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 |
|
|
628200 |
5w3g   |
30303 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5w3g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 10
_Stereo_assign_list.Total_e_low_states 0.001
_Stereo_assign_list.Total_e_high_states 340.379
_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 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 12 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 12 LEU QD 5 no 100.0 100.0 4.942 4.942 0.000 21 9 no 0.008 0 0
1 13 TYR QD 24 no 100.0 100.0 43.713 43.713 0.000 8 2 no 0.004 0 0
1 13 TYR QE 37 no 100.0 100.0 26.788 26.788 0.000 5 4 no 0.003 0 0
1 14 GLN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 14 GLN QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PHE QB 27 no 100.0 100.0 1.611 1.611 0.000 7 3 no 0.002 0 0
1 15 PHE QD 34 no 100.0 100.0 15.024 15.024 0.000 6 4 no 0.002 0 0
1 15 PHE QE 90 no 100.0 100.0 4.373 4.373 0.000 1 1 no 0.000 0 0
1 16 LEU QB 16 no 100.0 100.0 0.884 0.884 0.000 10 3 no 0.002 0 0
1 16 LEU QD 2 no 100.0 100.0 15.241 15.241 0.000 24 11 no 0.006 0 0
1 17 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.002 0 0
1 18 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 19 LEU QD 53 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 21 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 22 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 32 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.013 0 0
1 33 ASP QB 7 no 100.0 100.0 2.230 2.230 0.000 15 6 no 0.013 0 0
1 34 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 36 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 36 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 37 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 39 PHE QB 35 no 100.0 100.0 0.691 0.691 0.000 5 0 no 0.002 0 0
1 39 PHE QD 89 no 100.0 100.0 0.843 0.843 0.000 1 0 no 0.000 0 0
1 40 GLN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 41 PHE QD 50 no 100.0 100.0 9.804 9.804 0.000 4 1 no 0.005 0 0
1 41 PHE QE 32 no 100.0 100.0 8.692 8.692 0.000 6 4 no 0.002 0 0
1 44 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 HIS QB 76 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 47 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 49 LEU QB 20 no 100.0 100.0 1.274 1.274 0.000 9 0 no 0.000 0 0
1 51 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 53 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 56 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 57 LYS QE 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 60 ARG QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 63 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.003 0 0
1 63 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 65 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 TYR QD 26 no 100.0 100.0 7.157 7.157 0.000 7 0 no 0.006 0 0
1 65 TYR QE 88 no 50.0 100.0 0.025 0.025 0.000 1 0 no 0.001 0 0
1 66 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 66 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 67 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 68 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 72 LEU QB 6 no 100.0 100.0 4.615 4.615 0.000 19 8 no 0.008 0 0
1 72 LEU QD 4 no 90.0 0.0 0.000 0.000 0.000 22 14 no 0.008 0 0
1 73 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 TYR QB 12 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.012 0 0
1 75 TYR QD 10 no 100.0 100.0 41.787 41.787 0.000 13 7 no 0.018 0 0
1 75 TYR QE 21 no 100.0 100.0 36.323 36.323 0.000 9 3 no 0.005 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 0.000 0 0
1 80 GLU QB 36 no 80.0 100.0 3.665 3.665 0.000 5 3 no 0.005 0 0
1 80 GLU QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 81 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.016 0 0
1 82 LYS QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.007 0 0
1 85 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 LEU QD 14 no 0.0 0.0 0.000 0.000 0.000 12 8 no 0.005 0 0
1 90 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.004 0 0
1 90 TYR QD 17 no 100.0 100.0 9.189 9.189 0.000 10 4 no 0.013 0 0
1 90 TYR QE 22 no 100.0 100.0 43.017 43.017 0.000 9 5 no 0.015 0 0
1 91 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 92 PHE QB 8 no 100.0 100.0 3.594 3.594 0.000 15 9 no 0.005 0 0
1 92 PHE QD 13 no 100.0 100.0 16.332 16.332 0.000 12 7 no 0.005 0 0
1 92 PHE QE 18 no 100.0 100.0 31.611 31.611 0.000 10 5 no 0.002 0 0
1 94 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 1 no 100.0 100.0 6.953 6.953 0.000 38 19 no 0.006 0 0
1 97 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 97 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.003 0 0
1 98 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 102 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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