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 |
|
|
584429 |
2muq   |
25229 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2muq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 10
_Stereo_assign_list.Total_e_low_states 0.004
_Stereo_assign_list.Total_e_high_states 105.615
_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 8 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 9 ARG QB 20 no 100.0 100.0 2.391 2.391 0.000 9 3 no 0.016 0 0
1 9 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 10 SER QB 11 no 100.0 100.0 3.300 3.301 0.001 17 2 no 0.041 0 0
1 11 CYS QB 4 no 100.0 100.0 8.062 8.062 0.000 36 14 no 0.019 0 0
1 12 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 9 no 100.0 100.0 0.697 0.697 0.000 22 8 no 0.007 0 0
1 12 PRO QG 33 no 100.0 100.0 1.074 1.074 0.000 4 0 no 0.000 0 0
1 13 MET QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 14 CYS QB 22 no 100.0 99.9 1.152 1.153 0.001 8 0 no 0.033 0 0
1 15 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LYS QB 12 no 100.0 99.9 1.122 1.122 0.001 17 4 no 0.050 0 0
1 16 LYS QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 16 LYS QG 15 no 100.0 100.0 0.573 0.573 0.000 11 4 no 0.005 0 0
1 17 GLU QG 24 no 100.0 99.9 0.699 0.700 0.001 7 2 no 0.051 0 0
1 18 PHE QB 7 no 100.0 100.0 4.741 4.741 0.000 30 14 no 0.013 0 0
1 20 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 10 no 100.0 100.0 2.396 2.396 0.000 20 10 no 0.000 0 0
1 22 LEU QD 3 no 100.0 100.0 8.974 8.974 0.000 36 12 no 0.005 0 0
1 24 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 LEU QD 23 no 100.0 100.0 3.723 3.723 0.000 7 0 no 0.000 0 0
1 26 ASP QB 6 no 100.0 100.0 3.803 3.803 0.000 31 10 no 0.004 0 0
1 27 VAL QG 1 no 100.0 100.0 30.133 30.133 0.000 53 18 no 0.004 0 0
1 28 ASP QB 13 no 100.0 100.0 2.940 2.940 0.000 15 0 no 0.007 0 0
1 29 SER QB 19 no 100.0 100.0 0.594 0.594 0.000 9 0 no 0.000 0 0
1 30 HIS QB 8 no 100.0 100.0 1.069 1.069 0.000 27 6 no 0.014 0 0
1 31 LEU QB 14 no 100.0 100.0 3.499 3.499 0.000 15 1 no 0.016 0 0
1 31 LEU QD 2 no 100.0 100.0 21.464 21.464 0.000 37 10 no 0.008 0 0
1 33 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 CYS QB 5 no 100.0 100.0 3.206 3.207 0.000 33 6 no 0.029 0 0
1 35 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 37 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 40 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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