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 |
|
|
601008 |
2n5j   |
25718 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5j
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 0.001
_Stereo_assign_list.Total_e_high_states 162.203
_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 7 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LEU QB 20 no 100.0 100.0 2.834 2.834 0.000 13 4 no 0.012 0 0
1 8 LEU QD 16 no 100.0 100.0 11.671 11.671 0.000 17 6 no 0.000 0 0
1 9 GLN QE 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 10 MET QB 33 no 100.0 100.0 0.544 0.544 0.000 7 0 no 0.001 0 0
1 10 MET QG 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 11 LYS QB 31 no 100.0 100.0 1.048 1.048 0.000 8 1 no 0.004 0 0
1 11 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 VAL QG 9 no 100.0 100.0 14.365 14.365 0.000 21 5 no 0.006 0 0
1 13 ASP QB 30 no 100.0 100.0 1.399 1.399 0.000 8 0 no 0.000 0 0
1 15 PHE QB 4 no 100.0 100.0 4.779 4.779 0.000 27 6 no 0.005 0 0
1 16 ARG QB 14 no 100.0 100.0 2.919 2.919 0.000 17 4 no 0.011 0 0
1 16 ARG QD 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.019 0 0
1 16 ARG QG 12 no 100.0 100.0 1.407 1.407 0.000 17 2 no 0.018 0 0
1 17 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.029 0 0
1 18 LEU QB 7 no 100.0 100.0 1.312 1.312 0.000 22 4 no 0.006 0 0
1 18 LEU QD 3 no 100.0 100.0 8.737 8.737 0.000 27 6 no 0.004 0 0
1 19 GLY QA 43 no 100.0 100.0 0.994 0.994 0.000 3 0 no 0.000 0 0
1 20 TYR QB 6 no 100.0 100.0 11.893 11.893 0.000 25 9 no 0.012 0 0
1 21 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 24 GLU QB 11 no 100.0 100.0 1.625 1.625 0.000 18 6 no 0.008 0 0
1 24 GLU QG 19 no 100.0 100.0 1.701 1.701 0.000 15 4 no 0.013 0 0
1 25 ILE QG 10 no 100.0 100.0 0.794 0.794 0.000 19 11 no 0.005 0 0
1 26 HIS QB 29 no 100.0 100.0 0.951 0.951 0.000 8 0 no 0.001 0 0
1 28 VAL QG 1 no 100.0 100.0 19.047 19.047 0.000 34 12 no 0.007 0 0
1 29 LEU QB 8 no 100.0 100.0 4.067 4.067 0.000 22 11 no 0.007 0 0
1 29 LEU QD 21 no 100.0 100.0 5.381 5.381 0.000 13 6 no 0.000 0 0
1 30 GLN QB 34 no 100.0 100.0 0.260 0.260 0.000 7 1 no 0.000 0 0
1 30 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 31 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 13 no 100.0 100.0 2.851 2.851 0.000 17 3 no 0.016 0 0
1 32 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.006 0 0
1 33 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 35 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.032 0 0
1 39 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 5 no 100.0 100.0 16.036 16.036 0.000 25 6 no 0.008 0 0
1 42 LEU QB 18 no 100.0 100.0 2.125 2.125 0.000 15 4 no 0.008 0 0
1 42 LEU QD 17 no 100.0 100.0 10.657 10.657 0.000 16 3 no 0.001 0 0
1 43 GLY QA 26 no 100.0 100.0 3.501 3.501 0.000 12 5 no 0.004 0 0
1 44 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.005 0 0
1 45 LEU QB 27 no 100.0 100.0 2.971 2.971 0.000 11 1 no 0.002 0 0
1 45 LEU QD 2 no 100.0 100.0 8.662 8.662 0.000 29 12 no 0.013 0 0
1 46 VAL QG 15 no 100.0 100.0 17.670 17.670 0.000 17 6 no 0.027 0 0
1 47 LYS QG 40 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.027 0 0
1 48 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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