NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
382954 |
1joq   |
4053 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1joq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 181
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 3.9
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 13.3
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 244.519
_Stereo_assign_list.Total_e_high_states 620.030
_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 LEU QB 177 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QD 78 no 93.3 99.9 0.651 0.652 0.000 7 1 no 0.000 0 0
1 8 HIS QB 60 no 90.0 98.8 0.203 0.206 0.003 8 0 no 0.094 0 0
1 9 LYS QB 75 no 100.0 100.0 1.578 1.578 0.000 7 0 no 0.026 0 0
1 9 LYS QG 135 no 50.0 34.9 0.313 0.895 0.582 4 1 no 0.025 0 0
1 10 GLU QB 101 no 23.3 4.3 0.056 1.293 1.236 6 2 no 0.000 0 0
1 10 GLU QG 164 no 36.7 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 11 PRO QB 130 no 100.0 100.0 0.002 0.002 0.000 4 0 no 0.109 0 0
1 14 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 14 LEU QD 59 no 20.0 100.0 0.003 0.003 0.000 8 0 no 0.000 0 0
1 15 ILE QG 163 no 73.3 100.0 0.083 0.083 0.000 2 0 no 0.000 0 0
1 16 LYS QB 112 no 100.0 99.9 0.103 0.103 0.000 5 0 no 0.050 0 0
1 18 ILE QG 129 no 100.0 100.0 2.809 2.809 0.000 4 0 no 0.022 0 0
1 19 ASP QB 97 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 20 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 23 VAL QG 24 no 96.7 100.0 0.093 0.093 0.000 11 0 no 0.000 0 0
1 24 LYS QB 58 no 100.0 100.0 0.524 0.524 0.000 8 0 no 0.000 0 0
1 24 LYS QD 176 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 24 LYS QG 73 no 93.3 100.0 0.457 0.457 0.000 7 0 no 0.000 0 0
1 25 LEU QB 66 no 100.0 44.4 10.955 24.679 13.724 8 4 no 0.061 0 0
1 25 LEU QD 10 no 93.3 98.1 4.571 4.661 0.090 15 4 no 0.839 0 5
1 26 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 MET QG 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 TYR QB 26 no 96.7 32.6 0.966 2.968 2.002 11 2 yes 2.313 16 21
1 27 TYR QD 38 no 100.0 93.6 8.341 8.909 0.567 10 4 yes 1.388 4 8
1 27 TYR QE 22 no 86.7 67.0 14.920 22.266 7.347 12 9 yes 3.150 19 23
1 28 LYS QB 57 no 100.0 99.9 0.446 0.446 0.001 8 0 no 0.060 0 0
1 28 LYS QG 118 no 73.3 95.3 0.008 0.008 0.000 5 2 no 0.084 0 0
1 29 GLY QA 128 no 100.0 100.0 0.059 0.059 0.000 4 0 no 0.000 0 0
1 30 GLN QB 95 no 100.0 99.4 0.121 0.122 0.001 6 0 no 0.081 0 0
1 31 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QB 51 no 30.0 6.8 0.194 2.859 2.665 9 2 no 0.007 0 0
1 34 PHE QB 23 no 100.0 100.0 0.598 0.598 0.000 11 0 no 0.048 0 0
1 34 PHE QD 30 no 56.7 18.8 4.025 21.359 17.334 11 6 yes 3.948 65 85
1 34 PHE QE 31 no 56.7 24.6 5.524 22.498 16.974 11 7 yes 3.657 78 96
1 35 ARG QD 111 no 76.7 100.0 0.965 0.965 0.000 5 0 no 0.006 0 0
1 36 LEU QB 27 no 100.0 100.0 3.051 3.051 0.000 11 3 no 0.019 0 0
1 36 LEU QD 94 no 23.3 100.0 0.022 0.022 0.000 6 0 no 0.010 0 0
1 37 LEU QB 40 no 93.3 54.9 0.405 0.737 0.332 10 5 no 0.043 0 0
1 37 LEU QD 5 no 100.0 100.0 1.795 1.795 0.000 21 6 no 0.000 0 0
