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 |
|
|
641874 |
6k8q   |
36264 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k8q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_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 0.003
_Stereo_assign_list.Total_e_high_states 40.777
_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 5 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 6 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 8 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 ASN QD 23 no 100.0 100.0 0.967 0.967 0.000 8 0 no 0.002 0 0
1 9 ARG QG 22 no 100.0 100.0 0.444 0.444 0.000 8 0 no 0.000 0 0
1 11 VAL QG 1 no 100.0 0.0 0.000 0.001 0.001 18 0 no 0.040 0 0
1 13 MET QB 35 no 100.0 100.0 2.453 2.453 0.000 6 1 no 0.011 0 0
1 13 MET QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 VAL QG 3 no 100.0 100.0 9.865 9.865 0.000 15 1 no 0.000 0 0
1 15 GLU QB 24 no 100.0 100.0 0.652 0.652 0.000 8 1 no 0.003 0 0
1 17 ASN QD 2 no 100.0 100.0 0.518 0.518 0.000 17 6 no 0.014 0 0
1 19 ASP QB 4 no 100.0 100.0 2.434 2.434 0.000 13 4 no 0.008 0 0
1 20 ILE QG 11 no 100.0 100.0 1.703 1.703 0.000 10 4 no 0.000 0 0
1 23 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 38 no 100.0 100.0 0.877 0.877 0.000 5 0 no 0.015 0 0
1 25 GLN QE 5 no 100.0 100.0 2.002 2.002 0.000 13 6 no 0.045 0 0
1 25 GLN QG 14 no 100.0 100.0 1.778 1.779 0.000 9 2 no 0.045 0 0
1 27 ASP QB 20 no 100.0 100.0 2.354 2.354 0.000 8 0 no 0.010 0 0
1 29 GLY QA 9 no 100.0 100.0 1.135 1.135 0.000 10 0 no 0.014 0 0
1 30 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLY QA 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 33 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 34 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 34 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 36 no 100.0 100.0 0.697 0.697 0.000 6 3 no 0.000 0 0
1 36 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.049 0 0
1 39 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 40 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 42 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 48 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 53 PRO QB 47 no 100.0 100.0 0.644 0.644 0.000 4 0 no 0.020 0 0
1 54 ILE QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 55 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 56 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 59 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 63 GLU QB 27 no 100.0 100.0 0.555 0.555 0.000 7 0 no 0.014 0 0
1 63 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 71 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 GLU QB 57 no 100.0 100.0 0.322 0.322 0.000 3 0 no 0.012 0 0
1 75 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 76 SER QB 18 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 77 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 79 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 80 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 83 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 85 LEU QB 13 no 100.0 100.0 1.304 1.304 0.000 9 0 no 0.004 0 0
1 85 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 86 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 95 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 96 PRO QD 26 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.013 0 0
1 97 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QB 8 no 100.0 100.0 2.126 2.126 0.000 11 0 no 0.016 0 0
1 99 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASN QB 7 no 100.0 100.0 1.717 1.717 0.000 11 0 no 0.027 0 0
1 101 MET QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 102 TYR QB 37 no 100.0 100.0 1.962 1.962 0.000 5 0 no 0.005 0 0
1 103 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 106 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 108 GLU QB 56 no 100.0 100.0 1.211 1.211 0.000 3 0 no 0.000 0 0
1 109 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QB 12 no 100.0 100.0 1.219 1.219 0.000 9 0 no 0.000 0 0
1 113 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 114 ILE QG 15 no 100.0 100.0 1.834 1.834 0.000 8 0 no 0.004 0 0
1 115 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
stop_
save_
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