NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
635673 |
6neb   |
30552 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6neb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 18.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 532.100
_Stereo_assign_list.Total_e_high_states 679.927
_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' 5 no 100.0 87.3 0.095 0.109 0.014 12 2 no 0.126 0 0
1 1 DT Q5' 4 no 80.0 19.9 15.628 78.674 63.046 13 4 yes 6.071 34 43
1 2 DT Q2' 6 no 100.0 100.0 0.297 0.297 0.000 11 2 no 0.449 0 0
1 2 DT Q5' 1 no 100.0 33.8 6.720 19.855 13.135 20 6 yes 3.197 24 37
1 3 DG Q2' 13 no 100.0 100.0 0.247 0.247 0.000 10 2 no 0.000 0 0
1 3 DG Q5' 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 4 DG Q2' 23 no 100.0 100.0 0.142 0.142 0.000 8 0 no 0.000 0 0
1 4 DG Q2 65 no 100.0 100.0 1.914 1.914 0.000 1 0 no 0.000 0 0
1 4 DG Q5' 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DG Q2' 9 no 100.0 100.0 0.133 0.133 0.000 10 0 no 0.000 0 0
1 5 DG Q2 64 no 100.0 100.0 2.034 2.034 0.000 1 0 no 0.011 0 0
1 6 DG Q2' 34 no 100.0 100.0 0.035 0.035 0.000 6 0 no 0.000 0 0
1 6 DG Q2 63 no 100.0 100.0 1.649 1.649 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 DA Q2' 22 no 100.0 100.0 0.109 0.109 0.000 8 0 no 0.000 0 0
1 7 DA Q5' 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DG Q2' 21 no 100.0 100.0 0.111 0.111 0.000 8 0 no 0.000 0 0
1 8 DG Q2 62 no 100.0 100.0 1.734 1.734 0.000 1 0 no 0.002 0 0
1 8 DG Q5' 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 DG Q2' 20 no 100.0 100.0 0.103 0.103 0.000 8 0 no 0.000 0 0
1 9 DG Q2 61 no 100.0 100.0 1.804 1.804 0.000 1 0 no 0.011 0 0
1 9 DG Q5' 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 DG Q2' 36 no 100.0 23.1 1.171 5.070 3.899 6 2 yes 3.387 2 2
1 10 DG Q2 60 no 100.0 100.0 1.760 1.760 0.000 1 0 no 0.000 0 0
1 10 DG Q5' 28 no 100.0 0.0 0.000 0.013 0.013 8 2 no 0.252 0 0
1 11 DT Q2' 49 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.083 0 0
1 11 DT Q5' 3 no 40.0 6.4 10.493 164.954 154.461 14 5 yes 6.430 98 107
1 12 DT Q2' 39 no 100.0 100.0 0.692 0.692 0.000 5 0 no 0.000 0 0
1 12 DT Q5' 15 no 90.0 15.2 10.916 71.768 60.852 9 2 yes 5.478 30 37
1 13 DT Q2' 12 no 100.0 25.7 0.091 0.354 0.263 10 2 yes 1.559 1 1
1 13 DT Q5' 32 no 70.0 12.7 0.305 2.402 2.097 6 0 yes 1.747 8 20
1 14 DT Q2' 19 no 100.0 99.9 0.152 0.152 0.000 8 0 no 0.032 0 0
1 14 DT Q5' 16 no 90.0 27.5 25.218 91.629 66.411 9 4 yes 5.421 41 50
1 15 DA Q2' 27 no 100.0 99.7 0.607 0.609 0.002 8 2 no 0.097 0 0
1 15 DA Q5' 26 no 40.0 96.9 0.194 0.200 0.006 8 2 no 0.142 0 0
1 16 DA Q2' 8 no 100.0 97.8 0.059 0.061 0.001 10 0 no 0.065 0 0
1 16 DA Q5' 35 no 100.0 0.0 0.000 33.542 33.542 6 2 yes 4.395 19 20
1 16 DA Q6 59 no 100.0 100.0 2.100 2.100 0.000 1 0 no 0.000 0 0
1 17 DG Q2' 11 no 70.0 1.6 0.623 37.760 37.137 10 2 yes 4.434 20 20
1 17 DG Q2 58 no 100.0 100.0 1.839 1.839 0.000 1 0 no 0.000 0 0
1 17 DG Q5' 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 DG Q2' 14 no 100.0 36.7 11.852 32.254 20.401 9 1 yes 3.980 10 10
1 18 DG Q2 57 no 100.0 100.0 2.044 2.044 0.000 1 0 no 0.000 0 0
1 19 DG Q2' 31 no 100.0 100.0 0.039 0.039 0.000 6 0 no 0.000 0 0
1 19 DG Q2 56 no 100.0 100.0 1.673 1.673 0.000 1 0 no 0.000 0 0
1 19 DG Q5' 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 DT Q2' 25 no 100.0 100.0 0.073 0.073 0.000 8 2 no 0.000 0 0
1 20 DT Q5' 24 no 100.0 100.0 0.224 0.224 0.000 8 2 no 0.000 0 0
1 21 DG Q2' 18 no 100.0 99.9 0.153 0.153 0.000 8 0 no 0.030 0 0
1 21 DG Q2 55 no 100.0 100.0 1.867 1.867 0.000 1 0 no 0.000 0 0
1 21 DG Q5' 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 22 DG Q2' 38 no 100.0 100.0 0.027 0.027 0.000 5 0 no 0.000 0 0
1 22 DG Q2 54 no 100.0 100.0 1.892 1.892 0.000 1 0 no 0.014 0 0
1 22 DG Q5' 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 DG Q2' 17 no 100.0 100.0 0.122 0.122 0.000 8 0 no 0.000 0 0
1 23 DG Q2 53 no 100.0 100.0 1.885 1.885 0.000 1 0 no 0.000 0 0
1 23 DG Q5' 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 24 DG Q2' 30 no 100.0 100.0 0.087 0.087 0.000 6 0 no 0.000 0 0
1 24 DG Q5' 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 DA Q2' 7 no 100.0 100.0 1.117 1.117 0.000 10 0 no 0.000 0 0
1 25 DA Q5' 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 DA Q2' 10 no 100.0 89.7 1.538 1.714 0.176 10 2 no 0.041 0 0
1 26 DA Q5' 46 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 27 DT Q2' 29 no 100.0 99.9 0.296 0.297 0.000 7 1 no 0.488 0 0
1 27 DT Q5' 2 no 90.0 30.7 33.957 110.601 76.643 18 5 yes 7.355 55 58
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 5:54:43 AM GMT (wattos1)