NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382283 |
1jcu   |
5051 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jcu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 179
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 14.5
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 12.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.223
_Stereo_assign_list.Total_e_high_states 89.964
_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 MET QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QB 83 no 35.0 38.5 0.012 0.030 0.019 4 0 no 0.311 0 0
1 2 LEU QD 179 no 20.0 8.0 0.002 0.026 0.024 1 0 no 0.467 0 0
1 4 ARG QB 104 no 95.0 99.5 0.046 0.047 0.000 3 0 no 0.504 0 1
1 4 ARG QG 178 no 25.0 59.6 0.010 0.016 0.007 1 0 no 0.296 0 0
1 5 LYS QB 148 yes 100.0 100.0 0.762 0.762 0.000 2 0 no 0.039 0 0
1 5 LYS QE 147 no 95.0 57.8 0.003 0.005 0.002 2 0 no 0.204 0 0
1 5 LYS QG 43 no 60.0 99.7 0.394 0.395 0.001 5 0 no 0.144 0 0
1 6 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 8 ARG QB 146 no 90.0 44.4 0.002 0.005 0.003 2 0 no 0.220 0 0
1 13 PRO QB 145 no 15.0 97.5 0.013 0.014 0.000 2 0 no 0.083 0 0
1 14 ASP QB 81 no 80.0 29.9 0.002 0.006 0.004 4 0 no 0.203 0 0
1 15 VAL QG 5 yes 100.0 100.0 1.423 1.423 0.000 10 0 no 0.030 0 0
1 16 LEU QB 20 no 65.0 95.6 0.722 0.755 0.033 7 0 no 0.303 0 0
1 16 LEU QD 19 yes 85.0 96.1 1.183 1.232 0.048 7 0 no 0.865 0 1
1 17 GLU QB 144 no 50.0 53.0 0.021 0.039 0.018 2 0 no 0.289 0 0
1 17 GLU QG 177 no 30.0 86.2 0.081 0.094 0.013 1 0 no 0.459 0 0
1 18 GLU QB 176 no 75.0 63.7 0.298 0.467 0.170 1 0 no 0.847 0 5
1 21 SER QB 80 no 95.0 99.4 0.019 0.020 0.000 4 0 no 0.374 0 0
1 22 VAL QG 22 no 90.0 58.5 0.000 0.000 0.000 7 4 no 0.060 0 0
1 23 MET QB 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 MET QG 79 no 40.0 89.8 0.013 0.014 0.001 4 0 no 0.146 0 0
1 24 GLU QB 143 no 95.0 41.9 0.005 0.013 0.007 2 0 no 0.295 0 0
1 27 GLY QA 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 3 yes 100.0 99.9 10.506 10.516 0.010 14 4 no 0.153 0 0
1 31 TYR QB 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 TYR QB 102 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.035 0 0
1 38 GLY QA 42 no 100.0 99.9 0.099 0.099 0.000 5 0 no 0.702 0 3
1 39 LEU QB 41 no 80.0 98.9 0.032 0.032 0.000 5 0 no 0.766 0 1
1 39 LEU QD 84 no 90.0 65.9 0.119 0.181 0.062 4 2 no 0.965 0 2
1 40 GLY QA 29 yes 95.0 99.8 0.485 0.486 0.001 6 0 no 0.073 0 0
1 41 VAL QG 8 no 60.0 60.5 1.603 2.651 1.048 9 0 yes 1.915 6 24
1 42 ASN QB 101 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 12 no 65.0 43.0 0.056 0.130 0.074 8 4 no 0.452 0 0
1 45 ASP QB 100 yes 100.0 100.0 1.352 1.352 0.000 3 0 no 0.016 0 0
1 46 GLU QB 99 no 75.0 56.9 0.812 1.426 0.614 3 0 yes 1.440 5 10
1 47 ASP QB 78 no 60.0 76.1 0.179 0.235 0.056 4 0 yes 0.590 0 11
1 49 VAL QG 31 no 70.0 1.9 0.013 0.694 0.681 6 4 no 0.197 0 0
