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 |
|
|
633207 |
6e5j   |
30498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6e5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 16.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.503
_Stereo_assign_list.Total_e_high_states 25.202
_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 1 ASN QD 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 CYS QB 10 no 60.0 20.4 0.529 2.591 2.062 8 1 yes 2.460 7 11
1 5 LYS QB 21 no 100.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 5 LYS QG 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 LEU QB 17 no 100.0 28.1 0.015 0.052 0.038 5 1 no 0.266 0 0
1 7 LEU QD 6 no 90.0 93.3 3.057 3.277 0.220 12 0 yes 1.082 1 2
1 8 LYS QB 19 no 60.0 100.0 0.062 0.062 0.000 4 2 no 0.000 0 0
1 8 LYS QG 22 no 90.0 100.0 0.000 0.000 0.000 2 1 no 0.009 0 0
1 10 ARG QB 11 no 80.0 34.7 0.056 0.160 0.105 7 0 no 0.772 0 2
1 10 ARG QD 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ARG QG 14 no 90.0 88.6 0.012 0.013 0.002 6 0 no 0.238 0 0
1 11 TYR QB 4 no 100.0 75.1 0.516 0.687 0.171 13 2 no 0.179 0 0
1 13 GLY QA 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 1 yes 90.0 73.9 4.798 6.494 1.696 20 5 yes 2.105 5 15
1 15 GLU QG 15 yes 90.0 77.5 0.161 0.208 0.047 6 3 no 0.664 0 1
1 17 ARG QB 8 no 100.0 91.1 0.202 0.222 0.020 9 1 no 0.195 0 0
1 17 ARG QG 7 yes 100.0 99.4 0.166 0.167 0.001 11 1 no 0.101 0 0
1 18 CYS QB 2 no 60.0 13.2 0.792 6.023 5.230 16 4 yes 2.644 14 31
1 19 ASP QB 9 no 100.0 93.1 0.072 0.077 0.005 8 1 no 0.230 0 0
1 21 PRO QD 3 no 100.0 100.0 0.022 0.022 0.000 14 4 no 0.196 0 0
1 21 PRO QG 12 no 80.0 25.9 0.007 0.027 0.020 7 4 no 0.179 0 0
1 24 GLU QB 13 no 100.0 100.0 0.064 0.064 0.000 6 0 no 0.000 0 0
1 26 HIS QB 5 yes 100.0 81.9 4.017 4.906 0.889 13 4 no 0.664 0 1
1 27 CYS QB 16 no 70.0 100.0 0.121 0.121 0.000 5 0 no 0.000 0 0
stop_
save_
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