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 |
|
|
619849 |
5l1c   |
30149 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l1c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_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 0.015
_Stereo_assign_list.Total_e_high_states 79.911
_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 2 CYS QB 27 no 100.0 100.0 2.740 2.740 0.000 7 3 no 0.010 0 0
1 3 MET QB 22 no 100.0 99.9 2.004 2.006 0.002 10 8 no 0.054 0 0
1 3 MET QG 8 no 100.0 100.0 2.657 2.657 0.000 17 12 no 0.000 0 0
1 4 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 11 no 100.0 99.7 2.577 2.584 0.007 14 6 no 0.086 0 0
1 4 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 7 no 100.0 99.8 1.061 1.063 0.002 18 4 no 0.061 0 0
1 6 PHE QB 26 no 100.0 100.0 0.321 0.321 0.000 7 0 no 0.000 0 0
1 9 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 35 no 100.0 100.0 2.425 2.425 0.000 3 1 no 0.004 0 0
1 11 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 MET QB 16 no 100.0 100.0 2.526 2.526 0.000 11 1 no 0.006 0 0
1 12 MET QG 18 no 100.0 100.0 3.514 3.514 0.000 11 3 no 0.005 0 0
1 14 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 15 LYS QB 4 no 100.0 100.0 2.305 2.305 0.000 19 4 no 0.003 0 0
1 15 LYS QE 2 no 100.0 100.0 2.047 2.047 0.000 21 10 no 0.012 0 0
1 15 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 16 CYS QB 9 no 100.0 100.0 2.453 2.453 0.000 14 2 no 0.005 0 0
1 17 ASP QB 13 no 100.0 100.0 4.281 4.281 0.000 12 1 no 0.020 0 0
1 18 ASP QB 23 no 100.0 100.0 3.190 3.190 0.000 8 1 no 0.000 0 0
1 19 CYS QB 5 no 100.0 99.9 2.095 2.097 0.002 19 8 no 0.054 0 0
1 20 CYS QB 3 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.010 0 0
1 22 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 25 ARG QB 10 no 100.0 100.0 2.698 2.698 0.000 14 5 no 0.010 0 0
1 25 ARG QG 14 no 100.0 100.0 2.623 2.624 0.001 12 2 no 0.033 0 0
1 26 GLY QA 6 no 100.0 100.0 2.834 2.834 0.000 18 4 no 0.000 0 0
1 27 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 27 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 28 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 29 TYR QB 17 no 100.0 100.0 2.059 2.059 0.000 11 3 no 0.002 0 0
1 30 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 PRO QD 20 no 100.0 100.0 2.801 2.801 0.000 11 5 no 0.005 0 0
1 32 GLN QB 19 no 100.0 100.0 2.826 2.826 0.000 11 5 no 0.008 0 0
1 32 GLN QE 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 CYS QB 12 no 100.0 100.0 2.674 2.674 0.000 13 6 no 0.015 0 0
1 34 LEU QB 15 no 100.0 100.0 1.896 1.896 0.000 12 4 no 0.030 0 0
1 34 LEU QD 1 no 100.0 100.0 23.291 23.291 0.000 22 10 no 0.014 0 0
1 35 CYS QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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