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 |
|
|
556785 |
2lxg   |
20048 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 17
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.874
_Stereo_assign_list.Total_e_high_states 7.466
_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 1 CYS QB 15 no 5.0 96.0 0.002 0.002 0.000 4 0 no 0.041 0 0
1 2 CYS QB 4 no 100.0 100.0 1.098 1.099 0.000 11 2 no 0.042 0 0
1 3 ASN QB 10 no 70.0 99.9 0.127 0.127 0.000 8 0 no 0.039 0 0
1 3 ASN QD 17 no 90.0 100.0 0.498 0.498 0.000 3 0 no 0.000 0 0
1 4 CYS QB 9 no 100.0 99.9 1.730 1.732 0.001 8 0 no 0.087 0 0
1 6 SER QB 5 no 100.0 99.9 0.793 0.794 0.001 11 3 no 0.043 0 0
1 7 LYS QD 16 no 30.0 87.3 0.002 0.002 0.000 3 0 no 0.061 0 0
1 8 TRP QB 11 no 100.0 100.0 0.547 0.547 0.000 7 1 no 0.024 0 0
1 9 CYS QB 1 no 100.0 4.8 0.043 0.903 0.860 17 4 yes 0.943 0 20
1 10 ARG QB 3 no 100.0 98.8 0.523 0.529 0.007 13 2 no 0.094 0 0
1 10 ARG QD 14 no 55.0 95.5 0.007 0.008 0.000 4 0 no 0.060 0 0
1 10 ARG QG 12 no 95.0 99.9 0.242 0.242 0.000 7 2 no 0.039 0 0
1 11 ASP QB 6 no 90.0 100.0 0.143 0.143 0.000 10 0 no 0.010 0 0
1 12 HIS QB 2 no 100.0 100.0 0.480 0.480 0.000 13 0 no 0.023 0 0
1 13 SER QB 8 no 65.0 99.5 0.354 0.356 0.002 9 0 no 0.097 0 0
1 15 CYS QB 13 no 80.0 77.7 0.001 0.001 0.000 6 0 no 0.069 0 0
1 16 CYS QB 7 no 35.0 34.6 0.001 0.004 0.002 10 4 no 0.110 0 0
stop_
save_
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