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 |
|
|
501960 |
2kxd   |
17089 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kxd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 119.350
_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 4 PRO QD 12 no 100.0 100.0 5.455 5.455 0.000 11 0 no 0.017 0 0
1 4 PRO QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 5 PRO QD 34 no 100.0 100.0 0.360 0.360 0.000 5 0 no 0.000 0 0
1 6 LEU QB 30 no 100.0 100.0 0.310 0.310 0.000 6 3 no 0.000 0 0
1 6 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 7 PRO QB 25 no 100.0 100.0 0.916 0.916 0.000 8 2 no 0.000 0 0
1 7 PRO QD 14 no 100.0 100.0 1.647 1.647 0.000 11 5 no 0.004 0 0
1 8 PRO QD 29 no 100.0 100.0 1.535 1.535 0.000 6 2 no 0.008 0 0
1 9 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QB 15 no 100.0 100.0 0.758 0.758 0.000 10 0 no 0.010 0 0
1 18 MET QB 7 no 100.0 100.0 1.011 1.011 0.000 17 8 no 0.014 0 0
1 18 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 22 ASP QB 9 no 100.0 100.0 0.840 0.840 0.000 14 2 no 0.018 0 0
1 23 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 LEU QB 6 no 100.0 100.0 2.589 2.589 0.000 20 9 no 0.013 0 0
1 24 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.014 0 0
1 26 LEU QD 2 no 100.0 100.0 10.767 10.767 0.000 28 9 no 0.010 0 0
1 27 LEU QB 28 no 100.0 100.0 0.358 0.358 0.000 6 1 no 0.015 0 0
1 27 LEU QD 33 no 100.0 100.0 0.378 0.378 0.000 5 0 no 0.011 0 0
1 28 ASN QB 19 no 100.0 100.0 0.912 0.912 0.000 9 3 no 0.026 0 0
1 28 ASN QD 24 no 100.0 100.0 1.225 1.225 0.000 8 2 no 0.017 0 0
1 29 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 ASN QB 11 no 100.0 100.0 2.081 2.081 0.000 13 2 no 0.009 0 0
1 31 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 33 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 34 TRP QB 20 no 100.0 100.0 2.339 2.339 0.000 8 0 no 0.011 0 0
1 35 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 37 VAL QG 4 no 100.0 100.0 9.260 9.260 0.000 25 7 no 0.004 0 0
1 39 VAL QG 1 no 100.0 100.0 13.434 13.434 0.000 35 12 no 0.014 0 0
1 40 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 42 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 43 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QE 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 44 GLY QA 26 no 100.0 100.0 2.543 2.543 0.000 7 1 no 0.012 0 0
1 45 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 5 no 100.0 100.0 12.956 12.956 0.000 22 8 no 0.014 0 0
1 47 PRO QB 23 no 100.0 100.0 2.643 2.643 0.000 8 2 no 0.000 0 0
1 47 PRO QD 8 no 100.0 100.0 0.668 0.668 0.000 16 4 no 0.004 0 0
1 47 PRO QG 35 no 95.0 100.0 0.466 0.466 0.000 5 1 no 0.019 0 0
1 50 TYR QB 13 no 100.0 100.0 3.649 3.649 0.000 11 4 no 0.008 0 0
1 53 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 56 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 61 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LEU QB 16 no 100.0 100.0 2.202 2.202 0.000 10 3 no 0.007 0 0
1 62 LEU QD 18 no 100.0 100.0 4.072 4.072 0.000 9 3 no 0.000 0 0
1 63 VAL QG 3 no 100.0 100.0 20.084 20.084 0.000 26 5 no 0.003 0 0
1 64 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 27 no 100.0 100.0 0.354 0.354 0.000 7 2 no 0.000 0 0
1 66 LEU QD 10 no 100.0 100.0 5.200 5.200 0.000 13 2 no 0.006 0 0
1 67 TYR QB 17 no 100.0 100.0 4.283 4.283 0.000 9 1 no 0.009 0 0
1 68 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 69 TYR QB 22 no 100.0 100.0 4.053 4.053 0.000 8 1 no 0.004 0 0
1 70 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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