1 51 ARG QB 139 yes 90.0 65.9 0.109 0.166 0.057 2 0 no 0.772 0 2
1 51 ARG QG 98 no 90.0 99.5 0.098 0.099 0.000 3 0 no 0.055 0 0
1 52 LEU QB 97 no 95.0 21.2 0.000 0.002 0.001 3 0 no 0.105 0 0
1 52 LEU QD 96 no 50.0 40.5 0.302 0.747 0.445 3 0 yes 1.252 3 13
1 53 PHE QB 95 no 20.0 20.1 0.000 0.002 0.001 3 0 no 0.156 0 0
1 54 ARG QB 77 no 85.0 76.9 0.535 0.696 0.161 4 0 no 0.729 0 6
1 54 ARG QG 94 no 30.0 44.7 0.013 0.028 0.016 3 0 no 0.316 0 0
1 55 VAL QG 2 yes 95.0 96.9 2.171 2.241 0.070 14 2 no 0.965 0 2
1 56 LYS QB 76 no 45.0 76.5 0.007 0.010 0.002 4 0 no 0.213 0 0
1 57 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 PRO QG 174 no 55.0 33.4 0.029 0.088 0.059 1 0 no 0.630 0 3
1 64 VAL QG 7 no 95.0 95.3 5.377 5.641 0.264 9 0 yes 1.519 2 4
1 65 SER QB 75 no 90.0 74.3 0.009 0.012 0.003 4 0 no 0.302 0 0
1 67 CYS QB 40 no 45.0 70.0 0.022 0.031 0.009 5 0 no 0.433 0 0
1 68 VAL QG 6 no 100.0 100.0 3.478 3.479 0.001 9 0 no 0.038 0 0
1 69 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 70 CYS QB 28 no 100.0 100.0 0.048 0.048 0.000 6 0 no 0.369 0 0
1 71 VAL QG 38 yes 100.0 100.0 1.753 1.753 0.000 5 0 no 0.019 0 0
1 72 ASP QB 173 no 40.0 65.1 0.056 0.086 0.030 1 0 no 0.560 0 2
1 73 GLU QB 136 no 100.0 100.0 0.025 0.025 0.000 2 0 no 0.221 0 0
1 73 GLU QG 172 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 SER QB 171 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 79 ARG QB 170 no 70.0 88.9 0.053 0.060 0.007 1 0 no 0.363 0 0
1 79 ARG QG 169 no 70.0 46.7 0.039 0.083 0.044 1 0 no 0.632 0 4
1 80 PRO QB 168 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 SER QB 167 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 82 GLY QA 18 no 100.0 99.4 0.096 0.096 0.001 7 0 no 0.346 0 0
1 83 ASP QB 17 no 40.0 35.4 0.185 0.522 0.337 7 0 no 0.968 0 14
1 85 MET QB 135 no 95.0 100.0 0.171 0.171 0.000 2 0 no 0.000 0 0
1 85 MET QG 166 no 95.0 81.9 0.088 0.108 0.019 1 0 no 0.614 0 3
1 86 GLU QB 134 no 90.0 81.9 0.577 0.705 0.128 2 0 yes 1.089 1 2
1 86 GLU QG 93 no 30.0 62.9 0.026 0.041 0.015 3 0 no 0.510 0 1
1 87 LEU QB 165 no 40.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 87 LEU QD 11 no 25.0 97.4 0.008 0.008 0.000 8 4 no 0.027 0 0
1 88 MET QB 74 no 5.0 84.1 0.010 0.012 0.002 4 0 no 0.192 0 0
1 89 GLU QB 164 no 45.0 4.8 0.013 0.278 0.265 1 0 yes 0.765 0 11
1 89 GLU QG 92 no 25.0 56.0 0.020 0.036 0.016 3 0 no 0.414 0 0
1 90 ARG QB 133 no 90.0 55.0 0.033 0.061 0.027 2 0 no 0.502 0 1
1 90 ARG QG 163 no 45.0 35.4 0.017 0.049 0.032 1 0 no 0.571 0 2
1 91 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QB 162 no 95.0 96.9 0.093 0.096 0.003 1 0 no 0.505 0 1
1 92 LEU QD 161 no 75.0 74.2 0.103 0.139 0.036 1 0 no 0.549 0 2
1 95 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QG 131 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 96 TYR QB 72 no 10.0 86.0 0.002 0.002 0.000 4 0 no 0.073 0 0
1 98 VAL QG 71 no 65.0 47.1 0.141 0.298 0.158 4 0 no 0.843 0 9
