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 |
|
|
461209 |
2dl3   |
11219 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 138.093
_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 6 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLY QA 21 no 100.0 100.0 1.808 1.808 0.000 15 4 no 0.006 0 0
1 8 ARG QB 20 no 0.0 0.0 0.000 0.000 0.000 16 6 no 0.012 0 0
1 9 PRO QB 29 no 100.0 100.0 2.804 2.804 0.000 12 5 no 0.000 0 0
1 9 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.024 0 0
1 11 ARG QB 39 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 11 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 13 LYS QB 10 no 100.0 100.0 2.230 2.230 0.000 19 2 no 0.000 0 0
1 13 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 14 PHE QB 41 no 100.0 100.0 0.743 0.743 0.000 7 0 no 0.000 0 0
1 15 ASP QB 65 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 16 PHE QB 15 no 100.0 100.0 2.213 2.213 0.000 17 5 no 0.007 0 0
1 17 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 18 no 100.0 100.0 1.228 1.228 0.000 16 0 no 0.004 0 0
1 23 GLU QG 14 no 100.0 100.0 0.830 0.830 0.000 18 4 no 0.006 0 0
1 24 LEU QB 9 no 100.0 100.0 1.575 1.575 0.000 20 10 no 0.005 0 0
1 24 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.007 0 0
1 25 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 PRO QG 46 no 100.0 100.0 0.982 0.982 0.000 6 0 no 0.008 0 0
1 26 LEU QB 16 no 100.0 100.0 1.448 1.448 0.000 17 7 no 0.002 0 0
1 26 LEU QD 1 no 100.0 100.0 28.606 28.606 0.000 37 18 no 0.007 0 0
1 27 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 27 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 28 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 30 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.008 0 0
1 31 ILE QG 40 no 100.0 100.0 0.637 0.637 0.000 7 0 no 0.000 0 0
1 32 VAL QG 2 no 100.0 100.0 19.641 19.641 0.000 30 5 no 0.003 0 0
1 33 TYR QB 23 no 100.0 100.0 4.406 4.406 0.000 14 5 no 0.006 0 0
1 34 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 35 TYR QB 31 no 100.0 100.0 0.805 0.805 0.000 11 3 no 0.000 0 0
1 36 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 GLN QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 39 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 41 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 42 TRP QB 3 no 100.0 100.0 2.371 2.371 0.000 28 4 no 0.002 0 0
1 43 TYR QB 12 no 100.0 100.0 4.193 4.193 0.000 18 0 no 0.000 0 0
1 44 GLU QB 8 no 100.0 100.0 0.716 0.716 0.000 22 5 no 0.000 0 0
1 45 GLY QA 13 no 100.0 100.0 4.197 4.197 0.000 18 3 no 0.000 0 0
1 46 GLU QB 27 no 100.0 100.0 4.250 4.250 0.000 12 4 no 0.002 0 0
1 46 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 47 HIS QB 25 no 100.0 100.0 2.589 2.589 0.000 14 8 no 0.003 0 0
1 50 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 51 VAL QG 5 no 100.0 100.0 20.777 20.777 0.000 26 6 no 0.000 0 0
1 52 GLY QA 24 no 100.0 100.0 1.271 1.271 0.000 14 7 no 0.000 0 0
1 53 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 PHE QB 30 no 100.0 100.0 1.451 1.451 0.000 12 7 no 0.000 0 0
1 55 PRO QB 35 no 100.0 100.0 1.330 1.330 0.000 9 1 no 0.000 0 0
1 55 PRO QD 11 no 100.0 100.0 2.263 2.263 0.000 19 8 no 0.000 0 0
1 55 PRO QG 32 no 100.0 100.0 2.881 2.881 0.000 10 0 no 0.000 0 0
1 56 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 TYR QB 22 no 100.0 100.0 3.825 3.825 0.000 15 6 no 0.000 0 0
1 59 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 60 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 LEU QD 6 no 100.0 100.0 6.699 6.699 0.000 23 6 no 0.004 0 0
1 62 LEU QB 34 no 100.0 100.0 0.826 0.826 0.000 10 6 no 0.000 0 0
1 62 LEU QD 7 no 100.0 100.0 8.500 8.500 0.000 23 7 no 0.000 0 0
1 64 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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