NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599566 |
2mz4   |
25472 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mz4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.169
_Stereo_assign_list.Total_e_high_states 38.235
_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 4 LYS QB 12 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.190 0 0
1 6 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 7 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 25 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.129 0 0
1 13 ILE QG 15 no 100.0 100.0 0.435 0.435 0.000 5 0 no 0.000 0 0
1 15 CYS QB 6 no 95.0 98.8 2.967 3.004 0.037 12 1 no 0.230 0 0
1 16 GLY QA 16 no 100.0 99.1 0.331 0.334 0.003 5 1 no 0.211 0 0
1 17 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QB 5 no 100.0 99.4 4.261 4.287 0.026 14 0 no 0.343 0 0
1 19 ARG QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 21 LYS QB 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 21 LYS QG 22 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.240 0 0
1 22 VAL QG 2 no 100.0 100.0 4.539 4.539 0.000 18 0 no 0.000 0 0
1 23 LYS QB 10 no 100.0 100.0 3.040 3.041 0.000 7 0 no 0.057 0 0
1 23 LYS QG 8 no 100.0 100.0 1.096 1.096 0.000 8 0 no 0.000 0 0
1 26 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 3 no 100.0 100.0 2.882 2.883 0.000 15 0 no 0.068 0 0
1 30 GLU QB 21 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.116 0 0
1 30 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 CYS QB 20 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.410 0 0
1 32 CYS QB 4 no 100.0 100.0 4.971 4.973 0.002 14 0 no 0.083 0 0
1 34 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 35 ASP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 PHE QB 14 no 100.0 100.0 2.760 2.760 0.000 5 0 no 0.026 0 0
1 40 LYS QB 17 no 100.0 100.0 0.933 0.933 0.000 4 0 no 0.044 0 0
1 42 GLN QB 13 no 100.0 100.0 1.631 1.631 0.000 5 0 no 0.024 0 0
1 43 ASP QB 7 no 100.0 99.9 0.294 0.295 0.000 8 0 no 0.054 0 0
1 45 LEU QB 9 no 100.0 99.7 1.933 1.940 0.006 8 2 no 0.212 0 0
1 45 LEU QD 1 no 100.0 100.0 5.992 5.992 0.000 21 2 no 0.000 0 0
1 46 HIS QB 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.160 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 6:35:10 PM GMT (wattos1)