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 |
|
|
566997 |
2lz3   |
18649 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lz3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 21
_Stereo_assign_list.Total_e_low_states 0.238
_Stereo_assign_list.Total_e_high_states 53.411
_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 ILE QG 18 no 100.0 99.9 1.513 1.514 0.002 5 1 no 0.086 0 0
1 5 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 10 no 100.0 100.0 4.118 4.120 0.002 8 1 no 0.086 0 0
1 8 MET QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 VAL QG 8 no 100.0 100.0 1.981 1.982 0.000 8 0 no 0.054 0 0
1 12 VAL QG 14 no 100.0 94.9 0.824 0.869 0.044 7 0 no 0.345 0 0
1 13 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ILE QG 24 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.324 0 0
1 17 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 26 no 100.0 99.6 3.019 3.030 0.011 3 0 no 0.217 0 0
1 19 VAL QG 2 no 100.0 100.0 10.004 10.005 0.001 12 1 no 0.089 0 0
1 22 LEU QB 6 no 100.0 99.2 2.718 2.739 0.021 9 3 no 0.248 0 0
1 22 LEU QD 12 no 100.0 99.3 0.966 0.973 0.007 8 2 no 0.223 0 0
1 23 VAL QG 4 no 100.0 98.8 1.451 1.469 0.018 9 0 no 0.336 0 0
1 25 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 LYS QG 22 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.330 0 0
2 4 ILE QG 17 no 100.0 99.9 1.512 1.514 0.002 5 1 no 0.081 0 0
2 5 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 LEU QD 9 no 100.0 100.0 4.115 4.117 0.002 8 1 no 0.081 0 0
2 8 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 VAL QG 7 no 100.0 100.0 1.979 1.980 0.000 8 0 no 0.049 0 0
2 12 VAL QG 13 no 100.0 95.6 0.853 0.893 0.039 7 0 no 0.314 0 0
2 13 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 ILE QG 21 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.323 0 0
2 17 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 18 ILE QG 25 no 100.0 99.6 3.016 3.027 0.011 3 0 no 0.217 0 0
2 19 VAL QG 1 no 100.0 100.0 9.974 9.975 0.001 12 1 no 0.083 0 0
2 22 LEU QB 5 no 100.0 99.2 2.716 2.737 0.021 9 3 no 0.240 0 0
2 22 LEU QD 11 no 100.0 99.3 0.961 0.968 0.007 8 2 no 0.225 0 0
2 23 VAL QG 3 no 100.0 98.8 1.453 1.471 0.018 9 0 no 0.336 0 0
2 25 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 27 LYS QG 19 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.330 0 0
stop_
save_
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