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 |
|
|
451421 |
2rou   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rou
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.4
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 1.403
_Stereo_assign_list.Total_e_high_states 54.823
_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 DA Q2' 7 no 100.0 98.5 1.369 1.389 0.021 9 1 no 0.117 0 0
1 1 DA Q5' 26 no 100.0 85.5 0.064 0.075 0.011 3 1 no 0.104 0 0
1 2 DT Q2' 4 no 100.0 97.3 2.882 2.961 0.079 10 0 no 0.265 0 0
1 2 DT Q5' 34 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.072 0 0
1 3 DC Q2' 23 no 100.0 94.9 1.609 1.696 0.087 3 0 no 0.295 0 0
1 3 DC Q5' 17 no 100.0 99.9 1.424 1.425 0.001 4 0 no 0.033 0 0
1 4 DG Q2' 22 no 100.0 100.0 0.679 0.679 0.000 3 0 no 0.000 0 0
1 4 DG Q5' 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 DC Q2' 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 DG Q2' 40 no 100.0 100.0 1.035 1.035 0.000 1 0 no 0.000 0 0
1 9 DG Q2' 16 no 100.0 96.6 2.328 2.409 0.082 4 0 no 0.252 0 0
1 9 DG Q5' 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 DC Q2' 15 no 100.0 96.2 0.375 0.390 0.015 4 0 no 0.122 0 0
1 10 DC Q5' 33 no 100.0 100.0 0.223 0.223 0.000 2 0 no 0.000 0 0
1 11 DA Q2' 1 no 100.0 98.5 2.788 2.830 0.042 12 0 no 0.145 0 0
1 11 DA Q5' 32 no 100.0 99.9 0.137 0.137 0.000 2 0 no 0.013 0 0
1 12 DT Q2' 12 no 100.0 56.3 0.164 0.291 0.127 5 0 no 0.272 0 0
1 12 DT Q5' 38 no 100.0 100.0 0.462 0.462 0.000 1 0 no 0.001 0 0
1 13 DG Q2' 10 no 100.0 99.9 2.430 2.433 0.002 6 0 no 0.049 0 0
1 13 DG Q5' 37 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
2 1 DC Q2' 6 no 100.0 97.8 2.416 2.470 0.055 9 1 no 0.201 0 0
2 1 DC Q5' 25 no 100.0 99.7 0.243 0.244 0.001 3 1 no 0.020 0 0
2 2 DA Q2' 3 no 100.0 83.2 3.641 4.377 0.736 10 0 yes 0.649 0 2
2 2 DA Q5' 14 no 100.0 99.9 0.764 0.765 0.001 4 0 no 0.024 0 0
2 3 DT Q2' 11 no 100.0 99.9 3.767 3.770 0.003 5 0 no 0.055 0 0
2 3 DT Q5' 31 no 100.0 100.0 0.221 0.221 0.000 2 0 no 0.000 0 0
2 4 DG Q2' 30 no 100.0 100.0 2.131 2.131 0.000 2 0 no 0.006 0 0
2 4 DG Q5' 29 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.067 0 0
2 5 DC Q2' 2 no 100.0 99.5 4.018 4.039 0.021 10 0 no 0.132 0 0
2 6 DC Q2' 8 no 100.0 98.3 3.539 3.600 0.062 8 0 no 0.153 0 0
2 6 DC Q5' 28 no 100.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
2 7 DG Q2' 13 no 100.0 97.6 0.077 0.079 0.002 4 0 no 0.280 0 0
2 7 DG Q5' 27 no 100.0 100.0 0.049 0.049 0.000 2 0 no 0.217 0 0
2 9 DG Q2' 36 no 100.0 100.0 0.314 0.314 0.000 1 0 no 0.000 0 0
2 9 DG Q5' 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 10 DC Q2' 9 no 100.0 99.9 2.771 2.773 0.002 6 0 no 0.042 0 0
2 11 DG Q2' 21 no 100.0 94.6 0.315 0.333 0.018 3 0 no 0.134 0 0
2 11 DG Q5' 20 no 100.0 100.0 0.033 0.033 0.000 3 0 no 0.000 0 0
2 12 DA Q2' 5 no 100.0 99.9 5.020 5.022 0.003 9 1 no 0.051 0 0
2 12 DA Q5' 24 no 100.0 99.2 1.685 1.698 0.013 3 1 no 0.080 0 0
2 13 DT Q2' 19 no 100.0 99.7 4.090 4.101 0.010 4 1 no 0.102 0 0
2 13 DT Q5' 18 no 100.0 96.6 0.291 0.301 0.010 4 1 no 0.102 0 0
stop_
save_
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