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 |
|
|
373489 |
1duf   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1duf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 5
_Stereo_assign_list.Total_e_low_states 0.078
_Stereo_assign_list.Total_e_high_states 47.998
_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 99.9 1.258 1.259 0.001 3 0 no 0.082 0 0
1 2 DG Q2' 4 no 100.0 99.9 2.065 2.068 0.002 5 0 no 0.061 0 0
1 2 DG Q5' 40 no 100.0 100.0 0.755 0.755 0.000 1 0 no 0.000 0 0
1 3 DC Q2' 17 no 100.0 99.8 1.542 1.545 0.003 3 0 no 0.068 0 0
1 4 DG Q2' 22 no 100.0 100.0 1.439 1.439 0.000 2 0 no 0.000 0 0
1 4 DG Q5' 39 no 100.0 100.0 0.306 0.306 0.000 1 0 no 0.000 0 0
1 5 DA Q2' 21 no 100.0 100.0 1.270 1.270 0.000 2 0 no 0.000 0 0
1 5 DA Q5' 38 no 100.0 99.7 0.219 0.220 0.001 1 0 no 0.056 0 0
1 6 DA Q2' 8 no 100.0 100.0 1.774 1.774 0.000 4 0 no 0.029 0 0
1 6 DA Q5' 37 no 100.0 100.0 0.736 0.736 0.000 1 0 no 0.000 0 0
1 7 DT Q2' 10 no 100.0 98.3 1.541 1.568 0.027 4 1 no 0.129 0 0
1 7 DT Q5' 36 no 100.0 100.0 0.671 0.671 0.000 1 0 no 0.000 0 0
1 8 DT Q2' 2 no 100.0 99.9 1.392 1.393 0.001 6 1 no 0.035 0 0
1 9 DC Q2' 16 no 100.0 100.0 1.679 1.679 0.000 3 0 no 0.013 0 0
1 9 DC Q5' 35 no 100.0 100.0 1.109 1.109 0.000 1 0 no 0.000 0 0
1 10 DG Q2' 7 no 100.0 99.7 1.732 1.738 0.005 4 0 no 0.087 0 0
1 10 DG Q5' 34 no 100.0 100.0 0.401 0.401 0.000 1 0 no 0.022 0 0
1 11 DC Q2' 15 no 100.0 100.0 1.803 1.803 0.000 3 0 no 0.023 0 0
1 11 DC Q5' 33 no 100.0 100.0 0.255 0.255 0.000 1 0 no 0.011 0 0
1 12 DG Q2' 32 no 100.0 100.0 1.945 1.945 0.000 1 0 no 0.000 0 0
2 1 DC Q2' 14 no 100.0 100.0 1.277 1.277 0.000 3 0 no 0.017 0 0
2 2 DG Q2' 3 no 100.0 99.9 2.101 2.102 0.001 5 0 no 0.051 0 0
2 2 DG Q5' 31 no 100.0 100.0 0.716 0.716 0.000 1 0 no 0.000 0 0
2 3 DC Q2' 13 no 100.0 99.8 1.546 1.549 0.003 3 0 no 0.082 0 0
2 4 DG Q2' 20 no 100.0 100.0 1.417 1.417 0.000 2 0 no 0.000 0 0
2 4 DG Q5' 30 no 100.0 100.0 0.294 0.294 0.000 1 0 no 0.000 0 0
2 5 DA Q2' 19 no 100.0 100.0 1.267 1.267 0.000 2 0 no 0.000 0 0
2 5 DA Q5' 29 no 100.0 99.6 0.213 0.213 0.001 1 0 no 0.063 0 0
2 6 DA Q2' 6 no 100.0 100.0 1.775 1.775 0.000 4 0 no 0.022 0 0
2 6 DA Q5' 28 no 100.0 100.0 0.740 0.740 0.000 1 0 no 0.000 0 0
2 7 DT Q2' 9 no 100.0 98.3 1.555 1.582 0.027 4 1 no 0.129 0 0
2 7 DT Q5' 27 no 100.0 100.0 0.648 0.648 0.000 1 0 no 0.000 0 0
2 8 DT Q2' 1 no 100.0 99.9 1.401 1.402 0.001 6 1 no 0.034 0 0
2 9 DC Q2' 12 no 100.0 100.0 1.688 1.688 0.000 3 0 no 0.006 0 0
2 9 DC Q5' 26 no 100.0 100.0 1.113 1.113 0.000 1 0 no 0.000 0 0
2 10 DG Q2' 5 no 100.0 99.8 1.741 1.746 0.004 4 0 no 0.085 0 0
2 10 DG Q5' 25 no 100.0 100.0 0.447 0.447 0.000 1 0 no 0.018 0 0
2 11 DC Q2' 11 no 100.0 100.0 1.782 1.782 0.000 3 0 no 0.000 0 0
2 11 DC Q5' 24 no 100.0 100.0 0.323 0.323 0.000 1 0 no 0.001 0 0
2 12 DG Q2' 23 no 100.0 100.0 1.983 1.983 0.000 1 0 no 0.000 0 0
stop_
save_
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