000 0 0
1 80 LYS QD 135 no 60.0 60.1 0.443 0.738 0.295 8 2 yes 1.166 1 3
1 80 LYS QE 187 no 60.0 16.5 0.039 0.238 0.198 3 2 no 0.897 0 3
1 80 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 81 VAL QG 7 no 100.0 97.8 2.477 2.531 0.054 27 6 no 0.539 0 1
1 82 LYS QB 59 no 50.0 21.8 0.024 0.112 0.088 15 5 no 0.682 0 1
1 82 LYS QD 74 no 70.0 54.4 0.117 0.216 0.098 14 10 no 0.551 0 1
1 82 LYS QE 62 yes 80.0 75.6 1.013 1.341 0.328 15 9 no 0.757 0 1
1 82 LYS QG 71 no 40.0 6.6 0.004 0.058 0.054 14 8 no 0.430 0 0
1 83 LEU QB 65 no 100.0 100.0 0.109 0.109 0.000 14 3 no 0.000 0 0
1 83 LEU QD 64 no 100.0 100.0 0.950 0.950 0.000 14 3 no 0.000 0 0
1 84 GLU QB 113 no 100.0 96.6 1.033 1.070 0.037 10 4 no 0.304 0 0
1 84 GLU QG 84 no 100.0 100.0 0.085 0.085 0.000 12 2 no 0.539 0 1
1 85 GLY QA 161 no 90.0 74.1 0.087 0.117 0.030 6 3 no 0.520 0 1
1 86 HIS QB 47 no 80.0 48.4 0.110 0.228 0.118 16 4 no 0.520 0 1
1 87 GLU QB 125 no 70.0 56.0 0.645 1.152 0.507 9 4 no 0.425 0 0
1 87 GLU QG 121 no 100.0 85.4 0.018 0.021 0.003 9 3 no 0.463 0 0
1 88 LEU QB 26 no 40.0 24.6 0.123 0.502 0.379 20 12 yes 1.344 3 3
1 88 LEU QD 12 no 60.0 64.9 0.873 1.346 0.472 25 12 yes 1.414 1 4
1 89 PRO QB 124 no 100.0 98.6 0.574 0.582 0.008 9 4 no 0.194 0 0
1 89 PRO QD 58 no 50.0 30.9 0.033 0.106 0.074 16 13 no 0.041 0 0
1 89 PRO QG 72 no 100.0 11.8 0.040 0.341 0.301 14 9 no 0.000 0 0
1 91 ASP QB 68 no 100.0 4.7 0.048 1.025 0.977 14 6 no 0.346 0 0
1 92 LEU QB 158 no 100.0 99.9 0.045 0.045 0.000 6 2 no 0.022 0 0
1 92 LEU QD 22 no 100.0 99.4 1.357 1.365 0.008 20 6 no 0.033 0 0
1 93 PRO QB 57 no 100.0 98.2 0.386 0.393 0.007 16 10 no 0.118 0 0
1 93 PRO QD 10 no 80.0 67.1 1.190 1.774 0.585 26 18 yes 1.435 3 4
1 93 PRO QG 56 no 100.0 97.7 2.379 2.435 0.056 16 10 no 0.686 0 1
1 94 PRO QB 112 yes 90.0 96.8 0.476 0.492 0.016 10 4 no 0.185 0 0
1 94 PRO QD 130 no 100.0 99.8 0.388 0.388 0.001 9 7 no 0.073 0 0
1 94 PRO QG 142 no 100.0 94.6 0.268 0.284 0.015 8 4 no 0.000 0 0
1 95 HIS QB 78 no 30.0 4.1 0.049 1.201 1.152 13 6 no 0.960 0 2
1 96 LEU QB 61 no 10.0 100.0 0.000 0.000 0.000 15 7 no 0.348 0 0
1 96 LEU QD 6 no 100.0 100.0 4.676 4.677 0.001 31 15 no 0.104 0 0
1 97 VAL QG 11 no 60.0 11.8 0.325 2.760 2.435 25 12 yes 2.207 6 13
1 98 PRO QB 169 no 10.0 100.0 0.005 0.005 0.000 5 2 no 0.000 0 0
1 98 PRO QD 27 yes 100.0 99.9 0.896 0.897 0.001 20 15 no 0.041 0 0
1 98 PRO QG 165 no 40.0 93.2 0.031 0.033 0.002 6 4 no 0.000 0 0
1 99 PRO QB 154 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 99 PRO QD 141 no 100.0 98.9 0.405 0.409 0.005 8 4 no 0.199 0 0
1 99 PRO QG 160 no 90.0 59.2 2.909 4.912 2.003 6 3 no 0.498 0 0
