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 |
|
|
563189 |
2m5z   |
19094 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 12.8
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 17.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.274
_Stereo_assign_list.Total_e_high_states 336.781
_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 6 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QB 15 no 100.0 86.4 2.300 2.663 0.363 11 5 no 0.000 0 0
1 7 LEU QD 4 no 100.0 72.3 43.972 60.796 16.824 18 4 yes 3.283 2 2
1 8 VAL QG 1 no 100.0 100.0 11.788 11.788 0.000 48 6 no 0.000 0 0
1 10 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PHE QB 3 yes 95.0 94.0 0.613 0.653 0.039 19 4 yes 0.688 0 19
1 11 PHE QD 6 yes 95.0 93.6 33.313 35.599 2.285 16 5 yes 3.271 7 10
1 11 PHE QE 12 yes 95.0 92.8 29.413 31.683 2.270 12 2 yes 3.541 5 6
1 13 TRP QB 19 no 100.0 100.0 1.109 1.110 0.000 8 1 no 0.039 0 0
1 14 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 2 no 100.0 93.7 19.498 20.811 1.314 39 9 yes 1.078 1 2
1 17 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 17 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QB 35 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.155 0 0
1 19 TYR QB 9 no 100.0 98.0 0.319 0.326 0.007 13 2 no 0.000 0 0
1 19 TYR QD 5 no 95.0 95.0 28.656 30.156 1.501 16 2 yes 2.823 5 6
1 19 TYR QE 13 no 95.0 94.1 26.420 28.083 1.663 11 0 yes 3.440 7 8
1 20 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 20 TYR QD 7 no 100.0 100.0 19.879 19.883 0.004 14 2 no 0.102 0 0
1 20 TYR QE 21 no 100.0 100.0 20.794 20.794 0.000 6 0 no 0.000 0 0
1 21 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 MET QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 26 PHE QD 10 yes 100.0 100.0 32.013 32.014 0.001 12 2 no 0.064 0 0
1 26 PHE QE 14 yes 100.0 100.0 35.393 35.394 0.000 11 2 no 0.018 0 0
1 29 GLU QG 16 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.047 0 0
1 31 TRP QB 8 no 100.0 100.0 1.614 1.614 0.000 13 1 no 0.000 0 0
1 34 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QB 18 no 100.0 100.0 0.030 0.030 0.000 9 1 no 0.000 0 0
1 35 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 TRP QB 17 no 100.0 100.0 0.420 0.420 0.000 9 0 no 0.000 0 0
1 40 ILE QG 20 no 100.0 100.0 2.961 2.961 0.000 8 2 no 0.000 0 0
1 41 LYS QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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