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 |
|
|
429075 |
2in2   |
5659 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2in2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 12.5
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.319
_Stereo_assign_list.Total_e_high_states 13.894
_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 5 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 4 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 10 LEU QB 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 18 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 22 no 60.0 68.6 0.000 0.000 0.000 3 0 no 0.024 0 0
1 29 GLY QA 3 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 30 ILE QG 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PRO QB 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 46 ASP QB 6 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 48 LEU QB 26 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 54 ILE QG 15 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.036 0 0
1 59 LYS QB 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 68 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LEU QB 14 no 45.0 40.7 0.000 0.000 0.000 5 0 no 0.020 0 0
1 86 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 89 PHE QB 1 no 100.0 23.5 0.000 0.000 0.000 10 3 no 0.023 0 0
1 89 PHE QD 11 no 85.0 86.9 3.333 3.834 0.500 7 2 yes 1.891 3 5
1 89 PHE QE 24 no 85.0 89.0 1.209 1.358 0.149 2 0 yes 1.053 2 3
1 90 ILE QG 23 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 94 LEU QB 8 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.091 0 0
1 112 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 139 TYR QD 20 yes 85.0 66.7 1.002 1.501 0.500 3 0 yes 1.909 3 3
1 156 ILE QG 13 no 5.0 65.9 0.000 0.000 0.000 6 1 no 0.015 0 0
1 157 PHE QD 5 yes 100.0 100.0 4.482 4.482 0.000 8 0 no 0.005 0 0
1 159 ILE QG 16 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 169 PHE QD 19 yes 85.0 93.5 1.689 1.806 0.117 3 0 no 0.839 0 4
1 169 PHE QE 29 yes 90.0 94.4 0.860 0.911 0.051 1 0 no 0.908 0 1
1 177 TYR QB 7 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.031 0 0
1 178 PHE QB 2 no 5.0 100.0 0.000 0.000 0.000 9 0 no 0.000 0 0
stop_
save_
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