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 |
|
|
398814 |
1ttd   |
4415 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ttd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 51.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 0.060
_Stereo_assign_list.Total_e_high_states 236.065
_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 DG Q2' 22 yes 100.0 100.0 6.444 6.444 0.000 5 0 no 0.001 0 0
1 1 DG Q2 64 yes 100.0 100.0 2.467 2.467 0.000 1 0 no 0.000 0 0
1 1 DG Q5' 48 no 100.0 99.9 0.115 0.115 0.000 2 0 no 0.011 0 0
1 2 DC Q2' 21 yes 100.0 100.0 5.411 5.411 0.000 5 0 no 0.009 0 0
1 2 DC Q4 63 yes 100.0 99.9 1.551 1.552 0.001 1 0 no 0.029 0 0
1 2 DC Q5' 44 no 100.0 100.0 4.039 4.040 0.001 4 0 no 0.026 0 0
1 3 DA Q2' 20 yes 100.0 100.0 5.925 5.925 0.000 5 0 no 0.005 0 0
1 3 DA Q5' 43 no 100.0 100.0 3.281 3.282 0.000 4 0 no 0.013 0 0
1 3 DA Q6 62 no 100.0 100.0 2.577 2.577 0.000 1 0 no 0.000 0 0
1 4 DC Q2' 19 yes 100.0 100.0 4.016 4.016 0.000 5 0 no 0.008 0 0
1 4 DC Q4 61 yes 100.0 100.0 2.656 2.656 0.000 1 0 no 0.000 0 0
1 4 DC Q5' 42 no 100.0 100.0 4.101 4.102 0.001 4 0 no 0.031 0 0
1 5 DG Q2' 18 yes 100.0 100.0 3.795 3.795 0.000 5 0 no 0.005 0 0
1 5 DG Q2 60 yes 100.0 100.0 2.978 2.978 0.000 1 0 no 0.000 0 0
1 5 DG Q5' 41 no 100.0 100.0 3.730 3.730 0.000 4 0 no 0.001 0 0
1 6 DA Q2' 17 yes 100.0 100.0 6.262 6.262 0.000 5 0 no 0.012 0 0
1 6 DA Q5' 40 no 100.0 100.0 3.872 3.874 0.001 4 0 no 0.038 0 0
1 6 DA Q6 59 no 100.0 100.0 1.491 1.491 0.000 1 0 no 0.000 0 0
1 7 DA Q2' 16 yes 100.0 100.0 7.246 7.246 0.000 5 0 no 0.014 0 0
1 7 DA Q5' 39 no 100.0 100.0 4.132 4.132 0.000 4 0 no 0.019 0 0
1 7 DA Q6 58 no 100.0 100.0 1.844 1.844 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 15 yes 100.0 99.9 1.791 1.793 0.002 5 0 no 0.030 0 0
1 8 DT Q5' 38 no 100.0 99.6 7.065 7.096 0.031 4 0 no 0.137 0 0
1 9 DT Q2' 1 yes 100.0 100.0 7.333 7.334 0.000 6 0 no 0.016 0 0
1 9 DT Q5' 37 no 100.0 99.9 3.427 3.430 0.002 4 0 no 0.038 0 0
1 10 DA Q2' 14 yes 100.0 100.0 5.738 5.738 0.000 5 0 no 0.002 0 0
1 10 DA Q5' 36 no 100.0 100.0 4.344 4.344 0.000 4 0 no 0.013 0 0
1 10 DA Q6 57 no 100.0 100.0 2.060 2.060 0.000 1 0 no 0.000 0 0
1 11 DA Q2' 13 yes 100.0 100.0 5.271 5.271 0.000 5 0 no 0.003 0 0
1 11 DA Q5' 35 no 100.0 100.0 3.889 3.890 0.000 4 0 no 0.017 0 0
