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 |
|
|
614690 |
5u9r   |
30212 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5u9r
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_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 10
_Stereo_assign_list.Total_e_low_states 0.266
_Stereo_assign_list.Total_e_high_states 23.990
_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 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
1 3 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 4 ASP QB 11 no 90.0 100.0 0.301 0.301 0.000 12 0 no 0.016 0 0
1 5 ILE QG 1 no 90.0 100.0 0.066 0.066 0.000 22 0 no 0.000 0 0
1 6 LEU QB 7 no 100.0 99.7 3.459 3.467 0.009 14 4 no 0.108 0 0
1 6 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 7 LYS QB 4 no 70.0 83.9 0.196 0.233 0.037 16 2 no 0.200 0 0
1 7 LYS QD 19 no 100.0 99.8 2.092 2.096 0.004 10 6 no 0.082 0 0
1 7 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 7 LYS QG 18 no 100.0 98.5 0.367 0.373 0.006 10 6 no 0.136 0 0
1 8 GLY QA 22 no 100.0 100.0 0.047 0.047 0.000 7 0 no 0.000 0 0
1 11 LYS QB 9 no 100.0 97.7 0.307 0.314 0.007 14 7 no 0.062 0 0
1 11 LYS QD 21 no 100.0 100.0 1.401 1.401 0.000 9 6 no 0.000 0 0
1 11 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 11 LYS QG 23 no 100.0 100.0 1.401 1.401 0.000 7 4 no 0.023 0 0
1 12 ASP QB 3 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 13 ILE QG 2 no 100.0 100.0 0.169 0.169 0.000 19 0 no 0.000 0 0
1 15 GLY QA 20 no 80.0 94.0 0.002 0.003 0.000 9 0 no 0.019 0 0
1 16 HIS QB 10 no 100.0 97.3 1.109 1.140 0.031 12 0 no 0.173 0 0
1 17 LEU QB 5 no 100.0 97.9 1.866 1.906 0.040 15 5 no 0.202 0 0
1 17 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 19 SER QB 26 no 100.0 100.0 0.339 0.339 0.000 5 0 no 0.023 0 0
1 20 LYS QB 17 no 100.0 0.0 0.000 0.038 0.038 10 4 no 0.205 0 0
1 20 LYS QD 15 no 100.0 99.5 8.336 8.376 0.040 11 4 no 0.205 0 0
1 20 LYS QG 30 no 100.0 84.9 0.290 0.342 0.052 2 0 no 0.242 0 0
1 21 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 22 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 MET QG 25 no 100.0 100.0 0.863 0.863 0.000 5 0 no 0.018 0 0
1 23 ASN QB 14 no 100.0 99.9 1.108 1.109 0.001 11 3 no 0.046 0 0
1 23 ASN QD 27 no 30.0 100.0 0.005 0.005 0.000 5 3 no 0.000 0 0
stop_
save_
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