1 38 LEU QB 98 yes 100.0 59.2 0.766 1.294 0.528 6 1 no 0.000 0 0
1 38 LEU QD 50 no 93.3 100.0 0.519 0.519 0.000 9 1 no 0.000 0 0
1 39 VAL QG 56 no 96.7 99.9 0.136 0.136 0.000 8 0 no 0.045 0 0
1 40 ASP QB 100 no 93.3 45.7 7.679 16.800 9.121 6 2 no 0.126 0 0
1 42 PRO QB 143 no 0.0 0.0 0.000 0.354 0.354 3 2 no 0.000 0 0
1 42 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 72 no 100.0 99.6 0.220 0.221 0.001 7 0 no 0.079 0 0
1 47 PRO QD 159 no 3.3 91.7 0.007 0.008 0.001 2 0 no 0.138 0 0
1 48 LYS QB 174 no 3.3 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 48 LYS QG 173 no 20.0 100.0 0.044 0.044 0.000 1 0 no 0.011 0 0
1 50 GLY QA 127 no 43.3 100.0 0.066 0.066 0.000 4 0 no 0.013 0 0
1 51 VAL QG 158 no 26.7 100.0 0.187 0.187 0.000 2 0 no 0.000 0 0
1 52 GLU QG 157 no 46.7 100.0 0.313 0.313 0.000 2 0 no 0.010 0 0
1 53 LYS QB 172 no 3.3 99.9 0.024 0.024 0.000 1 0 no 0.031 0 0
1 53 LYS QG 166 no 40.0 30.1 0.594 1.972 1.378 2 2 no 0.000 0 0
1 54 TYR QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QD 20 no 93.3 91.1 13.631 14.967 1.337 12 6 yes 3.615 8 13
1 54 TYR QE 84 no 93.3 92.8 17.198 18.541 1.343 7 5 yes 2.980 6 8
1 55 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 12 no 100.0 100.0 0.124 0.124 0.000 14 0 no 0.000 0 0
1 61 PHE QD 41 no 56.7 48.6 7.573 15.578 8.006 10 6 yes 3.247 39 40
1 61 PHE QE 29 no 56.7 58.6 11.051 18.853 7.802 11 5 yes 3.389 49 67
1 63 LYS QB 19 no 100.0 99.9 0.182 0.182 0.000 12 0 no 0.059 0 0
1 63 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 63 LYS QG 126 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 64 LYS QB 140 no 100.0 100.0 0.591 0.591 0.000 3 0 no 0.021 0 0
1 64 LYS QD 171 no 83.3 100.0 0.745 0.745 0.000 1 0 no 0.013 0 0
1 64 LYS QG 133 no 16.7 99.4 0.038 0.038 0.000 4 1 no 0.046 0 0
1 65 MET QB 93 no 73.3 100.0 0.262 0.262 0.000 6 0 no 0.000 0 0
1 66 VAL QG 17 no 20.0 100.0 0.031 0.031 0.000 13 0 no 0.000 0 0
1 67 GLU QB 125 no 100.0 100.0 0.692 0.692 0.000 4 0 no 0.016 0 0
1 67 GLU QG 110 no 46.7 99.9 0.017 0.017 0.000 5 0 no 0.022 0 0
1 68 ASN QB 99 no 100.0 100.0 0.864 0.864 0.000 6 2 no 0.000 0 0
1 68 ASN QD 83 no 6.7 100.0 0.006 0.006 0.000 7 3 no 0.000 0 0
1 70 LYS QB 109 no 100.0 100.0 0.371 0.371 0.000 5 0 no 0.063 0 0
1 70 LYS QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 71 LYS QB 55 no 100.0 100.0 0.918 0.918 0.000 8 0 no 0.022 0 0
1 71 LYS QG 108 no 36.7 99.9 0.010 0.010 0.000 5 0 no 0.014 0 0
1 72 ILE QG 92 no 100.0 100.0 0.882 0.882 0.000 6 0 no 0.027 0 0
1 73 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 1 no 73.3 49.4 0.526 1.066 0.539 28 10 yes 1.634 7 12
1 75 GLU QB 25 no 80.0 3.3 0.305 9.334 9.029 11 1 yes 4.228 20 20
1 75 GLU QG 123 no 86.7 100.0 0.754 0.754 0.000 4 0 no 0.011 0 0
1 76 PHE QB 49 no 100.0 100.0 0.385 0.385 0.000 9 0 no 0.000 0 0
1 76 PHE QD 39 yes 80.0 79.8 14.798 18.537 3.740 10 5 yes 2.897 24 29
1 76 PHE QE 15 yes 80.0 65.6 34.504 52.617 18.113 14 7 yes 4.199 53 59
1 77 ASP QB 33 no 96.7 41.1 1.175 2.856 1.681 10 2 no 0.027 0 0
1 78 LYS QB 71 no 100.0 100.0 1.859 1.859 0.000 7 0 no 0.020 0 0
