NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438061 |
2k45   |
15785 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k45
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 178
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 14.6
_Stereo_assign_list.Deassign_count 81
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 90.777
_Stereo_assign_list.Total_e_high_states 223.436
_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 1 GLU QB 177 no 95.0 97.4 0.003 0.003 0.000 1 0 no 0.241 0 0
1 1 GLU QG 96 no 75.0 11.9 0.086 0.728 0.641 3 0 yes 1.707 6 7
1 2 LYS QB 176 no 30.0 32.8 0.195 0.595 0.400 1 0 yes 2.403 1 5
1 2 LYS QD 125 no 65.0 39.2 0.291 0.743 0.452 2 0 yes 1.491 6 13
1 2 LYS QE 95 yes 75.0 33.0 0.309 0.935 0.627 3 0 yes 1.489 6 10
1 2 LYS QG 56 no 60.0 33.2 0.292 0.882 0.589 5 0 yes 1.296 8 8
1 3 LEU QB 175 no 70.0 2.7 0.039 1.440 1.401 1 0 yes 3.473 7 8
1 3 LEU QD 174 no 65.0 29.6 1.738 5.874 4.137 1 0 yes 3.639 13 15
1 4 GLY QA 69 no 45.0 95.8 0.001 0.001 0.000 4 0 no 0.034 0 0
1 5 LYS QB 20 no 95.0 93.4 0.896 0.959 0.063 8 1 no 0.674 0 2
1 5 LYS QD 173 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.208 0 0
1 5 LYS QE 127 no 40.0 75.2 0.232 0.308 0.076 2 1 yes 1.067 1 2
1 5 LYS QG 124 yes 100.0 86.1 0.159 0.185 0.026 2 0 no 0.615 0 1
1 6 LEU QB 10 no 95.0 92.1 3.024 3.284 0.260 10 0 yes 1.196 1 4
1 6 LEU QD 94 no 95.0 51.5 10.183 19.758 9.575 3 0 yes 4.162 23 24
1 7 GLN QB 93 yes 95.0 73.6 0.200 0.272 0.072 3 0 yes 1.193 1 1
1 7 GLN QE 39 no 100.0 97.0 4.895 5.045 0.150 6 1 yes 1.236 1 3
1 7 GLN QG 172 yes 95.0 97.2 0.119 0.122 0.003 1 0 no 0.263 0 0
1 8 TYR QB 29 no 35.0 20.3 0.373 1.835 1.462 7 0 yes 2.643 8 12
1 9 SER QB 28 no 55.0 56.7 0.245 0.432 0.187 7 0 yes 1.001 1 6
1 10 LEU QB 55 no 55.0 100.0 0.189 0.189 0.000 5 0 no 0.000 0 0
1 10 LEU QD 1 yes 90.0 44.6 5.601 12.569 6.967 14 0 yes 3.077 42 49
1 11 ASP QB 27 no 70.0 47.4 0.231 0.487 0.256 7 0 yes 1.140 2 15
1 12 TYR QB 54 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 ASP QB 19 no 100.0 96.9 0.955 0.986 0.031 8 1 no 0.700 0 1
1 14 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QB 37 no 100.0 93.3 0.266 0.286 0.019 6 0 no 0.173 0 0
1 15 GLN QE 13 no 40.0 60.9 1.029 1.690 0.661 10 2 yes 2.211 4 6
1 15 GLN QG 178 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 ASN QB 75 yes 100.0 100.0 0.103 0.103 0.000 4 2 no 0.000 0 0
1 16 ASN QD 4 no 100.0 99.6 0.708 0.710 0.003 12 3 no 0.089 0 0
1 17 ASN QB 73 yes 100.0 20.3 0.781 3.844 3.063 4 1 yes 1.745 24 35
1 17 ASN QD 76 no 90.0 28.7 1.662 5.795 4.133 4 3 yes 4.606 7 7
1 18 GLN QB 12 no 80.0 49.4 0.689 1.394 0.705 10 1 yes 1.570 6 10
1 18 GLN QE 6 yes 80.0 70.3 2.106 2.996 0.890 11 1 yes 2.356 5 9
1 18 GLN QG 98 yes 95.0 79.7 0.211 0.265 0.054 3 1 yes 1.029 1 1
1 19 LEU QB 53 yes 95.0 51.3 0.543 1.058 0.516 5 0 yes 2.352 3 3
1 19 LEU QD 26 no 95.0 37.7 0.274 0.727 0.453 7 0 yes 2.567 2 4
1 20 LEU QB 14 no 75.0 58.6 0.429 0.731 0.303 9 0 yes 1.136 4 5
