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 |
|
|
529319 |
2llw   |
18091 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2llw
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 3
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 21
_Stereo_assign_list.Total_e_low_states 2.689
_Stereo_assign_list.Total_e_high_states 37.032
_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 9 PRO QB 37 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 11 GLU QB 8 no 100.0 99.5 0.811 0.816 0.004 6 0 no 0.094 0 0
1 18 LYS QB 27 no 100.0 100.0 0.164 0.164 0.000 3 0 no 0.000 0 0
1 19 ASP QB 6 no 100.0 91.5 4.305 4.702 0.398 9 4 yes 2.797 21 21
1 20 PRO QB 42 no 100.0 100.0 1.054 1.054 0.000 1 0 no 0.071 0 0
1 21 GLU QB 26 no 100.0 99.8 0.828 0.829 0.001 3 0 no 0.075 0 0
1 22 VAL QG 3 no 100.0 95.0 7.598 7.996 0.398 16 4 yes 0.847 0 19
1 25 ILE QG 15 no 100.0 100.0 0.734 0.734 0.000 4 1 no 0.000 0 0
1 26 MET QB 25 no 100.0 99.8 0.434 0.435 0.001 3 0 no 0.082 0 0
1 27 GLN QB 36 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.145 0 0
1 27 GLN QE 41 no 4.8 54.4 0.000 0.000 0.000 1 0 no 0.029 0 0
1 28 ASP QB 24 no 33.3 99.3 0.126 0.127 0.001 3 0 no 0.071 0 0
1 30 VAL QG 7 no 100.0 100.0 0.269 0.269 0.000 6 0 no 0.000 0 0
1 31 MET QB 23 no 100.0 100.0 0.724 0.724 0.000 3 0 no 0.000 0 0
1 34 ILE QG 28 no 100.0 98.6 0.316 0.321 0.005 3 1 no 0.088 0 0
1 35 LEU QB 11 no 100.0 100.0 1.369 1.369 0.000 5 0 no 0.000 0 0
1 35 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLN QB 22 no 100.0 100.0 1.215 1.215 0.000 3 0 no 0.000 0 0
1 41 ASN QB 34 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.031 0 0
1 41 ASN QD 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.181 0 0
1 42 PRO QB 32 no 100.0 100.0 0.134 0.134 0.000 2 0 no 0.000 0 0
1 45 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 GLU QB 21 no 100.0 98.9 0.816 0.825 0.009 3 0 no 0.102 0 0
1 48 HIS QB 2 no 100.0 99.3 1.764 1.777 0.012 16 4 no 0.146 0 0
1 49 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 MET QG 20 no 14.3 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 50 LYS QB 30 no 100.0 100.0 0.810 0.810 0.000 2 0 no 0.000 0 0
1 51 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 GLU QB 18 no 100.0 100.0 1.543 1.543 0.000 3 0 no 0.033 0 0
1 54 VAL QG 1 no 100.0 37.3 1.086 2.910 1.825 17 5 yes 1.015 4 42
1 55 PHE QB 14 no 100.0 100.0 0.411 0.411 0.000 4 0 no 0.000 0 0
1 57 LYS QB 17 no 100.0 99.1 0.739 0.746 0.007 3 0 no 0.106 0 0
1 57 LYS QG 12 no 85.7 100.0 0.312 0.312 0.000 5 1 no 0.000 0 0
1 58 ILE QG 13 no 100.0 100.0 0.048 0.048 0.000 4 0 no 0.000 0 0
1 61 LEU QB 4 no 100.0 99.9 3.327 3.331 0.004 12 4 no 0.091 0 0
1 61 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 10 no 100.0 100.0 1.055 1.055 0.000 5 0 no 0.001 0 0
1 65 GLY QA 9 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0
1 66 ILE QG 5 no 100.0 99.6 1.377 1.383 0.006 9 2 no 0.091 0 0
1 67 ILE QG 16 no 100.0 100.0 0.641 0.641 0.000 4 2 no 0.030 0 0
1 68 ARG QB 38 no 100.0 99.7 0.312 0.313 0.001 1 0 no 0.101 0 0
stop_
save_
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