NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
438683 |
2k5c   |
15828 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.944
_Stereo_assign_list.Total_e_high_states 12.761
_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 11 CYS QB 26 no 100.0 100.0 0.097 0.097 0.000 4 0 no 0.339 0 0
1 12 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 PRO QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 23 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.092 0 0
1 25 GLU QB 42 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.159 0 0
1 26 GLU QB 15 no 100.0 22.9 0.088 0.384 0.296 5 0 no 0.486 0 0
1 27 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 PHE QB 3 yes 100.0 99.2 0.104 0.105 0.001 14 0 no 0.072 0 0
1 37 VAL QG 6 no 40.0 98.4 0.738 0.750 0.012 11 0 no 0.154 0 0
1 39 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QB 22 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 41 GLU QB 38 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.163 0 0
1 43 PHE QB 8 no 100.0 90.7 0.383 0.422 0.039 9 0 no 0.255 0 0
1 44 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 VAL QG 1 no 100.0 99.9 10.304 10.309 0.006 18 2 no 0.086 0 0
1 48 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PHE QB 35 no 100.0 0.0 0.000 0.036 0.036 2 0 no 0.425 0 0
1 51 VAL QG 2 no 0.0 0.0 0.000 0.172 0.172 14 0 no 0.583 0 1
1 52 PHE QB 11 no 100.0 0.0 0.000 0.049 0.049 6 0 no 0.267 0 0
1 54 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 TYR QB 5 no 100.0 100.0 0.037 0.037 0.000 11 0 no 0.272 0 0
1 63 GLY QA 7 no 90.0 2.5 0.000 0.008 0.007 11 2 no 0.249 0 0
1 64 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 74 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LEU QB 10 no 70.0 22.1 0.066 0.299 0.233 7 2 no 0.414 0 0
1 77 LEU QD 4 no 100.0 0.0 0.000 0.040 0.040 12 2 no 0.207 0 0
1 78 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 78 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 79 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ASP QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 87 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 92 VAL QG 17 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.159 0 0
1 93 LYS QB 16 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 94 LEU QD 27 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. Monday, May 20, 2024 2:07:29 PM GMT (wattos1)