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 |
|
|
373068 |
1djm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1djm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 27
_Stereo_assign_list.Total_e_low_states 0.028
_Stereo_assign_list.Total_e_high_states 32.594
_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 LYS QD 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 5 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.082 0 0
1 6 LEU QD 12 no 100.0 100.0 1.113 1.113 0.000 10 0 no 0.000 0 0
1 7 LYS QB 22 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 9 LEU QD 2 no 100.0 100.0 1.974 1.974 0.000 17 2 no 0.000 0 0
1 10 VAL QG 20 no 100.0 100.0 1.791 1.791 0.000 7 0 no 0.000 0 0
1 11 VAL QG 18 no 100.0 100.0 1.573 1.573 0.000 8 1 no 0.000 0 0
1 14 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 17 MET QB 68 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.081 0 0
1 17 MET QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 1 no 100.0 100.0 2.437 2.437 0.000 17 2 no 0.000 0 0
1 22 ARG QB 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 23 ASN QB 31 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 24 LEU QD 17 no 100.0 100.0 1.805 1.805 0.000 8 0 no 0.000 0 0
1 25 LEU QD 4 no 100.0 100.0 0.348 0.348 0.000 16 5 no 0.000 0 0
1 27 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.084 0 0
1 28 LEU QD 11 no 85.2 100.0 0.407 0.407 0.000 10 0 no 0.000 0 0
1 32 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QB 30 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.088 0 0
1 35 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 60 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.099 0 0
1 38 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 25 no 100.0 100.0 1.517 1.517 0.000 5 0 no 0.000 0 0
1 41 ASP QB 21 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.082 0 0
1 43 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 43 LEU QD 10 no 92.6 100.0 0.081 0.081 0.000 10 0 no 0.000 0 0
1 45 LYS QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 46 LEU QD 14 no 100.0 100.0 0.965 0.965 0.000 9 2 no 0.000 0 0
1 51 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 19 no 100.0 100.0 0.734 0.734 0.000 8 4 no 0.000 0 0
1 58 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 ASN QB 54 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 64 ASP QB 28 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.086 0 0
1 66 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 6 no 100.0 100.0 0.585 0.585 0.000 12 1 no 0.000 0 0
1 67 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 68 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 LEU QD 9 no 100.0 100.0 3.219 3.219 0.000 10 0 no 0.000 0 0
1 69 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 3 no 100.0 100.0 5.829 5.829 0.000 17 3 no 0.000 0 0
1 72 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 MET QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QD 23 no 96.3 100.0 0.266 0.266 0.000 6 2 no 0.000 0 0
1 83 VAL QG 15 no 70.4 100.0 0.088 0.088 0.000 9 3 no 0.000 0 0
1 84 LEU QD 13 no 100.0 100.0 3.639 3.639 0.000 10 1 no 0.000 0 0
1 86 VAL QG 7 no 100.0 100.0 0.293 0.293 0.000 11 3 no 0.000 0 0
1 93 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLN QB 43 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 100 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 24 no 100.0 100.0 0.876 0.876 0.000 5 0 no 0.000 0 0
1 108 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 116 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QD 16 no 74.1 100.0 0.036 0.036 0.000 9 4 no 0.000 0 0
1 119 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LEU QD 5 no 100.0 100.0 0.318 0.318 0.000 15 3 no 0.000 0 0
1 121 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 124 PHE QB 26 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.075 0 0
1 127 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LEU QD 8 no 100.0 100.0 2.673 2.673 0.000 10 0 no 0.000 0 0
1 129 MET QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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