NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377357 |
1g4f   |
4981 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_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 20
_Stereo_assign_list.Total_e_low_states 0.027
_Stereo_assign_list.Total_e_high_states 18.605
_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 CYS QB 2 no 100.0 99.9 1.427 1.428 0.001 17 4 no 0.044 0 0
1 7 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 17 GLN QB 25 no 50.0 99.1 0.155 0.156 0.001 8 0 no 0.058 0 0
1 20 ARG QB 15 no 100.0 99.8 0.418 0.418 0.001 10 0 no 0.035 0 0
1 22 LYS QB 33 no 35.0 100.0 0.052 0.052 0.000 3 0 no 0.000 0 0
1 24 GLN QB 9 no 100.0 100.0 0.338 0.338 0.000 12 0 no 0.000 0 0
1 25 GLU QB 32 no 100.0 99.9 0.379 0.379 0.001 3 0 no 0.033 0 0
1 26 LYS QB 8 no 100.0 99.9 0.846 0.847 0.001 12 0 no 0.034 0 0
1 27 PHE QB 24 no 100.0 100.0 0.480 0.480 0.000 8 0 no 0.000 0 0
1 29 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 31 MET QB 12 no 100.0 100.0 2.311 2.311 0.000 11 4 no 0.044 0 0
1 32 LEU QB 18 no 100.0 99.9 1.101 1.102 0.001 9 0 no 0.045 0 0
1 33 HIS QB 11 no 100.0 99.9 1.013 1.013 0.001 11 0 no 0.030 0 0
1 38 SER QB 1 no 100.0 100.0 1.125 1.126 0.000 21 0 no 0.029 0 0
1 39 PHE QB 14 no 100.0 99.9 0.337 0.338 0.000 10 0 no 0.023 0 0
1 40 PHE QB 10 no 100.0 100.0 2.439 2.440 0.001 11 0 no 0.074 0 0
1 41 CYS QB 17 no 100.0 100.0 1.233 1.233 0.000 9 0 no 0.031 0 0
1 42 LYS QB 7 no 100.0 99.4 0.438 0.441 0.003 12 0 no 0.078 0 0
1 43 ASN QB 3 no 100.0 100.0 0.417 0.417 0.000 15 0 no 0.000 0 0
1 46 LYS QB 28 no 100.0 99.8 0.360 0.360 0.001 5 0 no 0.035 0 0
1 47 LYS QB 16 no 100.0 99.2 0.305 0.308 0.003 9 0 no 0.088 0 0
1 48 CYS QB 13 no 0.0 0.0 0.000 0.002 0.002 10 0 no 0.085 0 0
1 49 SER QB 4 no 100.0 99.8 0.608 0.609 0.001 14 0 no 0.078 0 0
1 50 TYR QB 22 no 100.0 100.0 0.457 0.457 0.000 8 0 no 0.000 0 0
1 53 ASP QB 21 no 100.0 99.7 1.307 1.311 0.004 8 0 no 0.092 0 0
1 55 GLN QB 27 no 100.0 99.9 0.000 0.000 0.000 5 0 no 0.003 0 0
1 56 CYS QB 6 no 55.0 99.2 0.307 0.310 0.002 12 0 no 0.094 0 0
1 58 ASP QB 5 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.055 0 0
1 64 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 SER QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 73 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 82 ASP QB 20 no 100.0 99.8 0.724 0.725 0.001 8 0 no 0.044 0 0
1 85 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 CYS QB 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
stop_
save_
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