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 |
|
|
585486 |
4uzx   |
25214 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4uzx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 0.041
_Stereo_assign_list.Total_e_high_states 29.691
_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 LEU QB 15 no 100.0 100.0 0.293 0.293 0.000 16 4 no 0.032 0 0
1 4 LEU QD 11 no 85.0 99.9 0.117 0.117 0.000 19 4 no 0.024 0 0
1 14 LEU QB 22 no 100.0 67.0 0.014 0.021 0.007 13 3 no 0.113 0 0
1 16 LEU QD 9 no 95.0 99.6 2.125 2.134 0.008 20 1 no 0.223 0 0
1 17 LEU QB 13 no 100.0 99.1 0.052 0.052 0.000 17 4 no 0.064 0 0
1 17 LEU QD 5 no 100.0 100.0 2.475 2.475 0.000 23 6 no 0.020 0 0
1 18 ASN QB 18 no 100.0 99.9 2.165 2.166 0.001 15 4 no 0.051 0 0
1 18 ASN QD 7 no 15.0 56.1 0.002 0.004 0.002 21 7 no 0.062 0 0
1 21 LEU QB 12 no 100.0 99.0 0.097 0.098 0.001 17 4 no 0.060 0 0
1 21 LEU QD 1 no 100.0 100.0 5.656 5.657 0.001 40 16 no 0.058 0 0
1 25 ASN QD 10 no 100.0 78.2 0.000 0.000 0.000 20 4 no 0.014 0 0
1 27 PHE QB 25 no 100.0 100.0 0.010 0.010 0.000 11 0 no 0.000 0 0
1 29 GLN QE 16 no 30.0 100.0 0.264 0.264 0.000 15 3 no 0.011 0 0
1 31 GLN QE 21 no 25.0 100.0 0.001 0.001 0.000 13 0 no 0.000 0 0
1 37 LEU QB 14 no 100.0 100.0 1.774 1.774 0.000 17 6 no 0.026 0 0
1 37 LEU QD 2 no 100.0 99.9 6.810 6.815 0.005 38 13 no 0.094 0 0
1 38 GLN QE 6 no 20.0 59.5 0.012 0.020 0.008 22 6 no 0.107 0 0
1 40 GLN QE 4 no 5.0 85.7 0.004 0.005 0.001 27 10 no 0.072 0 0
1 42 ASN QD 19 no 60.0 99.3 0.051 0.051 0.000 14 2 no 0.078 0 0
1 47 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 51 LEU QD 23 no 100.0 100.0 1.234 1.234 0.000 12 0 no 0.061 0 0
1 52 ASN QD 28 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 53 SER QB 24 no 100.0 100.0 1.640 1.640 0.000 11 0 no 0.000 0 0
1 55 LEU QB 20 no 90.0 99.9 0.098 0.098 0.000 14 4 no 0.043 0 0
1 59 LEU QB 17 no 100.0 99.9 1.118 1.120 0.002 15 4 no 0.068 0 0
1 59 LEU QD 3 no 100.0 100.0 1.725 1.726 0.000 30 5 no 0.024 0 0
1 61 LEU QD 8 no 95.0 99.8 1.911 1.915 0.004 20 0 no 0.139 0 0
1 66 ASN QD 27 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.043 0 0
stop_
save_
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