1 99 VAL QG 130 yes 100.0 100.0 2.979 2.979 0.000 2 0 no 0.009 0 0
1 100 LEU QB 37 yes 80.0 89.6 0.219 0.244 0.025 5 0 no 0.678 0 1
1 100 LEU QD 16 no 50.0 36.9 0.758 2.051 1.294 7 0 yes 2.213 16 18
1 101 GLU QB 129 yes 95.0 91.8 0.165 0.179 0.015 2 0 no 0.543 0 1
1 101 GLU QG 128 yes 100.0 100.0 0.110 0.110 0.000 2 0 no 0.002 0 0
1 102 ARG QB 127 yes 80.0 77.4 0.532 0.687 0.156 2 0 no 1.000 0 4
1 103 ASN QB 15 yes 85.0 83.1 0.879 1.057 0.178 7 0 yes 1.234 1 5
1 104 GLU QB 126 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 70 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.056 0 0
1 106 ILE QG 125 no 85.0 37.2 0.001 0.002 0.001 2 0 no 0.129 0 0
1 108 ASP QB 69 no 60.0 40.8 0.004 0.009 0.005 4 0 no 0.216 0 0
1 109 VAL QG 10 no 55.0 24.6 0.186 0.755 0.570 8 4 yes 1.756 4 9
1 110 ILE QG 124 yes 85.0 69.7 0.369 0.529 0.160 2 0 no 0.967 0 4
1 112 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 ARG QB 122 yes 95.0 93.2 0.941 1.010 0.069 2 0 yes 1.067 1 1
1 116 ARG QG 121 no 95.0 100.0 0.301 0.301 0.000 2 0 no 0.000 0 0
1 117 VAL QG 4 no 100.0 100.0 9.617 9.617 0.001 10 0 no 0.054 0 0
1 118 GLY QA 27 yes 100.0 99.9 0.121 0.121 0.000 6 0 no 0.033 0 0
1 119 ILE QG 159 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 120 ARG QB 68 yes 100.0 100.0 0.192 0.192 0.000 4 0 no 0.016 0 0
1 120 ARG QG 158 no 30.0 5.4 0.003 0.058 0.055 1 0 yes 1.046 1 1
1 121 VAL QG 67 no 35.0 41.2 0.088 0.215 0.126 4 0 yes 1.142 2 2
1 122 PRO QG 66 no 20.0 86.1 0.069 0.081 0.011 4 0 no 0.748 0 3
1 123 ASP QB 26 no 100.0 100.0 0.007 0.007 0.000 6 0 no 0.215 0 0
1 124 ASP QB 36 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 125 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 GLU QG 120 no 15.0 92.6 0.003 0.004 0.000 2 0 no 0.074 0 0
1 126 ILE QG 91 no 60.0 65.3 0.437 0.669 0.232 3 0 no 0.985 0 8
1 127 CYS QB 64 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ARG QB 63 no 40.0 25.4 0.021 0.082 0.061 4 0 no 0.425 0 0
1 133 ARG QB 62 no 55.0 68.3 0.036 0.053 0.017 4 0 no 0.419 0 0
1 134 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 PRO QB 90 no 65.0 67.8 0.187 0.276 0.089 3 0 no 0.926 0 9
1 136 VAL QG 14 no 90.0 99.6 6.203 6.225 0.022 7 0 no 0.545 0 1
1 142 ASN QB 61 no 95.0 78.7 0.006 0.007 0.002 4 0 no 0.205 0 0
1 143 ILE QG 60 no 30.0 66.0 0.020 0.030 0.010 4 0 no 0.317 0 0
1 144 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 150 PRO QB 115 no 100.0 99.5 0.034 0.034 0.000 2 0 no 0.239 0 0
1 151 ARG QB 25 no 85.0 91.0 0.070 0.077 0.007 6 0 no 0.386 0 0
1 152 LEU QB 59 no 40.0 99.8 0.009 0.009 0.000 4 0 no 0.018 0 0
1 152 LEU QD 1 no 95.0 98.6 3.621 3.673 0.052 15 4 no 0.836 0 2
1 153 GLU QB 58 no 95.0 99.9 0.075 0.075 0.000 4 0 no 0.641 0 1
1 153 GLU QG 157 no 65.0 82.1 0.437 0.532 0.095 1 0 yes 1.391 5 8
1 154 GLU QB 57 yes 100.0 100.0 0.184 0.184 0.000 4 0 no 0.000 0 0
