NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
413926 |
2cqj   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cqj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_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 0.000
_Stereo_assign_list.Total_e_high_states 320.322
_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 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.018 0 0
1 8 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 9 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.010 0 0
1 9 ARG QG 34 no 100.0 100.0 0.731 0.731 0.000 8 2 no 0.009 0 0
1 10 LEU QB 13 no 100.0 100.0 1.372 1.372 0.000 20 11 no 0.002 0 0
1 10 LEU QD 8 no 100.0 100.0 14.223 14.223 0.000 24 9 no 0.000 0 0
1 11 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 11 PRO QD 4 no 100.0 100.0 3.807 3.807 0.000 28 15 no 0.000 0 0
1 11 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.006 0 0
1 13 VAL QG 6 no 100.0 100.0 24.301 24.301 0.000 24 2 no 0.023 0 0
1 14 LEU QB 19 no 100.0 100.0 2.132 2.132 0.000 13 3 no 0.000 0 0
1 14 LEU QD 7 no 100.0 100.0 26.213 26.213 0.000 24 6 no 0.012 0 0
1 15 LEU QB 28 no 100.0 100.0 0.610 0.610 0.000 10 4 no 0.000 0 0
1 15 LEU QD 10 no 100.0 100.0 11.940 11.940 0.000 23 4 no 0.002 0 0
1 16 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 16 LYS QE 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 16 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 20 no 100.0 100.0 0.485 0.485 0.000 13 5 no 0.004 0 0
1 17 LEU QD 12 no 100.0 100.0 18.268 18.268 0.000 21 5 no 0.006 0 0
1 18 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 MET QB 17 no 100.0 100.0 1.132 1.132 0.000 16 2 no 0.010 0 0
1 19 MET QG 27 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 21 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 LEU QD 14 no 100.0 100.0 32.195 32.195 0.000 19 5 no 0.014 0 0
1 24 GLN QB 25 no 100.0 100.0 1.949 1.949 0.000 10 1 no 0.000 0 0
1 27 VAL QG 9 no 100.0 100.0 20.443 20.443 0.000 23 3 no 0.002 0 0
1 30 VAL QG 1 no 100.0 100.0 15.797 15.797 0.000 42 18 no 0.023 0 0
1 31 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLN QE 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 HIS QB 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 VAL QG 5 no 100.0 100.0 21.039 21.039 0.000 24 2 no 0.001 0 0
1 36 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 VAL QG 2 no 100.0 100.0 16.561 16.561 0.000 31 11 no 0.006 0 0
1 38 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 37 no 100.0 100.0 0.481 0.481 0.000 7 2 no 0.006 0 0
1 41 VAL QG 16 no 100.0 100.0 26.065 26.065 0.000 16 2 no 0.013 0 0
1 42 VAL QG 3 no 100.0 100.0 29.546 29.546 0.000 28 11 no 0.008 0 0
1 44 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 45 PRO QB 31 no 100.0 100.0 1.723 1.723 0.000 9 4 no 0.023 0 0
1 45 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 PRO QG 36 no 100.0 100.0 1.130 1.130 0.000 8 5 no 0.000 0 0
1 47 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QB 24 no 100.0 100.0 0.975 0.975 0.000 11 4 no 0.000 0 0
1 48 LEU QD 11 no 100.0 100.0 34.070 34.070 0.000 22 8 no 0.016 0 0
1 49 VAL QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 51 ARG QD 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.020 0 0
1 54 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QB 18 no 100.0 100.0 0.705 0.705 0.000 14 4 no 0.001 0 0
1 57 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 59 TRP QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 60 VAL QG 15 no 100.0 100.0 12.431 12.431 0.000 17 2 no 0.000 0 0
1 61 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
stop_
save_
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