NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
509513 |
2yu4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yu4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.002
_Stereo_assign_list.Total_e_high_states 182.370
_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 8 PHE QB 10 no 100.0 100.0 1.164 1.164 0.000 19 2 no 0.004 0 0
1 10 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.006 0 0
1 11 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 33 no 100.0 100.0 0.712 0.712 0.000 12 1 no 0.008 0 0
1 11 PRO QG 28 no 100.0 100.0 1.785 1.785 0.000 13 1 no 0.000 0 0
1 12 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 14 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 15 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLU QB 53 no 100.0 100.0 1.431 1.431 0.000 7 0 no 0.002 0 0
1 17 MET QB 20 no 100.0 100.0 2.776 2.776 0.000 15 3 no 0.002 0 0
1 17 MET QG 7 no 100.0 100.0 1.869 1.869 0.000 20 2 no 0.000 0 0
1 18 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 18 LYS QG 65 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 19 LYS QB 42 no 100.0 100.0 1.173 1.173 0.000 10 5 no 0.001 0 0
1 20 PRO QB 8 no 100.0 100.0 7.929 7.929 0.000 20 7 no 0.001 0 0
1 20 PRO QD 12 no 100.0 100.0 4.503 4.503 0.000 19 5 no 0.002 0 0
1 20 PRO QG 17 no 100.0 100.0 2.478 2.478 0.000 16 3 no 0.000 0 0
1 21 VAL QG 1 no 100.0 100.0 32.521 32.522 0.000 36 11 no 0.020 0 0
1 22 LYS QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 23 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 23 ASN QD 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 24 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 36 no 100.0 100.0 0.627 0.627 0.000 11 1 no 0.009 0 0
1 25 VAL QG 3 no 100.0 100.0 25.616 25.616 0.000 25 5 no 0.007 0 0
1 26 CYS QB 35 no 100.0 100.0 4.445 4.445 0.000 12 4 no 0.011 0 0
1 27 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 30 TYR QB 6 no 100.0 100.0 2.887 2.887 0.000 23 4 no 0.002 0 0
1 31 GLU QB 19 no 100.0 100.0 0.647 0.647 0.000 15 2 no 0.006 0 0
1 31 GLU QG 18 no 100.0 100.0 1.209 1.209 0.000 15 0 no 0.000 0 0
1 32 GLU QB 27 no 100.0 100.0 1.914 1.914 0.000 14 7 no 0.015 0 0
1 32 GLU QG 26 no 100.0 100.0 2.625 2.625 0.000 14 5 no 0.008 0 0
1 33 ASP QB 32 no 100.0 100.0 0.386 0.386 0.000 12 1 no 0.000 0 0
1 35 ILE QG 13 no 100.0 100.0 6.569 6.569 0.000 19 7 no 0.002 0 0
1 36 VAL QG 2 no 100.0 100.0 21.897 21.898 0.001 29 9 no 0.045 0 0
1 37 ARG QB 49 no 100.0 100.0 1.403 1.403 0.000 8 0 no 0.004 0 0
1 37 ARG QG 52 no 100.0 100.0 0.777 0.777 0.000 7 0 no 0.000 0 0
1 38 MET QB 9 no 100.0 100.0 5.944 5.944 0.000 19 1 no 0.000 0 0
1 38 MET QG 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 39 ILE QG 11 no 100.0 100.0 3.660 3.660 0.000 19 4 no 0.000 0 0
1 40 GLU QB 63 no 100.0 100.0 1.621 1.621 0.000 6 0 no 0.000 0 0
1 40 GLU QG 37 no 100.0 100.0 1.358 1.358 0.000 11 2 no 0.004 0 0
1 42 ARG QB 55 no 100.0 100.0 1.212 1.212 0.000 7 2 no 0.000 0 0
1 42 ARG QD 38 no 100.0 100.0 1.468 1.468 0.000 11 5 no 0.004 0 0
1 42 ARG QG 29 no 100.0 100.0 4.940 4.940 0.000 13 2 no 0.002 0 0
1 43 GLN QB 48 no 100.0 100.0 1.437 1.437 0.000 8 0 no 0.002 0 0
1 43 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ARG QB 31 no 100.0 100.0 0.441 0.441 0.000 12 0 no 0.003 0 0
1 45 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 LYS QB 25 no 100.0 100.0 1.053 1.053 0.000 14 5 no 0.003 0 0
1 48 LYS QB 62 no 100.0 100.0 0.374 0.374 0.000 6 0 no 0.003 0 0
1 48 LYS QE 81 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 48 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 50 TYR QB 45 no 100.0 100.0 0.240 0.240 0.000 9 0 no 0.002 0 0
1 51 CYS QB 44 no 100.0 100.0 0.473 0.473 0.000 9 0 no 0.010 0 0
1 52 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 53 GLN QB 54 no 100.0 100.0 1.450 1.450 0.000 7 1 no 0.000 0 0
1 53 GLN QG 22 no 100.0 100.0 1.129 1.129 0.000 14 0 no 0.004 0 0
1 54 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 55 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 HIS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 ILE QG 21 no 100.0 100.0 0.494 0.494 0.000 15 4 no 0.003 0 0
1 62 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 LYS QB 50 no 100.0 100.0 1.074 1.074 0.000 8 1 no 0.001 0 0
1 63 LYS QG 23 no 100.0 100.0 2.491 2.491 0.000 14 3 no 0.007 0 0
1 65 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.008 0 0
1 66 LEU QB 39 no 100.0 100.0 1.764 1.764 0.000 10 4 no 0.003 0 0
1 66 LEU QD 4 no 100.0 100.0 11.778 11.778 0.000 25 9 no 0.002 0 0
1 67 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 68 GLN QG 46 no 100.0 100.0 0.953 0.953 0.000 9 2 no 0.000 0 0
1 69 ASP QB 5 no 100.0 100.0 3.225 3.225 0.000 24 6 no 0.007 0 0
1 70 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 73 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 ARG QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ILE QG 15 no 100.0 100.0 2.649 2.649 0.000 17 2 no 0.008 0 0
1 77 GLU QB 56 no 100.0 100.0 0.825 0.825 0.000 6 0 no 0.000 0 0
1 77 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASN QB 43 no 100.0 100.0 0.971 0.971 0.000 9 0 no 0.000 0 0
1 79 HIS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ASN QD 74 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. Sunday, June 30, 2024 1:02:31 PM GMT (wattos1)