NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486407 |
2yty   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yty
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 9.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 14.888
_Stereo_assign_list.Total_e_high_states 145.161
_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 LEU QB 76 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.150 0 0
1 10 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ARG QD 73 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.230 0 0
1 19 LEU QB 15 no 100.0 100.0 0.426 0.426 0.000 12 4 no 0.000 0 0
1 19 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 20 LEU QB 16 no 100.0 98.4 4.243 4.311 0.068 11 5 no 0.436 0 0
1 20 LEU QD 11 no 100.0 0.0 0.000 0.006 0.006 14 6 no 0.099 0 0
1 21 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 TYR QB 21 no 100.0 92.4 1.576 1.706 0.130 10 4 no 0.766 0 5
1 23 VAL QG 2 no 100.0 99.7 26.342 26.423 0.081 36 9 no 0.419 0 0
1 26 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QD 36 no 100.0 0.0 0.000 0.168 0.168 6 0 no 0.527 0 5
1 27 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 PHE QB 17 no 100.0 65.0 1.358 2.090 0.731 10 0 yes 1.094 3 20
1 31 GLY QA 13 no 100.0 100.0 1.002 1.002 0.000 12 0 no 0.000 0 0
1 32 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 GLU QB 38 no 0.0 0.0 0.000 0.131 0.131 6 4 no 0.766 0 5
1 34 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QD 48 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.250 0 0
1 40 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 34 no 95.0 96.4 2.982 3.094 0.113 6 0 no 0.788 0 4
1 41 GLU QG 47 no 0.0 0.0 0.000 1.145 1.145 4 0 yes 1.668 8 15
1 42 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 43 PHE QB 27 no 70.0 24.2 0.174 0.718 0.544 7 0 yes 0.939 0 20
1 44 PHE QB 24 no 100.0 0.0 0.000 0.021 0.021 8 2 no 0.275 0 0
1 45 HIS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 TYR QB 23 yes 100.0 96.4 1.842 1.911 0.069 9 4 no 0.486 0 0
1 47 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 18 no 100.0 99.8 0.555 0.556 0.001 10 2 no 0.127 0 0
1 48 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 PHE QB 20 no 100.0 0.0 0.000 0.108 0.108 10 4 no 0.501 0 1
1 50 SER QB 26 no 100.0 0.0 0.000 0.084 0.084 8 4 no 0.444 0 0
1 51 GLY QA 61 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.275 0 0
1 53 VAL QG 6 no 20.0 0.0 0.000 1.071 1.071 22 8 no 0.501 0 1
1 54 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LEU QB 7 no 100.0 99.5 2.255 2.266 0.010 19 9 no 0.251 0 0
1 56 LEU QD 4 no 10.0 0.0 0.000 1.007 1.007 24 10 yes 1.240 9 20
1 57 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 58 LEU QD 5 no 100.0 99.9 15.890 15.900 0.010 23 5 no 0.197 0 0
1 60 ASP QB 19 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.197 0 0
1 61 MET QB 10 no 100.0 92.7 7.713 8.316 0.604 16 5 yes 1.172 2 19
1 61 MET QG 8 no 100.0 86.1 3.393 3.939 0.546 17 5 yes 0.905 0 17
1 62 VAL QG 3 no 100.0 99.9 30.543 30.568 0.025 29 8 no 0.389 0 0
1 63 GLU QB 12 no 100.0 97.9 0.512 0.523 0.011 13 0 no 0.305 0 0
1 63 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 64 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 65 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QB 28 no 100.0 99.7 1.913 1.918 0.005 7 2 no 0.202 0 0
1 66 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 67 SER QB 30 no 0.0 0.0 0.000 7.866 7.866 6 0 yes 3.516 28 33
1 73 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 75 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLU QB 57 no 100.0 0.0 0.000 0.151 0.151 2 0 no 0.457 0 0
1 77 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 1 no 100.0 99.7 26.310 26.395 0.085 38 8 no 0.419 0 0
1 80 ASN QB 22 no 100.0 93.3 0.839 0.899 0.060 9 4 no 0.444 0 0
1 81 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QE 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 81 LYS QG 9 no 100.0 100.0 0.405 0.405 0.000 17 8 no 0.003 0 0
1 83 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 85 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, June 30, 2024 1:24:38 PM GMT (wattos1)