NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
420407 |
2ekh   |
10272 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ekh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 185.081
_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 TYR QB 10 no 100.0 100.0 1.283 1.283 0.000 19 12 no 0.001 0 0
1 12 MET QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 TYR QB 23 no 100.0 100.0 0.993 0.993 0.000 13 0 no 0.000 0 0
1 18 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 7 no 100.0 100.0 2.514 2.514 0.000 23 10 no 0.006 0 0
1 19 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 19 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 19 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 21 GLN QB 40 no 100.0 100.0 3.025 3.025 0.000 8 2 no 0.025 0 0
1 21 GLN QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 24 GLU QB 9 no 100.0 100.0 2.047 2.047 0.000 21 5 no 0.009 0 0
1 24 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.025 0 0
1 25 ILE QG 31 no 100.0 100.0 1.133 1.133 0.000 10 0 no 0.003 0 0
1 26 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 PHE QB 17 no 100.0 100.0 2.819 2.819 0.000 16 10 no 0.000 0 0
1 28 PRO QB 34 no 100.0 100.0 0.573 0.573 0.000 9 3 no 0.001 0 0
1 28 PRO QD 18 no 100.0 100.0 0.534 0.534 0.000 15 8 no 0.007 0 0
1 28 PRO QG 30 no 100.0 100.0 1.902 1.902 0.000 11 5 no 0.000 0 0
1 30 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 5 no 100.0 100.0 8.871 8.871 0.000 36 14 no 0.007 0 0
1 32 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 32 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.062 0 0
1 33 VAL QG 3 no 100.0 100.0 43.033 43.033 0.000 39 11 no 0.001 0 0
1 34 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 34 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 VAL QG 4 no 100.0 100.0 22.654 22.654 0.000 38 9 no 0.007 0 0
1 36 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 37 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QB 26 no 100.0 100.0 2.808 2.808 0.000 12 2 no 0.003 0 0
1 38 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 LYS QE 50 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.045 0 0
1 38 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 39 GLN QB 24 no 100.0 100.0 2.722 2.722 0.000 13 1 no 0.007 0 0
1 39 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 41 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TRP QB 28 no 100.0 100.0 0.930 0.930 0.000 12 4 no 0.018 0 0
1 44 TRP QB 14 no 100.0 100.0 2.659 2.659 0.000 18 9 no 0.006 0 0
1 45 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 VAL QG 2 no 100.0 100.0 29.100 29.100 0.000 41 10 no 0.002 0 0
1 47 ARG QB 8 no 100.0 100.0 2.644 2.644 0.000 22 8 no 0.000 0 0
1 47 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 48 PHE QB 27 no 100.0 100.0 2.983 2.983 0.000 12 4 no 0.000 0 0
1 49 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 50 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 64 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.103 0 0
1 51 LEU QB 21 no 100.0 100.0 1.763 1.763 0.000 14 6 no 0.000 0 0
1 51 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 52 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 53 GLY QA 15 no 100.0 100.0 3.132 3.132 0.000 17 2 no 0.010 0 0
1 54 TRP QB 12 no 100.0 100.0 3.511 3.511 0.000 18 6 no 0.002 0 0
1 56 PRO QB 22 no 100.0 100.0 4.026 4.026 0.000 13 0 no 0.001 0 0
1 56 PRO QD 11 no 100.0 100.0 2.859 2.859 0.000 18 1 no 0.001 0 0
1 56 PRO QG 20 no 100.0 100.0 3.537 3.537 0.000 14 2 no 0.000 0 0
1 57 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 TYR QB 16 no 100.0 100.0 1.680 1.680 0.000 17 5 no 0.013 0 0
1 60 LEU QB 6 no 100.0 100.0 2.809 2.809 0.000 23 9 no 0.007 0 0
1 60 LEU QD 1 no 100.0 100.0 26.534 26.534 0.000 45 16 no 0.001 0 0
1 61 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 62 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.003 0 0
1 63 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 64 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 76 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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