NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448918 |
2oey   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2oey
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 1.000
_Stereo_assign_list.Total_e_high_states 30.857
_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' 3 no 100.0 98.4 1.729 1.758 0.029 11 0 no 0.238 0 0
1 1 DC Q4 33 no 100.0 100.0 0.284 0.284 0.000 2 0 no 0.000 0 0
1 2 DC Q2' 8 no 100.0 100.0 1.752 1.752 0.000 9 0 no 0.023 0 0
1 2 DC Q4 28 no 100.0 100.0 1.034 1.034 0.000 3 1 no 0.000 0 0
1 3 DA Q2' 20 no 100.0 100.0 0.724 0.724 0.000 7 0 no 0.000 0 0
1 3 DA Q6 32 no 100.0 100.0 0.154 0.154 0.000 2 0 no 0.000 0 0
1 4 DT Q2' 25 no 100.0 94.8 0.184 0.194 0.010 5 0 no 0.201 0 0
1 5 DC Q2' 27 no 100.0 100.0 0.051 0.051 0.000 4 0 no 0.000 0 0
1 5 DC Q4 16 no 100.0 100.0 0.673 0.673 0.000 8 0 no 0.000 0 0
1 6 DG Q2' 2 no 100.0 98.4 0.894 0.909 0.015 12 0 no 0.203 0 0
1 7 DT Q2' 6 no 100.0 76.3 0.407 0.533 0.127 10 0 no 0.665 0 2
1 8 DC Q2' 23 no 100.0 99.8 1.801 1.804 0.004 6 0 no 0.131 0 0
1 8 DC Q4 1 no 100.0 94.3 2.908 3.085 0.177 12 0 no 0.462 0 0
1 9 DT Q2' 15 no 87.5 67.2 0.316 0.470 0.154 8 0 no 0.813 0 1
1 10 DA Q2' 5 no 100.0 93.8 1.080 1.152 0.072 10 0 no 0.456 0 0
1 10 DA Q6 31 no 100.0 100.0 0.064 0.064 0.000 2 0 no 0.000 0 0
1 11 DC Q2' 7 no 100.0 99.1 0.427 0.431 0.004 9 0 no 0.105 0 0
1 11 DC Q4 30 no 100.0 100.0 0.278 0.278 0.000 2 0 no 0.000 0 0
1 12 DC Q2' 26 no 100.0 95.0 0.543 0.572 0.029 4 0 no 0.250 0 0
1 12 DC Q4 29 no 100.0 100.0 0.190 0.190 0.000 2 0 no 0.000 0 0
1 13 DT Q2' 14 no 50.0 68.0 0.290 0.426 0.137 8 0 yes 1.072 1 3
1 14 DT Q2' 13 no 100.0 100.0 0.464 0.464 0.000 8 0 no 0.000 0 0
1 15 DT Q2' 12 no 100.0 94.4 1.991 2.110 0.118 8 0 no 0.418 0 0
1 16 DG Q2' 24 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.091 0 0
1 16 DG Q2 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 DG Q2' 22 no 100.0 100.0 0.759 0.759 0.000 6 0 no 0.000 0 0
1 18 DT Q2' 19 no 100.0 96.2 0.380 0.395 0.015 7 0 no 0.141 0 0
1 19 DA Q2' 18 no 100.0 95.4 2.080 2.180 0.100 7 0 no 0.820 0 1
1 20 DG Q2' 4 no 100.0 99.7 1.786 1.792 0.006 10 0 no 0.094 0 0
1 21 DG Q2' 11 no 100.0 99.8 1.686 1.689 0.003 8 0 no 0.114 0 0
1 22 DA Q2' 17 no 100.0 100.0 1.218 1.218 0.000 7 0 no 0.000 0 0
1 23 DT Q2' 10 no 100.0 99.9 1.334 1.335 0.001 8 0 no 0.050 0 0
1 24 DG Q2' 9 no 100.0 100.0 1.509 1.509 0.000 8 0 no 0.046 0 0
1 24 DG Q2 34 no 100.0 100.0 0.330 0.330 0.000 2 1 no 0.000 0 0
1 25 DG Q2' 21 no 100.0 100.0 0.536 0.536 0.000 6 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 12:10:51 PM GMT (wattos1)