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 |
|
|
538483 |
2lrn   |
18387 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 177
_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 0.447
_Stereo_assign_list.Total_e_high_states 49.683
_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 3 LEU QB 150 no 30.0 100.0 0.046 0.046 0.000 5 1 no 0.017 0 0
1 6 GLY QA 129 no 100.0 100.0 0.001 0.001 0.000 7 5 no 0.085 0 0
1 7 SER QB 89 no 95.0 49.9 0.000 0.000 0.000 9 1 no 0.035 0 0
1 8 VAL QG 84 no 95.0 99.8 1.464 1.467 0.003 10 4 no 0.126 0 0
1 10 PRO QB 116 no 40.0 95.1 0.045 0.048 0.002 8 4 no 0.111 0 0
1 10 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.034 0 0
1 10 PRO QG 104 no 20.0 90.1 0.004 0.005 0.000 9 6 no 0.090 0 0
1 12 ILE QG 112 no 50.0 99.9 0.005 0.005 0.000 8 2 no 0.012 0 0
1 14 GLY QA 19 no 100.0 99.8 0.009 0.009 0.000 17 4 no 0.238 0 0
1 15 ILE QG 63 no 95.0 99.5 0.442 0.444 0.002 12 5 no 0.113 0 0
1 16 ASP QB 38 no 100.0 98.1 0.200 0.204 0.004 14 4 no 0.127 0 0
1 17 LEU QB 137 no 70.0 98.6 0.032 0.033 0.000 6 0 no 0.059 0 0
1 18 LYS QB 115 no 100.0 99.6 0.001 0.001 0.000 8 4 no 0.071 0 0
1 18 LYS QG 109 no 95.0 35.9 0.005 0.013 0.008 8 0 no 0.194 0 0
1 19 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 ASN QB 96 no 100.0 100.0 1.861 1.862 0.000 9 3 no 0.054 0 0
1 20 ASN QD 52 no 60.0 89.5 0.048 0.054 0.006 13 7 no 0.168 0 0
1 21 SER QB 163 no 90.0 99.9 0.885 0.886 0.001 3 0 no 0.086 0 0
1 22 VAL QG 1 no 80.0 99.8 0.980 0.982 0.002 38 13 no 0.151 0 0
1 23 SER QB 25 no 100.0 99.9 3.904 3.907 0.004 16 4 no 0.105 0 0
1 24 LEU QB 29 no 55.0 99.2 0.072 0.072 0.001 15 1 no 0.101 0 0
1 25 ASN QB 28 no 35.0 96.0 0.118 0.123 0.005 16 9 no 0.177 0 0
1 25 ASN QD 158 no 35.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 26 ASP QB 79 no 85.0 96.9 0.668 0.690 0.022 10 2 no 0.293 0 0
1 27 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.056 0 0
1 28 LYS QB 108 no 65.0 94.4 0.288 0.305 0.017 8 0 no 0.245 0 0
1 28 LYS QG 34 no 100.0 99.6 2.138 2.146 0.008 15 5 no 0.202 0 0
1 29 GLY QA 127 no 100.0 100.0 0.001 0.001 0.000 7 4 no 0.080 0 0
1 30 LYS QB 125 no 100.0 100.0 2.758 2.758 0.000 7 2 no 0.027 0 0
1 30 LYS QD 69 no 95.0 99.7 1.076 1.080 0.003 11 0 no 0.107 0 0
1 30 LYS QG 39 no 90.0 99.8 1.641 1.644 0.004 14 5 no 0.125 0 0
1 31 TYR QB 27 no 100.0 99.8 2.447 2.453 0.006 16 5 no 0.160 0 0
