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 |
|
|
652486 |
7cv4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7cv4
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 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.095
_Stereo_assign_list.Total_e_high_states 44.769
_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 DG Q2' 24 no 100.0 99.5 0.527 0.530 0.003 8 0 no 0.160 0 0
1 1 DG Q2 42 no 100.0 100.0 2.125 2.125 0.000 1 0 no 0.000 0 0
1 2 DG Q2' 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 2 DG Q2 41 no 100.0 100.0 1.233 1.234 0.000 1 0 no 0.035 0 0
1 3 DG Q2' 22 no 40.0 99.5 0.127 0.128 0.001 8 0 no 0.047 0 0
1 3 DG Q2 40 no 100.0 100.0 1.055 1.055 0.000 1 0 no 0.009 0 0
1 4 DA Q2' 21 no 100.0 99.9 0.476 0.476 0.000 8 0 no 0.044 0 0
1 5 DG Q2' 20 no 100.0 100.0 0.543 0.543 0.000 8 0 no 0.000 0 0
1 6 DG Q2' 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 DG Q2 39 no 100.0 100.0 1.938 1.939 0.000 1 0 no 0.050 0 0
1 7 DG Q2' 11 no 100.0 100.0 1.091 1.091 0.000 10 0 no 0.017 0 0
1 7 DG Q2 38 no 100.0 100.0 1.816 1.816 0.000 1 0 no 0.004 0 0
1 8 DC Q2' 10 no 100.0 100.0 2.194 2.194 0.000 10 0 no 0.005 0 0
1 8 DC Q4 28 no 100.0 99.8 1.547 1.549 0.002 7 0 no 0.095 0 0
1 9 DG Q2' 9 no 100.0 99.5 0.952 0.956 0.004 10 0 no 0.093 0 0
1 9 DG Q2 37 no 100.0 100.0 1.647 1.647 0.000 1 0 no 0.020 0 0
1 10 DC Q2' 8 no 100.0 99.5 0.956 0.961 0.004 10 0 no 0.138 0 0
1 10 DC Q4 30 no 100.0 99.7 2.031 2.036 0.005 4 0 no 0.129 0 0
1 11 DG Q2' 7 no 100.0 99.2 1.501 1.514 0.012 10 0 no 0.191 0 0
1 12 DC Q2' 6 no 100.0 99.6 1.439 1.444 0.005 10 0 no 0.144 0 0
1 13 DC Q2' 5 no 100.0 100.0 0.829 0.829 0.000 10 0 no 0.000 0 0
1 14 DA Q2' 18 no 100.0 98.2 0.660 0.672 0.012 8 0 no 0.143 0 0
1 15 DG Q2' 4 no 100.0 99.7 0.670 0.672 0.002 10 0 no 0.093 0 0
1 15 DG Q2 36 no 100.0 100.0 2.025 2.026 0.000 1 0 no 0.025 0 0
1 16 DC Q2' 1 no 100.0 100.0 1.025 1.026 0.000 12 0 no 0.048 0 0
1 16 DC Q4 27 no 100.0 99.3 1.349 1.359 0.010 7 0 no 0.151 0 0
1 17 DG Q2' 17 no 100.0 100.0 0.474 0.475 0.000 8 0 no 0.028 0 0
1 17 DG Q2 35 no 100.0 100.0 2.199 2.199 0.000 1 0 no 0.000 0 0
1 18 DG Q2' 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 DG Q2 34 no 100.0 100.0 1.719 1.719 0.000 1 0 no 0.014 0 0
1 19 DG Q2' 29 no 100.0 100.0 0.416 0.416 0.000 6 0 no 0.000 0 0
1 19 DG Q2 33 no 100.0 100.0 0.908 0.908 0.000 1 0 no 0.013 0 0
1 20 DG Q2' 3 no 100.0 99.6 0.488 0.490 0.002 10 0 no 0.094 0 0
1 21 DT Q2' 26 no 100.0 100.0 0.459 0.459 0.000 7 0 no 0.000 0 0
1 22 DC Q2' 12 no 100.0 99.5 0.534 0.537 0.003 9 0 no 0.137 0 0
1 23 DG Q2' 15 no 100.0 0.0 0.000 0.027 0.027 8 0 no 0.372 0 0
1 24 DG Q2' 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 DG Q2 32 no 100.0 100.0 2.029 2.029 0.000 1 0 no 0.021 0 0
1 25 DG Q2' 2 no 100.0 100.0 1.007 1.007 0.000 10 0 no 0.000 0 0
1 25 DG Q2 31 no 100.0 100.0 1.546 1.546 0.000 1 0 no 0.009 0 0
1 26 DC Q2' 13 no 100.0 100.0 1.427 1.427 0.000 8 0 no 0.000 0 0
1 26 DC Q4 25 no 100.0 100.0 1.710 1.710 0.000 7 0 no 0.042 0 0
stop_
save_
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