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 |
|
|
370403 |
1but   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1but
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 11.1
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 77.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 52.241
_Stereo_assign_list.Total_e_high_states 240.643
_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' 18 no 100.0 92.4 5.297 5.730 0.433 14 0 no 0.538 0 2
1 1 DC Q5' 28 yes 100.0 57.8 0.206 0.356 0.150 6 0 no 0.440 0 0
1 2 DA Q2' 6 no 100.0 77.0 6.594 8.564 1.970 24 0 yes 0.945 0 17
1 3 DT Q2' 14 no 100.0 85.8 5.510 6.425 0.915 16 0 yes 0.856 0 10
1 3 DT Q5' 27 no 100.0 80.8 6.278 7.768 1.490 6 0 yes 0.968 0 20
1 4 DG Q2' 10 no 100.0 68.1 4.886 7.173 2.287 20 0 yes 1.009 5 20
1 5 DG Q2' 5 no 100.0 52.3 4.639 8.865 4.226 24 0 yes 1.717 10 30
1 5 DG Q5' 32 no 100.0 91.1 7.142 7.840 0.698 4 0 yes 0.835 0 10
1 6 DC Q2' 8 no 100.0 80.4 11.578 14.401 2.823 24 4 yes 1.372 10 20
1 6 DC Q5' 26 no 100.0 72.1 7.356 10.202 2.845 6 0 yes 1.151 20 30
1 7 DC Q2' 17 no 100.0 46.2 0.825 1.786 0.961 14 0 yes 0.952 0 10
1 7 DC Q5' 22 no 100.0 77.2 10.992 14.235 3.243 8 4 yes 1.171 10 10
1 8 DA Q2' 4 no 100.0 78.3 5.720 7.306 1.586 24 0 yes 0.845 0 10
1 8 DA Q5' 36 yes 100.0 100.0 1.123 1.123 0.000 2 0 no 0.000 0 0
1 9 DT Q2' 13 no 100.0 89.2 6.302 7.068 0.766 16 0 yes 0.630 0 10
1 9 DT Q5' 31 no 100.0 86.5 3.988 4.608 0.621 4 0 yes 0.761 0 10
1 10 DG Q2' 20 no 100.0 86.7 5.089 5.867 0.778 12 0 yes 0.780 0 10
1 10 DG Q5' 35 no 100.0 84.6 0.886 1.048 0.161 2 0 no 0.481 0 0
2 1 DC Q2' 16 no 100.0 93.5 5.486 5.869 0.383 14 0 no 0.519 0 2
2 1 DC Q5' 25 yes 100.0 43.5 0.146 0.335 0.190 6 0 no 0.454 0 0
2 2 DA Q2' 3 no 100.0 76.7 6.634 8.648 2.014 24 0 yes 0.935 0 16
2 3 DT Q2' 12 no 100.0 85.6 5.538 6.471 0.933 16 0 yes 0.869 0 10
2 3 DT Q5' 24 no 100.0 80.6 6.200 7.697 1.497 6 0 yes 0.969 0 20
2 4 DG Q2' 9 no 100.0 68.1 4.910 7.213 2.303 20 0 yes 1.016 6 20
2 5 DG Q2' 2 no 100.0 52.2 4.681 8.961 4.281 24 0 yes 1.724 10 30
2 5 DG Q5' 30 no 100.0 91.2 7.196 7.889 0.692 4 0 yes 0.833 0 10
2 6 DC Q2' 7 no 100.0 80.3 11.529 14.362 2.832 24 4 yes 1.375 10 20
2 6 DC Q5' 23 no 100.0 70.4 7.213 10.243 3.029 6 0 yes 1.202 20 26
2 7 DC Q2' 15 no 100.0 45.2 0.800 1.770 0.970 14 0 yes 0.953 0 10
2 7 DC Q5' 21 no 100.0 76.9 10.992 14.294 3.302 8 4 yes 1.180 10 10
2 8 DA Q2' 1 no 100.0 78.2 5.759 7.365 1.606 24 0 yes 0.852 0 10
2 8 DA Q5' 34 yes 100.0 100.0 0.955 0.955 0.000 2 0 no 0.000 0 0
2 9 DT Q2' 11 no 100.0 89.4 6.280 7.026 0.746 16 0 yes 0.633 0 10
2 9 DT Q5' 29 no 100.0 86.1 3.676 4.269 0.593 4 0 yes 0.763 0 10
2 10 DG Q2' 19 no 100.0 86.7 5.082 5.858 0.776 12 0 yes 0.782 0 10
2 10 DG Q5' 33 no 100.0 86.6 0.914 1.055 0.141 2 0 no 0.450 0 0
stop_
save_
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