NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
548623 |
2lsf   |
18430 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lsf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 18.2
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 14.570
_Stereo_assign_list.Total_e_high_states 72.692
_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 DC Q2' 15 no 100.0 100.0 3.525 3.525 0.000 11 0 no 0.000 0 0
1 2 DG Q2' 17 no 100.0 99.6 2.357 2.366 0.009 10 0 no 0.140 0 0
1 3 DT Q2' 19 no 100.0 100.0 2.413 2.413 0.000 8 0 no 0.000 0 0
1 4 DA Q2' 12 no 100.0 99.6 3.101 3.115 0.014 12 0 no 0.143 0 0
1 5 DC Q2' 6 no 100.0 98.7 4.385 4.443 0.058 13 0 no 0.243 0 0
1 7 DC Q2' 5 no 100.0 97.8 2.996 3.062 0.066 13 0 no 0.290 0 0
1 7 DC Q5' 21 no 100.0 100.0 3.138 3.138 0.000 3 0 no 0.000 0 0
1 8 DA Q2' 4 no 100.0 37.7 2.680 7.111 4.431 16 0 yes 1.356 75 104
1 9 DT Q2' 11 no 100.0 96.1 2.418 2.517 0.099 12 0 no 0.338 0 0
1 10 DG Q2' 10 no 100.0 99.0 2.453 2.477 0.024 12 0 no 0.212 0 0
1 11 DC Q2' 22 no 100.0 100.0 0.956 0.956 0.000 2 0 no 0.000 0 0
2 1 DG Q2' 16 no 100.0 100.0 2.738 2.738 0.000 10 0 no 0.000 0 0
2 2 DC Q2' 9 no 100.0 99.7 3.750 3.763 0.012 12 0 no 0.136 0 0
2 3 DA Q2' 3 no 100.0 63.3 5.209 8.223 3.014 16 0 yes 1.250 52 53
2 4 DT Q2' 14 no 100.0 93.3 1.704 1.826 0.122 11 0 no 0.358 0 0
2 5 DG Q2' 2 no 100.0 20.3 0.970 4.777 3.807 16 0 yes 1.502 52 54
2 6 DT Q2' 8 no 100.0 93.3 3.318 3.556 0.238 12 0 no 0.505 0 3
2 7 DG Q2' 1 no 100.0 51.4 2.703 5.260 2.557 16 0 yes 1.165 26 78
2 8 DT Q2' 7 no 100.0 98.6 1.852 1.880 0.027 12 0 no 0.232 0 0
2 9 DA Q2' 13 no 100.0 94.1 1.291 1.371 0.081 11 0 no 0.295 0 0
2 10 DC Q2' 18 no 100.0 99.6 2.424 2.434 0.010 9 0 no 0.154 0 0
2 11 DG Q2' 20 no 100.0 100.0 1.739 1.739 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 7:00:53 AM GMT (wattos1)