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 |
|
|
369965 |
1bjh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bjh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 51.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 16
_Stereo_assign_list.Total_e_low_states 0.257
_Stereo_assign_list.Total_e_high_states 77.575
_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' 2 yes 100.0 100.0 2.172 2.172 0.000 7 0 no 0.000 0 0
1 1 DG Q2 29 yes 100.0 100.0 1.487 1.487 0.000 1 0 no 0.000 0 0
1 1 DG Q5' 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 DT Q2' 12 yes 100.0 100.0 4.757 4.758 0.001 5 0 no 0.028 0 0
1 2 DT Q5' 22 no 100.0 99.9 3.186 3.188 0.002 3 0 no 0.048 0 0
1 3 DA Q2' 11 yes 100.0 100.0 5.665 5.667 0.001 5 0 no 0.036 0 0
1 3 DA Q5' 21 no 100.0 100.0 2.368 2.368 0.000 3 0 no 0.003 0 0
1 3 DA Q6 28 no 100.0 100.0 1.954 1.954 0.000 1 0 no 0.000 0 0
1 4 DC Q2' 10 yes 100.0 100.0 3.412 3.412 0.000 5 0 no 0.000 0 0
1 4 DC Q4 27 yes 100.0 100.0 2.666 2.666 0.000 1 0 no 0.000 0 0
1 4 DC Q5' 20 no 100.0 100.0 2.269 2.269 0.000 3 0 no 0.000 0 0
1 5 DA Q2' 9 yes 100.0 99.8 3.827 3.833 0.006 5 0 no 0.079 0 0
1 5 DA Q5' 14 no 100.0 100.0 2.486 2.486 0.000 4 0 no 0.014 0 0
1 6 DA Q2' 4 yes 100.0 99.8 3.632 3.640 0.008 6 1 no 0.073 0 0
1 6 DA Q5' 1 no 100.0 93.1 2.911 3.127 0.217 14 1 no 0.249 0 0
1 7 DA Q2' 3 yes 100.0 99.6 3.102 3.115 0.013 6 0 no 0.089 0 0
1 7 DA Q5' 19 no 100.0 100.0 0.011 0.011 0.000 3 0 no 0.107 0 0
1 7 DA Q6 26 no 100.0 100.0 1.105 1.105 0.000 1 0 no 0.000 0 0
1 8 DG Q2' 8 yes 100.0 99.9 7.401 7.405 0.005 5 0 no 0.069 0 0
1 8 DG Q2 25 yes 100.0 100.0 2.255 2.255 0.000 1 0 no 0.000 0 0
1 8 DG Q5' 13 no 100.0 99.9 1.860 1.861 0.001 4 0 no 0.035 0 0
1 9 DT Q2' 7 yes 100.0 100.0 5.989 5.990 0.001 5 0 no 0.029 0 0
1 9 DT Q5' 18 no 100.0 100.0 2.350 2.351 0.001 3 0 no 0.031 0 0
1 10 DA Q2' 6 yes 100.0 100.0 3.527 3.527 0.000 5 0 no 0.003 0 0
1 10 DA Q5' 17 no 100.0 100.0 1.903 1.903 0.000 3 0 no 0.000 0 0
1 10 DA Q6 24 no 100.0 100.0 2.498 2.498 0.000 1 0 no 0.005 0 0
1 11 DC Q2' 5 yes 100.0 99.9 0.472 0.472 0.000 5 0 no 0.021 0 0
1 11 DC Q4 23 yes 100.0 100.0 1.499 1.499 0.000 1 0 no 0.000 0 0
1 11 DC Q5' 16 no 100.0 100.0 0.553 0.553 0.000 3 0 no 0.000 0 0
stop_
save_
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