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 |
|
|
368690 |
1aww   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1aww
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 42
_Stereo_assign_list.Total_e_low_states 0.401
_Stereo_assign_list.Total_e_high_states 20.182
_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 7 GLU QB 24 no 78.6 100.0 0.130 0.130 0.000 2 0 no 0.000 0 0
1 10 LYS QB 28 no 19.0 100.0 0.053 0.053 0.000 1 0 no 0.000 0 0
1 12 VAL QG 1 no 2.4 100.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 14 LEU QB 18 no 92.9 100.0 0.100 0.100 0.000 4 0 no 0.031 0 0
1 15 TYR QB 20 no 100.0 97.1 0.090 0.093 0.003 3 0 no 0.238 0 0
1 16 ASP QB 14 no 100.0 99.0 1.257 1.270 0.013 5 0 no 0.455 0 0
1 17 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 MET QB 26 no 45.2 99.8 0.002 0.002 0.000 1 0 no 0.013 0 0
1 20 MET QB 23 no 100.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 23 ASN QB 10 no 100.0 97.5 3.945 4.048 0.102 6 0 no 0.307 0 0
1 26 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LEU QB 2 no 100.0 98.7 2.693 2.729 0.036 9 0 no 0.395 0 0
1 32 GLU QB 9 no 100.0 92.9 1.071 1.153 0.082 6 0 no 0.333 0 0
1 33 TYR QB 8 no 100.0 100.0 0.080 0.080 0.000 7 0 no 0.327 0 0
1 34 PHE QB 7 no 100.0 99.1 0.981 0.989 0.009 7 0 no 0.141 0 0
1 38 GLU QB 19 no 100.0 99.3 0.099 0.100 0.001 3 0 no 0.068 0 0
1 39 SER QB 13 no 100.0 99.6 2.613 2.625 0.011 5 0 no 0.400 0 0
1 41 LEU QB 12 no 88.1 98.6 0.825 0.837 0.012 5 0 no 0.412 0 0
1 43 TRP QB 11 no 100.0 97.4 2.354 2.417 0.063 5 0 no 0.290 0 0
1 44 TRP QB 4 no 100.0 97.5 0.528 0.542 0.014 8 0 no 0.195 0 0
1 47 ARG QB 6 no 100.0 100.0 0.224 0.224 0.000 7 0 no 0.000 0 0
1 48 ASP QB 5 no 100.0 100.0 0.010 0.010 0.000 7 0 no 0.157 0 0
1 50 ASN QB 17 no 100.0 100.0 0.704 0.704 0.000 4 0 no 0.000 0 0
1 52 GLN QB 22 no 95.2 98.9 0.754 0.762 0.008 2 0 no 0.394 0 0
1 55 TYR QB 16 no 100.0 100.0 1.111 1.111 0.000 4 0 no 0.000 0 0
1 59 ASN QB 15 no 95.2 32.2 0.023 0.071 0.048 4 0 no 0.258 0 0
1 60 TYR QB 3 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 GLU QB 21 no 100.0 100.0 0.091 0.091 0.000 2 0 no 0.000 0 0
stop_
save_
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