NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493345 |
2l0y   |
17067 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l0y
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.146
_Stereo_assign_list.Total_e_high_states 9.312
_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 50 ASN QB 69 no 20.0 100.0 0.016 0.016 0.000 4 1 no 0.000 0 0
1 50 ASN QD 15 no 5.0 100.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 51 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 21 no 35.0 100.0 0.052 0.052 0.000 13 7 no 0.000 0 0
1 52 ASN QD 9 no 20.0 100.0 0.010 0.010 0.000 15 6 no 0.000 0 0
1 53 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 10 1 no 0.000 0 0
1 54 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 54 ASN QD 54 no 15.0 100.0 0.010 0.010 0.000 6 1 no 0.000 0 0
1 55 TRP QB 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 56 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 56 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LEU QB 25 no 40.0 100.0 0.055 0.055 0.000 11 1 no 0.000 0 0
1 60 LEU QD 24 no 100.0 100.0 0.000 0.000 0.000 11 1 no 0.072 0 0
1 61 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 MET QG 65 no 20.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 65 SER QB 76 no 100.0 100.0 0.140 0.140 0.000 2 0 no 0.000 0 0
1 66 GLY QA 14 no 10.0 100.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 67 PRO QB 26 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 67 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 67 PRO QG 36 no 30.0 100.0 0.042 0.042 0.000 10 3 no 0.000 0 0
1 68 CYS QB 50 no 100.0 100.0 0.692 0.692 0.000 7 3 no 0.000 0 0
1 69 GLY QA 13 no 100.0 0.0 0.000 0.000 0.000 14 3 no 0.000 0 0
1 70 GLU QB 43 no 35.0 27.5 0.019 0.069 0.050 8 2 no 0.000 0 0
1 70 GLU QG 44 no 95.0 100.0 0.190 0.190 0.000 8 4 no 0.000 0 0
1 71 GLN QB 28 no 80.0 100.0 0.029 0.029 0.000 11 5 no 0.000 0 0
1 71 GLN QE 7 no 95.0 96.6 2.722 2.818 0.096 20 14 yes 1.003 1 2
1 71 GLN QG 37 no 95.0 100.0 0.955 0.955 0.000 10 5 no 0.000 0 0
1 72 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 73 LYS QB 6 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.000 0 0
1 73 LYS QD 5 no 100.0 0.0 0.000 0.000 0.000 20 2 no 0.000 0 0
1 73 LYS QG 11 no 100.0 100.0 0.162 0.162 0.000 14 0 no 0.000 0 0
1 74 SER QB 8 no 100.0 0.0 0.000 0.000 0.000 17 11 no 0.000 0 0
1 76 PHE QB 52 no 35.0 100.0 0.048 0.048 0.000 6 0 no 0.000 0 0
1 77 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 CYS QB 4 no 95.0 100.0 0.066 0.066 0.000 22 8 no 0.000 0 0
1 79 PHE QB 61 no 30.0 100.0 0.007 0.007 0.000 5 3 no 0.000 0 0
1 80 HIS QB 23 no 25.0 100.0 0.008 0.008 0.000 12 0 no 0.000 0 0
1 81 TYR QB 45 no 100.0 100.0 0.672 0.672 0.000 7 0 no 0.000 0 0
1 82 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 84 GLU QB 19 no 95.0 100.0 0.166 0.166 0.000 13 2 no 0.000 0 0
1 85 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 ILE QG 62 no 25.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 87 LYS QB 57 no 80.0 100.0 0.123 0.123 0.000 5 1 no 0.000 0 0
1 87 LYS QD 60 no 35.0 100.0 0.169 0.169 0.000 5 2 no 0.000 0 0
1 87 LYS QE 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 87 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 89 SER QB 17 no 5.0 100.0 0.010 0.010 0.000 13 1 no 0.000 0 0
1 90 ASP QB 72 no 15.0 100.0 0.062 0.062 0.000 3 1 no 0.000 0 0
1 91 CYS QB 59 no 100.0 100.0 0.838 0.838 0.000 5 2 no 0.000 0 0
1 92 VAL QG 1 no 70.0 100.0 0.271 0.271 0.000 29 3 no 0.000 0 0
1 94 GLN QB 22 no 100.0 100.0 0.198 0.198 0.000 13 9 no 0.000 0 0
1 94 GLN QE 10 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 94 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 95 PHE QB 38 no 100.0 100.0 0.017 0.017 0.000 9 0 no 0.000 0 0
1 96 ARG QG 42 no 80.0 100.0 0.178 0.178 0.000 8 2 no 0.000 0 0
1 100 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 GLU QG 40 no 70.0 100.0 0.014 0.014 0.000 9 1 no 0.000 0 0
1 101 CYS QB 3 no 100.0 0.0 0.000 0.000 0.000 24 11 no 0.000 0 0
1 102 MET QB 71 no 100.0 100.0 0.032 0.032 0.000 3 0 no 0.000 0 0
1 102 MET QG 31 no 100.0 100.0 0.270 0.270 0.000 10 0 no 0.000 0 0
1 103 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 103 GLN QE 55 no 100.0 100.0 0.108 0.108 0.000 6 4 no 0.000 0 0
1 103 GLN QG 56 no 55.0 100.0 0.054 0.054 0.000 5 0 no 0.000 0 0
1 104 LYS QB 18 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 104 LYS QG 16 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 105 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 106 PRO QB 73 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 106 PRO QD 12 no 35.0 100.0 0.026 0.026 0.000 14 1 no 0.000 0 0
1 106 PRO QG 47 no 70.0 100.0 0.140 0.140 0.000 7 1 no 0.000 0 0
1 107 ASP QB 20 no 60.0 100.0 0.226 0.226 0.000 13 3 no 0.000 0 0
1 108 LEU QB 27 no 5.0 100.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 108 LEU QD 2 no 50.0 100.0 0.069 0.069 0.000 29 7 no 0.000 0 0
1 109 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
2 52 LEU QB 82 no 65.0 100.0 0.068 0.068 0.000 1 0 no 0.000 0 0
2 52 LEU QD 79 no 70.0 100.0 0.158 0.158 0.000 2 1 no 0.000 0 0
2 53 ILE QG 81 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 60 MET QB 70 no 75.0 100.0 0.052 0.052 0.000 3 0 no 0.000 0 0
2 63 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 4:51:19 PM GMT (wattos1)