NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368914 |
1b0s   |
4392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1b0s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 25.0
_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 0.329
_Stereo_assign_list.Total_e_high_states 96.693
_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' 38 no 100.0 100.0 0.458 0.458 0.000 30 12 no 0.000 0 0
1 1 DG Q2 56 yes 100.0 100.0 1.451 1.451 0.000 1 0 no 0.000 0 0
1 1 DG Q5' 40 no 100.0 100.0 0.163 0.163 0.000 24 10 no 0.000 0 0
1 2 DA Q2' 20 no 100.0 100.0 2.873 2.873 0.000 49 19 no 0.000 0 0
1 2 DA Q5' 32 no 100.0 100.0 1.258 1.258 0.000 38 17 no 0.000 0 0
1 2 DA Q6 55 yes 100.0 100.0 1.772 1.772 0.000 1 0 no 0.000 0 0
1 3 DA Q2' 5 no 100.0 100.0 4.297 4.297 0.000 52 19 no 0.000 0 0
1 3 DA Q5' 24 no 100.0 100.0 1.457 1.457 0.000 44 18 no 0.000 0 0
1 3 DA Q6 54 yes 100.0 99.7 0.133 0.133 0.000 1 0 no 0.020 0 0
1 4 DC Q2' 18 no 100.0 100.0 4.354 4.354 0.000 50 18 no 0.000 0 0
1 4 DC Q4 53 yes 100.0 100.0 1.770 1.770 0.000 1 0 no 0.000 0 0
1 4 DC Q5' 2 no 100.0 100.0 1.709 1.709 0.000 57 21 no 0.000 0 0
1 5 DC Q2' 13 no 100.0 100.0 2.172 2.172 0.000 51 22 no 0.000 0 0
1 5 DC Q4 52 yes 100.0 100.0 1.926 1.926 0.000 1 0 no 0.000 0 0
1 5 DC Q5' 26 no 100.0 100.0 0.830 0.830 0.000 42 16 no 0.000 0 0
1 6 DG Q2' 3 no 100.0 100.0 1.639 1.639 0.000 53 20 no 0.000 0 0
1 6 DG Q2 51 yes 100.0 100.0 2.080 2.080 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 27 no 100.0 100.0 0.087 0.087 0.000 42 20 no 0.000 0 0
1 7 DG Q2' 7 no 100.0 99.8 4.435 4.443 0.008 52 22 no 0.089 0 0
1 7 DG Q2 50 yes 100.0 100.0 1.781 1.781 0.000 1 0 no 0.000 0 0
1 7 DG Q5' 28 no 100.0 100.0 2.389 2.389 0.000 41 16 no 0.000 0 0
1 8 DT Q2' 15 no 100.0 95.1 2.926 3.077 0.151 50 17 no 0.388 0 0
1 8 DT Q5' 22 no 100.0 100.0 1.526 1.526 0.000 49 22 no 0.000 0 0
1 9 DT Q2' 8 no 100.0 99.4 1.371 1.380 0.009 51 18 no 0.078 0 0
1 9 DT Q5' 11 no 100.0 100.0 1.649 1.649 0.000 51 21 no 0.000 0 0
1 10 DC Q2' 35 no 100.0 100.0 0.949 0.949 0.000 34 12 no 0.000 0 0
1 10 DC Q4 49 no 100.0 76.4 0.000 0.001 0.000 1 0 no 0.012 0 0
1 10 DC Q5' 33 no 100.0 100.0 0.856 0.856 0.000 36 12 no 0.000 0 0
2 1 DG Q2' 37 no 100.0 100.0 0.458 0.458 0.000 30 12 no 0.000 0 0
2 1 DG Q2 48 yes 100.0 100.0 1.448 1.448 0.000 1 0 no 0.000 0 0
2 1 DG Q5' 39 no 100.0 100.0 0.163 0.163 0.000 24 10 no 0.000 0 0
2 2 DA Q2' 19 no 100.0 100.0 2.884 2.884 0.000 49 19 no 0.000 0 0
2 2 DA Q5' 31 no 100.0 100.0 1.260 1.260 0.000 38 17 no 0.000 0 0
2 2 DA Q6 47 yes 100.0 100.0 1.768 1.768 0.000 1 0 no 0.000 0 0
2 3 DA Q2' 4 no 100.0 100.0 4.315 4.315 0.000 52 19 no 0.000 0 0
2 3 DA Q5' 23 no 100.0 100.0 1.459 1.459 0.000 44 18 no 0.000 0 0
2 3 DA Q6 46 yes 100.0 99.5 0.129 0.130 0.001 1 0 no 0.025 0 0
2 4 DC Q2' 17 no 100.0 100.0 4.350 4.350 0.000 50 18 no 0.000 0 0
2 4 DC Q4 45 yes 100.0 100.0 1.759 1.759 0.000 1 0 no 0.000 0 0
2 4 DC Q5' 1 no 100.0 100.0 1.705 1.705 0.000 57 21 no 0.000 0 0
2 5 DC Q2' 12 no 100.0 100.0 2.166 2.166 0.000 51 22 no 0.000 0 0
2 5 DC Q4 44 yes 100.0 100.0 1.914 1.914 0.000 1 0 no 0.000 0 0
2 5 DC Q5' 25 no 100.0 100.0 0.829 0.829 0.000 42 16 no 0.000 0 0
2 6 DG Q2' 9 no 100.0 100.0 1.648 1.648 0.000 51 20 no 0.000 0 0
2 6 DG Q2 43 yes 100.0 100.0 2.091 2.091 0.000 1 0 no 0.000 0 0
2 6 DG Q5' 29 no 100.0 100.0 0.087 0.087 0.000 41 20 no 0.000 0 0
2 7 DG Q2' 6 no 100.0 99.8 4.436 4.444 0.008 52 22 no 0.089 0 0
2 7 DG Q2 42 yes 100.0 100.0 1.791 1.791 0.000 1 0 no 0.000 0 0
2 7 DG Q5' 30 no 100.0 100.0 2.388 2.388 0.000 40 16 no 0.000 0 0
2 8 DT Q2' 14 no 100.0 95.1 2.899 3.049 0.150 50 17 no 0.387 0 0
2 8 DT Q5' 21 no 100.0 100.0 1.534 1.534 0.000 49 22 no 0.000 0 0
2 9 DT Q2' 16 no 100.0 99.8 1.389 1.392 0.003 50 18 no 0.053 0 0
2 9 DT Q5' 10 no 100.0 100.0 1.648 1.648 0.000 51 21 no 0.000 0 0
2 10 DC Q2' 36 no 100.0 100.0 0.677 0.677 0.000 32 12 no 0.000 0 0
2 10 DC Q4 41 no 100.0 67.9 0.000 0.001 0.000 1 0 no 0.013 0 0
2 10 DC Q5' 34 no 100.0 100.0 0.856 0.856 0.000 35 12 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 2, 2024 5:16:39 PM GMT (wattos1)