NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
448395 |
2nwm   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.549
_Stereo_assign_list.Total_e_high_states 12.030
_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 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 2 no 100.0 0.2 0.000 0.000 0.000 10 0 no 0.019 0 0
1 6 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 7 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 PHE QE 52 no 65.0 64.4 0.955 1.484 0.529 1 0 yes 1.853 11 13
1 9 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.007 0 0
1 11 GLN QB 44 no 35.0 100.0 0.157 0.157 0.000 2 0 no 0.002 0 0
1 11 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLN QB 19 no 100.0 99.2 0.364 0.367 0.003 4 0 no 0.079 0 0
1 14 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 15 PRO QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 3 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.025 0 0
1 17 GLU QG 13 no 15.0 99.9 0.007 0.007 0.000 5 2 no 0.009 0 0
1 18 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QB 7 no 35.0 55.9 0.001 0.002 0.001 7 0 no 0.065 0 0
1 23 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ASP QB 47 no 40.0 100.0 0.116 0.116 0.000 2 1 no 0.008 0 0
1 25 ILE QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 8 no 5.0 99.9 0.034 0.034 0.000 7 1 no 0.014 0 0
1 27 TYR QB 6 no 50.0 99.3 0.015 0.015 0.000 7 0 no 0.020 0 0
1 30 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 30 LYS QG 50 no 5.0 100.0 0.018 0.018 0.000 2 2 no 0.000 0 0
1 31 GLU QG 49 no 95.0 100.0 0.666 0.666 0.000 2 2 no 0.006 0 0
1 32 VAL QG 11 no 100.0 100.0 4.483 4.484 0.000 6 0 no 0.035 0 0
1 35 ASN QB 29 no 35.0 99.9 0.310 0.310 0.000 3 0 no 0.059 0 0
1 35 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TRP QB 28 no 0.0 0.0 0.000 0.001 0.001 3 0 no 0.066 0 0
1 37 LEU QD 4 no 100.0 98.4 0.828 0.841 0.014 8 2 no 0.127 0 0
1 38 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 48 no 30.0 100.0 0.049 0.049 0.000 2 2 no 0.000 0 0
1 39 GLY QA 27 no 75.0 100.0 0.232 0.232 0.000 3 0 no 0.010 0 0
1 40 GLU QB 5 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.014 0 0
1 41 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 43 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 LEU QD 25 no 100.0 27.1 0.000 0.000 0.000 3 0 no 0.013 0 0
1 46 GLY QA 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 47 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QB 34 no 5.0 99.6 0.000 0.000 0.000 2 0 no 0.005 0 0
1 51 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 VAL QG 24 no 40.0 99.9 0.280 0.281 0.000 3 0 no 0.038 0 0
1 56 LEU QD 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 9 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 58 LEU QD 23 no 100.0 100.0 2.965 2.965 0.000 3 0 no 0.009 0 0
stop_
save_
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