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 |
|
|
583536 |
2mkm   |
19784 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mkm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 27
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.467
_Stereo_assign_list.Total_e_high_states 11.367
_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' 1 no 100.0 100.0 0.005 0.005 0.000 18 5 no 0.161 0 0
1 1 DG Q2 2 no 100.0 98.0 1.208 1.233 0.024 15 5 no 0.206 0 0
1 1 DG Q5' 3 no 100.0 10.5 0.000 0.001 0.001 14 3 no 0.076 0 0
1 2 DG Q2' 14 no 100.0 95.6 0.595 0.622 0.027 8 1 no 0.268 0 0
1 2 DG Q5' 11 no 100.0 100.0 0.016 0.016 0.000 9 3 no 0.175 0 0
1 3 DT Q2' 7 no 100.0 90.4 3.180 3.517 0.337 11 3 yes 0.837 0 5
1 3 DT Q5' 18 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 4 DT Q2' 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 4 DT Q5' 10 no 20.0 35.8 0.011 0.030 0.019 9 2 no 0.211 0 0
1 5 DG Q2' 6 no 70.0 99.6 0.060 0.060 0.000 11 3 no 0.048 0 0
1 5 DG Q2 27 no 100.0 100.0 2.002 2.002 0.000 1 0 no 0.031 0 0
1 5 DG Q5' 19 no 90.0 78.1 0.005 0.007 0.002 6 2 no 0.221 0 0
1 6 DG Q2' 8 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 6 DG Q2 26 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 DG Q5' 23 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 7 DT Q2' 4 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 7 DT Q5' 21 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 8 DG Q2' 9 no 40.0 100.0 0.125 0.125 0.000 10 3 no 0.000 0 0
1 8 DG Q5' 22 no 100.0 100.0 0.002 0.002 0.000 5 3 no 0.084 0 0
1 9 DT Q2' 13 no 20.0 2.8 0.000 0.015 0.015 8 1 no 0.206 0 0
1 9 DT Q5' 17 no 60.0 73.3 0.028 0.038 0.010 7 1 no 0.208 0 0
1 10 DG Q2' 5 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.008 0 0
1 10 DG Q2 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 DG Q5' 24 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 11 DG Q2' 15 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.015 0 0
1 11 DG Q2 16 no 100.0 99.3 3.549 3.576 0.027 8 3 no 0.171 0 0
1 11 DG Q5' 20 no 100.0 96.0 0.113 0.118 0.005 5 2 no 0.164 0 0
stop_
save_
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