1 100 SER QB 175 no 30.0 62.6 0.032 0.051 0.019 4 1 no 0.242 0 0
1 101 LYS QB 111 no 90.0 78.8 0.101 0.129 0.027 10 4 no 0.406 0 0
1 101 LYS QD 77 no 80.0 44.8 0.480 1.072 0.591 13 6 yes 1.698 2 3
1 101 LYS QE 106 yes 80.0 47.0 0.120 0.255 0.135 11 7 yes 1.134 1 1
1 101 LYS QG 116 no 80.0 75.7 0.531 0.701 0.171 10 6 no 0.312 0 0
1 102 ARG QB 134 no 40.0 100.0 0.021 0.021 0.000 8 2 no 0.000 0 0
1 102 ARG QD 43 no 60.0 65.0 0.133 0.204 0.072 17 10 no 0.132 0 0
1 102 ARG QG 92 no 50.0 32.7 0.081 0.246 0.166 12 6 no 0.846 0 4
1 102 ARG QH2 181 no 80.0 100.0 0.247 0.247 0.000 4 4 no 0.000 0 0
1 103 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 ARG QD 164 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 103 ARG QG 168 no 80.0 11.2 0.002 0.018 0.016 5 2 no 0.307 0 0
1 104 HIS QB 155 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 GLU QB 167 no 40.0 36.7 0.026 0.070 0.045 5 0 no 0.431 0 0
1 105 GLU QG 195 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 LEU QB 185 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 1 LEU QD 191 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 3 SER QB 190 no 90.0 94.8 0.005 0.005 0.000 2 0 no 0.193 0 0
2 4 LYS QB 194 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 4 LYS QE 198 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 4 LYS QG 197 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 5 PRO QB 150 no 100.0 0.0 0.000 0.005 0.005 7 1 no 0.150 0 0
2 5 PRO QD 179 no 30.0 100.0 0.010 0.010 0.000 4 2 no 0.000 0 0
2 5 PRO QG 184 no 50.0 58.8 0.055 0.093 0.038 3 1 no 0.348 0 0
2 6 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.000 0 0
2 7 ASN QB 33 no 100.0 98.9 0.861 0.870 0.009 19 10 no 0.162 0 0
2 7 ASN QD 34 no 90.0 96.5 3.007 3.115 0.108 19 16 no 0.979 0 1
2 8 PRO QB 105 yes 100.0 100.0 0.108 0.108 0.000 11 7 no 0.000 0 0
2 8 PRO QD 94 no 100.0 100.0 1.010 1.011 0.000 12 8 no 0.026 0 0
2 8 PRO QG 128 no 100.0 99.8 0.205 0.205 0.000 9 6 no 0.026 0 0
2 9 PHE QB 66 no 70.0 15.4 0.171 1.111 0.940 14 4 no 0.236 0 0
2 10 GLU QB 69 no 70.0 81.3 1.209 1.487 0.278 14 7 yes 1.699 7 7
2 10 GLU QG 180 yes 100.0 100.0 0.126 0.126 0.000 4 3 no 0.000 0 0
2 12 GLU QB 174 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 GLU QG 193 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 13 GLU QB 173 no 50.0 92.7 0.131 0.142 0.010 4 0 yes 1.155 1 1
2 13 GLU QG 172 no 10.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
2 14 GLU QB 192 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
2 15 ASP QB 189 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
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