1 11 DA Q6 56 no 100.0 100.0 2.398 2.398 0.000 1 0 no 0.000 0 0
1 12 DG Q2' 46 yes 100.0 100.0 3.264 3.264 0.000 3 0 no 0.001 0 0
1 12 DG Q5' 34 no 100.0 100.0 3.962 3.963 0.001 4 0 no 0.035 0 0
2 1 DC Q2' 12 yes 100.0 100.0 4.228 4.229 0.000 5 0 no 0.014 0 0
2 1 DC Q4 55 yes 100.0 100.0 1.822 1.822 0.000 1 0 no 0.000 0 0
2 1 DC Q5' 47 no 100.0 99.5 0.249 0.250 0.001 2 0 no 0.034 0 0
2 2 DT Q2' 11 yes 100.0 100.0 4.606 4.606 0.000 5 0 no 0.018 0 0
2 2 DT Q5' 33 no 100.0 100.0 4.125 4.125 0.000 4 0 no 0.021 0 0
2 3 DT Q2' 10 yes 100.0 100.0 3.790 3.791 0.002 5 0 no 0.034 0 0
2 3 DT Q5' 32 no 100.0 100.0 3.835 3.835 0.000 4 0 no 0.014 0 0
2 4 DA Q2' 9 yes 100.0 100.0 5.346 5.346 0.000 5 0 no 0.013 0 0
2 4 DA Q5' 31 no 100.0 100.0 3.785 3.785 0.000 4 0 no 0.005 0 0
2 4 DA Q6 54 no 100.0 100.0 1.715 1.715 0.000 1 0 no 0.000 0 0
2 5 DA Q2' 8 yes 100.0 100.0 6.894 6.894 0.000 5 0 no 0.001 0 0
2 5 DA Q5' 30 no 100.0 100.0 4.079 4.079 0.000 4 0 no 0.009 0 0
2 5 DA Q6 53 no 100.0 100.0 2.020 2.020 0.000 1 0 no 0.000 0 0
2 6 DT Q2' 7 yes 100.0 100.0 3.304 3.304 0.001 5 0 no 0.022 0 0
2 6 DT Q5' 29 no 100.0 100.0 4.176 4.177 0.001 4 0 no 0.029 0 0
2 7 DT Q2' 6 yes 100.0 99.9 1.824 1.825 0.001 5 0 no 0.025 0 0
2 7 DT Q5' 28 no 100.0 100.0 4.079 4.080 0.001 4 0 no 0.021 0 0
2 8 DC Q2' 5 yes 100.0 100.0 3.619 3.620 0.001 5 0 no 0.021 0 0
2 8 DC Q4 52 yes 100.0 100.0 2.436 2.436 0.000 1 0 no 0.000 0 0
2 8 DC Q5' 27 no 100.0 100.0 4.079 4.079 0.001 4 0 no 0.022 0 0
2 9 DG Q2' 4 yes 100.0 100.0 5.652 5.652 0.000 5 0 no 0.001 0 0
2 9 DG Q2 51 yes 100.0 100.0 2.553 2.553 0.000 1 0 no 0.000 0 0
2 9 DG Q5' 26 no 100.0 100.0 3.895 3.895 0.000 4 0 no 0.013 0 0
2 10 DT Q2' 3 yes 100.0 100.0 4.183 4.183 0.000 5 0 no 0.009 0 0
2 10 DT Q5' 25 no 100.0 100.0 3.807 3.807 0.000 4 0 no 0.019 0 0
2 11 DG Q2' 2 yes 100.0 99.8 2.776 2.781 0.005 5 0 no 0.051 0 0
2 11 DG Q2 50 yes 100.0 100.0 2.900 2.901 0.001 1 0 no 0.026 0 0
2 11 DG Q5' 24 no 100.0 100.0 4.012 4.012 0.000 4 0 no 0.012 0 0
2 12 DC Q2' 45 yes 100.0 100.0 2.106 2.106 0.000 3 0 no 0.015 0 0
2 12 DC Q4 49 yes 100.0 100.0 1.636 1.636 0.000 1 0 no 0.000 0 0
2 12 DC Q5' 23 no 100.0 100.0 4.000 4.000 0.001 4 0 no 0.023 0 0
stop_
save_
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