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 |
|
|
583145 |
2mfs   |
19570 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_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 0.025
_Stereo_assign_list.Total_e_high_states 15.518
_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 CYS QB 15 no 100.0 100.0 0.930 0.930 0.000 7 0 no 0.000 0 0
1 2 VAL QG 1 no 60.0 100.0 0.093 0.093 0.000 30 7 no 0.000 0 0
1 3 LEU QB 7 no 100.0 99.8 1.974 1.978 0.004 10 4 no 0.080 0 0
1 3 LEU QD 2 no 100.0 100.0 1.217 1.217 0.000 13 9 no 0.000 0 0
1 5 GLY QA 19 no 100.0 93.1 0.038 0.041 0.003 6 4 no 0.093 0 0
1 6 GLN QB 21 no 100.0 99.9 1.895 1.897 0.001 5 2 no 0.077 0 0
1 6 GLN QE 23 no 45.0 99.7 0.208 0.208 0.001 5 3 no 0.076 0 0
1 8 CYS QB 16 no 100.0 99.0 0.194 0.196 0.002 7 2 no 0.117 0 0
1 9 ASP QB 8 no 100.0 99.9 2.906 2.908 0.002 9 0 no 0.107 0 0
1 10 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 ASN QD 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 12 ARG QB 36 no 25.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 12 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 3 no 100.0 99.9 0.315 0.316 0.000 11 4 no 0.031 0 0
1 14 PRO QG 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.051 0 0
1 15 ARG QB 28 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 15 ARG QG 9 no 30.0 99.1 0.010 0.011 0.000 9 4 no 0.031 0 0
1 16 CYS QB 29 no 90.0 99.9 0.021 0.021 0.000 3 1 no 0.011 0 0
1 17 CYS QB 22 no 100.0 100.0 2.738 2.738 0.001 5 3 no 0.069 0 0
1 20 GLN QB 4 no 100.0 99.1 0.299 0.302 0.003 10 3 no 0.121 0 0
1 20 GLN QE 24 no 5.0 100.0 0.001 0.001 0.000 5 4 no 0.000 0 0
1 20 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 33 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.087 0 0
1 22 ASN QB 13 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.051 0 0
1 23 CYS QB 12 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.024 0 0
1 24 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.051 0 0
1 25 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 26 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 PRO QB 20 no 85.0 100.0 1.515 1.515 0.000 5 0 no 0.042 0 0
1 27 PRO QD 5 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 28 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 29 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 31 GLY QA 17 no 100.0 99.7 0.407 0.408 0.001 6 0 no 0.084 0 0
1 32 VAL QG 11 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.093 0 0
1 33 CYS QB 10 no 100.0 100.0 0.557 0.557 0.000 8 0 no 0.042 0 0
stop_
save_
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