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 |
|
|
588333 |
2mpq   |
19998 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.005
_Stereo_assign_list.Total_e_high_states 161.715
_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 3 CYS QB 18 no 100.0 100.0 0.774 0.774 0.000 12 0 no 0.016 0 0
1 4 LEU QB 10 no 100.0 100.0 3.615 3.615 0.000 18 8 no 0.000 0 0
1 4 LEU QD 2 no 100.0 100.0 27.737 27.737 0.000 32 14 no 0.017 0 0
1 5 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 6 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 7 GLY QA 32 no 100.0 100.0 1.191 1.191 0.000 6 0 no 0.000 0 0
1 8 LYS QB 7 no 100.0 100.0 6.119 6.119 0.000 20 7 no 0.020 0 0
1 8 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 LYS QG 12 no 100.0 100.0 3.946 3.946 0.000 15 1 no 0.020 0 0
1 9 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 CYS QB 14 no 100.0 99.9 1.711 1.713 0.002 14 5 no 0.044 0 0
1 11 ASN QB 20 no 100.0 100.0 1.453 1.453 0.000 12 6 no 0.013 0 0
1 11 ASN QD 24 no 100.0 100.0 0.797 0.797 0.000 11 9 no 0.017 0 0
1 12 PRO QB 37 no 100.0 100.0 0.724 0.724 0.000 5 2 no 0.000 0 0
1 12 PRO QD 11 no 100.0 100.0 1.045 1.045 0.000 16 8 no 0.011 0 0
1 12 PRO QG 23 no 100.0 100.0 1.621 1.622 0.000 11 5 no 0.012 0 0
1 13 SER QB 26 no 100.0 100.0 1.376 1.376 0.000 9 4 no 0.002 0 0
1 14 ASN QB 13 no 100.0 100.0 1.480 1.480 0.000 15 7 no 0.017 0 0
1 16 GLN QB 22 no 100.0 100.0 4.401 4.401 0.000 11 2 no 0.007 0 0
1 16 GLN QG 31 no 100.0 100.0 1.080 1.080 0.000 7 1 no 0.000 0 0
1 17 CYS QB 6 no 100.0 100.0 3.237 3.237 0.000 22 9 no 0.029 0 0
1 18 CYS QB 9 no 100.0 100.0 1.429 1.429 0.000 18 3 no 0.000 0 0
1 19 LYS QB 21 no 100.0 100.0 0.955 0.955 0.000 11 2 no 0.000 0 0
1 19 LYS QD 34 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 19 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 23 LEU QB 4 no 100.0 100.0 11.412 11.413 0.002 25 12 no 0.046 0 0
1 23 LEU QD 1 no 100.0 100.0 48.292 48.292 0.000 66 25 no 0.009 0 0
1 25 CYS QB 16 no 100.0 100.0 5.988 5.988 0.000 13 2 no 0.008 0 0
1 26 SER QB 8 no 100.0 100.0 1.441 1.441 0.000 20 8 no 0.009 0 0
1 28 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 28 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 HIS QB 25 no 100.0 100.0 5.106 5.106 0.000 10 4 no 0.014 0 0
1 30 LYS QB 45 no 100.0 100.0 1.709 1.709 0.000 4 4 no 0.010 0 0
1 30 LYS QD 27 no 100.0 100.0 0.882 0.882 0.000 9 6 no 0.009 0 0
1 30 LYS QG 17 no 100.0 100.0 4.731 4.731 0.000 13 6 no 0.011 0 0
1 31 TRP QB 28 no 100.0 100.0 1.375 1.375 0.000 8 0 no 0.012 0 0
1 32 CYS QB 3 no 100.0 100.0 7.290 7.290 0.000 26 11 no 0.009 0 0
1 33 LYS QB 5 no 100.0 100.0 2.446 2.447 0.000 22 9 no 0.014 0 0
1 33 LYS QD 29 no 100.0 100.0 1.369 1.369 0.000 8 4 no 0.008 0 0
1 33 LYS QE 35 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LYS QG 15 no 100.0 100.0 3.112 3.112 0.000 14 6 no 0.008 0 0
1 34 TYR QB 19 no 100.0 100.0 1.867 1.867 0.000 12 4 no 0.005 0 0
1 35 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_
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