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 |
|
|
445037 |
2kiw   |
16298 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kiw
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 0.012
_Stereo_assign_list.Total_e_high_states 35.139
_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 VAL QG 5 no 100.0 100.0 5.141 5.142 0.000 15 0 no 0.027 0 0
1 7 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 TRP QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 11 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 17 VAL QG 6 no 90.0 99.9 1.315 1.316 0.001 11 0 no 0.138 0 0
1 22 VAL QG 4 no 15.0 100.0 0.009 0.009 0.000 15 0 no 0.000 0 0
1 26 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 49 TYR QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 50 GLN QE 11 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.071 0 0
1 52 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 2 no 100.0 99.9 1.729 1.730 0.001 21 4 no 0.089 0 0
1 55 ASP QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 SER QB 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 1 no 100.0 100.0 17.218 17.218 0.000 24 0 no 0.065 0 0
1 68 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 VAL QG 3 no 100.0 100.0 7.752 7.752 0.000 16 3 no 0.053 0 0
1 71 SER QB 21 no 15.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 73 ASN QD 48 no 30.0 100.0 0.080 0.080 0.000 1 1 no 0.000 0 0
1 74 MET QB 45 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.047 0 0
1 74 MET QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 78 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 80 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 ARG QD 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 84 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 84 LEU QD 8 no 100.0 99.6 1.872 1.880 0.007 9 2 no 0.301 0 0
1 85 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 94 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 95 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 98 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 104 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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