1 20 LEU QD 92 no 55.0 9.8 0.218 2.217 2.000 3 0 yes 3.039 11 13
1 22 GLY QA 17 no 75.0 12.9 0.424 3.275 2.851 8 0 yes 3.745 11 12
1 23 ILE QG 171 no 25.0 53.0 0.013 0.025 0.012 1 0 no 0.385 0 0
1 24 ILE QG 52 no 35.0 1.6 0.008 0.498 0.490 5 0 yes 2.491 3 3
1 25 GLN QB 74 no 5.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 GLN QE 36 yes 90.0 89.6 2.411 2.690 0.279 6 0 yes 1.383 2 3
1 25 GLN QG 40 yes 100.0 99.7 0.231 0.232 0.001 6 2 no 0.105 0 0
1 28 GLU QB 170 no 95.0 93.3 2.351 2.519 0.168 1 0 yes 1.739 1 1
1 28 GLU QG 35 no 70.0 74.7 2.308 3.090 0.782 6 0 yes 1.755 29 43
1 29 LEU QB 91 no 100.0 98.6 1.112 1.127 0.015 3 0 no 0.265 0 0
1 29 LEU QD 2 no 70.0 24.9 1.334 5.362 4.028 13 0 yes 1.792 31 72
1 30 PRO QB 169 no 10.0 80.8 0.001 0.001 0.000 1 0 no 0.056 0 0
1 30 PRO QD 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 PRO QG 167 no 75.0 26.8 0.001 0.004 0.003 1 0 no 0.128 0 0
1 32 LEU QB 166 no 70.0 38.3 0.584 1.526 0.942 1 0 yes 1.612 16 19
1 32 LEU QD 165 no 15.0 59.8 0.360 0.602 0.242 1 0 yes 1.469 2 3
1 33 ASP QB 164 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.247 0 0
1 34 MET QB 163 no 95.0 88.3 0.043 0.049 0.006 1 0 no 0.355 0 0
1 35 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 162 no 95.0 97.5 2.511 2.575 0.064 1 0 no 0.655 0 3
1 38 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 PRO QD 68 no 5.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 40 PRO QG 67 no 85.0 80.5 0.458 0.569 0.111 4 0 no 0.753 0 3
1 41 TYR QB 66 no 85.0 84.0 1.821 2.168 0.347 4 0 yes 1.450 4 5
1 43 LYS QB 160 no 60.0 98.5 0.169 0.171 0.002 1 0 no 0.137 0 0
1 43 LYS QD 121 yes 80.0 89.3 0.376 0.421 0.045 2 0 no 0.663 0 2
1 43 LYS QG 159 no 55.0 33.6 0.484 1.440 0.956 1 0 yes 2.235 11 11
1 46 LEU QB 18 no 80.0 88.3 3.126 3.542 0.416 8 1 yes 1.547 3 6
1 46 LEU QD 90 no 70.0 38.4 1.172 3.052 1.879 3 0 yes 2.638 9 10
1 47 LEU QB 72 no 15.0 93.4 0.421 0.451 0.030 4 1 no 0.412 0 0
1 47 LEU QD 65 no 80.0 93.1 0.704 0.756 0.052 4 0 no 0.798 0 1
1 48 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PRO QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 ASP QB 50 yes 80.0 51.6 0.102 0.198 0.096 5 0 no 0.618 0 3
1 50 LYS QB 89 no 90.0 86.6 1.727 1.994 0.267 3 0 yes 1.130 3 6
1 50 LYS QD 64 no 65.0 36.0 0.755 2.098 1.343 4 0 yes 1.560 14 18
1 50 LYS QE 157 no 5.0 62.2 0.003 0.005 0.002 1 0 no 0.128 0 0
1 50 LYS QG 49 no 90.0 79.7 1.655 2.077 0.421 5 0 yes 1.568 4 4
1 51 LYS QG 88 no 50.0 10.6 0.022 0.206 0.184 3 0 no 0.980 0 6
1 52 LYS QB 119 no 65.0 47.2 0.678 1.437 0.759 2 0 yes 2.314 10 10
1 52 LYS QD 118 no 70.0 39.9 0.129 0.324 0.195 2 0 yes 1.288 3 7
1 52 LYS QE 34 no 55.0 58.1 1.925 3.311 1.386 6 0 yes 2.449 8 14
1 52 LYS QG 156 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.135 0 0
1 53 LYS QD 155 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.076 0 0
1 53 LYS QE 154 no 10.0 30.6 0.024 0.079 0.055 1 0 no 0.746 0 2
1 53 LYS QG 63 no 50.0 14.8 0.256 1.726 1.470 4 0 yes 2.804 7 14
