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 |
|
|
566451 |
2m9n   |
19303 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m9n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_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 10
_Stereo_assign_list.Total_e_low_states 0.070
_Stereo_assign_list.Total_e_high_states 30.722
_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 6 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 7 LEU QD 52 no 50.0 100.0 0.257 0.257 0.000 2 0 no 0.000 0 0
1 8 LEU QB 16 no 30.0 86.1 0.005 0.006 0.001 7 0 no 0.045 0 0
1 8 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLN QB 15 no 100.0 100.0 2.518 2.518 0.000 7 0 no 0.031 0 0
1 13 GLN QB 26 no 100.0 100.0 1.480 1.480 0.000 5 0 no 0.000 0 0
1 13 GLN QG 40 no 90.0 100.0 0.538 0.538 0.000 3 0 no 0.000 0 0
1 14 ILE QG 22 no 100.0 99.0 1.006 1.016 0.010 6 0 no 0.123 0 0
1 15 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 16 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 17 VAL QG 1 no 100.0 99.9 4.468 4.470 0.003 18 3 no 0.070 0 0
1 18 GLY QA 18 no 100.0 98.8 0.533 0.540 0.007 7 1 no 0.093 0 0
1 19 LYS QG 23 no 100.0 100.0 1.337 1.337 0.000 6 3 no 0.018 0 0
1 20 VAL QG 14 no 100.0 60.5 0.007 0.011 0.004 8 6 no 0.101 0 0
1 21 LYS QB 2 no 100.0 96.5 0.007 0.007 0.000 12 2 no 0.101 0 0
1 23 PRO QB 41 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 24 LEU QB 17 no 100.0 100.0 0.027 0.027 0.000 7 1 no 0.184 0 0
1 24 LEU QD 25 no 30.0 100.0 0.119 0.119 0.000 5 0 no 0.001 0 0
1 25 LEU QB 7 no 100.0 97.5 1.110 1.139 0.029 9 4 no 0.184 0 0
1 25 LEU QD 38 no 70.0 99.6 0.491 0.494 0.002 4 1 no 0.075 0 0
1 26 LEU QD 27 no 50.0 100.0 0.060 0.060 0.000 5 1 no 0.000 0 0
1 27 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 28 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 PRO QB 49 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.086 0 0
1 30 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 SER QB 19 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 32 ILE QG 24 no 70.0 99.8 0.162 0.162 0.000 5 0 no 0.029 0 0
1 33 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 35 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 35 LEU QD 4 no 100.0 100.0 3.635 3.636 0.001 10 0 no 0.070 0 0
1 37 ASN QB 10 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 39 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 40 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LEU QD 6 no 30.0 76.1 0.009 0.012 0.003 9 1 no 0.077 0 0
1 45 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 3 no 100.0 100.0 3.317 3.317 0.000 11 0 no 0.020 0 0
1 47 VAL QG 5 no 100.0 100.0 9.567 9.568 0.002 9 0 no 0.053 0 0
1 48 GLY QA 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.073 0 0
1 49 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 53 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 58 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 PRO QB 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 62 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 63 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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