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 |
|
|
415588 |
2dbm   |
10302 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dbm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 100.840
_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 7 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.072 0 0
1 8 PRO QB 8 no 100.0 100.0 2.032 2.032 0.000 15 8 no 0.000 0 0
1 8 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.072 0 0
1 8 PRO QG 39 no 100.0 100.0 1.147 1.147 0.000 6 3 no 0.000 0 0
1 9 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 10 CYS QB 18 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 11 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 11 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 13 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 14 TYR QB 35 no 100.0 100.0 1.262 1.262 0.000 6 0 no 0.001 0 0
1 15 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PHE QB 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 18 PRO QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 19 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 23 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 26 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 28 GLU QB 46 no 100.0 100.0 0.871 0.871 0.000 4 0 no 0.000 0 0
1 28 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ASP QB 7 no 100.0 100.0 1.190 1.190 0.000 15 4 no 0.001 0 0
1 31 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LEU QB 14 no 100.0 100.0 0.805 0.805 0.000 12 9 no 0.000 0 0
1 34 LEU QD 2 no 100.0 100.0 19.729 19.729 0.000 28 8 no 0.003 0 0
1 36 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 GLN QE 32 no 100.0 100.0 0.782 0.782 0.000 6 0 no 0.001 0 0
1 37 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 39 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 40 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 TRP QB 10 no 100.0 100.0 1.665 1.665 0.000 12 0 no 0.010 0 0
1 43 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 GLU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 44 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 9 no 100.0 100.0 1.367 1.367 0.000 13 1 no 0.010 0 0
1 46 MET QB 29 no 100.0 100.0 1.688 1.688 0.000 7 0 no 0.008 0 0
1 46 MET QG 11 no 100.0 100.0 2.775 2.775 0.000 12 4 no 0.000 0 0
1 47 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 47 LEU QD 3 no 100.0 100.0 7.090 7.090 0.000 28 10 no 0.009 0 0
1 50 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 PHE QB 20 no 100.0 100.0 1.109 1.109 0.000 8 0 no 0.003 0 0
1 54 PHE QB 19 no 100.0 100.0 0.834 0.834 0.000 9 3 no 0.000 0 0
1 55 PRO QB 42 no 100.0 100.0 1.018 1.018 0.000 5 0 no 0.001 0 0
1 55 PRO QD 5 no 100.0 100.0 0.985 0.985 0.000 17 3 no 0.001 0 0
1 55 PRO QG 28 no 100.0 100.0 2.038 2.038 0.000 7 0 no 0.001 0 0
1 56 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 VAL QG 1 no 100.0 100.0 21.224 21.224 0.000 35 4 no 0.005 0 0
1 60 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 61 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 16 no 100.0 100.0 2.604 2.604 0.000 11 6 no 0.000 0 0
1 62 LEU QD 6 no 100.0 100.0 2.179 2.179 0.000 16 4 no 0.002 0 0
1 63 VAL QG 15 no 100.0 100.0 8.940 8.940 0.000 11 3 no 0.000 0 0
1 65 LEU QB 13 no 100.0 100.0 0.623 0.623 0.000 12 8 no 0.000 0 0
1 65 LEU QD 4 no 100.0 100.0 16.881 16.881 0.000 28 14 no 0.000 0 0
1 66 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
stop_
save_
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