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 |
|
|
585766 |
2mic   |
19673 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mic
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 27.3
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 22.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 8.926
_Stereo_assign_list.Total_e_high_states 42.377
_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 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 GLY QA 8 no 70.0 42.6 0.243 0.571 0.328 4 0 yes 1.384 1 3
1 8 ASN QB 9 no 80.0 15.5 0.001 0.006 0.005 4 2 no 0.121 0 0
1 8 ASN QD 20 no 100.0 100.0 0.038 0.038 0.000 2 2 no 0.000 0 0
1 9 LEU QB 18 no 80.0 89.0 1.234 1.386 0.153 2 0 yes 1.101 1 2
1 9 LEU QD 12 no 60.0 48.9 1.352 2.767 1.415 3 0 yes 2.385 3 7
1 12 VAL QG 3 yes 100.0 100.0 4.094 4.094 0.000 6 0 no 0.009 0 0
1 14 CYS QB 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 2 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.147 0 0
1 17 LEU QD 11 no 100.0 100.0 3.874 3.875 0.001 3 0 no 0.069 0 0
1 20 VAL QG 7 yes 100.0 100.0 11.373 11.378 0.005 4 0 no 0.104 0 0
1 21 VAL QG 16 yes 100.0 100.0 2.040 2.040 0.000 2 0 no 0.000 0 0
1 22 VAL QG 13 yes 100.0 100.0 1.914 1.914 0.000 3 2 no 0.000 0 0
1 23 GLY QA 4 yes 100.0 15.4 0.426 2.760 2.335 6 2 yes 0.587 0 10
1 24 LEU QB 15 no 100.0 91.7 0.003 0.003 0.000 2 0 no 0.095 0 0
1 24 LEU QD 10 no 50.0 10.2 0.532 5.209 4.678 3 0 yes 2.169 15 15
1 25 VAL QG 6 yes 100.0 100.0 6.206 6.207 0.001 4 0 no 0.052 0 0
1 27 TYR QB 1 no 100.0 99.8 0.106 0.107 0.000 8 0 no 0.026 0 0
1 30 PHE QB 22 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.211 0 0
1 31 LYS QB 21 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ASN QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QB 14 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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