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 |
|
|
403873 |
1wt7   |
6389 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wt7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 0.739
_Stereo_assign_list.Total_e_high_states 5.047
_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 CYS QB 26 no 88.0 88.5 0.052 0.059 0.007 5 0 yes 1.004 1 1
1 3 SER QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 ASP QB 25 no 40.0 27.0 0.006 0.022 0.016 5 0 no 0.483 0 0
1 10 CYS QB 11 no 36.0 99.9 0.055 0.055 0.000 8 2 no 0.041 0 0
1 12 GLY QA 31 no 4.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LYS QB 12 no 60.0 35.8 0.137 0.382 0.246 7 0 no 0.806 0 10
1 15 ASP QB 9 no 60.0 96.8 0.093 0.096 0.003 9 0 no 0.152 0 0
1 16 CYS QB 15 no 68.0 100.0 0.230 0.230 0.000 7 1 no 0.000 0 0
1 17 TYR QB 19 no 100.0 100.0 0.380 0.380 0.000 6 0 no 0.000 0 0
1 19 PRO QB 6 no 100.0 100.0 0.915 0.915 0.000 10 4 no 0.023 0 0
1 19 PRO QG 5 no 100.0 100.0 0.111 0.111 0.000 10 3 no 0.000 0 0
1 20 CYS QB 14 no 16.0 100.0 0.126 0.126 0.000 7 1 no 0.000 0 0
1 21 ARG QB 1 no 100.0 100.0 0.117 0.117 0.000 11 1 no 0.000 0 0
1 21 ARG QG 4 no 100.0 100.0 0.001 0.001 0.000 10 1 no 0.151 0 0
1 22 LYS QB 10 no 68.0 69.1 0.011 0.016 0.005 9 1 no 0.306 0 0
1 23 GLN QG 8 no 72.0 52.2 0.082 0.158 0.075 9 0 yes 1.428 2 2
1 25 GLY QA 30 no 100.0 100.0 0.025 0.025 0.000 4 0 no 0.000 0 0
1 26 CYS QB 7 no 96.0 98.1 0.398 0.406 0.008 9 0 no 0.417 0 0
1 27 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 28 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LYS QB 24 no 12.0 99.7 0.021 0.021 0.000 5 0 no 0.034 0 0
1 31 CYS QB 21 no 64.0 74.7 0.940 1.258 0.318 6 2 yes 1.482 3 7
1 33 ASN QB 28 no 76.0 56.6 0.059 0.103 0.045 4 0 no 0.437 0 0
1 34 LYS QB 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
1 35 SER QB 18 no 16.0 43.3 0.000 0.000 0.000 6 0 no 0.069 0 0
1 36 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 37 LYS QB 23 no 28.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 37 LYS QE 17 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.183 0 0
1 38 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 39 TYR QB 16 no 100.0 100.0 0.370 0.370 0.000 6 0 no 0.000 0 0
1 40 GLY QA 22 no 36.0 99.8 0.114 0.114 0.000 5 0 no 0.052 0 0
1 41 CYS QB 27 no 28.0 80.3 0.060 0.074 0.015 4 0 no 0.429 0 0
stop_
save_
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