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 |
|
|
641404 |
6j3l   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6j3l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 7.1
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.765
_Stereo_assign_list.Total_e_high_states 141.134
_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 7 VAL QG 14 no 50.0 35.5 0.074 0.209 0.135 7 0 no 0.517 0 3
1 8 GLN QB 28 no 70.0 88.5 0.008 0.009 0.001 1 0 no 0.082 0 0
1 10 PRO QB 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 LEU QD 9 no 80.0 89.8 3.570 3.977 0.407 20 1 yes 1.003 1 6
1 21 VAL QG 5 no 100.0 99.8 4.671 4.682 0.011 26 3 no 0.118 0 0
1 22 VAL QG 4 no 100.0 99.9 28.096 28.115 0.019 27 1 no 0.152 0 0
1 23 ILE QG 15 yes 100.0 100.0 2.855 2.855 0.001 7 2 no 0.058 0 0
1 30 LEU QD 8 no 100.0 100.0 8.076 8.076 0.000 21 0 no 0.015 0 0
1 32 PRO QB 26 no 90.0 27.0 0.010 0.039 0.028 1 0 no 0.229 0 0
1 32 PRO QG 17 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.061 0 0
1 34 LYS QB 12 no 100.0 87.2 0.428 0.491 0.063 9 2 no 0.114 0 0
1 34 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 GLN QB 13 no 100.0 99.8 7.476 7.487 0.011 7 0 no 0.126 0 0
1 39 GLN QG 24 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QD 3 no 90.0 80.0 0.126 0.158 0.032 27 1 no 0.313 0 0
1 43 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 PRO QD 16 yes 100.0 97.1 1.613 1.661 0.048 3 0 no 0.247 0 0
1 55 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 VAL QG 7 no 100.0 99.9 6.359 6.364 0.005 22 2 no 0.073 0 0
1 61 LEU QD 6 no 100.0 100.0 6.234 6.237 0.003 22 1 no 0.095 0 0
1 63 PRO QG 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 VAL QG 10 no 100.0 100.0 29.932 29.938 0.006 19 1 no 0.101 0 0
1 74 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 LEU QD 1 no 100.0 99.8 11.240 11.260 0.020 41 2 no 0.235 0 0
1 75 LEU QD 2 no 100.0 100.0 24.098 24.106 0.008 31 2 no 0.131 0 0
1 78 LEU QD 11 no 90.0 64.1 3.478 5.424 1.946 17 2 yes 2.519 4 7
1 79 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 TYR QB 19 no 60.0 49.5 0.021 0.042 0.021 1 0 no 0.330 0 0
stop_
save_
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