1 155 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 156 VAL QG 113 no 70.0 41.5 0.087 0.209 0.122 2 0 no 0.652 0 6
1 157 ARG QB 89 no 60.0 46.9 0.262 0.559 0.297 3 0 no 0.793 0 12
1 157 ARG QG 56 no 60.0 52.0 0.048 0.092 0.044 4 0 no 0.516 0 3
1 158 ASP QB 156 no 100.0 100.0 0.099 0.099 0.000 1 0 no 0.587 0 4
1 159 LEU QB 13 no 80.0 79.4 0.612 0.771 0.159 7 0 no 0.932 0 4
1 159 LEU QD 24 yes 75.0 60.3 1.061 1.759 0.697 6 0 yes 1.633 4 8
1 160 ASP QB 35 no 30.0 78.7 0.004 0.004 0.001 5 0 no 0.124 0 0
1 162 VAL QG 88 no 70.0 45.3 1.081 2.388 1.307 3 0 yes 2.005 10 12
1 163 ASP QB 55 no 50.0 29.6 0.049 0.165 0.116 4 0 no 0.842 0 6
1 164 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 164 LEU QD 155 no 75.0 66.6 0.317 0.476 0.159 1 0 yes 1.014 1 4
1 165 VAL QG 112 no 70.0 97.2 0.005 0.005 0.000 2 0 no 0.051 0 0
1 166 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 166 LEU QD 21 no 75.0 50.8 0.085 0.167 0.082 7 4 no 0.662 0 4
1 167 ASP QB 53 yes 85.0 84.4 0.229 0.271 0.042 4 0 no 0.535 0 3
1 169 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 170 ASP QB 51 no 35.0 88.5 0.012 0.013 0.002 4 0 no 0.121 0 0
1 171 CYS QB 154 no 95.0 41.4 0.001 0.003 0.002 1 0 no 0.176 0 0
1 172 LEU QD 111 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 179 VAL QG 110 no 100.0 100.0 0.014 0.014 0.000 2 0 no 0.156 0 0
1 180 ILE QG 50 yes 100.0 100.0 0.507 0.507 0.000 4 0 no 0.000 0 0
1 181 ASP QB 34 no 100.0 100.0 0.007 0.007 0.000 5 0 no 0.154 0 0
1 182 LEU QB 33 yes 80.0 87.4 0.317 0.363 0.046 5 0 no 0.773 0 1
1 182 LEU QD 23 no 75.0 49.3 0.751 1.524 0.773 6 0 yes 2.076 5 5
1 184 VAL QG 49 no 95.0 93.7 2.700 2.880 0.180 4 0 yes 1.689 1 2
1 185 ASN QB 109 no 100.0 97.2 0.003 0.003 0.000 2 0 no 0.138 0 0
1 188 ARG QB 32 no 10.0 32.3 0.003 0.008 0.005 5 0 no 0.096 0 0
1 188 ARG QG 153 no 70.0 63.7 0.413 0.648 0.235 1 0 yes 1.016 1 6
1 189 VAL QG 9 yes 95.0 94.6 0.800 0.845 0.046 8 4 no 0.880 0 1
1 190 LEU QB 48 yes 95.0 97.0 1.245 1.283 0.039 4 0 no 0.872 0 1
1 191 ARG QB 152 no 50.0 25.3 0.018 0.070 0.052 1 0 yes 1.024 1 1
1 193 GLY QA 47 no 40.0 100.0 0.019 0.019 0.000 4 0 no 0.000 0 0
1 194 LYS QB 108 no 10.0 7.3 0.001 0.010 0.009 2 0 no 0.274 0 0
1 194 LYS QG 107 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 201 LEU QB 106 no 50.0 53.7 0.033 0.061 0.028 2 0 no 0.368 0 0
1 201 LEU QD 151 no 70.0 52.4 0.035 0.066 0.032 1 0 no 0.648 0 3
1 202 LEU QB 46 no 25.0 72.2 0.007 0.009 0.003 4 0 no 0.180 0 0
1 202 LEU QD 86 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.162 0 0
1 203 ARG QB 45 no 55.0 32.6 0.006 0.017 0.012 4 0 no 0.278 0 0
1 204 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 206 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 207 ASP QB 44 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.259 0 0
1 208 VAL QG 105 no 65.0 73.6 1.036 1.407 0.371 2 0 yes 1.894 3 3
stop_
save_
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