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 |
|
|
374952 |
1ery   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ery
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 0.082
_Stereo_assign_list.Total_e_high_states 16.182
_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 1 ASP QB 19 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.090 0 0
1 2 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 3 CYS QB 3 no 100.0 100.0 1.493 1.493 0.000 11 0 no 0.056 0 0
1 5 ASN QD 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 9 GLN QB 14 no 100.0 99.7 1.020 1.023 0.003 7 0 no 0.078 0 0
1 11 SER QB 4 no 100.0 99.8 5.231 5.239 0.009 11 3 no 0.090 0 0
1 12 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 1 no 100.0 99.9 6.466 6.470 0.004 16 7 no 0.074 0 0
1 14 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 15 CYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 8 no 100.0 99.1 0.593 0.598 0.005 9 0 no 0.083 0 0
1 17 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 TYR QB 24 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.076 0 0
1 19 CYS QB 11 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.075 0 0
1 20 GLY QA 34 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 21 PRO QD 20 no 80.0 100.0 0.055 0.055 0.000 6 2 no 0.000 0 0
1 22 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 ILE QG 2 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 25 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 13 no 100.0 98.9 0.581 0.588 0.007 7 0 no 0.087 0 0
1 27 GLU QB 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.077 0 0
1 27 GLU QG 16 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.076 0 0
1 28 LEU QB 15 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.085 0 0
1 28 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 31 MET QB 25 no 100.0 98.4 0.514 0.523 0.008 4 0 no 0.104 0 0
1 31 MET QG 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 10 no 100.0 76.5 0.041 0.054 0.013 8 0 no 0.136 0 0
1 33 ASN QD 23 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.092 0 0
1 34 CYS QB 7 no 0.0 0.0 0.000 0.003 0.003 10 8 no 0.092 0 0
1 35 GLU QB 22 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 36 PRO QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 36 PRO QD 21 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.045 0 0
1 38 PHE QB 9 no 70.0 99.4 0.106 0.106 0.001 8 0 no 0.064 0 0
1 39 SER QB 28 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.086 0 0
stop_
save_
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