NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481267 |
1bgz   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bgz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 30.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 13.9
_Stereo_assign_list.Model_count 6
_Stereo_assign_list.Total_e_low_states 6.803
_Stereo_assign_list.Total_e_high_states 61.296
_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 G Q2 35 yes 100.0 100.0 0.270 0.270 0.000 1 0 no 0.000 0 0
1 1 G Q5' 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 G Q2 33 yes 100.0 100.0 0.446 0.446 0.000 1 0 no 0.000 0 0
1 2 G Q5' 18 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 3 G Q2 32 yes 100.0 100.0 0.472 0.472 0.000 1 0 no 0.000 0 0
1 3 G Q5' 7 no 100.0 97.6 1.368 1.402 0.034 6 2 no 0.264 0 0
1 4 A Q5' 20 no 100.0 100.0 0.796 0.796 0.000 3 2 no 0.000 0 0
1 4 A Q6 31 no 100.0 100.0 1.111 1.111 0.000 1 0 no 0.000 0 0
1 5 U Q5' 9 no 83.3 46.0 0.001 0.001 0.001 5 1 no 0.069 0 0
1 6 A Q5' 36 no 50.0 91.1 0.626 0.687 0.061 1 1 no 0.272 0 0
1 7 C Q4 30 yes 100.0 98.3 2.339 2.379 0.040 1 0 no 0.269 0 0
1 7 C Q5' 12 no 100.0 100.0 1.655 1.655 0.000 5 2 no 0.000 0 0
1 8 U Q5' 22 no 100.0 88.4 2.538 2.872 0.334 2 2 yes 0.733 0 4
1 9 G Q5' 5 no 100.0 99.0 0.498 0.503 0.005 7 2 no 0.093 0 0
1 10 C Q4 29 yes 100.0 97.9 3.745 3.827 0.082 1 0 no 0.388 0 0
1 10 C Q5' 11 no 100.0 99.3 2.969 2.991 0.022 5 2 no 0.279 0 0
1 11 U Q5' 17 no 100.0 100.0 0.890 0.890 0.000 4 2 no 0.000 0 0
1 12 U Q5' 2 no 100.0 97.4 1.557 1.599 0.042 12 0 no 0.462 0 0
1 13 C Q5' 1 no 100.0 65.0 4.534 6.971 2.438 16 2 yes 1.686 5 12
1 14 G Q2 28 yes 100.0 68.7 4.576 6.657 2.081 1 0 yes 1.888 6 6
1 14 G Q5' 3 no 100.0 17.0 0.031 0.186 0.154 9 0 no 0.553 0 1
1 15 G Q2 27 yes 100.0 98.6 3.608 3.658 0.050 1 0 no 0.276 0 0
1 15 G Q5' 19 no 100.0 84.7 2.477 2.926 0.449 3 1 yes 1.048 1 3
1 16 U Q5' 16 no 100.0 99.9 0.911 0.912 0.000 4 2 no 0.053 0 0
1 17 A Q5' 8 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 18 A Q5' 4 no 66.7 7.7 0.076 0.984 0.909 8 3 yes 1.049 3 6
1 18 A Q6 21 no 100.0 100.0 1.060 1.060 0.000 2 0 no 0.000 0 0
1 19 G Q2 26 yes 100.0 100.0 0.189 0.189 0.000 1 0 no 0.000 0 0
1 19 G Q5' 15 no 100.0 99.6 1.474 1.479 0.005 4 2 no 0.135 0 0
1 20 U Q5' 10 no 100.0 100.0 1.346 1.346 0.000 5 2 no 0.000 0 0
1 21 C Q4 25 yes 100.0 99.2 2.151 2.167 0.016 1 0 no 0.217 0 0
1 21 C Q5' 14 no 100.0 99.5 1.807 1.816 0.008 4 2 no 0.190 0 0
1 22 C Q4 24 yes 100.0 99.8 2.464 2.469 0.006 1 0 no 0.133 0 0
1 22 C Q5' 6 no 100.0 99.6 1.741 1.749 0.007 6 2 no 0.136 0 0
1 23 C Q4 23 yes 100.0 99.3 2.774 2.794 0.019 1 0 no 0.210 0 0
1 23 C Q5' 13 no 100.0 98.2 1.993 2.030 0.037 4 2 no 0.254 0 0
stop_
save_
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