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 |
|
|
651033 |
6trp   |
34469 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6trp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 34
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.228
_Stereo_assign_list.Total_e_high_states 137.851
_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 2 ASN QD 31 no 100.0 98.8 0.323 0.327 0.004 6 0 no 0.084 0 0
1 3 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.047 0 0
1 4 ASN QD 8 no 100.0 99.6 2.528 2.538 0.010 16 1 no 0.081 0 0
1 6 GLN QB 24 no 100.0 99.8 1.086 1.088 0.002 9 0 no 0.071 0 0
1 6 GLN QE 34 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 8 LEU QB 6 no 100.0 99.6 2.752 2.764 0.012 17 5 no 0.098 0 0
1 8 LEU QD 10 no 100.0 100.0 6.227 6.228 0.002 16 6 no 0.080 0 0
1 9 ASP QB 26 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.084 0 0
1 10 LYS QG 11 no 100.0 99.9 4.681 4.684 0.004 15 1 no 0.071 0 0
1 11 LEU QB 9 no 100.0 99.8 5.304 5.312 0.008 16 5 no 0.078 0 0
1 11 LEU QD 4 no 100.0 99.9 21.497 21.510 0.013 18 4 no 0.109 0 0
1 12 ARG QB 25 no 100.0 99.1 0.657 0.663 0.006 9 1 no 0.076 0 0
1 13 GLN QE 22 no 100.0 99.5 0.744 0.748 0.004 11 1 no 0.075 0 0
1 13 GLN QG 7 no 100.0 99.9 6.552 6.561 0.009 16 1 no 0.075 0 0
1 15 VAL QG 30 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.112 0 0
1 16 LEU QD 12 no 100.0 99.9 25.452 25.472 0.020 15 5 no 0.111 0 0
1 17 GLN QE 19 no 100.0 99.8 3.215 3.220 0.005 12 3 no 0.083 0 0
1 17 GLN QG 17 no 100.0 99.6 2.246 2.254 0.008 13 4 no 0.079 0 0
1 18 LYS QB 15 no 100.0 99.7 1.906 1.911 0.005 13 3 no 0.077 0 0
1 18 LYS QD 18 no 100.0 99.2 0.693 0.699 0.006 12 3 no 0.085 0 0
1 18 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 LYS QB 1 no 100.0 99.9 4.339 4.344 0.005 20 4 no 0.094 0 0
1 19 LYS QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 21 no 100.0 99.9 4.845 4.848 0.003 11 1 no 0.065 0 0
1 21 LYS QG 20 no 100.0 99.7 1.190 1.194 0.004 11 0 no 0.067 0 0
1 22 GLU QG 5 no 100.0 99.8 8.214 8.228 0.015 17 4 no 0.080 0 0
1 23 ARG QG 14 no 100.0 99.9 7.931 7.936 0.005 13 2 no 0.080 0 0
1 24 ILE QG 27 no 100.0 99.9 2.117 2.118 0.001 7 0 no 0.062 0 0
1 25 GLN QE 32 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.087 0 0
1 26 ASN QD 3 no 100.0 98.4 0.911 0.926 0.015 19 5 no 0.091 0 0
1 28 LEU QB 16 no 100.0 99.8 4.846 4.855 0.009 13 4 no 0.086 0 0
1 28 LEU QD 2 no 100.0 99.8 12.282 12.306 0.024 20 5 no 0.096 0 0
1 29 SER QB 13 no 100.0 99.7 5.086 5.102 0.016 13 2 no 0.091 0 0
1 32 LYS QG 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
stop_
save_
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