NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
532057 |
2lfj   |
17762 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lfj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 16.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 7.488
_Stereo_assign_list.Total_e_high_states 67.334
_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 8 PHE QD 26 no 90.0 100.0 0.556 0.556 0.000 4 1 no 0.000 0 0
1 8 PHE QE 23 no 70.0 100.0 0.316 0.316 0.000 5 1 no 0.000 0 0
1 17 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 25 TYR QD 18 no 60.0 68.5 0.388 0.566 0.178 7 2 yes 1.181 2 7
1 25 TYR QE 27 yes 100.0 95.8 4.077 4.256 0.179 3 1 no 0.000 0 0
1 27 ASN QD 17 yes 100.0 100.0 0.125 0.125 0.000 7 2 no 0.000 0 0
1 28 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 37 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 VAL QG 10 no 80.0 100.0 0.286 0.286 0.000 11 4 no 0.000 0 0
1 44 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 PHE QD 21 no 100.0 100.0 2.121 2.121 0.000 6 1 no 0.000 0 0
1 46 PHE QE 37 no 40.0 100.0 0.078 0.078 0.000 1 1 no 0.000 0 0
1 47 VAL QG 4 no 40.0 100.0 0.006 0.006 0.000 16 1 no 0.000 0 0
1 51 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 54 VAL QG 6 no 60.0 100.0 0.232 0.232 0.000 16 3 no 0.000 0 0
1 57 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 60 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 VAL QG 2 no 90.0 100.0 0.309 0.309 0.000 22 4 no 0.000 0 0
1 69 GLN QE 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 73 TYR QD 9 no 100.0 100.0 2.247 2.247 0.000 11 3 no 0.000 0 0
1 73 TYR QE 16 no 100.0 100.0 8.232 8.232 0.000 7 2 no 0.000 0 0
1 74 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 92 TYR QD 14 no 30.0 60.9 1.245 2.046 0.801 7 1 yes 2.623 5 6
1 92 TYR QE 28 no 50.0 62.9 1.177 1.872 0.694 2 0 yes 2.539 5 6
1 94 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 97 TYR QD 13 no 90.0 93.5 5.058 5.409 0.351 7 1 yes 1.298 2 2
1 97 TYR QE 20 no 90.0 89.7 24.265 27.056 2.791 6 1 yes 3.683 4 4
1 101 GLN QE 36 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 102 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 108 VAL QG 1 no 100.0 100.0 0.565 0.565 0.000 23 6 no 0.000 0 0
1 116 VAL QG 8 no 30.0 100.0 0.021 0.021 0.000 11 2 no 0.000 0 0
1 118 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 3 no 0.000 0 0
1 120 PHE QD 24 no 100.0 100.0 0.008 0.008 0.000 5 2 no 0.278 0 0
1 120 PHE QE 11 no 80.0 77.4 8.535 11.028 2.493 9 1 yes 2.775 6 8
1 124 VAL QG 15 no 30.0 100.0 0.001 0.001 0.000 7 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 4:24:08 AM GMT (wattos1)