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 |
|
|
393332 |
1qkg   |
4409 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qkg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 10
_Stereo_assign_list.Deassign_percentage 34.5
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 7.431
_Stereo_assign_list.Total_e_high_states 61.843
_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 DC Q2' 3 no 100.0 96.0 2.677 2.790 0.113 9 0 no 0.336 0 0
1 1 DC Q4 29 no 100.0 100.0 2.303 2.303 0.000 1 0 no 0.000 0 0
1 2 DG Q2' 19 no 100.0 100.0 1.172 1.172 0.000 3 0 no 0.013 0 0
1 3 DC Q2' 5 no 100.0 88.4 4.168 4.713 0.545 8 0 yes 0.648 0 1
1 3 DC Q4 18 no 100.0 99.8 2.927 2.933 0.005 3 0 no 0.073 0 0
1 4 DA Q2' 12 yes 100.0 43.9 0.125 0.285 0.160 6 0 no 0.282 0 0
1 4 DA Q6 28 no 100.0 100.0 1.726 1.726 0.000 1 0 no 0.000 0 0
1 7 DA Q2' 2 no 100.0 70.9 2.199 3.102 0.903 10 0 yes 0.833 0 1
1 7 DA Q6 27 no 100.0 100.0 2.342 2.342 0.000 1 0 no 0.000 0 0
1 8 DC Q2' 10 no 100.0 71.0 1.843 2.595 0.752 7 0 yes 0.551 0 1
1 8 DC Q4 17 no 100.0 99.8 2.975 2.982 0.006 3 0 no 0.078 0 0
1 9 DG Q2' 9 no 100.0 29.4 0.315 1.073 0.758 7 0 yes 0.687 0 1
1 9 DG Q2 21 no 100.0 100.0 3.984 3.984 0.000 2 0 no 0.000 0 0
1 10 DC Q4 26 no 100.0 100.0 2.097 2.097 0.000 1 0 no 0.000 0 0
2 1 DG Q2' 8 no 100.0 74.4 1.024 1.376 0.352 7 0 yes 0.584 0 1
2 1 DG Q2 25 no 100.0 100.0 1.447 1.447 0.000 1 0 no 0.000 0 0
2 2 DC Q2' 1 no 100.0 81.6 2.815 3.451 0.635 10 0 yes 0.537 0 1
2 2 DC Q4 16 no 100.0 99.8 4.634 4.641 0.007 4 0 no 0.083 0 0
2 3 DG Q2' 15 no 100.0 70.1 1.445 2.061 0.616 4 0 yes 0.690 0 1
2 3 DG Q2 24 no 100.0 100.0 2.109 2.109 0.000 1 0 no 0.000 0 0
2 4 DT Q2' 13 no 100.0 79.0 1.292 1.636 0.344 5 0 yes 0.586 0 1
2 5 DG Q2' 4 no 100.0 54.3 0.597 1.100 0.503 8 0 no 0.488 0 0
2 6 DA Q2' 11 no 100.0 13.6 0.191 1.399 1.208 6 0 yes 1.083 1 1
2 7 DT Q2' 7 no 100.0 84.2 1.159 1.376 0.217 7 0 no 0.460 0 0
2 8 DG Q2 23 no 100.0 100.0 1.914 1.914 0.000 1 0 no 0.000 0 0
2 9 DC Q2' 6 no 100.0 88.0 2.222 2.524 0.303 7 0 yes 0.550 0 1
2 9 DC Q4 20 no 100.0 99.8 1.128 1.130 0.002 2 0 no 0.042 0 0
2 10 DG Q2' 14 no 100.0 99.4 0.195 0.196 0.001 4 0 no 0.033 0 0
2 10 DG Q2 22 no 100.0 100.0 1.387 1.387 0.000 1 0 no 0.000 0 0
stop_
save_
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