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 |
|
|
507583 |
2emy   |
10227 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2emy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.004
_Stereo_assign_list.Total_e_high_states 146.634
_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 10 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 11 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 11 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 29 no 100.0 100.0 2.366 2.366 0.000 7 0 no 0.003 0 0
1 12 PRO QG 27 no 100.0 100.0 2.921 2.921 0.000 9 1 no 0.006 0 0
1 13 TYR QB 7 no 100.0 100.0 5.681 5.681 0.000 26 11 no 0.015 0 0
1 14 GLU QG 20 no 100.0 100.0 6.882 6.882 0.000 13 2 no 0.011 0 0
1 15 CYS QB 4 no 100.0 100.0 5.246 5.246 0.000 27 10 no 0.012 0 0
1 17 GLU QG 18 no 100.0 100.0 1.206 1.206 0.000 15 3 no 0.007 0 0
1 18 CYS QB 26 no 100.0 100.0 1.832 1.832 0.000 9 1 no 0.006 0 0
1 19 GLY QA 24 no 100.0 100.0 2.212 2.212 0.000 11 6 no 0.011 0 0
1 20 LYS QB 11 no 100.0 100.0 1.668 1.669 0.000 22 6 no 0.068 0 0
1 20 LYS QE 25 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.041 0 0
1 20 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 22 PHE QB 2 no 100.0 100.0 7.729 7.729 0.001 37 19 no 0.038 0 0
1 24 ARG QB 8 no 100.0 100.0 5.899 5.899 0.000 26 12 no 0.010 0 0
1 24 ARG QD 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 24 ARG QG 15 no 100.0 100.0 0.763 0.763 0.000 17 6 no 0.014 0 0
1 25 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 17 no 100.0 100.0 2.500 2.500 0.000 15 1 no 0.032 0 0
1 26 TYR QB 22 no 100.0 100.0 2.668 2.668 0.000 12 2 no 0.032 0 0
1 27 GLN QB 10 no 100.0 100.0 4.593 4.593 0.000 23 8 no 0.015 0 0
1 27 GLN QE 21 no 100.0 100.0 1.929 1.929 0.000 13 7 no 0.011 0 0
1 27 GLN QG 9 no 100.0 100.0 1.740 1.740 0.000 24 11 no 0.014 0 0
1 28 LEU QB 3 no 100.0 100.0 5.484 5.485 0.001 29 13 no 0.042 0 0
1 28 LEU QD 1 no 100.0 100.0 52.883 52.883 0.001 57 24 no 0.038 0 0
1 29 ILE QG 19 no 100.0 100.0 1.753 1.753 0.000 14 3 no 0.009 0 0
1 30 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 HIS QB 5 no 100.0 100.0 4.296 4.296 0.000 26 5 no 0.019 0 0
1 32 GLN QB 6 no 100.0 100.0 4.177 4.177 0.000 26 8 no 0.024 0 0
1 32 GLN QE 13 no 100.0 100.0 2.620 2.620 0.000 18 10 no 0.024 0 0
1 32 GLN QG 12 no 100.0 100.0 6.961 6.961 0.000 20 6 no 0.008 0 0
1 33 ARG QG 16 no 100.0 100.0 4.338 4.338 0.000 16 2 no 0.012 0 0
1 35 HIS QB 14 no 100.0 100.0 6.283 6.283 0.000 17 3 no 0.000 0 0
1 38 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.086 0 0
1 39 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.078 0 0
1 40 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.078 0 0
1 42 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
stop_
save_
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