NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
404046 |
1wwv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wwv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.011
_Stereo_assign_list.Total_e_high_states 342.987
_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 MET QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 9 GLU QB 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 9 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.028 0 0
1 10 PRO QB 50 no 100.0 100.0 4.851 4.851 0.000 9 0 no 0.003 0 0
1 10 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 10 PRO QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 1 no 100.0 100.0 31.081 31.081 0.000 47 21 no 0.005 0 0
1 12 GLU QB 40 no 100.0 100.0 2.649 2.649 0.000 12 2 no 0.005 0 0
1 12 GLU QG 38 no 100.0 100.0 0.912 0.912 0.000 12 0 no 0.003 0 0
1 14 TRP QB 18 no 100.0 100.0 10.940 10.941 0.000 20 8 no 0.031 0 0
1 16 PRO QB 53 no 100.0 100.0 2.147 2.147 0.000 9 3 no 0.017 0 0
1 16 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 16 PRO QG 52 no 100.0 100.0 4.962 4.962 0.000 9 3 no 0.011 0 0
1 17 GLY QA 108 no 100.0 100.0 0.951 0.951 0.000 1 0 no 0.000 0 0
1 18 LYS QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 18 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.019 0 0
1 19 VAL QG 3 no 100.0 100.0 42.271 42.271 0.000 45 16 no 0.010 0 0
1 22 TRP QB 30 no 100.0 100.0 1.871 1.871 0.000 15 2 no 0.010 0 0
1 23 LEU QB 22 no 100.0 100.0 1.151 1.151 0.000 18 4 no 0.010 0 0
1 23 LEU QD 5 no 100.0 100.0 34.859 34.859 0.000 41 13 no 0.005 0 0
1 24 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 28 14 no 0.013 0 0
1 27 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 28 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 41 no 100.0 100.0 4.166 4.166 0.000 12 3 no 0.011 0 0
1 30 LEU QD 8 no 100.0 100.0 28.862 28.862 0.000 30 9 no 0.030 0 0
1 31 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 32 ASP QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QB 20 no 100.0 100.0 0.549 0.549 0.000 19 4 no 0.008 0 0
1 34 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 35 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 36 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 38 TRP QB 21 no 100.0 100.0 2.374 2.374 0.000 19 9 no 0.001 0 0
1 39 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QB 15 no 100.0 100.0 3.218 3.218 0.000 22 16 no 0.004 0 0
1 40 LEU QD 7 no 100.0 100.0 8.559 8.559 0.000 35 16 no 0.009 0 0
1 41 PRO QB 39 no 100.0 100.0 3.531 3.531 0.000 12 2 no 0.000 0 0
1 41 PRO QD 33 no 100.0 99.9 6.972 6.980 0.008 15 9 no 0.099 0 0
1 41 PRO QG 43 no 100.0 100.0 3.247 3.247 0.000 12 5 no 0.006 0 0
1 42 GLY QA 19 no 100.0 100.0 4.101 4.101 0.000 20 11 no 0.005 0 0
1 43 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 43 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 45 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 45 LEU QD 4 no 100.0 100.0 21.067 21.067 0.000 42 18 no 0.007 0 0
1 46 LEU QB 12 no 100.0 100.0 2.765 2.765 0.000 23 10 no 0.002 0 0
1 46 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 22 14 no 0.000 0 0
1 47 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.021 0 0
1 48 LEU QB 32 no 100.0 100.0 1.319 1.319 0.000 15 7 no 0.000 0 0
1 48 LEU QD 11 no 100.0 100.0 16.686 16.686 0.000 26 8 no 0.011 0 0
1 49 CYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 PRO QD 54 no 100.0 100.0 1.690 1.690 0.000 9 4 no 0.000 0 0
1 51 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 52 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 53 LEU QB 13 no 100.0 100.0 1.526 1.526 0.000 22 13 no 0.000 0 0
1 53 LEU QD 9 no 100.0 100.0 17.631 17.631 0.000 29 9 no 0.002 0 0
1 54 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 54 GLU QG 26 no 100.0 100.0 1.945 1.945 0.000 16 4 no 0.017 0 0
1 56 LEU QB 24 no 100.0 100.0 5.598 5.598 0.000 17 3 no 0.001 0 0
1 56 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.005 0 0
1 58 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 59 ARG QB 55 no 100.0 100.0 0.279 0.279 0.000 8 0 no 0.000 0 0
1 59 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 59 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 61 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.055 0 0
1 62 GLY QA 49 no 100.0 100.0 5.047 5.047 0.000 10 4 no 0.012 0 0
1 63 HIS QB 25 no 100.0 100.0 4.065 4.065 0.000 17 4 no 0.011 0 0
1 64 GLN QB 31 no 100.0 100.0 1.448 1.448 0.000 15 5 no 0.006 0 0
1 64 GLN QE 35 no 100.0 100.0 2.577 2.577 0.000 14 7 no 0.000 0 0
1 64 GLN QG 27 no 100.0 100.0 1.462 1.462 0.000 16 5 no 0.003 0 0
1 65 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 65 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 66 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.002 0 0
1 67 ILE QG 23 no 100.0 100.0 2.249 2.249 0.000 18 7 no 0.013 0 0
1 68 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 68 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0
1 69 GLY QA 77 no 100.0 100.0 1.829 1.829 0.000 4 0 no 0.000 0 0
1 70 GLY QA 29 no 100.0 100.0 2.970 2.970 0.000 15 2 no 0.021 0 0
1 71 VAL QG 2 no 100.0 100.0 31.282 31.282 0.000 46 16 no 0.011 0 0
1 72 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 16 no 100.0 100.0 2.363 2.363 0.000 21 10 no 0.001 0 0
1 74 LEU QD 6 no 100.0 100.0 7.787 7.787 0.000 35 12 no 0.035 0 0
1 75 GLN QB 37 no 100.0 100.0 2.437 2.437 0.000 13 3 no 0.004 0 0
1 75 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 77 LEU QB 51 no 100.0 100.0 1.751 1.751 0.000 9 3 no 0.034 0 0
1 77 LEU QD 42 no 100.0 100.0 0.980 0.980 0.000 12 4 no 0.000 0 0
1 78 SER QB 34 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.135 0 0
1 79 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 82 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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