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 |
|
|
545146 |
2lvu   |
18586 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 14.7
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.907
_Stereo_assign_list.Total_e_high_states 45.282
_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 PRO QB 20 no 70.0 92.1 0.030 0.033 0.003 9 0 no 0.142 0 0
1 2 PRO QD 21 yes 100.0 99.9 0.783 0.784 0.001 9 2 no 0.073 0 0
1 2 PRO QG 30 no 70.0 57.6 0.053 0.091 0.039 3 2 no 0.398 0 0
1 4 VAL QG 6 no 85.0 89.6 11.262 12.576 1.314 22 8 yes 1.942 8 20
1 5 CYS QB 4 no 100.0 92.2 2.737 2.969 0.232 23 2 no 0.362 0 0
1 6 GLU QB 19 no 5.0 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
1 6 GLU QG 34 no 70.0 55.9 0.003 0.006 0.003 1 0 no 0.297 0 0
1 7 ARG QB 13 yes 100.0 97.6 0.333 0.341 0.008 18 8 no 0.132 0 0
1 7 ARG QD 14 no 100.0 0.0 0.000 0.001 0.001 18 16 no 0.082 0 0
1 7 ARG QG 12 no 100.0 10.6 0.001 0.007 0.006 18 8 no 0.147 0 0
1 8 CYS QB 16 no 100.0 93.2 0.065 0.069 0.005 13 0 no 0.186 0 0
1 9 GLY QA 23 no 100.0 10.7 0.056 0.525 0.469 8 2 no 0.192 0 0
1 10 LYS QB 26 no 100.0 100.0 0.187 0.187 0.000 5 0 no 0.000 0 0
1 10 LYS QE 29 no 0.0 0.0 0.000 0.072 0.072 4 4 no 0.630 0 3
1 10 LYS QG 18 no 45.0 27.7 0.089 0.320 0.231 12 4 no 0.667 0 9
1 11 ARG QB 8 yes 80.0 48.8 0.356 0.729 0.374 20 7 no 0.523 0 3
1 11 ARG QD 25 no 60.0 34.6 0.007 0.021 0.014 7 4 no 0.296 0 0
1 11 ARG QG 9 no 75.0 64.6 1.088 1.686 0.598 20 9 yes 1.099 6 13
1 12 PHE QB 1 no 100.0 99.3 0.951 0.958 0.007 31 12 no 0.169 0 0
1 13 VAL QG 15 no 80.0 89.4 1.702 1.904 0.201 14 2 no 0.628 0 4
1 14 GLN QB 17 yes 80.0 79.0 0.754 0.954 0.200 12 2 no 0.562 0 1
1 14 GLN QG 27 no 100.0 0.0 0.000 0.029 0.029 5 2 no 0.289 0 0
1 17 GLN QB 7 no 100.0 76.8 0.352 0.458 0.106 21 6 no 0.136 0 0
1 18 LEU QB 5 no 100.0 100.0 3.918 3.918 0.000 23 5 no 0.071 0 0
1 18 LEU QD 2 no 95.0 96.4 14.867 15.428 0.561 27 10 yes 1.374 5 8
1 20 ASN QD 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 HIS QB 11 no 50.0 0.8 0.001 0.077 0.077 18 2 no 0.220 0 0
1 22 ILE QG 3 no 10.0 24.8 0.011 0.044 0.033 26 1 no 0.540 0 1
1 23 ARG QB 32 no 100.0 0.0 0.000 0.128 0.128 2 0 no 0.392 0 0
1 23 ARG QD 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 23 ARG QG 22 no 50.0 23.9 0.043 0.178 0.136 8 2 no 0.557 0 8
1 24 HIS QB 31 no 5.0 95.8 0.000 0.000 0.000 2 0 no 0.013 0 0
1 25 HIS QB 10 yes 80.0 92.7 0.721 0.778 0.057 19 0 no 0.405 0 0
1 26 ASP QB 24 no 15.0 60.7 0.004 0.007 0.003 7 0 no 0.142 0 0
stop_
save_
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