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 |
|
|
611940 |
5tcz   |
30181 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tcz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 62.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 83.235
_Stereo_assign_list.Total_e_high_states 184.586
_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 4 CYS QB 9 no 100.0 64.6 2.527 3.913 1.385 10 0 yes 1.779 7 30
1 5 GLN QB 5 no 95.0 28.9 3.493 12.099 8.606 16 6 yes 3.666 40 62
1 5 GLN QE 15 no 100.0 89.0 8.191 9.206 1.015 8 7 yes 1.407 5 19
1 6 LYS QB 14 no 100.0 82.7 4.730 5.720 0.990 8 2 yes 1.817 6 13
1 6 LYS QG 26 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.319 0 0
1 7 TRP QB 19 no 100.0 83.5 1.332 1.594 0.262 6 1 yes 1.192 2 4
1 8 MET QB 22 no 100.0 79.5 6.173 7.768 1.596 5 1 yes 3.394 7 11
1 8 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLN QB 7 no 100.0 74.9 10.015 13.376 3.361 12 4 yes 1.982 12 31
1 9 GLN QE 21 no 50.0 6.4 0.148 2.301 2.153 6 5 yes 3.043 12 17
1 9 GLN QG 12 no 95.0 0.0 0.000 2.748 2.748 8 0 yes 3.614 11 29
1 11 CYS QB 11 no 100.0 80.9 3.636 4.492 0.856 9 1 yes 1.393 1 23
1 12 ASP QB 13 no 100.0 90.6 7.821 8.637 0.816 8 2 yes 1.304 4 20
1 13 SER QB 20 no 95.0 0.0 0.000 0.427 0.427 6 2 no 0.986 0 6
1 14 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QB 4 no 95.0 76.4 6.445 8.437 1.993 17 6 yes 2.162 13 24
1 15 ARG QD 2 no 100.0 31.7 5.412 17.059 11.646 18 7 yes 2.866 71 117
1 15 ARG QG 28 no 0.0 0.0 0.000 0.105 0.105 4 2 no 0.770 0 3
1 15 ARG QH1 16 no 100.0 93.1 3.290 3.535 0.245 7 3 no 0.770 0 8
1 19 GLU QG 35 no 0.0 0.0 0.000 0.311 0.311 2 2 no 0.980 0 5
1 21 MET QB 6 no 95.0 24.6 3.842 15.619 11.777 14 2 yes 4.528 50 84
1 24 ARG QB 8 no 100.0 86.0 4.835 5.622 0.788 11 2 yes 1.409 2 17
1 24 ARG QD 34 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.043 0 0
1 24 ARG QG 18 no 100.0 99.7 1.707 1.712 0.005 6 0 no 0.273 0 0
1 24 ARG QH1 32 no 100.0 69.9 3.868 5.531 1.663 2 0 yes 2.437 11 16
1 25 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TRP QB 3 no 100.0 34.2 3.587 10.501 6.914 17 1 yes 3.088 46 75
1 27 CYS QB 1 no 90.0 59.5 12.938 21.752 8.814 19 2 yes 3.044 58 91
1 28 LYS QB 30 no 0.0 0.0 0.000 0.003 0.003 2 0 no 0.197 0 0
1 28 LYS QD 23 no 0.0 0.0 0.000 0.428 0.428 4 0 yes 1.590 1 11
1 29 LYS QB 17 no 100.0 76.3 2.870 3.762 0.892 6 0 yes 2.279 6 11
1 29 LYS QG 27 no 80.0 0.0 0.000 10.718 10.718 4 2 yes 3.974 42 56
1 30 LYS QB 29 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.379 0 0
1 31 LEU QB 10 no 95.0 62.6 4.490 7.176 2.686 9 0 yes 2.882 18 27
stop_
save_
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