1 78 LYS QD 54 no 10.0 100.0 0.037 0.037 0.000 8 0 no 0.000 0 0
1 78 LYS QG 139 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.003 0 0
1 79 GLY QA 81 no 100.0 100.0 0.247 0.247 0.000 7 2 no 0.000 0 0
1 80 GLN QB 37 no 100.0 100.0 0.427 0.427 0.000 10 4 no 0.012 0 0
1 81 ARG QB 116 no 76.7 1.1 0.013 1.112 1.099 5 1 no 0.006 0 0
1 81 ARG QG 181 no 66.7 72.4 1.969 2.721 0.752 1 1 no 0.000 0 0
1 83 ASP QB 91 no 20.0 80.6 0.004 0.005 0.001 6 0 no 0.081 0 0
1 84 LYS QB 62 no 100.0 10.7 0.022 0.204 0.182 8 2 yes 1.219 1 7
1 84 LYS QG 107 no 13.3 99.9 0.076 0.076 0.000 5 0 no 0.029 0 0
1 85 TYR QB 48 no 100.0 100.0 0.125 0.125 0.000 9 0 no 0.000 0 0
1 85 TYR QD 64 no 50.0 43.2 5.571 12.890 7.320 8 3 yes 3.648 39 59
1 85 TYR QE 132 no 50.0 34.2 3.952 11.570 7.618 4 1 yes 3.391 32 34
1 86 GLY QA 106 no 100.0 100.0 1.244 1.244 0.000 5 0 no 0.017 0 0
1 87 ARG QB 122 no 96.7 100.0 0.076 0.076 0.000 4 0 no 0.011 0 0
1 87 ARG QG 105 no 23.3 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
1 88 GLY QA 80 no 100.0 47.5 3.217 6.769 3.552 7 2 no 0.023 0 0
1 89 LEU QB 47 no 100.0 99.9 0.792 0.792 0.001 9 0 no 0.064 0 0
1 89 LEU QD 61 no 100.0 100.0 1.337 1.337 0.000 8 2 no 0.000 0 0
1 91 TYR QB 165 no 66.7 37.9 0.935 2.470 1.535 2 1 no 0.000 0 0
1 91 TYR QD 180 no 100.0 100.0 2.132 2.132 0.000 1 1 no 0.000 0 0
1 91 TYR QE 11 no 86.7 85.1 33.286 39.101 5.815 15 10 yes 3.914 27 30
1 92 ILE QG 35 no 93.3 17.0 0.723 4.263 3.541 10 3 no 0.016 0 0
1 93 TYR QB 46 no 100.0 100.0 1.696 1.696 0.000 9 0 no 0.025 0 0
1 93 TYR QD 3 no 66.7 40.6 21.845 53.805 31.960 24 8 yes 4.111 294 342
1 93 TYR QE 53 no 66.7 39.4 12.887 32.731 19.844 9 4 yes 4.156 136 143
1 95 ASP QB 104 no 100.0 99.9 0.100 0.100 0.000 5 0 no 0.033 0 0
1 96 GLY QA 115 no 100.0 76.7 5.624 7.333 1.709 5 1 no 0.000 0 0
1 97 LYS QB 77 no 100.0 32.4 3.464 10.681 7.217 7 1 no 0.000 0 0
1 97 LYS QG 170 no 53.3 100.0 0.136 0.136 0.000 1 0 no 0.003 0 0
1 98 MET QB 65 no 100.0 49.9 7.998 16.020 8.022 8 4 no 0.017 0 0
1 98 MET QG 169 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.007 0 0
1 99 VAL QG 45 no 10.0 100.0 0.051 0.051 0.000 9 0 no 0.000 0 0
1 100 ASN QB 36 no 100.0 100.0 0.577 0.578 0.000 10 4 no 0.019 0 0
1 100 ASN QD 6 no 100.0 100.0 1.279 1.279 0.000 19 9 no 0.017 0 0
1 101 GLU QB 44 no 100.0 100.0 0.196 0.196 0.000 9 0 no 0.000 0 0
1 103 LEU QB 14 no 100.0 82.2 1.792 2.179 0.387 14 3 yes 1.150 3 18
1 103 LEU QD 9 no 93.3 94.0 1.940 2.064 0.124 16 5 no 0.740 0 6
1 104 VAL QG 138 no 53.3 100.0 0.026 0.026 0.000 3 0 no 0.000 0 0
1 105 ARG QB 168 no 70.0 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0
1 106 GLN QB 34 no 100.0 100.0 0.830 0.830 0.000 10 3 no 0.018 0 0
1 106 GLN QG 179 no 16.7 100.0 0.063 0.063 0.000 1 1 no 0.000 0 0
1 107 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.006 0 0
1 108 LEU QB 114 no 100.0 100.0 0.891 0.891 0.000 5 1 no 0.000 0 0
1 108 LEU QD 2 no 100.0 98.2 6.104 6.214 0.110 26 12 yes 1.154 1 4
1 110 LYS QB 151 no 70.0 100.0 0.419 0.419 0.000 2 0 no 0.000 0 0
1 110 LYS QG 121 no 86.7 99.9 0.383 0.384 0.000 4 0 no 0.074 0 0
