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 |
|
|
412340 |
2bbl   |
6898 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bbl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 19.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.569
_Stereo_assign_list.Total_e_high_states 48.357
_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 GLY QA 17 no 80.0 99.5 2.444 2.457 0.012 3 0 no 0.186 0 0
1 3 TYR QB 3 no 100.0 51.9 0.978 1.884 0.906 8 2 no 0.738 0 1
1 3 TYR QD 8 yes 90.0 80.7 3.558 4.407 0.848 6 2 yes 1.338 3 7
1 3 TYR QE 13 yes 90.0 87.6 10.022 11.442 1.420 4 2 yes 2.684 2 2
1 5 GLY QA 21 no 100.0 99.4 3.050 3.069 0.020 1 0 no 0.216 0 0
1 6 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 PRO QD 6 no 100.0 24.8 2.314 9.331 7.017 7 3 yes 3.253 2 3
1 7 PRO QG 12 no 100.0 78.8 0.269 0.342 0.072 4 2 no 0.508 0 1
1 8 ASN QD 16 no 100.0 96.2 0.633 0.658 0.025 3 0 no 0.251 0 0
1 9 LYS QB 4 no 100.0 80.3 0.017 0.021 0.004 7 0 no 0.127 0 0
1 11 PRO QB 7 no 100.0 99.6 0.663 0.665 0.003 6 0 no 0.053 0 0
1 12 ASN QB 15 no 90.0 54.1 0.252 0.465 0.214 3 0 no 0.650 0 1
1 12 ASN QD 19 no 80.0 98.1 0.063 0.064 0.001 2 0 no 0.083 0 0
1 13 VAL QG 10 no 100.0 100.0 0.180 0.180 0.000 5 2 no 0.000 0 0
1 14 PRO QB 9 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.013 0 0
1 14 PRO QD 5 yes 100.0 75.0 4.728 6.306 1.578 7 3 yes 1.633 1 1
1 17 ARG QB 2 no 100.0 97.8 4.106 4.198 0.092 11 0 no 0.272 0 0
1 17 ARG QG 1 no 100.0 89.6 2.484 2.772 0.288 13 0 no 0.433 0 0
1 20 LYS QB 18 no 100.0 29.6 0.028 0.096 0.068 2 0 no 0.336 0 0
1 21 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 22 GLN QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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