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 |
|
|
635126 |
6fbl   |
34220 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fbl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_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 0.187
_Stereo_assign_list.Total_e_high_states 181.568
_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 10 VAL QG 6 no 100.0 100.0 13.429 13.433 0.004 21 2 no 0.103 0 0
1 11 GLU QB 9 no 100.0 98.4 0.746 0.758 0.012 19 5 no 0.186 0 0
1 12 LYS QG 24 no 100.0 99.8 3.000 3.004 0.005 12 5 no 0.187 0 0
1 15 GLN QE 30 no 100.0 99.4 2.302 2.317 0.015 10 3 no 0.145 0 0
1 15 GLN QG 31 no 100.0 100.0 1.187 1.187 0.000 9 4 no 0.000 0 0
1 16 TRP QB 26 no 100.0 99.9 2.574 2.576 0.002 11 0 no 0.057 0 0
1 18 PRO QG 33 no 100.0 99.9 2.454 2.457 0.002 8 0 no 0.073 0 0
1 26 LEU QB 16 no 100.0 98.4 0.372 0.378 0.006 14 5 no 0.117 0 0
1 26 LEU QD 2 no 100.0 100.0 27.737 27.747 0.009 30 4 no 0.151 0 0
1 27 GLY QA 35 no 100.0 100.0 0.171 0.171 0.000 3 1 no 0.000 0 0
1 34 LYS QB 32 no 100.0 100.0 0.388 0.388 0.000 8 0 no 0.000 0 0
1 39 GLN QB 21 no 100.0 99.1 1.396 1.409 0.012 12 1 no 0.111 0 0
1 40 PHE QB 19 no 100.0 99.9 1.206 1.208 0.002 13 3 no 0.053 0 0
1 40 PHE QE 5 no 100.0 100.0 49.760 49.765 0.004 22 7 no 0.108 0 0
1 47 HIS QB 7 no 100.0 99.9 4.150 4.154 0.003 21 8 no 0.114 0 0
1 54 PHE QD 25 no 100.0 99.8 9.027 9.042 0.015 11 0 no 0.153 0 0
1 58 PRO QB 29 no 100.0 99.8 1.328 1.331 0.002 10 2 no 0.080 0 0
1 58 PRO QD 18 no 100.0 100.0 2.284 2.284 0.000 13 2 no 0.010 0 0
1 58 PRO QG 4 no 100.0 100.0 3.744 3.744 0.000 22 4 no 0.058 0 0
1 60 GLU QB 11 no 100.0 99.9 5.021 5.026 0.005 17 1 no 0.105 0 0
1 61 ILE QG 20 no 100.0 99.9 1.971 1.973 0.002 12 0 no 0.094 0 0
1 62 VAL QG 3 no 100.0 99.9 15.201 15.210 0.009 23 5 no 0.186 0 0
1 66 LYS QG 13 no 100.0 100.0 2.939 2.940 0.001 15 3 no 0.055 0 0
1 69 CYS QB 1 no 100.0 99.7 2.158 2.164 0.006 31 6 no 0.085 0 0
1 70 GLN QB 34 no 100.0 98.9 1.222 1.236 0.014 8 3 no 0.176 0 0
1 70 GLN QE 27 no 100.0 99.9 2.178 2.179 0.002 11 3 no 0.076 0 0
1 71 GLU QB 15 no 100.0 100.0 1.047 1.047 0.000 14 5 no 0.000 0 0
1 73 ARG QB 8 no 100.0 100.0 0.655 0.655 0.000 19 2 no 0.000 0 0
1 73 ARG QH1 22 no 100.0 99.4 4.332 4.358 0.026 12 3 no 0.265 0 0
1 74 ASN QD 28 no 100.0 98.7 0.239 0.242 0.003 10 1 no 0.138 0 0
1 76 VAL QG 12 no 100.0 100.0 7.042 7.042 0.000 16 2 no 0.013 0 0
1 77 MET QG 10 no 100.0 98.9 1.105 1.117 0.012 18 1 no 0.153 0 0
1 79 LEU QB 23 no 100.0 99.9 4.260 4.265 0.005 12 4 no 0.098 0 0
1 79 LEU QD 14 no 100.0 99.9 1.787 1.789 0.002 15 5 no 0.095 0 0
1 80 MET QG 17 no 100.0 99.8 2.968 2.974 0.006 13 2 no 0.130 0 0
stop_
save_
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