Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436047 | 2k03 RC | 15635 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k03
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 172
_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 0.975
_Stereo_assign_list.Total_e_high_states 55.777
_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 11 CYS QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 22 no 75.0 21.9 0.003 0.012 0.009 10 2 no 0.152 0 0
1 15 PHE QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 32 no 95.0 99.5 0.484 0.486 0.002 8 1 no 0.141 0 0
1 17 GLU QB 90 no 5.0 92.9 0.076 0.082 0.006 5 0 no 0.234 0 0
1 17 GLU QG 134 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.142 0 0
1 18 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 22 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ARG QG 168 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.064 0 0
1 24 ASN QB 6 no 100.0 97.1 0.033 0.034 0.001 14 1 no 0.136 0 0
1 25 VAL QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LYS QB 68 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 27 HIS QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 67 no 100.0 99.9 1.058 1.059 0.001 6 0 no 0.084 0 0
1 28 LEU QD 8 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.121 0 0
1 29 LYS QD 28 no 95.0 64.0 0.015 0.023 0.008 9 1 no 0.149 0 0
1 29 LYS QE 130 no 100.0 0.0 0.000 0.025 0.025 4 0 no 0.246 0 0
1 29 LYS QG 31 no 90.0 97.5 0.801 0.822 0.021 8 1 no 0.233 0 0
1 31 LEU QD 21 no 0.0 0.0 0.000 0.006 0.006 10 2 no 0.154 0 0
1 36 CYS QB 46 no 5.0 7.9 0.000 0.004 0.004 7 2 no 0.109 0 0
1 38 CYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
1 39 GLN QE 73 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.124 0 0
1 41 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 44 LEU QB 42 no 100.0 98.5 1.059 1.074 0.016 7 0 no 0.200 0 0
1 44 LEU QD 65 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.218 0 0
1 45 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QD 44 no 100.0 99.0 1.347 1.361 0.014 7 1 no 0.185 0 0
1 45 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 48 ASN QB 82 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 48 ASN QD 81 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.064 0 0
1 49 ARG QD 64 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.208 0 0
1 49 ARG QG 167 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.201 0 0
1 50 GLN QB 128 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 51 VAL QG 16 no 100.0 99.4 1.502 1.511 0.009 10 0 no 0.172 0 0
1 52 CYS QB 92 no 10.0 96.7 0.012 0.013 0.000 5 1 no 0.091 0 0
1 53 ILE QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASP QB 14 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.091 0 0
1 55 PRO QB 94 no 15.0 73.9 0.012 0.016 0.004 5 2 no 0.121 0 0
1 55 PRO QG 89 no 100.0 99.8 5.521 5.535 0.013 5 0 no 0.210 0 0
1 56 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 LYS QG 166 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.189 0 0
1 57 LEU QB 13 no 95.0 97.4 0.015 0.016 0.000 12 4 no 0.215 0 0
1 57 LEU QD 2 no 100.0 100.0 2.292 2.293 0.000 30 10 no 0.084 0 0
1 58 LYS QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LYS QG 172 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.127 0 0
1 59 TRP QB 88 no 65.0 28.6 0.000 0.001 0.001 5 0 no 0.065 0 0
1 60 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 61 GLN QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLN QE 4 no 90.0 96.0 0.392 0.409 0.016 18 6 no 0.141 0 0
1 62 GLU QB 63 no 40.0 79.1 0.059 0.075 0.016 6 0 no 0.228 0 0
1 62 GLU QG 20 no 80.0 93.6 0.336 0.359 0.023 10 2 no 0.249 0 0
1 63 TYR QB 62 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 64 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LEU QD 10 no 100.0 100.0 9.727 9.730 0.003 12 2 no 0.075 0 0
1 65 GLU QB 61 no 80.0 97.0 0.096 0.099 0.003 6 0 no 0.092 0 0
1 65 GLU QG 40 no 30.0 96.3 0.084 0.087 0.003 7 0 no 0.165 0 0
1 66 LYS QB 60 no 100.0 49.4 0.063 0.128 0.065 6 0 no 0.240 0 0
1 66 LYS QG 26 no 90.0 99.9 0.983 0.984 0.001 9 0 no 0.071 0 0
1 67 CYS QB 87 no 95.0 97.8 0.282 0.289 0.006 5 0 no 0.126 0 0
1 68 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 68 LEU QD 34 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.116 0 0
1 69 ASN QB 36 no 100.0 0.0 0.000 0.005 0.005 8 4 no 0.098 0 0
1 69 ASN QD 80 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.142 0 0
1 70 LYS QB 124 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.184 0 0
2 4 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
2 6 ILE QG 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.153 0 0
2 7 SER QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 8 ILE QG 122 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.092 0 0
2 9 TYR QB 121 no 85.0 82.3 0.086 0.105 0.018 4 0 no 0.254 0 0
2 12 ASP QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 TYR QB 59 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
2 16 GLU QB 120 no 50.0 98.7 0.636 0.644 0.008 4 0 no 0.267 0 0
2 17 GLU QB 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.105 0 0
2 22 ASP QB 142 no 0.0 0.0 0.000 0.031 0.031 4 4 no 0.237 0 0
2 24 ASP QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 SER QB 141 no 100.0 0.0 0.000 0.031 0.031 4 4 no 0.237 0 0
2 26 MET QB 140 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.029 0 0
2 26 MET QG 79 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.029 0 0
2 27 LYS QB 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
2 29 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 PRO QD 158 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.200 0 0
2 31 PHE QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
2 32 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 GLU QB 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
