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 |
|
|
449284 |
2orl   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2orl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 17.8
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 84.719
_Stereo_assign_list.Total_e_high_states 84.719
_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 15 PHE QB 32 no 100.0 0.0 0.000 0.097 0.097 4 0 no 0.399 0 0
1 16 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 19 CYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 45 no 100.0 0.0 0.000 0.099 0.099 2 0 no 0.398 0 0
1 21 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 CYS QB 3 no 84.0 0.0 0.000 19.692 19.692 6 0 yes 4.157 50 50
1 23 HIS QB 2 no 0.0 0.0 0.000 1.803 1.803 6 0 yes 1.263 25 44
1 27 LYS QB 28 no 100.0 0.0 0.000 0.082 0.082 4 0 no 0.381 0 0
1 27 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 HIS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LYS QB 27 no 100.0 0.0 0.000 0.655 0.655 4 0 yes 0.898 0 25
1 37 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 HIS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 HIS QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 SER QB 40 no 100.0 0.0 0.000 0.044 0.044 2 0 no 0.500 0 0
1 49 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 23 no 100.0 0.0 0.000 0.231 0.231 4 0 no 0.486 0 0
1 61 ASN QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 22 no 8.0 0.0 0.000 6.228 6.228 4 0 yes 2.204 50 75
1 66 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 67 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 68 ASN QB 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 MET QB 18 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.318 0 0
1 71 GLU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 TYR QB 36 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.156 0 0
1 73 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 TYR QB 16 no 100.0 0.0 0.000 0.128 0.128 4 0 no 0.416 0 0
1 85 MET QB 15 no 100.0 0.0 0.000 0.082 0.082 4 0 no 0.332 0 0
1 85 MET QG 1 no 0.0 0.0 0.000 12.354 12.354 6 0 yes 2.853 48 48
1 87 PHE QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 14 no 0.0 0.0 0.000 40.384 40.384 4 0 yes 4.899 50 50
1 93 GLU QB 13 no 100.0 0.0 0.000 0.203 0.203 4 0 no 0.616 0 8
1 94 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 94 LYS QG 11 no 0.0 0.0 0.000 2.110 2.110 4 0 yes 1.215 24 56
1 95 ASP QB 10 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.242 0 0
1 96 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ASN QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 LEU QB 6 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 103 LEU QB 5 no 100.0 0.0 0.000 0.326 0.326 4 0 yes 0.609 0 23
1 104 LYS QB 33 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.112 0 0
1 105 LYS QB 4 no 100.0 0.0 0.000 0.133 0.133 4 0 no 0.404 0 0
stop_
save_
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