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 |
|
|
585830 |
2mpi   |
19979 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 14.3
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 3.925
_Stereo_assign_list.Total_e_high_states 8.536
_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 VAL QG 15 no 100.0 99.0 0.912 0.920 0.009 10 0 no 0.225 0 0
1 6 CYS QB 8 no 100.0 0.0 0.000 0.014 0.014 11 4 no 0.254 0 0
1 12 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 13 LEU QD 14 no 94.4 0.0 0.000 0.611 0.611 10 0 yes 1.150 3 14
1 15 GLN QB 13 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.073 0 0
1 16 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 LEU QD 12 no 100.0 0.0 0.000 0.081 0.081 10 0 no 0.746 0 3
1 17 GLU QB 22 no 100.0 100.0 0.009 0.009 0.000 8 0 no 0.168 0 0
1 19 TYR QB 3 no 88.9 0.0 0.000 0.202 0.202 16 4 no 0.567 0 3
1 20 CYS QB 21 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.002 0 0
2 2 VAL QG 11 no 16.7 100.0 0.001 0.001 0.000 10 0 no 0.000 0 0
2 5 HIS QB 26 no 100.0 99.5 0.989 0.993 0.005 7 0 no 0.157 0 0
2 6 LEU QD 1 no 100.0 0.0 0.000 0.014 0.014 22 8 no 0.254 0 0
2 7 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 10 ASP QB 7 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 11 LEU QD 25 no 5.6 0.2 0.000 0.004 0.004 7 0 no 0.272 0 0
2 12 VAL QG 5 no 100.0 0.0 0.000 0.515 0.515 14 0 yes 1.156 3 11
2 13 GLU QB 10 no 100.0 98.8 0.228 0.231 0.003 10 0 no 0.097 0 0
2 15 LEU QB 16 no 72.2 100.0 0.422 0.422 0.000 9 0 no 0.054 0 0
2 15 LEU QD 2 no 94.4 7.3 0.144 1.979 1.835 19 4 yes 1.310 17 29
2 17 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
2 17 LEU QD 6 no 100.0 100.0 0.062 0.062 0.000 13 0 no 0.000 0 0
2 18 VAL QG 4 no 100.0 100.0 1.094 1.094 0.000 14 0 no 0.000 0 0
2 19 CYS QB 9 no 100.0 15.2 0.000 0.001 0.001 10 0 no 0.119 0 0
2 22 ARG QB 19 no 100.0 99.2 0.487 0.491 0.004 8 0 no 0.210 0 0
2 25 PHE QB 18 no 94.4 24.7 0.096 0.390 0.294 8 0 yes 0.564 0 9
2 26 TYR QB 17 no 94.4 20.4 0.085 0.418 0.333 8 0 no 0.566 0 12
2 29 PRO QG 28 no 66.7 100.0 0.081 0.081 0.000 2 0 no 0.004 0 0
stop_
save_
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