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 |
|
|
651315 |
6kra   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6kra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.2
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 5.706
_Stereo_assign_list.Total_e_high_states 8.870
_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 2 ARG QG 13 no 70.0 44.6 0.229 0.514 0.285 4 0 yes 1.264 2 2
1 4 CYS QB 4 yes 100.0 85.1 1.172 1.377 0.206 7 1 no 0.767 0 2
1 5 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 CYS QB 3 no 100.0 21.8 1.072 4.911 3.839 7 1 yes 1.732 16 36
1 7 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QG 25 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.434 0 0
1 11 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QG 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 14 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QG 11 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.204 0 0
1 17 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLY QA 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 CYS QB 8 no 100.0 98.1 0.037 0.038 0.001 5 1 no 0.609 0 1
1 22 ASN QB 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ILE QG 10 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.220 0 0
1 24 ASN QD 17 no 0.0 0.0 0.000 0.159 0.159 2 0 no 0.806 0 3
1 26 ARG QB 5 no 70.0 100.0 0.008 0.008 0.000 6 0 no 0.000 0 0
1 26 ARG QG 16 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ILE QG 2 no 100.0 37.1 0.597 1.611 1.014 8 0 yes 1.248 5 12
1 29 SER QB 1 no 70.0 19.0 0.032 0.167 0.135 8 0 yes 1.233 1 1
1 30 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 LEU QD 15 no 70.0 24.9 0.006 0.026 0.019 2 0 no 0.203 0 0
1 31 CYS QB 7 no 100.0 100.0 0.011 0.011 0.000 5 1 no 0.000 0 0
1 32 CYS QB 6 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.041 0 0
1 33 ARG QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 ARG QG 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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