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 |
|
|
407825 |
1yjr   |
6483 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yjr
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 30
_Stereo_assign_list.Total_e_low_states 0.028
_Stereo_assign_list.Total_e_high_states 0.028
_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 4 GLY QA 63 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.005 0 0
1 5 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 6 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 6 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 7 GLU QG 25 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.130 0 0
1 8 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 9 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 10 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 28 4 no 0.000 0 0
1 11 ARG QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 MET QB 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.105 0 0
1 13 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 15 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 18 CYS QB 4 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.053 0 0
1 19 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 20 HIS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.021 0 0
1 21 LYS QB 3 no 100.0 0.0 0.000 0.000 0.000 26 8 no 0.000 0 0
1 21 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 22 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 23 GLU QB 30 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.139 0 0
1 24 SER QB 45 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 25 SER QB 8 no 100.0 0.0 0.000 0.002 0.002 22 16 no 0.078 0 0
1 26 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 28 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 29 HIS QB 16 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.029 0 0
1 31 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 32 ILE QG 21 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.087 0 0
1 33 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 34 TYR QB 15 no 100.0 0.0 0.000 0.002 0.002 16 8 no 0.102 0 0
1 35 CYS QB 7 no 0.0 0.0 0.000 0.000 0.000 22 4 no 0.050 0 0
1 37 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 39 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 42 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 42 ASN QD 14 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.043 0 0
1 43 LYS QB 19 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.076 0 0
1 43 LYS QE 11 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.057 0 0
1 45 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LYS QB 10 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 47 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.022 0 0
1 48 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 49 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 50 PRO QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.008 0 0
1 51 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 28 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.101 0 0
1 54 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QG 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 57 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 58 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 63 GLU QG 35 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.099 0 0
1 64 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 65 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.000 0 0
1 67 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.054 0 0
1 68 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 SER QB 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.103 0 0
1 71 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 49 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 74 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
stop_
save_
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