NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
454086 |
2ytv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ytv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 0.000
_Stereo_assign_list.Total_e_high_states 153.233
_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 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 23 no 100.0 100.0 2.422 2.422 0.000 12 6 no 0.000 0 0
1 8 LEU QD 8 no 100.0 100.0 8.943 8.943 0.000 21 10 no 0.001 0 0
1 9 ARG QB 22 no 100.0 100.0 1.017 1.017 0.000 12 2 no 0.000 0 0
1 9 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 9 ARG QG 32 no 100.0 100.0 0.885 0.885 0.000 8 0 no 0.001 0 0
1 10 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 17 no 100.0 100.0 1.814 1.814 0.000 14 6 no 0.000 0 0
1 13 VAL QG 1 no 100.0 100.0 24.863 24.863 0.000 40 11 no 0.000 0 0
1 14 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 GLU QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 17 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 20 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 21 GLY QA 10 no 100.0 100.0 0.769 0.769 0.000 18 4 no 0.001 0 0
1 22 PHE QB 19 no 100.0 100.0 3.133 3.133 0.000 13 4 no 0.000 0 0
1 23 ILE QG 18 no 100.0 100.0 0.278 0.278 0.000 13 2 no 0.000 0 0
1 24 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ASN QD 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 VAL QG 7 no 100.0 100.0 1.306 1.306 0.000 21 2 no 0.000 0 0
1 30 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 31 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 32 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 34 PHE QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 36 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 VAL QG 9 no 100.0 100.0 3.551 3.551 0.000 18 2 no 0.004 0 0
1 38 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QB 25 no 100.0 100.0 2.062 2.062 0.000 11 2 no 0.000 0 0
1 40 VAL QG 4 no 100.0 100.0 21.981 21.981 0.000 30 7 no 0.005 0 0
1 41 GLN QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 41 GLN QG 58 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 42 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 44 ILE QG 20 no 100.0 100.0 1.660 1.660 0.000 13 6 no 0.003 0 0
1 45 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 45 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 14 no 100.0 100.0 0.491 0.491 0.000 15 9 no 0.001 0 0
1 46 LEU QD 5 no 100.0 100.0 28.329 28.329 0.000 29 16 no 0.001 0 0
1 47 GLN QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 GLY QA 42 no 100.0 100.0 0.395 0.395 0.000 6 0 no 0.000 0 0
1 50 ASP QB 6 no 100.0 100.0 3.461 3.461 0.000 22 11 no 0.000 0 0
1 51 GLU QB 21 no 100.0 100.0 1.686 1.686 0.000 12 2 no 0.000 0 0
1 51 GLU QG 27 no 100.0 100.0 0.740 0.740 0.000 9 0 no 0.000 0 0
1 52 VAL QG 2 no 100.0 100.0 21.941 21.941 0.000 32 11 no 0.000 0 0
1 53 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 53 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.001 0 0
1 54 PHE QB 15 no 100.0 100.0 0.935 0.935 0.000 14 3 no 0.000 0 0
1 55 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 59 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QB 33 no 100.0 100.0 2.868 2.868 0.000 8 2 no 0.001 0 0
1 61 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 61 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QD 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 CYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 66 SER QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 CYS QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 70 VAL QG 3 no 100.0 100.0 13.801 13.801 0.000 31 12 no 0.000 0 0
1 71 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 72 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 72 ARG QD 13 no 100.0 100.0 3.902 3.902 0.000 15 8 no 0.001 0 0
1 72 ARG QG 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 73 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 74 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 75 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 76 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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