1 32 VAL QG 7 no 25.0 89.0 0.005 0.005 0.001 30 12 no 0.076 0 0
1 33 LEU QB 9 no 30.0 98.5 0.053 0.054 0.001 26 3 no 0.040 0 0
1 34 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 37 13 no 0.000 0 0
1 35 ASP QB 14 no 45.0 96.2 0.102 0.106 0.004 21 5 no 0.124 0 0
1 36 PHE QB 46 no 20.0 97.1 0.005 0.006 0.000 13 2 no 0.040 0 0
1 37 TRP QB 123 no 100.0 100.0 0.006 0.006 0.000 7 0 no 0.119 0 0
1 38 PHE QB 43 no 85.0 98.7 0.310 0.314 0.004 13 0 no 0.118 0 0
1 40 GLY QA 136 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 CYS QB 142 no 35.0 99.9 0.338 0.338 0.000 6 3 no 0.042 0 0
1 42 SER QB 128 no 10.0 90.7 0.005 0.006 0.001 7 5 no 0.069 0 0
1 43 TRP QB 99 no 35.0 99.8 0.025 0.025 0.000 9 4 no 0.029 0 0
1 44 CYS QB 81 no 25.0 99.8 0.026 0.026 0.000 10 3 no 0.020 0 0
1 45 ARG QB 75 no 85.0 100.0 0.501 0.501 0.000 11 4 no 0.041 0 0
1 45 ARG QD 33 no 55.0 78.8 0.027 0.035 0.007 15 4 no 0.179 0 0
1 46 LYS QB 92 no 100.0 100.0 0.008 0.008 0.000 9 2 no 0.186 0 0
1 46 LYS QD 11 no 75.0 96.0 0.171 0.179 0.007 23 8 no 0.204 0 0
1 46 LYS QG 124 no 95.0 95.5 0.012 0.012 0.001 7 2 no 0.088 0 0
1 47 GLU QB 122 no 100.0 99.8 0.347 0.347 0.001 7 0 no 0.099 0 0
1 47 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 49 PRO QB 103 no 5.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 49 PRO QD 16 no 100.0 36.5 0.001 0.002 0.001 20 5 no 0.074 0 0
1 49 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 LEU QB 36 no 85.0 99.6 0.114 0.115 0.000 14 0 no 0.083 0 0
1 52 LEU QB 54 no 35.0 4.1 0.000 0.004 0.004 12 0 no 0.140 0 0
1 53 LYS QB 61 no 100.0 100.0 0.002 0.002 0.000 12 4 no 0.109 0 0
1 53 LYS QD 102 no 40.0 99.7 0.104 0.105 0.000 9 5 no 0.069 0 0
1 53 LYS QE 141 no 100.0 89.1 0.004 0.005 0.001 6 3 no 0.203 0 0
1 53 LYS QG 72 no 30.0 86.0 0.034 0.039 0.005 11 2 no 0.203 0 0
1 55 TYR QB 55 no 85.0 100.0 0.014 0.014 0.000 12 1 no 0.000 0 0
1 56 ASN QB 74 no 85.0 3.6 0.000 0.013 0.013 11 4 no 0.264 0 0
1 56 ASN QD 98 no 90.0 99.7 0.374 0.375 0.001 9 4 no 0.069 0 0
1 58 PHE QB 47 no 100.0 100.0 0.001 0.001 0.000 13 3 no 0.100 0 0
1 59 LYS QB 60 no 100.0 100.0 0.046 0.046 0.000 12 4 no 0.000 0 0
1 59 LYS QD 83 no 20.0 97.6 0.073 0.074 0.002 10 4 no 0.116 0 0
1 59 LYS QG 68 no 70.0 93.1 0.113 0.122 0.008 11 0 no 0.351 0 0
1 60 ASP QB 157 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LYS QB 62 no 85.0 100.0 0.233 0.233 0.000 12 5 no 0.000 0 0
