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 |
|
|
601515 |
5ion   |
30032 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5ion
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 17.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.457
_Stereo_assign_list.Total_e_high_states 25.416
_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 ILE QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 LEU QD 17 no 50.0 1.6 0.021 1.272 1.251 4 0 yes 2.201 10 10
1 4 TYR QB 7 no 55.0 20.2 0.048 0.239 0.191 14 6 yes 1.042 1 1
1 6 CYS QB 4 yes 100.0 52.2 0.179 0.343 0.164 19 6 no 0.000 0 0
1 8 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 CYS QB 9 no 85.0 92.8 0.253 0.273 0.020 12 2 no 0.231 0 0
1 10 GLY QA 16 no 100.0 100.0 0.045 0.045 0.000 5 0 no 0.296 0 0
1 11 ASP QB 6 no 65.0 39.1 0.031 0.081 0.049 14 0 no 0.490 0 0
1 12 LYS QB 18 no 60.0 83.4 0.103 0.124 0.020 3 0 no 0.716 0 3
1 12 LYS QD 15 no 50.0 55.7 0.545 0.979 0.434 6 0 yes 1.112 6 8
1 13 PHE QB 14 no 100.0 100.0 0.756 0.756 0.000 7 0 no 0.054 0 0
1 14 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 ASP QB 10 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 17 ASN QB 12 yes 75.0 61.2 0.235 0.384 0.149 8 0 no 0.697 0 5
1 19 LEU QB 5 no 100.0 47.2 0.498 1.055 0.557 17 6 no 0.197 0 0
1 19 LEU QD 1 no 95.0 90.7 12.041 13.272 1.231 30 18 yes 1.519 6 13
1 21 GLN QE 23 no 100.0 100.0 0.019 0.019 0.000 1 1 no 0.280 0 0
1 21 GLN QG 13 no 100.0 97.0 2.479 2.557 0.077 8 1 no 0.280 0 0
1 22 HIS QB 3 yes 100.0 81.8 0.402 0.492 0.090 21 3 no 0.000 0 0
1 23 VAL QG 2 no 95.0 87.8 0.978 1.114 0.136 28 2 no 0.169 0 0
1 24 ARG QB 11 yes 100.0 91.3 0.634 0.695 0.061 11 1 no 0.305 0 0
1 25 ILE QG 8 no 100.0 98.5 1.691 1.717 0.026 12 0 no 0.148 0 0
1 26 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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