Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
566472 | 2mbj RC | 19402 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mbj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.089
_Stereo_assign_list.Total_e_high_states 52.140
_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 DT Q2' 11 no 100.0 98.8 1.939 1.963 0.024 13 2 no 0.266 0 0
1 1 DT Q5' 29 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.113 0 0
1 2 DT Q2' 5 no 100.0 96.0 1.955 2.037 0.082 15 4 no 0.838 0 1
1 2 DT Q5' 16 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.104 0 0
1 3 DA Q2' 8 no 100.0 89.6 1.565 1.746 0.181 14 0 no 0.567 0 4
1 4 DG Q2' 23 no 100.0 99.7 0.393 0.394 0.001 10 0 no 0.059 0 0
1 4 DG Q2 46 no 100.0 100.0 2.163 2.163 0.000 1 0 no 0.000 0 0
1 4 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 5 DG Q2' 10 no 100.0 98.2 0.324 0.330 0.006 13 0 no 0.091 0 0
1 5 DG Q2 45 no 100.0 100.0 1.866 1.866 0.000 1 0 no 0.014 0 0
1 6 DG Q2' 4 no 100.0 98.1 0.967 0.986 0.019 15 2 no 0.155 0 0
1 6 DG Q2 44 no 100.0 100.0 1.771 1.771 0.000 1 0 no 0.004 0 0
1 6 DG Q5' 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DT Q2' 18 no 100.0 100.0 0.423 0.423 0.000 11 0 no 0.005 0 0
1 7 DT Q5' 24 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.147 0 0
1 8 DT Q2' 2 no 100.0 97.8 2.741 2.803 0.062 16 0 no 0.451 0 0
1 8 DT Q5' 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 9 DA Q2' 9 no 100.0 97.3 2.086 2.145 0.059 13 0 no 0.701 0 1
1 9 DA Q5' 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 10 DG Q2' 22 no 100.0 99.5 0.381 0.383 0.002 10 0 no 0.056 0 0
1 10 DG Q2 43 no 100.0 100.0 2.220 2.221 0.000 1 0 no 0.033 0 0
1 11 DG Q2 42 no 100.0 100.0 1.549 1.549 0.000 1 0 no 0.006 0 0
1 12 DG Q2' 26 no 100.0 100.0 0.269 0.269 0.000 9 0 no 0.000 0 0
1 12 DG Q2 41 no 100.0 100.0 1.643 1.643 0.000 1 0 no 0.044 0 0
1 13 DT Q2' 28 no 100.0 100.0 0.595 0.595 0.000 6 0 no 0.000 0 0
1 14 DT Q2' 14 no 100.0 78.7 0.531 0.674 0.143 12 0 no 0.520 0 1
1 15 DA Q2' 7 no 100.0 99.8 0.835 0.836 0.001 14 0 no 0.066 0 0
1 15 DA Q5' 30 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.132 0 0
1 16 DG Q2' 21 no 100.0 99.6 0.373 0.375 0.001 10 0 no 0.046 0 0
1 16 DG Q2 40 no 100.0 100.0 2.215 2.215 0.000 1 0 no 0.000 0 0
1 17 DG Q2' 20 no 100.0 99.7 1.317 1.321 0.004 10 0 no 0.061 0 0
1 17 DG Q2 39 no 100.0 100.0 2.421 2.421 0.000 1 0 no 0.009 0 0
1 18 DG Q2' 6 no 100.0 99.6 1.781 1.789 0.007 14 0 no 0.174 0 0
1 18 DG Q2 38 no 100.0 100.0 1.765 1.765 0.000 1 0 no 0.036 0 0
1 19 DT Q2' 19 no 100.0 99.9 3.531 3.536 0.005 10 0 no 0.149 0 0
1 20 DT Q2' 3 no 100.0 99.9 1.633 1.634 0.002 16 4 no 0.084 0 0
1 21 DA Q2' 13 no 100.0 95.2 1.643 1.725 0.082 12 0 no 0.347 0 0
1 21 DA Q5' 15 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.084 0 0
1 23 DG Q2 37 no 100.0 100.0 1.766 1.766 0.000 1 0 no 0.002 0 0
1 24 DG Q2' 17 no 100.0 99.8 0.700 0.701 0.001 11 0 no 0.044 0 0
1 24 DG Q2 36 no 100.0 100.0 1.168 1.169 0.000 1 0 no 0.029 0 0
1 25 DT Q2' 1 no 100.0 91.4 3.227 3.529 0.302 16 0 yes 0.673 0 6
1 26 DT Q2' 12 no 100.0 89.8 0.506 0.564 0.058 12 0 no 0.536 0 1
1 26 DT Q5' 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.062 0 0
1 27 DA Q2' 25 no 100.0 98.0 0.789 0.805 0.016 9 0 no 0.129 0 0
1 27 DA Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_