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 |
|
|
534249 |
2lhd   |
17840 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lhd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.208
_Stereo_assign_list.Total_e_high_states 9.737
_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 TYR QB 28 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 LYS QB 25 no 10.0 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 5 LEU QB 33 no 100.0 99.6 2.191 2.200 0.010 1 0 no 0.156 0 0
1 5 LEU QD 27 no 95.0 100.0 0.788 0.788 0.000 4 1 no 0.000 0 0
1 7 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 LEU QD 26 no 90.0 100.0 1.328 1.328 0.000 4 1 no 0.000 0 0
1 8 ASN QB 1 no 70.0 99.2 0.016 0.016 0.000 13 3 no 0.039 0 0
1 8 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 9 LEU QB 7 no 90.0 100.0 0.408 0.409 0.000 10 3 no 0.038 0 0
1 9 LEU QD 14 no 25.0 100.0 0.132 0.132 0.000 7 3 no 0.017 0 0
1 11 GLN QB 5 no 10.0 99.2 0.013 0.013 0.000 10 0 no 0.034 0 0
1 14 GLU QB 19 no 100.0 100.0 0.832 0.832 0.000 6 1 no 0.034 0 0
1 18 LYS QB 6 no 90.0 99.8 0.148 0.148 0.000 10 1 no 0.050 0 0
1 20 LEU QD 32 no 85.0 100.0 0.171 0.171 0.000 1 0 no 0.015 0 0
1 21 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 29 TYR QB 12 no 100.0 100.0 1.514 1.515 0.000 7 1 no 0.050 0 0
1 30 PHE QB 9 no 100.0 100.0 0.860 0.860 0.000 9 1 no 0.011 0 0
1 31 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 2 no 100.0 100.0 0.343 0.343 0.000 11 3 no 0.006 0 0
1 32 LEU QD 10 no 15.0 100.0 0.002 0.002 0.000 8 3 no 0.002 0 0
1 35 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 GLU QB 18 no 75.0 99.4 0.237 0.238 0.001 6 1 no 0.088 0 0
1 41 GLY QA 13 no 100.0 98.8 0.040 0.041 0.000 7 2 no 0.088 0 0
1 42 VAL QG 11 no 100.0 100.0 0.042 0.042 0.000 7 1 no 0.000 0 0
1 43 TRP QB 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 TYR QB 4 no 95.0 100.0 0.275 0.275 0.000 10 0 no 0.000 0 0
1 46 LYS QB 3 no 85.0 100.0 0.111 0.111 0.000 10 0 no 0.000 0 0
1 47 ASP QB 8 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 52 PHE QB 15 no 20.0 48.5 0.000 0.000 0.000 6 0 no 0.028 0 0
1 54 VAL QG 21 no 75.0 28.1 0.076 0.272 0.195 5 0 no 0.486 0 0
1 56 GLU QB 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.035 0 0
stop_
save_
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