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 |
|
|
398612 |
1tm9   |
6244 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tm9
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 0.122
_Stereo_assign_list.Total_e_high_states 33.117
_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 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLN QG 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.175 0 0
1 10 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 LEU QD 9 no 100.0 100.0 0.899 0.899 0.000 10 2 no 0.000 0 0
1 13 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 18 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 SER QB 42 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.114 0 0
1 25 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.082 0 0
1 25 LEU QD 7 no 100.0 100.0 1.078 1.078 0.000 12 2 no 0.000 0 0
1 26 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 32 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.068 0 0
1 34 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 38 SER QB 37 no 100.0 0.0 0.000 0.059 0.059 2 0 no 0.390 0 0
1 40 VAL QG 6 no 100.0 100.0 4.316 4.316 0.000 12 2 no 0.000 0 0
1 41 ASP QB 36 no 0.0 0.0 0.000 0.042 0.042 2 0 no 0.413 0 0
1 42 VAL QG 12 no 100.0 100.0 4.056 4.056 0.000 8 0 no 0.000 0 0
1 43 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QB 17 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 LEU QD 5 no 100.0 100.0 0.976 0.976 0.000 12 2 no 0.000 0 0
1 45 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 48 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 15 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.256 0 0
1 60 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 2 no 100.0 100.0 3.173 3.173 0.000 15 0 no 0.000 0 0
1 69 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 70 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 74 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 74 LEU QD 8 no 100.0 100.0 2.238 2.238 0.000 12 4 no 0.000 0 0
1 77 VAL QG 3 no 100.0 100.0 1.857 1.857 0.000 15 2 no 0.000 0 0
1 82 GLN QG 28 no 0.0 0.0 0.000 0.012 0.012 2 0 no 0.283 0 0
1 100 VAL QG 4 no 100.0 100.0 3.148 3.148 0.000 12 0 no 0.000 0 0
1 104 LEU QD 11 no 100.0 100.0 3.283 3.283 0.000 9 2 no 0.000 0 0
1 106 HIS QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLY QA 26 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.061 0 0
1 109 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 110 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 110 LEU QD 1 no 100.0 100.0 6.444 6.444 0.000 16 0 no 0.000 0 0
1 112 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASN QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 134 LEU QD 10 no 100.0 100.0 1.528 1.528 0.000 9 2 no 0.000 0 0
stop_
save_
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