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 |
|
|
566435 |
2m27   |
18902 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m27
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 6.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.688
_Stereo_assign_list.Total_e_high_states 38.873
_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' 16 no 100.0 100.0 1.665 1.666 0.001 8 0 no 0.065 0 0
1 2 DG Q2' 10 no 100.0 99.7 2.154 2.161 0.007 9 1 no 0.116 0 0
1 3 DG Q2' 6 no 100.0 100.0 2.712 2.712 0.000 11 2 no 0.000 0 0
1 3 DG Q5' 25 no 100.0 100.0 0.006 0.006 0.000 4 3 no 0.116 0 0
1 4 DG Q2' 5 no 100.0 99.9 1.760 1.761 0.001 11 2 no 0.064 0 0
1 4 DG Q5' 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 DG Q2' 21 no 100.0 99.8 2.058 2.062 0.004 6 0 no 0.127 0 0
1 6 DC Q2' 23 no 100.0 100.0 1.036 1.036 0.000 5 0 no 0.000 0 0
1 7 DG Q2' 4 no 100.0 99.9 1.077 1.078 0.001 11 2 no 0.040 0 0
1 7 DG Q5' 24 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.042 0 0
1 8 DG Q2' 15 no 100.0 100.0 2.853 2.854 0.001 8 0 no 0.053 0 0
1 9 DG Q2' 14 no 100.0 99.8 3.274 3.280 0.006 8 0 no 0.123 0 0
1 10 DC Q2' 9 no 100.0 100.0 0.039 0.039 0.000 9 0 no 0.000 0 0
1 10 DC Q5' 29 no 100.0 91.3 0.054 0.059 0.005 2 0 no 0.150 0 0
1 11 DC Q2' 1 no 40.0 10.1 0.148 1.465 1.317 15 3 yes 1.122 1 19
1 11 DC Q5' 28 no 20.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 DT Q2' 8 no 100.0 97.8 0.653 0.668 0.015 9 0 no 0.141 0 0
1 12 DT Q5' 22 no 100.0 76.3 1.010 1.324 0.314 6 3 yes 0.703 0 7
1 13 DT Q2' 13 no 100.0 100.0 0.459 0.459 0.000 8 0 no 0.000 0 0
1 13 DT Q5' 27 no 80.0 88.1 0.063 0.072 0.009 2 0 no 0.135 0 0
1 14 DG Q2' 3 no 100.0 100.0 2.004 2.004 0.000 11 2 no 0.000 0 0
1 14 DG Q5' 31 no 100.0 100.0 0.002 0.002 0.000 2 2 no 0.000 0 0
1 15 DG Q2' 2 no 100.0 99.8 2.313 2.317 0.004 11 2 no 0.092 0 0
1 15 DG Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 DG Q2' 20 no 100.0 100.0 2.130 2.130 0.000 6 0 no 0.033 0 0
1 17 DC Q2' 19 no 100.0 100.0 1.508 1.508 0.000 6 0 no 0.000 0 0
1 18 DG Q2' 12 no 100.0 100.0 1.841 1.841 0.000 8 0 no 0.025 0 0
1 18 DG Q5' 33 no 50.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 19 DG Q2' 18 no 100.0 100.0 1.951 1.951 0.000 6 0 no 0.032 0 0
1 20 DG Q2' 11 no 100.0 100.0 1.941 1.941 0.000 8 0 no 0.000 0 0
1 21 DG Q2' 7 no 100.0 100.0 2.303 2.303 0.000 9 0 no 0.035 0 0
1 22 DT Q2' 17 no 100.0 97.6 0.105 0.107 0.003 6 0 no 0.090 0 0
1 22 DT Q5' 26 no 100.0 99.9 0.060 0.060 0.000 3 0 no 0.020 0 0
stop_
save_
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