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 |
|
|
615341 |
5j4w   |
30056 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5j4w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.457
_Stereo_assign_list.Total_e_high_states 25.232
_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 DG Q2' 18 no 100.0 100.0 0.014 0.014 0.000 10 0 no 0.007 0 0
1 1 DG Q2 16 no 100.0 100.0 0.862 0.862 0.000 11 2 no 0.000 0 0
1 1 DG Q5' 25 no 100.0 97.8 0.115 0.118 0.003 6 0 no 0.076 0 0
1 2 DG Q2' 8 no 100.0 72.1 0.081 0.112 0.031 13 0 no 0.217 0 0
1 2 DG Q2 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 DT Q2' 17 no 100.0 98.8 0.625 0.632 0.008 10 0 no 0.101 0 0
1 3 DT Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 DT Q2' 4 no 100.0 99.6 4.024 4.039 0.014 18 6 no 0.120 0 0
1 4 DT Q5' 6 no 100.0 97.8 0.011 0.011 0.000 15 4 no 0.093 0 0
1 5 DT Q2' 21 no 100.0 71.0 0.087 0.123 0.036 9 0 no 0.160 0 0
1 6 DG Q2' 14 no 100.0 99.4 1.921 1.934 0.012 11 0 no 0.111 0 0
1 7 DG Q2' 7 no 100.0 74.5 0.018 0.024 0.006 14 4 no 0.116 0 0
1 7 DG Q2 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DG Q5' 23 no 100.0 99.5 1.007 1.012 0.005 7 4 no 0.087 0 0
1 8 DT Q2' 3 no 100.0 99.7 4.393 4.404 0.011 18 5 no 0.503 0 1
1 8 DT Q5' 30 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0
1 9 DT Q2' 10 no 100.0 98.8 1.760 1.783 0.022 12 3 no 0.147 0 0
1 9 DT Q5' 2 no 80.0 42.7 0.594 1.391 0.797 22 6 yes 0.986 0 10
1 10 DT Q2' 20 no 100.0 100.0 0.569 0.569 0.000 9 0 no 0.021 0 0
1 11 DT Q2' 12 no 100.0 97.1 0.185 0.190 0.005 12 4 no 0.141 0 0
1 11 DT Q5' 1 no 100.0 99.1 0.874 0.882 0.008 23 6 no 0.113 0 0
1 12 DG Q2' 9 no 80.0 75.2 0.052 0.069 0.017 13 5 no 0.138 0 0
1 12 DG Q2 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DG Q5' 26 no 20.0 96.3 0.002 0.002 0.000 4 4 no 0.025 0 0
1 13 DG Q2' 5 no 100.0 97.9 0.656 0.670 0.014 17 4 no 0.133 0 0
1 13 DG Q2 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 DG Q5' 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 14 DT Q2' 19 no 70.0 44.0 0.360 0.819 0.459 9 0 yes 0.991 0 10
1 15 DT Q2' 15 no 100.0 100.0 4.758 4.759 0.001 11 2 no 0.058 0 0
1 16 DG Q2' 13 no 70.0 90.1 0.021 0.024 0.002 11 0 no 0.075 0 0
1 16 DG Q2 22 no 100.0 99.8 0.776 0.777 0.002 7 3 no 0.058 0 0
1 17 DG Q2' 24 no 100.0 95.8 0.011 0.011 0.000 6 0 no 0.054 0 0
1 17 DG Q2 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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