NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571129 |
2mhn   |
19642 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 26
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 19.2
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 53.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.991
_Stereo_assign_list.Total_e_high_states 136.381
_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 4 ASN QD 26 no 50.0 100.0 0.013 0.013 0.000 1 1 no 0.000 0 0
1 5 LEU QD 9 no 50.0 37.2 0.681 1.827 1.147 15 7 yes 1.126 4 29
1 15 VAL QG 2 no 100.0 99.8 18.492 18.525 0.032 32 4 no 0.131 0 0
1 19 GLN QE 12 no 100.0 84.9 1.417 1.668 0.252 12 7 no 0.647 0 10
1 20 LEU QD 4 no 90.0 84.5 5.853 6.930 1.077 21 7 yes 2.942 6 15
1 29 LEU QD 15 yes 85.0 43.2 0.861 1.995 1.134 11 4 yes 1.921 6 16
1 36 VAL QG 11 no 95.0 93.9 5.035 5.364 0.329 12 4 yes 1.177 1 3
1 37 GLY QA 18 no 60.0 87.8 0.060 0.068 0.008 7 2 no 0.866 0 2
1 39 VAL QG 3 no 70.0 48.7 7.575 15.555 7.980 26 8 yes 3.246 73 110
1 49 ASN QD 22 no 80.0 99.7 0.422 0.423 0.001 4 1 no 0.085 0 0
1 55 GLY QA 20 no 90.0 96.8 0.021 0.022 0.001 5 2 no 0.000 0 0
1 59 VAL QG 1 no 65.0 63.7 10.488 16.472 5.984 34 6 yes 2.385 40 82
1 62 VAL QG 8 yes 80.0 73.5 9.461 12.867 3.407 15 6 yes 1.744 27 43
1 64 VAL QG 14 no 85.0 77.3 1.664 2.152 0.488 11 3 yes 1.021 1 8
1 67 VAL QG 7 no 100.0 99.3 13.326 13.414 0.089 16 5 no 0.554 0 1
1 69 LEU QD 10 yes 75.0 73.5 8.028 10.920 2.891 14 6 yes 2.022 21 28
1 72 GLY QA 21 no 25.0 60.0 0.832 1.386 0.554 4 1 yes 0.579 0 20
1 73 LEU QD 6 yes 95.0 69.4 5.379 7.747 2.367 17 8 yes 1.626 7 11
1 75 GLY QA 17 no 100.0 99.5 0.869 0.874 0.004 7 0 no 0.093 0 0
1 76 GLN QE 16 no 100.0 69.9 0.327 0.468 0.141 8 4 no 0.080 0 0
1 78 VAL QG 5 no 50.0 58.5 1.400 2.393 0.993 18 4 yes 1.376 5 22
1 79 LEU QD 25 no 100.0 100.0 0.232 0.232 0.000 1 0 no 0.000 0 0
1 80 GLY QA 23 no 100.0 34.1 1.107 3.250 2.142 4 2 yes 1.698 20 20
1 85 VAL QG 13 no 65.0 39.3 3.868 9.834 5.966 11 0 yes 2.530 47 69
1 86 GLN QE 19 no 100.0 99.8 1.851 1.855 0.004 6 1 no 0.086 0 0
1 89 GLN QE 24 yes 100.0 99.8 0.127 0.127 0.000 2 1 no 0.072 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 8:32:59 AM GMT (wattos1)