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 |
|
|
577697 |
2mov   |
19953 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mov
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.135
_Stereo_assign_list.Total_e_high_states 45.896
_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 11 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 18 no 100.0 100.0 1.302 1.302 0.000 3 1 no 0.000 0 0
1 15 VAL QG 5 no 100.0 100.0 5.279 5.279 0.000 6 0 no 0.000 0 0
1 16 LEU QD 7 no 100.0 100.0 2.533 2.533 0.000 5 1 no 0.003 0 0
1 18 CYS QB 28 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.183 0 0
1 29 LEU QD 27 no 100.0 100.0 3.714 3.714 0.000 2 0 no 0.000 0 0
1 33 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 43 VAL QG 33 no 100.0 100.0 1.616 1.616 0.000 1 0 no 0.000 0 0
1 44 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 49 GLY QA 25 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.354 0 0
1 51 PRO QB 13 no 100.0 0.0 0.000 0.037 0.037 4 0 no 0.234 0 0
1 53 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 12 no 100.0 99.9 0.538 0.539 0.001 4 0 no 0.068 0 0
1 58 VAL QG 17 no 100.0 100.0 5.461 5.461 0.000 3 0 no 0.000 0 0
1 59 LEU QD 1 no 90.0 100.0 0.515 0.515 0.000 11 2 no 0.000 0 0
1 61 ASN QB 11 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 64 LEU QD 4 no 100.0 100.0 3.074 3.074 0.000 7 1 no 0.000 0 0
1 65 PHE QB 16 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 LEU QD 2 no 100.0 100.0 2.335 2.336 0.000 8 2 no 0.044 0 0
1 69 VAL QG 3 no 100.0 100.0 1.876 1.876 0.000 7 1 no 0.000 0 0
1 71 ILE QG 10 no 100.0 91.5 0.617 0.674 0.057 4 0 no 0.302 0 0
1 72 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 92 ASN QD 21 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.215 0 0
1 93 TYR QE 32 yes 100.0 100.0 8.237 8.239 0.002 1 0 no 0.126 0 0
1 94 ARG QG 20 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 95 VAL QG 31 no 100.0 100.0 4.876 4.876 0.000 2 1 no 0.000 0 0
1 97 VAL QG 6 no 100.0 99.8 3.787 3.794 0.007 6 1 no 0.141 0 0
1 99 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 100 ILE QG 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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