NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564282 |
2m8y   |
19276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m8y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.750
_Stereo_assign_list.Total_e_high_states 44.921
_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' 8 no 100.0 88.9 3.574 4.021 0.447 17 0 yes 0.602 0 11
1 1 DC Q4 20 no 100.0 99.7 1.080 1.083 0.003 14 4 no 0.111 0 0
1 2 DG Q2' 10 no 100.0 75.9 1.071 1.411 0.340 17 1 yes 0.577 0 10
1 2 DG Q2 36 no 100.0 99.9 0.957 0.957 0.001 1 0 no 0.037 0 0
1 2 DG Q5' 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 DC Q2' 7 no 100.0 94.5 3.269 3.457 0.189 18 1 no 0.486 0 0
1 3 DC Q4 16 no 100.0 99.6 1.977 1.984 0.007 16 4 no 0.106 0 0
1 3 DC Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 DG Q2' 18 no 100.0 99.6 1.206 1.212 0.005 14 1 no 0.072 0 0
1 4 DG Q2 35 no 100.0 100.0 1.857 1.857 0.000 1 0 no 0.000 0 0
1 4 DG Q5' 25 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.078 0 0
1 5 DA Q2' 17 no 100.0 99.9 0.696 0.697 0.001 15 2 no 0.112 0 0
1 5 DA Q5' 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DA Q6 34 no 100.0 100.0 1.536 1.536 0.001 1 0 no 0.031 0 0
1 6 DA Q2' 12 no 100.0 88.1 3.240 3.678 0.438 17 2 yes 0.684 0 10
1 6 DA Q6 33 no 100.0 100.0 2.637 2.637 0.000 1 0 no 0.010 0 0
1 7 DG Q2' 15 no 100.0 88.4 0.828 0.937 0.109 16 2 no 0.540 0 3
1 7 DG Q5' 22 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.039 0 0
1 8 DC Q2' 5 no 100.0 99.3 0.214 0.215 0.002 20 9 no 0.053 0 0
1 8 DC Q5' 19 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.168 0 0
1 9 DA Q2' 1 no 100.0 96.9 0.407 0.420 0.013 25 5 no 0.126 0 0
1 9 DA Q5' 3 no 100.0 0.0 0.000 0.017 0.017 22 8 no 0.277 0 0
1 10 DT Q2' 9 no 100.0 99.6 1.256 1.261 0.005 17 1 no 0.083 0 0
1 10 DT Q5' 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 DT Q2' 14 no 100.0 99.9 1.402 1.403 0.001 16 0 no 0.043 0 0
1 12 DC Q2' 2 no 100.0 99.8 3.126 3.131 0.005 23 1 no 0.073 0 0
1 12 DC Q4 4 no 100.0 99.9 2.311 2.313 0.002 20 4 no 0.085 0 0
1 12 DC Q5' 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 DG Q2' 11 no 100.0 99.4 1.666 1.675 0.009 17 2 no 0.094 0 0
1 13 DG Q2 32 no 100.0 100.0 1.014 1.014 0.000 1 0 no 0.005 0 0
1 13 DG Q5' 24 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.120 0 0
1 14 DC Q2' 6 no 100.0 97.2 3.078 3.167 0.089 18 1 no 0.456 0 0
1 14 DC Q4 13 no 100.0 99.9 2.489 2.492 0.003 17 4 no 0.111 0 0
1 14 DC Q5' 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 DG Q2' 21 no 100.0 92.6 0.549 0.593 0.044 11 0 no 0.251 0 0
1 15 DG Q2 31 no 100.0 100.0 1.734 1.734 0.000 1 0 no 0.000 0 0
stop_
save_
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