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 |
|
|
431354 |
2jpq   |
15258 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jpq
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 0.002
_Stereo_assign_list.Total_e_high_states 93.630
_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 5 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 12 VAL QG 4 no 100.0 100.0 3.148 3.148 0.000 29 6 no 0.013 0 0
1 16 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QD 12 no 100.0 100.0 6.805 6.805 0.000 16 6 no 0.006 0 0
1 18 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 19 VAL QG 20 no 100.0 100.0 2.884 2.884 0.000 11 0 no 0.004 0 0
1 21 LEU QD 28 no 95.0 100.0 1.404 1.404 0.000 6 0 no 0.016 0 0
1 22 VAL QG 18 no 100.0 100.0 3.050 3.050 0.000 12 0 no 0.000 0 0
1 23 LEU QD 14 no 90.0 100.0 0.720 0.720 0.000 15 0 no 0.012 0 0
1 26 HIS QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 2 no 100.0 100.0 4.871 4.871 0.000 32 4 no 0.015 0 0
1 34 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 16 no 100.0 100.0 3.502 3.502 0.000 14 0 no 0.019 0 0
1 35 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 10 no 100.0 100.0 6.039 6.039 0.000 18 1 no 0.010 0 0
1 45 LEU QD 22 no 100.0 100.0 1.276 1.276 0.000 10 1 no 0.011 0 0
1 46 ASN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ASN QD 35 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 49 VAL QG 6 no 100.0 100.0 2.637 2.637 0.000 22 2 no 0.023 0 0
1 53 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 54 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 LEU QD 26 no 100.0 100.0 3.481 3.481 0.000 7 0 no 0.012 0 0
1 60 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 8 no 100.0 100.0 6.089 6.089 0.000 18 0 no 0.019 0 0
1 69 LEU QD 25 no 60.0 100.0 0.374 0.374 0.000 7 0 no 0.011 0 0
1 72 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 76 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 12 VAL QG 3 no 100.0 100.0 2.850 2.850 0.000 29 6 no 0.016 0 0
2 16 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 16 LEU QD 11 no 100.0 100.0 6.936 6.936 0.000 16 6 no 0.005 0 0
2 18 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
2 19 VAL QG 19 no 100.0 100.0 2.879 2.879 0.000 11 0 no 0.004 0 0
2 21 LEU QD 27 no 90.0 100.0 1.249 1.249 0.000 6 0 no 0.018 0 0
2 22 VAL QG 17 no 100.0 100.0 2.994 2.994 0.000 12 0 no 0.000 0 0
2 23 LEU QD 13 no 95.0 100.0 0.728 0.728 0.000 15 0 no 0.011 0 0
2 26 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 29 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 32 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 32 LEU QD 1 no 100.0 100.0 4.860 4.860 0.000 32 4 no 0.009 0 0
2 34 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 34 LEU QD 15 no 100.0 100.0 3.453 3.453 0.000 14 0 no 0.018 0 0
2 35 MET QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 38 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 39 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 43 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 44 VAL QG 9 no 100.0 100.0 5.977 5.977 0.000 18 1 no 0.015 0 0
2 45 LEU QD 21 no 100.0 100.0 1.420 1.420 0.000 10 1 no 0.003 0 0
2 46 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 46 ASN QD 32 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
2 49 VAL QG 5 no 100.0 100.0 2.790 2.790 0.000 22 2 no 0.014 0 0
2 53 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
2 54 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
2 56 LEU QD 24 no 100.0 100.0 4.587 4.587 0.000 7 0 no 0.012 0 0
2 60 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 61 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 65 LEU QD 7 no 100.0 100.0 5.894 5.894 0.000 18 0 no 0.013 0 0
2 69 LEU QD 23 no 55.0 100.0 0.730 0.730 0.000 7 0 no 0.012 0 0
2 72 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 76 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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