1 61 LYS QD 50 no 95.0 78.5 0.004 0.005 0.001 13 6 no 0.200 0 0
1 61 LYS QE 173 no 15.0 99.4 0.016 0.016 0.000 2 0 no 0.032 0 0
1 61 LYS QG 56 no 65.0 98.8 0.307 0.311 0.004 12 2 no 0.252 0 0
1 62 GLY QA 76 no 100.0 99.8 1.642 1.645 0.003 11 6 no 0.125 0 0
1 65 ILE QG 23 no 100.0 100.0 0.121 0.121 0.000 16 3 no 0.017 0 0
1 66 TYR QB 26 no 100.0 100.0 0.000 0.000 0.000 16 5 no 0.022 0 0
1 67 GLY QA 15 no 100.0 100.0 0.002 0.002 0.000 20 5 no 0.124 0 0
1 68 VAL QG 3 no 30.0 62.9 0.027 0.043 0.016 36 13 no 0.508 0 1
1 69 SER QB 135 no 75.0 99.1 0.738 0.745 0.007 6 0 no 0.174 0 0
1 71 ASP QB 107 no 95.0 99.7 0.562 0.564 0.002 8 0 no 0.121 0 0
1 72 ARG QB 121 no 70.0 27.1 0.000 0.002 0.001 7 0 no 0.125 0 0
1 72 ARG QG 162 no 60.0 98.8 0.151 0.153 0.002 3 0 no 0.110 0 0
1 73 ARG QB 166 no 55.0 99.8 0.292 0.292 0.001 3 1 no 0.097 0 0
1 73 ARG QG 172 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 74 GLU QB 139 no 5.0 23.0 0.001 0.006 0.004 6 2 no 0.201 0 0
1 74 GLU QG 59 no 90.0 21.9 0.000 0.001 0.001 12 4 no 0.104 0 0
1 76 ASP QB 110 no 45.0 98.6 0.448 0.454 0.006 8 1 no 0.144 0 0
1 77 TRP QB 21 no 100.0 100.0 0.339 0.339 0.000 16 1 no 0.000 0 0
1 78 LYS QB 171 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 78 LYS QD 140 no 100.0 99.8 1.915 1.920 0.004 6 3 no 0.201 0 0
1 78 LYS QE 32 no 100.0 99.9 2.956 2.959 0.002 15 4 no 0.127 0 0
1 78 LYS QG 176 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.147 0 0
1 79 LYS QB 106 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.083 0 0
1 79 LYS QG 149 no 70.0 99.4 0.241 0.242 0.001 5 1 no 0.117 0 0
1 81 ILE QG 87 no 100.0 100.0 0.002 0.002 0.000 9 0 no 0.124 0 0
1 82 GLU QB 170 no 80.0 98.6 0.259 0.262 0.004 2 0 no 0.196 0 0
1 82 GLU QG 156 no 40.0 99.9 0.064 0.064 0.000 4 0 no 0.027 0 0
1 83 GLU QB 134 no 95.0 99.9 1.159 1.159 0.001 6 0 no 0.105 0 0
1 83 GLU QG 138 no 30.0 99.2 0.215 0.216 0.002 6 1 no 0.117 0 0
1 84 ASP QB 133 no 25.0 83.4 0.058 0.070 0.012 6 0 no 0.178 0 0
1 85 LYS QB 175 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LYS QD 132 no 20.0 57.7 0.016 0.027 0.011 6 0 no 0.173 0 0
1 86 SER QB 30 no 35.0 97.7 0.103 0.105 0.002 15 3 no 0.161 0 0
1 87 TYR QB 120 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 88 TRP QB 17 no 100.0 97.1 0.190 0.196 0.006 18 0 no 0.125 0 0
1 89 ASN QB 45 no 55.0 97.9 0.140 0.143 0.003 13 2 no 0.211 0 0
