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 |
|
|
370622 |
1byx   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1byx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.694
_Stereo_assign_list.Total_e_high_states 43.370
_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 Q5' 32 no 5.0 62.0 0.021 0.034 0.013 1 0 no 0.505 0 1
1 2 C Q4 10 no 100.0 99.4 2.911 2.927 0.016 6 0 no 0.448 0 0
1 2 C Q5' 15 no 100.0 99.7 0.182 0.182 0.000 3 0 no 0.052 0 0
1 3 A Q5' 29 no 65.0 88.3 0.012 0.014 0.002 2 0 no 0.078 0 0
1 3 A Q6 28 no 100.0 99.5 3.542 3.558 0.017 2 0 no 0.455 0 0
1 4 G Q2 27 no 100.0 100.0 3.059 3.059 0.000 2 0 no 0.000 0 0
1 4 G Q5' 16 no 100.0 94.6 0.131 0.138 0.007 3 1 no 0.092 0 0
1 5 U Q5' 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 G Q2 26 no 100.0 99.4 3.624 3.647 0.023 2 0 no 0.523 0 1
1 6 G Q5' 25 no 100.0 99.5 0.211 0.212 0.001 2 0 no 0.060 0 0
1 7 G Q2 24 no 100.0 100.0 2.681 2.681 0.000 2 0 no 0.000 0 0
1 7 G Q5' 23 no 100.0 96.2 0.185 0.193 0.007 2 0 no 0.100 0 0
1 8 C Q4 22 no 100.0 100.0 0.055 0.055 0.000 2 0 no 0.000 0 0
1 8 C Q5' 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 DG Q5' 14 yes 85.0 63.1 0.384 0.608 0.224 3 0 yes 1.540 2 2
2 2 DC Q4 7 no 100.0 99.7 3.425 3.437 0.011 8 2 no 0.377 0 0
2 2 DC Q5' 13 no 100.0 88.5 1.937 2.190 0.253 3 0 yes 0.572 0 10
2 3 DC Q4 6 no 100.0 100.0 2.897 2.897 0.000 8 2 no 0.059 0 0
2 3 DC Q5' 20 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 DA Q5' 30 no 45.0 96.6 0.009 0.009 0.000 1 0 no 0.075 0 0
2 4 DA Q6 19 no 100.0 98.7 3.700 3.747 0.047 2 0 no 0.733 0 2
2 5 DC Q2' 1 no 100.0 99.4 0.944 0.950 0.006 19 4 no 0.081 0 0
2 5 DC Q4 5 no 100.0 99.0 4.866 4.917 0.051 8 0 no 0.613 0 2
2 5 DC Q5' 12 no 90.0 6.7 0.000 0.004 0.004 3 0 no 0.084 0 0
2 6 DT Q2' 2 no 100.0 99.2 0.763 0.769 0.006 15 4 no 0.080 0 0
2 6 DT Q5' 9 no 100.0 99.9 0.420 0.420 0.000 8 4 no 0.061 0 0
2 7 DG Q2' 3 no 100.0 99.8 0.879 0.881 0.002 12 0 no 0.066 0 0
2 7 DG Q2 18 no 100.0 100.0 3.479 3.479 0.000 2 0 no 0.062 0 0
2 7 DG Q5' 8 no 90.0 100.0 0.003 0.003 0.000 8 4 no 0.000 0 0
2 8 DC Q2' 4 no 100.0 99.9 2.246 2.247 0.001 9 1 no 0.087 0 0
2 8 DC Q4 17 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
2 8 DC Q5' 11 no 100.0 1.8 0.000 0.001 0.001 6 1 no 0.084 0 0
stop_
save_
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