1 55 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 GLU QG 153 no 80.0 40.2 0.633 1.574 0.941 1 0 yes 2.975 4 5
1 57 LYS QB 152 no 10.0 58.6 0.002 0.003 0.001 1 0 no 0.151 0 0
1 57 LYS QD 117 no 95.0 85.2 0.000 0.000 0.000 2 0 no 0.081 0 0
1 57 LYS QE 151 no 80.0 31.6 0.063 0.199 0.136 1 0 yes 1.633 2 2
1 59 HIS QB 116 yes 100.0 96.8 1.902 1.964 0.062 2 0 no 0.562 0 1
1 60 ARG QD 150 no 40.0 36.1 0.263 0.727 0.464 1 0 yes 1.141 4 11
1 60 ARG QG 86 no 70.0 61.1 0.209 0.343 0.133 3 0 no 0.649 0 3
1 61 LYS QB 115 no 100.0 100.0 2.020 2.021 0.001 2 0 no 0.068 0 0
1 61 LYS QG 114 no 100.0 100.0 1.769 1.769 0.001 2 0 no 0.080 0 0
1 63 LEU QB 9 no 80.0 55.5 1.146 2.064 0.918 10 0 yes 1.597 2 19
1 63 LEU QD 3 no 55.0 40.5 4.635 11.454 6.819 12 0 yes 5.029 22 28
1 64 ASN QB 85 no 40.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 64 ASN QD 15 yes 100.0 98.7 0.732 0.741 0.009 9 1 no 0.160 0 0
1 65 PRO QB 128 no 100.0 59.8 0.023 0.038 0.015 2 2 no 0.000 0 0
1 65 PRO QD 113 no 100.0 100.0 0.978 0.978 0.000 2 0 no 0.059 0 0
1 65 PRO QG 7 no 65.0 74.1 2.344 3.162 0.818 11 2 yes 1.715 26 37
1 67 PHE QB 112 no 95.0 82.4 0.158 0.192 0.034 2 0 no 0.779 0 1
1 68 ASN QB 48 no 70.0 18.4 0.107 0.580 0.474 5 0 yes 1.376 5 13
1 68 ASN QD 149 no 60.0 97.2 0.097 0.100 0.003 1 0 no 0.235 0 0
1 69 GLU QB 148 no 80.0 62.9 0.567 0.902 0.335 1 0 yes 1.252 3 6
1 69 GLU QG 47 no 40.0 19.4 0.161 0.830 0.669 5 0 yes 1.478 7 10
1 70 GLN QB 33 no 70.0 39.6 0.621 1.568 0.947 6 0 yes 1.583 9 28
1 70 GLN QE 62 yes 85.0 83.1 2.065 2.486 0.421 4 0 yes 2.372 1 4
1 71 PHE QB 111 no 80.0 77.1 0.006 0.008 0.002 2 0 no 0.289 0 0
1 73 PHE QB 84 no 10.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 74 LYS QB 110 no 30.0 87.3 0.002 0.002 0.000 2 0 no 0.066 0 0
1 74 LYS QD 109 no 80.0 85.3 0.037 0.044 0.006 2 0 no 0.597 0 2
1 74 LYS QE 147 no 45.0 67.1 0.345 0.514 0.169 1 0 yes 1.510 1 3
1 74 LYS QG 146 no 45.0 12.1 0.429 3.543 3.114 1 0 yes 4.880 7 10
1 76 PRO QB 38 no 15.0 97.1 0.069 0.071 0.002 6 1 no 0.182 0 0
1 76 PRO QD 83 no 100.0 99.9 0.791 0.792 0.001 3 0 no 0.081 0 0
1 76 PRO QG 71 yes 95.0 96.3 4.976 5.167 0.192 4 1 yes 1.617 1 1
1 77 TYR QB 145 no 80.0 45.7 1.671 3.654 1.983 1 0 yes 4.371 6 6
1 78 SER QB 144 no 95.0 93.6 0.008 0.008 0.001 1 0 no 0.263 0 0
1 79 GLU QB 22 no 75.0 99.7 0.759 0.761 0.002 8 3 no 0.136 0 0
1 79 GLU QG 99 no 10.0 11.9 0.000 0.000 0.000 3 3 no 0.037 0 0
1 80 LEU QB 16 no 100.0 95.4 2.018 2.116 0.097 8 0 yes 1.105 1 1
1 80 LEU QD 5 no 90.0 94.4 3.976 4.214 0.238 11 0 yes 1.940 1 2
1 81 GLY QA 82 no 100.0 99.4 1.381 1.390 0.009 3 0 no 0.121 0 0
1 82 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LYS QB 61 no 60.0 100.0 0.038 0.038 0.000 4 0 no 0.000 0 0
1 83 LYS QD 143 no 5.0 17.6 0.002 0.009 0.007 1 0 no 0.291 0 0
1 83 LYS QG 81 yes 75.0 69.5 0.659 0.947 0.288 3 0 yes 1.103 2 10
1 85 LEU QB 46 no 60.0 90.5 0.082 0.091 0.009 5 0 no 0.248 0 0
1 85 LEU QD 32 no 60.0 44.2 1.825 4.133 2.308 6 0 yes 2.276 23 32
