Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
533998 | 2kw5 RC | 16806 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kw5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.483
_Stereo_assign_list.Total_e_high_states 493.487
_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 21 LEU QD 16 no 100.0 99.8 13.415 13.436 0.021 25 13 no 0.251 0 0
1 22 VAL QG 38 no 100.0 100.0 1.286 1.286 0.000 6 0 no 0.000 0 0
1 24 VAL QG 11 no 100.0 99.9 17.846 17.859 0.013 28 12 no 0.161 0 0
1 34 LEU QD 3 no 100.0 99.9 23.598 23.625 0.027 31 12 no 0.239 0 0
1 36 LEU QD 10 no 100.0 100.0 23.633 23.642 0.009 29 19 no 0.206 0 0
1 47 LEU QD 9 no 100.0 99.9 14.326 14.333 0.007 30 16 no 0.121 0 0
1 50 LEU QD 31 no 100.0 99.7 8.019 8.041 0.022 14 4 no 0.226 0 0
1 54 VAL QG 15 no 100.0 99.8 17.280 17.314 0.033 25 7 no 0.226 0 0
1 57 VAL QG 2 no 100.0 99.5 17.590 17.682 0.092 33 16 no 0.371 0 0
1 62 VAL QG 33 no 100.0 99.5 3.538 3.557 0.019 12 0 no 0.171 0 0
1 64 LEU QD 18 no 100.0 99.9 4.138 4.144 0.006 23 4 no 0.118 0 0
1 70 LEU QD 39 no 100.0 99.7 6.246 6.264 0.018 5 0 no 0.225 0 0
1 76 VAL QG 22 no 100.0 99.9 17.613 17.631 0.019 20 0 no 0.245 0 0
1 81 VAL QG 13 no 100.0 99.8 24.146 24.205 0.059 27 13 no 0.430 0 0
1 85 LEU QD 12 no 100.0 99.9 27.651 27.680 0.029 28 18 no 0.205 0 0
1 91 VAL QG 32 no 100.0 99.7 14.039 14.084 0.045 13 1 no 0.280 0 0
1 99 VAL QG 7 no 100.0 99.9 14.751 14.765 0.014 30 11 no 0.196 0 0
1 105 LEU QD 24 no 100.0 99.8 13.596 13.617 0.021 20 11 no 0.366 0 0
1 109 LEU QD 27 no 100.0 99.9 4.890 4.897 0.007 18 7 no 0.226 0 0
1 113 LEU QD 17 no 100.0 99.9 9.609 9.621 0.012 25 14 no 0.187 0 0
1 117 VAL QG 5 no 100.0 99.1 18.889 19.058 0.169 31 15 no 0.366 0 0
1 121 LEU QD 26 no 100.0 99.4 7.296 7.343 0.047 18 7 no 0.346 0 0
1 126 VAL QG 1 no 100.0 99.9 21.641 21.657 0.015 33 15 no 0.239 0 0
1 129 LEU QD 23 no 100.0 99.9 9.400 9.405 0.005 20 11 no 0.165 0 0
1 137 LEU QD 19 no 100.0 87.2 14.206 16.283 2.077 23 7 yes 1.775 15 18
1 147 LEU QD 25 no 100.0 95.4 18.302 19.179 0.877 18 7 yes 2.199 4 5
1 149 LEU QD 37 no 100.0 99.4 3.175 3.192 0.018 7 0 no 0.312 0 0
1 150 LEU QD 20 no 100.0 93.0 3.723 4.004 0.281 22 6 no 0.559 0 1
1 153 LEU QD 28 no 100.0 99.1 16.611 16.761 0.150 17 5 yes 1.394 1 1
1 156 LEU QD 21 no 100.0 99.9 10.158 10.171 0.013 21 8 no 0.313 0 0
1 160 LEU QD 14 no 100.0 99.9 9.562 9.577 0.014 26 12 no 0.313 0 0
1 163 LEU QD 8 no 100.0 99.0 21.467 21.683 0.215 30 13 no 0.447 0 0
1 166 LEU QD 30 no 100.0 99.8 6.646 6.662 0.016 15 6 no 0.200 0 0
1 171 LEU QD 34 no 100.0 99.9 5.514 5.519 0.005 9 1 no 0.107 0 0
1 175 LEU QD 36 no 100.0 97.5 0.873 0.895 0.023 8 2 no 0.330 0 0
1 187 LEU QD 29 no 100.0 99.9 9.019 9.030 0.011 16 3 no 0.209 0 0
1 190 LEU QD 6 no 100.0 99.5 11.001 11.052 0.051 30 9 no 0.227 0 0
1 191 LEU QD 4 no 100.0 100.0 18.456 18.459 0.003 31 13 no 0.119 0 0
1 195 LEU QD 35 no 100.0 99.7 5.855 5.873 0.018 9 2 no 0.233 0 0
stop_
save_