1 111 VAL QG 131 no 93.3 100.0 0.261 0.261 0.000 4 1 no 0.000 0 0
1 113 TYR QB 63 no 93.3 37.6 8.130 21.627 13.496 8 3 yes 4.005 18 18
1 113 TYR QD 79 yes 100.0 99.8 19.430 19.467 0.038 7 2 no 0.586 0 1
1 113 TYR QE 113 yes 100.0 100.0 11.121 11.121 0.000 5 1 no 0.014 0 0
1 114 VAL QG 13 no 96.7 100.0 1.357 1.357 0.000 14 3 no 0.051 0 0
1 115 TYR QB 43 no 100.0 100.0 0.216 0.216 0.000 9 0 no 0.000 0 0
1 115 TYR QD 142 yes 80.0 76.8 2.214 2.883 0.669 3 1 yes 1.940 6 12
1 115 TYR QE 144 yes 80.0 71.9 8.380 11.655 3.275 3 3 yes 3.598 8 12
1 116 LYS QG 82 no 73.3 100.0 0.065 0.065 0.000 7 3 no 0.008 0 0
1 117 PRO QD 150 no 100.0 100.0 0.355 0.355 0.000 2 0 no 0.000 0 0
1 118 ASN QB 117 no 100.0 99.8 0.088 0.089 0.000 5 2 no 0.056 0 0
1 118 ASN QD 7 no 100.0 100.0 0.400 0.400 0.000 18 14 no 0.000 0 0
1 119 ASN QB 52 no 70.0 99.7 0.225 0.226 0.001 9 4 no 0.075 0 0
1 119 ASN QD 42 no 20.0 99.5 0.033 0.033 0.000 10 9 no 0.051 0 0
1 121 HIS QB 76 no 100.0 83.7 1.940 2.316 0.377 7 1 no 0.033 0 0
1 122 GLU QB 103 no 100.0 99.9 0.116 0.116 0.000 5 0 no 0.043 0 0
1 123 GLN QB 120 no 100.0 100.0 0.559 0.559 0.000 4 0 no 0.002 0 0
1 123 GLN QG 167 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 LEU QB 90 no 100.0 99.7 0.223 0.224 0.001 6 0 no 0.073 0 0
1 124 LEU QD 89 no 33.3 100.0 0.018 0.018 0.000 6 0 no 0.000 0 0
1 125 LEU QB 69 no 100.0 100.0 2.377 2.377 0.000 7 0 no 0.020 0 0
1 125 LEU QD 32 no 100.0 100.0 0.265 0.265 0.000 10 0 no 0.000 0 0
1 126 ARG QB 88 no 96.7 100.0 0.265 0.265 0.000 6 0 no 0.015 0 0
1 127 LYS QB 87 no 36.7 100.0 0.039 0.039 0.000 6 0 no 0.000 0 0
1 127 LYS QG 149 no 20.0 100.0 0.116 0.116 0.000 2 0 no 0.017 0 0
1 128 SER QB 137 no 73.3 100.0 0.074 0.074 0.000 3 0 no 0.007 0 0
1 129 GLU QB 86 no 93.3 100.0 0.104 0.104 0.000 6 0 no 0.000 0 0
1 131 GLN QB 68 no 100.0 100.0 0.127 0.127 0.000 7 0 no 0.000 0 0
1 131 GLN QG 119 no 40.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 133 LYS QB 16 no 100.0 100.0 2.664 2.664 0.000 13 0 no 0.032 0 0
1 133 LYS QD 141 no 70.0 100.0 0.124 0.124 0.000 3 1 no 0.022 0 0
1 133 LYS QG 178 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 134 LYS QB 148 no 26.7 55.5 0.002 0.004 0.002 2 0 no 0.103 0 0
1 134 LYS QG 147 no 36.7 100.0 0.051 0.051 0.000 2 0 no 0.021 0 0
1 135 GLU QB 102 no 100.0 100.0 0.761 0.761 0.000 5 0 no 0.000 0 0
1 135 GLU QG 146 no 63.3 100.0 0.217 0.217 0.000 2 0 no 0.000 0 0
1 136 LYS QB 85 no 100.0 100.0 0.099 0.099 0.000 6 0 no 0.000 0 0
1 137 LEU QB 18 no 100.0 100.0 0.711 0.711 0.000 13 4 no 0.012 0 0
1 137 LEU QD 28 no 30.0 99.8 0.085 0.085 0.000 11 4 no 0.075 0 0
1 138 ASN QB 21 no 100.0 98.5 2.173 2.206 0.034 12 7 no 0.688 0 2
1 138 ASN QD 4 no 100.0 99.9 0.926 0.927 0.001 22 19 no 0.086 0 0
1 140 TRP QB 8 no 100.0 100.0 0.583 0.583 0.000 16 0 no 0.059 0 0
1 142 GLU QB 67 no 90.0 98.4 0.104 0.106 0.002 7 0 no 0.099 0 0
1 142 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.012 0 0
1 143 ASP QB 145 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.089 0 0
stop_
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