1 87 MET QB 142 no 70.0 7.5 0.061 0.819 0.758 1 0 yes 1.564 9 11
1 87 MET QG 60 no 40.0 97.5 0.023 0.023 0.001 4 0 no 0.107 0 0
1 90 TYR QB 107 no 75.0 80.2 0.027 0.034 0.007 2 0 no 0.564 0 1
1 91 ASP QB 45 no 100.0 96.7 1.812 1.874 0.062 5 0 no 0.411 0 0
1 93 ASP QB 59 no 60.0 29.8 0.723 2.426 1.703 4 0 yes 1.849 14 18
1 94 ARG QB 141 no 90.0 98.6 0.105 0.106 0.002 1 0 no 0.174 0 0
1 94 ARG QG 106 no 20.0 9.9 0.038 0.384 0.346 2 0 yes 1.465 4 4
1 95 PHE QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 SER QB 105 no 95.0 93.2 0.162 0.173 0.012 2 0 no 0.486 0 0
1 97 LYS QB 139 no 65.0 30.7 0.008 0.026 0.018 1 0 no 0.234 0 0
1 97 LYS QG 138 no 90.0 99.2 0.016 0.016 0.000 1 0 no 0.564 0 1
1 98 HIS QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 ASP QB 136 yes 85.0 74.5 0.180 0.242 0.062 1 0 no 0.815 0 2
1 100 ILE QG 80 no 55.0 67.0 0.146 0.219 0.072 3 0 yes 1.048 1 5
1 101 ILE QG 25 no 55.0 32.4 0.533 1.647 1.113 7 0 yes 1.965 10 13
1 102 GLY QA 24 no 95.0 98.1 2.472 2.520 0.048 7 0 no 0.709 0 1
1 103 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLU QG 44 no 55.0 43.5 0.552 1.267 0.715 5 0 yes 1.577 13 16
1 104 PHE QB 104 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.165 0 0
1 105 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 105 LYS QD 70 no 70.0 56.7 0.171 0.301 0.131 4 1 yes 1.532 2 6
1 107 PRO QB 30 no 100.0 94.5 1.413 1.496 0.083 7 2 yes 1.170 1 1
1 107 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 PRO QG 21 no 100.0 95.8 1.035 1.080 0.045 8 2 no 0.355 0 0
1 108 MET QB 43 no 80.0 77.1 1.555 2.017 0.462 5 0 yes 1.619 4 4
1 108 MET QG 23 yes 75.0 79.3 2.586 3.261 0.675 7 0 yes 1.278 4 16
1 109 ASN QD 79 no 70.0 66.0 1.140 1.727 0.587 3 0 yes 2.756 4 4
1 112 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 PHE QB 133 no 70.0 88.8 0.025 0.028 0.003 1 0 no 0.159 0 0
1 114 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 HIS QB 132 no 85.0 2.9 0.000 0.006 0.005 1 0 no 0.269 0 0
1 118 GLU QB 131 no 55.0 89.9 0.048 0.054 0.005 1 0 no 0.213 0 0
1 118 GLU QG 78 no 80.0 28.9 0.202 0.698 0.496 3 0 yes 2.294 3 3
1 119 GLU QB 42 yes 95.0 87.5 1.624 1.856 0.232 5 0 yes 1.363 3 3
1 119 GLU QG 102 no 55.0 69.2 0.446 0.645 0.199 2 0 yes 1.596 1 2
1 121 ARG QB 8 yes 90.0 92.5 1.660 1.795 0.135 10 0 yes 1.140 1 3
1 121 ARG QD 130 yes 90.0 88.5 0.167 0.189 0.022 1 0 no 0.583 0 1
1 121 ARG QG 77 no 15.0 65.9 0.040 0.061 0.021 3 0 no 0.570 0 1
1 122 ASP QB 41 no 60.0 66.3 0.048 0.073 0.025 5 0 no 0.372 0 0
1 123 LEU QB 129 yes 100.0 100.0 0.169 0.169 0.000 1 0 no 0.000 0 0
1 123 LEU QD 101 no 80.0 69.5 1.034 1.487 0.453 2 0 yes 1.605 4 8
1 124 GLN QB 126 no 95.0 96.9 0.964 0.994 0.030 2 1 no 0.763 0 1
1 124 GLN QE 57 yes 100.0 99.0 1.639 1.655 0.016 4 0 no 0.255 0 0
1 124 GLN QG 11 no 45.0 59.5 0.617 1.036 0.419 10 1 yes 1.828 8 12
1 127 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LYS QB 31 no 90.0 84.9 0.627 0.738 0.111 6 0 no 0.895 0 3
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