NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
414797 |
2czy   |
6749 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2czy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.000
_Stereo_assign_list.Total_e_high_states 89.185
_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 2 VAL QG 14 no 45.0 100.0 0.228 0.228 0.000 12 0 no 0.046 0 0
1 4 VAL QG 13 no 100.0 100.0 5.971 5.971 0.000 14 2 no 0.005 0 0
1 8 LEU QD 15 no 100.0 100.0 4.817 4.817 0.000 10 3 no 0.000 0 0
1 11 LEU QD 2 no 100.0 100.0 9.012 9.012 0.000 24 7 no 0.002 0 0
1 14 VAL QG 4 no 100.0 100.0 4.044 4.044 0.000 23 5 no 0.008 0 0
1 29 LEU QD 11 no 100.0 100.0 3.513 3.513 0.000 16 3 no 0.007 0 0
1 45 VAL QG 10 no 100.0 100.0 10.896 10.896 0.000 17 2 no 0.005 0 0
1 49 VAL QG 1 no 100.0 100.0 6.086 6.086 0.000 25 0 no 0.014 0 0
1 52 LEU QD 12 no 100.0 100.0 2.674 2.674 0.000 15 0 no 0.008 0 0
1 59 LEU QD 3 no 100.0 100.0 5.844 5.844 0.000 23 4 no 0.005 0 0
1 61 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 LEU QD 8 no 100.0 100.0 1.484 1.484 0.000 18 1 no 0.004 0 0
1 69 LEU QD 17 no 70.0 100.0 0.101 0.101 0.000 4 0 no 0.003 0 0
2 4 LEU QD 9 no 100.0 100.0 11.634 11.634 0.000 18 4 no 0.004 0 0
2 7 LEU QD 5 no 100.0 100.0 13.029 13.029 0.000 21 3 no 0.004 0 0
2 10 VAL QG 7 no 100.0 100.0 7.403 7.403 0.000 19 4 no 0.004 0 0
2 12 LEU QD 6 no 100.0 100.0 2.450 2.450 0.000 19 0 no 0.022 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, April 19, 2024 5:07:22 PM GMT (wattos1)