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 |
|
|
419591 |
2ed0   |
11155 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ed0
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 0.000
_Stereo_assign_list.Total_e_high_states 137.787
_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 8 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 PRO QB 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QD 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 TRP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 22 no 100.0 100.0 1.005 1.005 0.000 10 1 no 0.000 0 0
1 13 PRO QD 12 no 100.0 100.0 0.604 0.604 0.000 18 8 no 0.000 0 0
1 13 PRO QG 11 no 100.0 100.0 1.918 1.918 0.000 18 6 no 0.000 0 0
1 14 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 44 no 100.0 100.0 1.011 1.011 0.000 6 1 no 0.000 0 0
1 19 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 19 LYS QE 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 20 VAL QG 5 no 100.0 100.0 23.465 23.465 0.000 28 6 no 0.000 0 0
1 21 VAL QG 16 no 100.0 100.0 20.637 20.637 0.000 15 3 no 0.001 0 0
1 23 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 25 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 20 no 100.0 100.0 1.889 1.889 0.000 11 0 no 0.000 0 0
1 28 LYS QB 14 no 100.0 100.0 1.577 1.577 0.000 17 6 no 0.000 0 0
1 28 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 28 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 30 LYS QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 33 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 33 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 LEU QB 8 no 100.0 100.0 1.027 1.027 0.000 19 8 no 0.001 0 0
1 34 LEU QD 1 no 100.0 100.0 12.147 12.147 0.000 41 16 no 0.000 0 0
1 35 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLY QA 34 no 100.0 100.0 2.681 2.681 0.000 7 3 no 0.000 0 0
1 41 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 42 ILE QG 7 no 100.0 100.0 2.163 2.163 0.000 19 7 no 0.000 0 0
1 43 TYR QB 15 no 100.0 100.0 4.247 4.247 0.000 17 10 no 0.002 0 0
1 44 VAL QG 2 no 100.0 100.0 15.127 15.127 0.000 33 7 no 0.003 0 0
1 45 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 LYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ASN QB 37 no 100.0 100.0 0.741 0.741 0.000 6 0 no 0.000 0 0
1 48 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 49 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 53 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 54 GLU QB 13 no 100.0 100.0 4.487 4.487 0.000 17 2 no 0.000 0 0
1 54 GLU QG 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.002 0 0
1 55 GLY QA 6 no 100.0 100.0 2.204 2.204 0.000 24 6 no 0.000 0 0
1 56 VAL QG 4 no 100.0 100.0 19.470 19.470 0.000 30 13 no 0.002 0 0
1 57 MET QB 18 no 100.0 100.0 2.149 2.149 0.000 14 7 no 0.000 0 0
1 57 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.001 0 0
1 59 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 60 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 GLY QA 19 no 100.0 100.0 1.383 1.383 0.000 13 5 no 0.000 0 0
1 63 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 PHE QB 9 no 100.0 100.0 2.279 2.279 0.000 19 9 no 0.001 0 0
1 65 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 65 PRO QG 21 no 100.0 100.0 1.271 1.271 0.000 10 1 no 0.000 0 0
1 66 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 69 VAL QG 3 no 100.0 100.0 14.303 14.303 0.000 31 7 no 0.001 0 0
1 72 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 75 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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