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 |
|
|
640815 |
6mbm   |
30509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6mbm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 18
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 33.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 6.676
_Stereo_assign_list.Total_e_high_states 21.661
_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 4 VAL QG 4 yes 100.0 100.0 4.923 4.924 0.000 12 0 no 0.037 0 0
1 5 ARG QB 10 no 70.0 14.2 0.117 0.827 0.710 6 4 yes 0.928 0 13
1 5 ARG QD 7 no 80.0 15.0 0.079 0.523 0.444 8 4 no 0.928 0 5
1 5 ARG QG 9 no 90.0 88.1 0.033 0.038 0.004 6 4 no 0.216 0 0
1 6 ILE QG 11 no 80.0 75.9 2.853 3.760 0.907 4 0 yes 1.553 4 4
1 8 ARG QB 17 no 70.0 2.9 0.031 1.059 1.029 3 2 yes 0.703 0 10
1 8 ARG QD 16 no 70.0 10.2 0.080 0.780 0.700 3 2 yes 1.133 3 10
1 8 ARG QG 1 no 100.0 99.9 0.217 0.217 0.000 15 0 no 0.054 0 0
1 9 LYS QB 6 no 100.0 69.6 2.501 3.592 1.090 8 2 yes 1.684 1 10
1 9 LYS QD 15 no 70.0 83.5 0.252 0.302 0.050 3 2 no 0.000 0 0
1 9 LYS QE 8 no 20.0 3.3 0.048 1.435 1.388 8 6 yes 0.659 0 8
1 9 LYS QG 5 no 100.0 37.9 0.010 0.026 0.016 12 2 no 0.471 0 0
1 10 PHE QB 12 yes 100.0 100.0 3.461 3.461 0.000 3 0 no 0.000 0 0
1 12 LYS QB 13 yes 80.0 44.9 0.131 0.291 0.160 3 1 no 0.647 0 3
1 12 LYS QD 18 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 12 LYS QE 14 no 80.0 56.6 0.209 0.370 0.160 3 2 no 0.647 0 3
1 12 LYS QG 3 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.052 0 0
1 14 PHE QB 2 no 60.0 70.1 0.040 0.058 0.017 14 0 no 0.293 0 0
stop_
save_
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