2 34 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
2 40 LYS QB 157 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.173 0 0
3 11 CYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 12 PRO QB 19 no 80.0 37.2 0.005 0.012 0.008 10 2 no 0.130 0 0
3 15 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 16 PHE QB 30 no 95.0 99.7 0.597 0.599 0.002 8 1 no 0.138 0 0
3 17 GLU QB 86 no 100.0 100.0 0.008 0.008 0.000 5 0 no 0.252 0 0
3 17 GLU QG 114 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.181 0 0
3 18 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.071 0 0
3 22 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 22 ARG QG 154 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
3 24 ASN QB 5 no 100.0 90.6 0.032 0.035 0.003 14 1 no 0.176 0 0
3 25 VAL QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 26 LYS QB 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
3 27 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 28 LEU QB 56 no 100.0 100.0 0.993 0.993 0.000 6 0 no 0.056 0 0
3 28 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.090 0 0
3 29 LYS QD 27 no 90.0 57.4 0.012 0.020 0.009 9 1 no 0.191 0 0
3 29 LYS QE 110 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.234 0 0
3 29 LYS QG 29 no 95.0 98.3 1.011 1.029 0.017 8 1 no 0.232 0 0
3 31 LEU QD 18 no 100.0 0.0 0.000 0.016 0.016 10 2 no 0.227 0 0
3 36 CYS QB 45 no 95.0 4.3 0.000 0.009 0.008 7 2 no 0.196 0 0
3 38 CYS QB 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.023 0 0
3 39 GLN QE 70 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.196 0 0
3 41 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
3 44 LEU QB 39 no 100.0 99.0 1.122 1.134 0.011 7 0 no 0.171 0 0
3 44 LEU QD 54 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.177 0 0
3 45 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
3 45 LYS QD 43 no 100.0 98.9 1.405 1.421 0.016 7 1 no 0.163 0 0
3 45 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
3 48 ASN QB 78 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.052 0 0
3 48 ASN QD 77 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.076 0 0
3 49 ARG QD 53 no 0.0 0.0 0.000 0.011 0.011 6 0 no 0.178 0 0
3 49 ARG QG 153 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.184 0 0
3 50 GLN QB 108 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
3 51 VAL QG 15 no 100.0 99.4 1.762 1.773 0.011 10 0 no 0.188 0 0
3 52 CYS QB 91 no 10.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
3 53 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 54 ASP QB 12 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.155 0 0
3 55 PRO QB 93 no 90.0 66.5 0.003 0.004 0.001 5 2 no 0.119 0 0
3 55 PRO QG 85 no 100.0 99.7 5.513 5.529 0.016 5 0 no 0.181 0 0
3 56 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
3 56 LYS QG 152 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.194 0 0
3 57 LEU QB 11 no 95.0 98.7 0.028 0.029 0.000 12 4 no 0.373 0 0
3 57 LEU QD 1 no 100.0 99.9 2.230 2.231 0.001 30 10 no 0.103 0 0
3 58 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 58 LYS QG 171 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.103 0 0
3 59 TRP QB 84 no 65.0 18.8 0.000 0.001 0.001 5 0 no 0.090 0 0
3 60 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
3 61 GLN QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 61 GLN QE 3 no 100.0 96.8 0.536 0.554 0.018 18 6 no 0.149 0 0
3 62 GLU QB 52 no 40.0 84.8 0.063 0.075 0.011 6 0 no 0.216 0 0
3 62 GLU QG 17 no 90.0 93.1 0.370 0.398 0.028 10 2 no 0.275 0 0
3 63 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
3 64 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
3 64 LEU QD 9 no 100.0 100.0 9.940 9.942 0.002 12 2 no 0.074 0 0
3 65 GLU QB 50 no 70.0 97.0 0.067 0.069 0.002 6 0 no 0.080 0 0
3 65 GLU QG 37 no 50.0 94.4 0.141 0.149 0.008 7 0 no 0.189 0 0
3 66 LYS QB 49 no 100.0 49.9 0.061 0.122 0.061 6 0 no 0.232 0 0
3 66 LYS QG 25 no 85.0 99.9 1.006 1.006 0.001 9 0 no 0.075 0 0
3 67 CYS QB 83 no 85.0 97.2 0.181 0.187 0.005 5 0 no 0.126 0 0
3 68 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.020 0 0
3 68 LEU QD 33 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.157 0 0
3 69 ASN QB 35 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.128 0 0
3 69 ASN QD 76 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.167 0 0
3 70 LYS QB 104 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.182 0 0
4 4 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 6 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
4 7 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 8 ILE QG 102 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.096 0 0
4 9 TYR QB 101 no 75.0 83.4 0.070 0.084 0.014 4 0 no 0.241 0 0
4 12 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 14 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.060 0 0
4 16 GLU QB 100 no 50.0 98.2 0.671 0.683 0.012 4 0 no 0.301 0 0
4 17 GLU QB 99 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
4 22 ASP QB 139 no 100.0 0.0 0.000 0.032 0.032 4 4 no 0.246 0 0
4 24 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 25 SER QB 138 no 100.0 0.0 0.000 0.032 0.032 4 4 no 0.246 0 0
4 26 MET QB 137 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.024 0 0
4 26 MET QG 75 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.024 0 0
4 27 LYS QB 47 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
4 29 PRO QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 29 PRO QD 144 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.203 0 0
4 31 PHE QB 98 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.230 0 0
4 32 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
4 33 GLU QB 96 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.092 0 0
4 34 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
4 40 LYS QB 143 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.161 0 0
stop_
save_