NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
402712 |
1wfw   |
10009 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wfw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.001
_Stereo_assign_list.Total_e_high_states 376.210
_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 10 MET QB 16 no 100.0 100.0 3.160 3.160 0.000 24 9 no 0.001 0 0
1 12 VAL QG 3 no 100.0 100.0 22.850 22.850 0.000 39 9 no 0.000 0 0
1 13 ILE QG 18 no 100.0 100.0 3.151 3.151 0.000 22 1 no 0.010 0 0
1 14 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 16 TYR QB 13 no 100.0 100.0 5.176 5.176 0.000 25 12 no 0.004 0 0
1 17 TYR QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 35 no 100.0 100.0 1.048 1.048 0.000 12 4 no 0.006 0 0
1 19 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 LYS QB 38 no 100.0 100.0 2.904 2.904 0.000 10 4 no 0.020 0 0
1 22 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 22 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 23 GLU QB 25 no 100.0 100.0 1.351 1.351 0.000 17 1 no 0.000 0 0
1 23 GLU QG 17 no 100.0 100.0 1.269 1.269 0.000 23 7 no 0.035 0 0
1 24 ILE QG 31 no 100.0 100.0 3.951 3.951 0.000 14 6 no 0.001 0 0
1 25 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 26 VAL QG 8 no 100.0 100.0 31.983 31.983 0.000 31 11 no 0.004 0 0
1 27 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 28 GLN QB 36 no 100.0 100.0 0.533 0.533 0.000 11 1 no 0.005 0 0
1 28 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 29 GLY QA 33 no 100.0 100.0 2.332 2.332 0.000 13 8 no 0.017 0 0
1 30 GLU QB 40 no 100.0 100.0 1.455 1.455 0.000 9 2 no 0.009 0 0
1 31 VAL QG 10 no 100.0 100.0 17.853 17.853 0.000 28 5 no 0.002 0 0
1 32 VAL QG 11 no 100.0 100.0 30.739 30.739 0.000 28 7 no 0.005 0 0
1 33 GLN QE 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 34 VAL QG 15 no 100.0 100.0 28.814 28.814 0.000 24 3 no 0.006 0 0
1 35 LEU QB 27 no 100.0 100.0 1.778 1.778 0.000 17 10 no 0.001 0 0
1 35 LEU QD 4 no 100.0 100.0 21.357 21.357 0.000 33 14 no 0.004 0 0
1 37 VAL QG 14 no 100.0 100.0 9.683 9.683 0.000 24 0 no 0.036 0 0
1 38 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 38 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 39 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 42 MET QB 21 no 100.0 100.0 2.623 2.623 0.000 20 6 no 0.019 0 0
1 42 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QB 9 no 100.0 100.0 2.496 2.496 0.000 30 10 no 0.001 0 0
1 44 LEU QD 2 no 100.0 100.0 39.684 39.684 0.000 42 18 no 0.009 0 0
1 45 VAL QG 6 no 100.0 100.0 23.964 23.964 0.000 31 5 no 0.002 0 0
1 46 TYR QB 20 no 100.0 100.0 1.486 1.486 0.000 20 6 no 0.005 0 0
1 47 GLN QB 26 no 100.0 100.0 4.498 4.498 0.000 17 6 no 0.010 0 0
1 47 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 GLN QG 37 no 100.0 100.0 3.075 3.075 0.000 11 2 no 0.008 0 0
1 48 PRO QB 39 no 100.0 100.0 1.188 1.188 0.000 9 0 no 0.011 0 0
1 48 PRO QD 32 no 100.0 100.0 1.941 1.941 0.000 13 5 no 0.000 0 0
1 48 PRO QG 47 no 100.0 100.0 0.762 0.762 0.000 5 0 no 0.004 0 0
1 52 HIS QB 52 no 100.0 100.0 0.392 0.392 0.000 4 0 no 0.003 0 0
1 54 PRO QB 44 no 100.0 100.0 0.295 0.295 0.000 6 0 no 0.000 0 0
1 54 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 30 no 100.0 100.0 2.835 2.835 0.000 14 4 no 0.002 0 0
1 57 GLU QG 22 no 100.0 100.0 1.068 1.068 0.000 20 9 no 0.005 0 0
1 58 GLY QA 19 no 100.0 100.0 4.025 4.025 0.000 22 7 no 0.016 0 0
1 59 TRP QB 12 no 100.0 100.0 2.546 2.546 0.000 25 9 no 0.025 0 0
1 60 VAL QG 1 no 100.0 100.0 50.280 50.280 0.000 43 13 no 0.018 0 0
1 61 PRO QB 34 no 100.0 100.0 5.259 5.259 0.000 12 2 no 0.012 0 0
1 61 PRO QD 24 no 100.0 100.0 2.914 2.914 0.000 18 8 no 0.002 0 0
1 61 PRO QG 29 no 100.0 100.0 0.852 0.852 0.000 16 6 no 0.000 0 0
1 63 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ILE QG 5 no 100.0 100.0 4.864 4.864 0.000 32 20 no 0.008 0 0
1 65 LEU QB 23 no 100.0 100.0 4.268 4.268 0.000 19 8 no 0.002 0 0
1 65 LEU QD 7 no 100.0 100.0 21.248 21.248 0.000 31 11 no 0.000 0 0
1 67 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 67 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 67 PRO QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PHE QB 28 no 100.0 100.0 2.260 2.260 0.000 16 3 no 0.002 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 9:07:33 AM GMT (wattos1)