NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531010 |
2lol   |
18216 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lol
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 10
_Stereo_assign_list.Total_e_low_states 0.020
_Stereo_assign_list.Total_e_high_states 134.833
_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 6 LYS QB 32 no 100.0 100.0 2.722 2.722 0.000 6 1 no 0.003 0 0
1 7 ILE QG 25 no 100.0 100.0 2.178 2.178 0.000 7 0 no 0.001 0 0
1 10 LYS QB 15 no 100.0 100.0 2.270 2.270 0.000 10 1 no 0.004 0 0
1 11 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 14 MET QB 37 no 100.0 100.0 1.170 1.170 0.000 5 1 no 0.000 0 0
1 14 MET QG 11 no 100.0 100.0 2.867 2.867 0.001 13 3 no 0.049 0 0
1 15 VAL QG 1 no 100.0 100.0 26.577 26.577 0.000 27 6 no 0.022 0 0
1 17 GLU QB 46 no 100.0 100.0 1.206 1.206 0.000 4 0 no 0.019 0 0
1 18 LYS QB 19 no 100.0 100.0 4.628 4.629 0.001 9 3 no 0.048 0 0
1 18 LYS QG 17 no 100.0 100.0 2.920 2.921 0.001 9 1 no 0.049 0 0
1 19 LEU QD 2 no 100.0 100.0 10.509 10.509 0.000 25 5 no 0.030 0 0
1 21 LYS QB 3 no 100.0 100.0 8.154 8.155 0.001 21 4 no 0.039 0 0
1 22 ASP QB 24 no 100.0 100.0 0.788 0.788 0.000 7 0 no 0.027 0 0
1 29 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PHE QB 9 no 100.0 99.9 7.763 7.768 0.004 15 5 no 0.070 0 0
1 33 ILE QG 45 no 100.0 100.0 0.571 0.571 0.000 4 0 no 0.000 0 0
1 35 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 10 no 100.0 100.0 0.482 0.482 0.000 14 5 no 0.023 0 0
1 36 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 44 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 36 no 100.0 100.0 2.875 2.875 0.000 5 1 no 0.025 0 0
1 46 LEU QB 31 no 100.0 100.0 0.825 0.825 0.000 6 1 no 0.001 0 0
1 47 MET QG 12 no 100.0 100.0 0.741 0.741 0.000 12 2 no 0.012 0 0
1 48 MET QB 42 no 100.0 100.0 0.400 0.400 0.000 4 0 no 0.000 0 0
1 48 MET QG 6 no 100.0 100.0 3.237 3.237 0.001 16 5 no 0.027 0 0
1 50 ILE QG 35 no 100.0 100.0 1.659 1.659 0.001 6 2 no 0.048 0 0
1 51 GLU QB 22 no 100.0 100.0 3.393 3.393 0.000 8 2 no 0.012 0 0
1 52 VAL QG 5 no 100.0 100.0 4.673 4.673 0.000 18 4 no 0.027 0 0
1 53 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 54 TYR QB 20 no 100.0 100.0 0.691 0.691 0.000 8 0 no 0.000 0 0
1 59 PRO QB 41 no 100.0 100.0 1.314 1.314 0.000 4 0 no 0.000 0 0
1 59 PRO QD 23 no 100.0 100.0 4.691 4.691 0.000 8 5 no 0.008 0 0
1 59 PRO QG 34 no 100.0 100.0 4.166 4.166 0.000 6 2 no 0.000 0 0
1 62 GLU QB 8 no 100.0 100.0 2.628 2.628 0.000 15 3 no 0.008 0 0
1 62 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 65 LYS QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.060 0 0
1 66 ILE QG 16 no 100.0 99.8 3.037 3.044 0.007 9 1 no 0.101 0 0
1 67 LYS QB 30 no 100.0 100.0 1.244 1.244 0.000 6 1 no 0.009 0 0
1 69 VAL QG 4 no 100.0 100.0 14.332 14.333 0.001 19 2 no 0.049 0 0
1 71 ASP QB 7 no 100.0 100.0 1.721 1.721 0.000 15 0 no 0.018 0 0
1 72 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QB 33 no 100.0 100.0 1.405 1.405 0.000 6 2 no 0.000 0 0
1 74 LYS QD 48 no 100.0 100.0 0.817 0.818 0.000 3 1 no 0.038 0 0
1 74 LYS QG 39 no 100.0 100.0 0.361 0.361 0.000 4 0 no 0.000 0 0
1 75 TYR QB 26 no 100.0 100.0 1.986 1.986 0.000 7 1 no 0.000 0 0
1 77 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 ARG QB 18 no 100.0 100.0 1.500 1.500 0.000 9 2 no 0.000 0 0
1 79 ARG QD 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 80 GLN QE 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QG 14 no 100.0 100.0 2.315 2.315 0.000 11 0 no 0.048 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 10:56:32 PM GMT (wattos1)