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 |
|
|
431416 |
2jq8   |
15271 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jq8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 31.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.288
_Stereo_assign_list.Total_e_high_states 55.466
_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 3 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 5 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QB 23 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.181 0 0
1 6 LYS QG 14 no 0.0 0.0 0.000 0.024 0.024 8 0 no 0.346 0 0
1 8 ARG QG 3 no 85.0 52.9 3.080 5.820 2.740 19 2 yes 1.768 19 50
1 9 CYS QB 13 no 95.0 0.0 0.000 0.473 0.473 8 0 yes 1.084 2 13
1 11 GLU QG 22 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.582 0 2
1 12 GLY QA 25 no 100.0 71.8 1.873 2.610 0.737 6 4 no 0.284 0 0
1 13 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 ASN QB 24 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.006 0 0
1 15 VAL QG 2 no 100.0 58.1 2.775 4.779 2.005 21 0 yes 1.166 3 62
1 16 ASP QB 16 no 85.0 65.1 2.067 3.172 1.106 8 3 yes 1.409 3 21
1 17 LYS QB 6 no 100.0 77.0 6.094 7.919 1.825 17 5 yes 0.833 0 25
1 17 LYS QE 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QG 7 no 100.0 86.0 8.088 9.401 1.313 17 6 yes 1.008 1 15
1 18 LYS QB 28 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.377 0 0
1 18 LYS QG 21 no 0.0 0.0 0.000 0.023 0.023 6 0 no 0.392 0 0
1 19 CYS QB 35 no 100.0 0.0 0.000 0.028 0.028 2 0 no 0.246 0 0
1 21 CYS QB 20 no 0.0 0.0 0.000 0.562 0.562 6 0 yes 1.541 5 8
1 22 ASP QB 4 no 100.0 73.6 2.144 2.913 0.769 19 5 yes 1.972 4 12
1 23 GLU QB 19 no 100.0 0.0 0.000 0.075 0.075 6 0 no 0.453 0 0
1 24 LEU QB 5 no 100.0 92.1 2.182 2.369 0.187 17 4 yes 1.002 1 5
1 24 LEU QD 1 no 100.0 71.8 4.445 6.188 1.743 34 7 yes 1.701 6 40
1 25 CYS QB 8 no 100.0 84.5 3.189 3.774 0.585 16 0 yes 1.148 2 12
1 26 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TYR QB 10 no 95.0 73.9 1.231 1.665 0.434 11 0 yes 1.025 2 12
1 31 CYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 CYS QB 15 no 100.0 0.0 0.000 0.242 0.242 8 2 no 0.815 0 8
1 34 ASP QB 18 no 100.0 0.0 0.000 0.067 0.067 6 0 no 0.587 0 1
1 35 TYR QB 9 no 100.0 92.3 3.009 3.261 0.252 16 2 no 0.815 0 9
1 38 GLU QB 17 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.270 0 0
1 38 GLU QG 33 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.315 0 0
1 39 CYS QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 40 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 11 no 100.0 0.0 0.000 0.010 0.010 8 0 no 0.272 0 0
1 42 GLN QB 31 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.196 0 0
stop_
save_
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