1 90 GLN QB 88 no 50.0 13.6 0.000 0.003 0.003 9 1 no 0.203 0 0
1 90 GLN QE 114 no 60.0 96.4 0.156 0.161 0.006 8 3 no 0.203 0 0
1 91 VAL QG 4 no 90.0 100.0 0.737 0.738 0.000 34 11 no 0.070 0 0
1 92 LEU QB 119 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 93 LEU QB 31 no 30.0 61.9 0.014 0.023 0.009 15 4 no 0.254 0 0
1 94 GLN QB 49 no 85.0 98.1 0.594 0.606 0.012 13 5 no 0.183 0 0
1 94 GLN QE 143 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 94 GLN QG 13 no 90.0 96.5 0.097 0.100 0.003 22 10 no 0.113 0 0
1 95 LYS QB 161 no 5.0 96.0 0.003 0.003 0.000 3 0 no 0.050 0 0
1 95 LYS QG 152 no 70.0 99.5 2.549 2.562 0.013 5 2 no 0.228 0 0
1 96 ASP QB 148 no 95.0 94.7 0.001 0.001 0.000 5 1 no 0.096 0 0
1 97 ASP QB 73 no 35.0 94.1 0.090 0.096 0.006 11 3 no 0.330 0 0
1 98 VAL QG 22 no 10.0 100.0 0.001 0.001 0.000 16 2 no 0.000 0 0
1 99 LYS QG 155 no 60.0 97.5 0.214 0.220 0.005 4 0 no 0.199 0 0
1 101 VAL QG 8 no 65.0 98.2 0.060 0.061 0.001 29 7 no 0.130 0 0
1 102 LEU QB 42 no 90.0 99.2 0.234 0.236 0.002 13 0 no 0.116 0 0
1 103 GLU QB 131 no 70.0 96.2 0.147 0.152 0.006 6 0 no 0.275 0 0
1 103 GLU QG 154 no 5.0 82.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 104 SER QB 53 no 25.0 86.2 0.031 0.036 0.005 13 10 no 0.111 0 0
1 105 TYR QB 91 no 15.0 100.0 0.016 0.016 0.000 9 2 no 0.007 0 0
1 106 CYS QB 153 no 25.0 81.8 0.008 0.010 0.002 4 0 no 0.141 0 0
1 107 ILE QG 151 no 15.0 89.2 0.003 0.003 0.000 5 2 no 0.060 0 0
1 108 VAL QG 147 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 109 GLY QA 165 no 5.0 94.7 0.001 0.001 0.000 3 1 no 0.030 0 0
1 110 PHE QB 160 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 PRO QB 101 no 100.0 100.0 0.000 0.000 0.000 9 5 no 0.062 0 0
1 111 PRO QD 86 no 30.0 93.3 0.011 0.012 0.001 10 7 no 0.071 0 0
1 111 PRO QG 159 no 15.0 100.0 0.013 0.013 0.000 3 0 no 0.005 0 0
1 112 HIS QB 111 no 10.0 84.6 0.004 0.005 0.001 8 2 no 0.092 0 0
1 113 ILE QG 78 no 35.0 97.2 0.151 0.155 0.004 10 1 no 0.117 0 0
1 114 ILE QG 18 no 95.0 83.1 0.000 0.000 0.000 17 4 no 0.032 0 0
1 115 LEU QB 80 no 60.0 100.0 0.051 0.051 0.000 10 3 no 0.000 0 0
1 116 VAL QG 24 no 20.0 9.6 0.000 0.005 0.004 16 4 no 0.135 0 0
1 117 ASP QB 64 no 25.0 97.7 0.035 0.036 0.001 12 6 no 0.056 0 0
1 118 PRO QB 100 no 100.0 99.6 0.627 0.630 0.003 9 5 no 0.088 0 0
1 118 PRO QD 12 no 65.0 98.4 0.099 0.100 0.002 22 8 no 0.067 0 0
