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 |
|
|
454264 |
2yum   |
10193 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yum
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 84
_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 189.129
_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 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 11 TRP QB 10 no 100.0 100.0 3.069 3.069 0.000 25 10 no 0.008 0 0
1 13 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 14 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.010 0 0
1 15 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 16 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLN QG 27 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 17 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 18 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 19 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 19 LEU QD 3 no 100.0 100.0 18.661 18.661 0.000 39 13 no 0.005 0 0
1 20 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 GLN QB 50 no 100.0 100.0 1.549 1.549 0.000 7 3 no 0.005 0 0
1 21 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QB 13 no 100.0 100.0 4.388 4.388 0.000 21 5 no 0.001 0 0
1 22 LEU QD 1 no 100.0 100.0 30.008 30.008 0.000 44 13 no 0.016 0 0
1 23 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.001 0 0
1 23 LEU QD 8 no 100.0 100.0 16.118 16.118 0.000 25 6 no 0.003 0 0
1 24 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 25 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 25 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.003 0 0
1 25 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 26 TYR QB 16 no 100.0 100.0 0.493 0.493 0.000 19 11 no 0.002 0 0
1 27 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 PRO QD 37 no 100.0 100.0 1.138 1.138 0.000 9 2 no 0.029 0 0
1 27 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 51 no 100.0 100.0 1.469 1.469 0.000 7 4 no 0.000 0 0
1 29 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.008 0 0
1 29 GLU QG 33 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 30 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 30 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ARG QD 32 no 0.0 0.0 0.000 0.000 0.000 10 4 no 0.060 0 0
1 35 ARG QB 9 no 100.0 100.0 5.681 5.681 0.000 25 10 no 0.017 0 0
1 35 ARG QD 12 no 100.0 100.0 1.743 1.743 0.000 21 4 no 0.005 0 0
1 35 ARG QG 14 no 100.0 100.0 0.425 0.425 0.000 20 4 no 0.009 0 0
1 36 TRP QB 7 no 100.0 100.0 4.833 4.833 0.000 25 3 no 0.024 0 0
1 37 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 37 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 38 LYS QB 11 no 100.0 100.0 2.004 2.004 0.000 25 11 no 0.016 0 0
1 38 LYS QD 45 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 38 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.016 0 0
1 38 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 39 ILE QG 19 no 100.0 100.0 0.676 0.676 0.000 18 8 no 0.002 0 0
1 41 ASP QB 26 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.115 0 0
1 42 GLU QG 25 no 100.0 100.0 1.872 1.872 0.000 13 5 no 0.000 0 0
1 43 LEU QB 18 no 100.0 100.0 2.972 2.972 0.000 18 5 no 0.001 0 0
1 43 LEU QD 2 no 100.0 100.0 27.367 27.367 0.000 40 11 no 0.007 0 0
1 44 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 15 no 100.0 100.0 0.536 0.536 0.000 20 9 no 0.006 0 0
1 46 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.004 0 0
1 46 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.040 0 0
1 49 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QB 6 no 100.0 100.0 3.372 3.372 0.000 26 9 no 0.040 0 0
1 50 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 51 VAL QG 5 no 100.0 100.0 18.968 18.968 0.000 36 10 no 0.001 0 0
1 54 GLN QB 17 no 100.0 100.0 1.152 1.152 0.000 18 3 no 0.000 0 0
1 54 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 54 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 55 VAL QG 4 no 100.0 100.0 34.107 34.107 0.000 37 11 no 0.009 0 0
1 56 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 57 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 57 LYS QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.092 0 0
1 58 TYR QB 21 no 100.0 100.0 2.119 2.119 0.000 14 2 no 0.005 0 0
1 59 PHE QB 28 no 100.0 100.0 2.915 2.915 0.000 10 2 no 0.029 0 0
1 60 ILE QG 35 no 100.0 100.0 0.738 0.738 0.000 9 0 no 0.000 0 0
1 61 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 62 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 68 PRO QD 36 no 100.0 100.0 0.754 0.754 0.000 9 2 no 0.000 0 0
1 69 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
stop_
save_
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