NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
498428 |
2kzq   |
17011 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kzq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_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 36
_Stereo_assign_list.Total_e_low_states 0.282
_Stereo_assign_list.Total_e_high_states 4.143
_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 ASP QB 24 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.270 0 0
1 3 LEU QB 13 no 100.0 0.0 0.000 0.074 0.074 4 4 no 0.461 0 0
1 4 PRO QB 23 no 61.1 97.2 0.078 0.080 0.002 2 0 no 0.079 0 0
1 4 PRO QD 1 no 88.9 91.5 1.221 1.335 0.114 10 4 no 0.471 0 0
1 4 PRO QG 22 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.185 0 0
1 10 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 LEU QB 12 no 88.9 99.7 0.739 0.741 0.002 4 0 no 0.142 0 0
1 13 LEU QB 11 no 97.2 99.0 0.260 0.263 0.003 4 0 no 0.145 0 0
1 15 GLN QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 15 GLN QE 25 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 ASN QB 9 no 41.7 99.3 0.081 0.082 0.001 4 0 no 0.126 0 0
1 16 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 19 ASP QB 8 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.290 0 0
1 20 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 21 GLN QB 14 no 69.4 98.1 1.370 1.397 0.027 3 0 no 0.393 0 0
1 23 MET QB 7 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.332 0 0
1 23 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 6 no 2.8 0.0 0.000 0.012 0.012 4 0 no 0.230 0 0
1 26 LEU QB 20 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.227 0 0
1 28 PRO QB 19 no 66.7 97.5 0.042 0.044 0.001 2 0 no 0.075 0 0
1 28 PRO QD 4 no 27.8 99.0 0.070 0.071 0.001 6 0 no 0.119 0 0
1 28 PRO QG 18 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.137 0 0
1 32 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 TYR QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 34 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 8:53:19 PM GMT (wattos1)