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 |
|
|
652614 |
6szf   |
34440 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6szf
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 5
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 41.762
_Stereo_assign_list.Total_e_high_states 50.602
_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 5 ARG QB 2 no 100.0 42.6 0.280 0.656 0.377 16 4 yes 0.612 0 10
1 5 ARG QG 8 no 100.0 79.7 1.484 1.861 0.378 12 4 no 0.027 0 0
1 6 HIS QB 11 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 8 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 23 no 100.0 99.8 1.132 1.134 0.002 5 0 no 0.078 0 0
1 11 GLU QG 22 no 70.0 100.0 0.059 0.059 0.000 5 0 no 0.000 0 0
1 12 VAL QG 1 no 50.0 100.0 0.019 0.019 0.000 19 2 no 0.000 0 0
1 14 HIS QB 15 no 100.0 96.2 0.464 0.483 0.018 9 0 no 0.145 0 0
1 15 GLN QB 18 no 20.0 74.3 0.045 0.060 0.016 8 0 no 0.213 0 0
1 15 GLN QE 24 no 10.0 66.8 0.476 0.713 0.237 5 2 yes 1.452 1 1
1 16 LYS QB 7 no 100.0 100.0 0.748 0.748 0.000 12 0 no 0.026 0 0
1 17 LEU QD 5 no 0.0 0.0 0.000 33.884 33.884 13 0 yes 5.953 25 29
1 22 GLU QB 14 no 100.0 6.1 0.024 0.398 0.373 10 4 no 0.037 0 0
1 22 GLU QG 13 no 100.0 0.0 0.000 0.373 0.373 10 4 yes 0.609 0 10
1 24 VAL QG 4 no 100.0 100.0 0.406 0.406 0.000 13 0 no 0.000 0 0
1 26 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ASN QB 16 no 40.0 100.0 0.006 0.006 0.000 9 3 no 0.000 0 0
1 27 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 28 LYS QB 12 no 0.0 0.0 0.000 0.025 0.025 10 2 no 0.237 0 0
1 28 LYS QG 19 no 100.0 93.6 0.357 0.381 0.025 8 2 no 0.237 0 0
1 31 ILE QG 3 no 100.0 27.7 2.317 8.358 6.042 13 0 yes 2.147 16 34
1 32 ILE QG 10 no 90.0 97.2 0.344 0.354 0.010 10 0 no 0.277 0 0
1 34 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 MET QB 6 no 100.0 99.4 0.680 0.684 0.004 12 0 no 0.052 0 0
1 36 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 40 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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