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 |
|
|
461254 |
2dl5   |
11222 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_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 237.194
_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 9 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QB 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 10 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 10 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 11 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 12 TYR QB 46 no 100.0 100.0 2.527 2.527 0.000 9 0 no 0.002 0 0
1 13 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 14 LEU QB 13 no 100.0 100.0 3.293 3.293 0.000 24 9 no 0.001 0 0
1 14 LEU QD 8 no 100.0 100.0 5.011 5.011 0.000 29 12 no 0.000 0 0
1 16 CYS QB 11 no 100.0 100.0 0.747 0.747 0.000 25 11 no 0.004 0 0
1 18 VAL QG 1 no 100.0 100.0 33.557 33.557 0.000 42 10 no 0.000 0 0
1 19 VAL QG 5 no 100.0 100.0 21.250 21.250 0.000 32 9 no 0.000 0 0
1 20 TYR QB 35 no 100.0 100.0 1.495 1.495 0.000 14 5 no 0.000 0 0
1 21 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 TYR QB 29 no 100.0 100.0 2.113 2.113 0.000 15 4 no 0.001 0 0
1 23 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 25 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QB 54 no 100.0 100.0 1.508 1.508 0.000 8 2 no 0.001 0 0
1 27 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 GLU QB 27 no 100.0 100.0 0.985 0.985 0.000 16 0 no 0.000 0 0
1 29 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 30 LEU QB 18 no 100.0 100.0 1.738 1.738 0.000 20 8 no 0.001 0 0
1 30 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 34 16 no 0.004 0 0
1 32 ILE QG 23 no 100.0 100.0 2.340 2.340 0.000 19 7 no 0.001 0 0
1 33 GLU QB 45 no 100.0 99.9 0.549 0.549 0.001 9 0 no 0.036 0 0
1 34 GLU QG 30 no 100.0 100.0 2.675 2.675 0.000 14 0 no 0.000 0 0
1 35 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 38 LEU QB 15 no 100.0 100.0 1.527 1.527 0.000 22 10 no 0.000 0 0
1 38 LEU QD 9 no 100.0 100.0 25.413 25.413 0.000 28 10 no 0.004 0 0
1 39 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 40 VAL QG 6 no 100.0 100.0 20.107 20.107 0.000 31 6 no 0.005 0 0
1 41 ILE QG 19 no 100.0 100.0 5.827 5.827 0.000 20 9 no 0.000 0 0
1 42 GLU QB 20 no 100.0 100.0 3.196 3.196 0.000 20 11 no 0.017 0 0
1 42 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 43 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 45 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 MET QB 39 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 48 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 TRP QB 12 no 100.0 100.0 2.885 2.885 0.000 24 7 no 0.004 0 0
1 50 VAL QG 3 no 100.0 100.0 10.406 10.406 0.000 34 8 no 0.000 0 0
1 51 LYS QB 7 no 100.0 100.0 3.013 3.014 0.000 30 12 no 0.031 0 0
1 51 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 51 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.015 0 0
1 51 LYS QG 21 no 100.0 100.0 4.897 4.897 0.000 19 4 no 0.001 0 0
1 53 ARG QB 25 no 100.0 100.0 1.187 1.187 0.000 17 6 no 0.000 0 0
1 53 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.002 0 0
1 53 ARG QG 22 no 100.0 100.0 2.069 2.069 0.000 19 7 no 0.003 0 0
1 54 ASN QB 26 no 100.0 100.0 1.327 1.327 0.000 17 9 no 0.004 0 0
1 54 ASN QD 14 no 100.0 100.0 2.322 2.322 0.000 24 12 no 0.000 0 0
1 55 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 55 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 GLY QA 41 no 100.0 100.0 1.523 1.523 0.000 12 8 no 0.008 0 0
1 58 GLN QB 28 no 100.0 100.0 1.746 1.746 0.000 16 9 no 0.003 0 0
1 58 GLN QE 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.005 0 0
1 60 GLY QA 24 no 100.0 100.0 3.122 3.122 0.000 17 5 no 0.003 0 0
1 61 TYR QB 37 no 100.0 100.0 3.014 3.014 0.000 12 3 no 0.008 0 0
1 62 VAL QG 10 no 100.0 100.0 18.365 18.365 0.000 25 6 no 0.002 0 0
1 63 PRO QD 33 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 63 PRO QG 31 no 100.0 100.0 4.179 4.179 0.000 14 2 no 0.004 0 0
1 64 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 65 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.068 0 0
1 66 TYR QB 16 no 100.0 100.0 5.282 5.282 0.000 22 11 no 0.002 0 0
1 67 LEU QB 17 no 100.0 100.0 2.291 2.291 0.000 20 8 no 0.000 0 0
1 67 LEU QD 2 no 100.0 100.0 30.453 30.453 0.000 36 16 no 0.002 0 0
1 68 GLN QB 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.020 0 0
1 68 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 69 PHE QB 57 no 100.0 100.0 1.224 1.224 0.000 7 5 no 0.000 0 0
1 70 PRO QD 36 no 100.0 100.0 1.018 1.018 0.000 14 10 no 0.000 0 0
1 70 PRO QG 56 no 100.0 100.0 1.011 1.011 0.000 7 5 no 0.002 0 0
stop_
save_
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