1 118 PRO QG 118 no 65.0 100.0 0.510 0.510 0.000 7 0 no 0.039 0 0
1 119 GLU QB 35 no 85.0 96.4 0.089 0.092 0.003 15 7 no 0.137 0 0
1 120 GLY QA 113 no 100.0 100.0 0.004 0.004 0.000 8 3 no 0.135 0 0
1 121 LYS QB 20 no 95.0 99.8 0.314 0.314 0.001 17 7 no 0.064 0 0
1 121 LYS QD 85 no 45.0 92.7 0.031 0.033 0.002 10 7 no 0.107 0 0
1 121 LYS QE 177 no 65.0 99.2 0.354 0.357 0.003 1 1 no 0.126 0 0
1 121 LYS QG 48 no 85.0 99.5 0.284 0.286 0.001 13 4 no 0.120 0 0
1 122 ILE QG 44 no 100.0 99.9 0.472 0.473 0.001 13 1 no 0.044 0 0
1 123 VAL QG 10 no 40.0 97.1 0.067 0.069 0.002 26 6 no 0.098 0 0
1 125 LYS QG 95 no 75.0 99.8 0.754 0.756 0.002 9 3 no 0.109 0 0
1 126 GLU QB 167 no 10.0 99.9 0.036 0.036 0.000 3 2 no 0.027 0 0
1 126 GLU QG 164 no 75.0 99.8 0.737 0.739 0.002 3 1 no 0.109 0 0
1 127 LEU QB 37 no 85.0 97.9 0.188 0.192 0.004 14 1 no 0.138 0 0
1 128 ARG QB 126 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.003 0 0
1 128 ARG QD 97 no 25.0 85.5 0.022 0.025 0.004 9 4 no 0.258 0 0
1 128 ARG QG 145 no 20.0 71.8 0.004 0.006 0.002 5 0 no 0.118 0 0
1 129 GLY QA 105 no 85.0 94.4 0.084 0.089 0.005 8 0 no 0.184 0 0
1 130 ASP QB 94 no 95.0 98.4 0.437 0.444 0.007 9 3 no 0.154 0 0
1 131 ASP QB 67 no 70.0 97.8 0.185 0.190 0.004 11 0 no 0.142 0 0
1 132 LEU QB 90 no 95.0 25.6 0.000 0.001 0.000 9 2 no 0.056 0 0
1 133 TYR QB 70 no 100.0 99.6 0.051 0.051 0.000 11 1 no 0.064 0 0
1 134 ASN QB 169 no 30.0 99.8 0.190 0.191 0.000 2 0 no 0.044 0 0
1 134 ASN QD 93 no 35.0 98.4 0.356 0.362 0.006 9 3 no 0.183 0 0
1 136 VAL QG 6 no 100.0 0.0 0.000 0.006 0.006 31 5 no 0.258 0 0
1 137 GLU QB 130 no 5.0 53.9 0.005 0.009 0.004 6 0 no 0.283 0 0
1 137 GLU QG 65 no 20.0 38.8 0.005 0.013 0.008 12 8 no 0.127 0 0
1 138 LYS QB 58 no 35.0 80.2 0.058 0.072 0.014 12 4 no 0.438 0 0
1 138 LYS QE 40 no 75.0 99.8 0.899 0.901 0.002 14 8 no 0.088 0 0
1 138 LYS QG 82 no 5.0 66.1 0.001 0.001 0.000 10 4 no 0.055 0 0
1 139 PHE QB 41 no 100.0 100.0 0.000 0.000 0.000 13 0 no 0.022 0 0
1 140 VAL QG 5 no 75.0 100.0 0.576 0.576 0.000 34 12 no 0.000 0 0
1 141 ASN QB 66 no 20.0 98.3 0.086 0.087 0.002 12 9 no 0.103 0 0
1 141 ASN QD 117 no 100.0 88.7 0.052 0.059 0.007 8 8 no 0.127 0 0
1 142 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 144 LYS QD 174 no 35.0 97.5 0.266 0.273 0.007 1 0 no 0.326 0 0
1 145 GLU QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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