NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439189 |
2k67   |
15860 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k67
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.006
_Stereo_assign_list.Total_e_high_states 36.307
_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 DT Q2' 2 no 100.0 100.0 0.799 0.799 0.000 11 2 no 0.000 0 0
1 1 DT Q5' 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 2 DT Q2' 8 no 100.0 100.0 0.607 0.607 0.000 9 2 no 0.017 0 0
1 2 DT Q5' 10 no 100.0 99.9 0.566 0.566 0.000 8 2 no 0.032 0 0
1 3 DA Q2' 15 no 100.0 100.0 1.148 1.148 0.000 7 3 no 0.032 0 0
1 3 DA Q5' 19 no 100.0 100.0 0.493 0.493 0.000 5 1 no 0.000 0 0
1 3 DA Q6 35 yes 100.0 100.0 2.468 2.468 0.000 1 0 no 0.025 0 0
1 4 DA Q2' 7 no 100.0 100.0 1.571 1.571 0.000 9 2 no 0.004 0 0
1 4 DA Q5' 24 no 100.0 100.0 1.238 1.238 0.000 5 2 no 0.032 0 0
1 4 DA Q6 34 yes 100.0 100.0 2.291 2.291 0.000 1 0 no 0.017 0 0
1 5 DT Q2' 4 no 100.0 100.0 0.619 0.619 0.000 10 2 no 0.000 0 0
1 5 DT Q5' 26 no 100.0 100.0 0.469 0.469 0.000 4 1 no 0.000 0 0
1 6 DT Q2' 3 no 100.0 100.0 0.615 0.615 0.000 10 2 no 0.000 0 0
1 6 DT Q5' 17 no 100.0 100.0 0.532 0.532 0.000 6 1 no 0.000 0 0
1 7 DT Q2' 25 no 100.0 100.0 0.605 0.605 0.000 4 0 no 0.000 0 0
1 7 DT Q5' 12 no 100.0 100.0 0.551 0.551 0.000 7 2 no 0.000 0 0
1 11 DA Q2' 14 no 100.0 0.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 11 DA Q5' 28 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 11 DA Q6 33 yes 100.0 100.0 2.505 2.505 0.000 1 0 no 0.027 0 0
1 12 DA Q2' 13 no 100.0 100.0 0.994 0.994 0.000 7 3 no 0.000 0 0
1 12 DA Q5' 23 no 60.0 100.0 0.111 0.111 0.000 5 2 no 0.000 0 0
1 12 DA Q6 32 yes 100.0 100.0 2.559 2.559 0.000 1 0 no 0.034 0 0
1 13 DA Q2' 6 no 100.0 100.0 0.952 0.952 0.000 10 3 no 0.000 0 0
1 13 DA Q5' 22 no 90.0 100.0 0.293 0.293 0.000 5 2 no 0.000 0 0
1 13 DA Q6 31 yes 100.0 100.0 2.431 2.432 0.000 1 0 no 0.029 0 0
1 14 DT Q2' 1 no 100.0 100.0 0.621 0.621 0.000 12 4 no 0.000 0 0
1 14 DT Q5' 21 no 95.0 100.0 0.395 0.395 0.000 5 2 no 0.000 0 0
1 15 DT Q2' 5 no 100.0 100.0 2.171 2.171 0.000 10 3 no 0.000 0 0
1 15 DT Q5' 18 no 100.0 100.0 0.235 0.235 0.000 6 2 no 0.009 0 0
1 16 DA Q2' 9 no 100.0 99.7 1.424 1.428 0.004 9 4 no 0.074 0 0
1 16 DA Q5' 20 no 55.0 100.0 0.035 0.035 0.000 5 2 no 0.000 0 0
1 16 DA Q6 30 yes 100.0 100.0 2.475 2.475 0.000 1 0 no 0.016 0 0
1 17 DA Q2' 27 no 100.0 100.0 1.851 1.852 0.000 2 0 no 0.034 0 0
1 17 DA Q5' 11 no 100.0 100.0 0.004 0.004 0.000 8 4 no 0.074 0 0
1 17 DA Q6 29 yes 100.0 100.0 2.672 2.672 0.000 1 0 no 0.020 0 0
stop_
save_
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