NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609865 |
2ncg   |
26021 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ncg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 20
_Stereo_assign_list.Total_e_low_states 0.022
_Stereo_assign_list.Total_e_high_states 74.449
_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 ILE QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 3 no 100.0 100.0 3.973 3.973 0.000 21 8 no 0.016 0 0
1 9 LEU QD 6 no 100.0 100.0 1.142 1.142 0.000 18 4 no 0.002 0 0
1 11 PRO QB 112 no 100.0 100.0 0.916 0.916 0.000 2 0 no 0.006 0 0
1 11 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 PRO QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QB 7 no 100.0 100.0 2.242 2.242 0.000 16 3 no 0.011 0 0
1 12 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LEU QB 9 no 100.0 100.0 3.561 3.561 0.000 16 8 no 0.008 0 0
1 13 LEU QD 1 no 100.0 100.0 21.220 21.221 0.001 33 8 no 0.081 0 0
1 14 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 15 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 16 LEU QB 13 no 100.0 100.0 1.636 1.636 0.000 13 4 no 0.010 0 0
1 16 LEU QD 5 no 100.0 100.0 5.304 5.304 0.000 19 4 no 0.009 0 0
1 17 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 18 VAL QG 27 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.200 0 0
1 20 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 23 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.049 0 0
1 24 HIS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 LYS QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 26 GLY QA 46 no 100.0 100.0 1.677 1.677 0.000 5 1 no 0.061 0 0
1 27 VAL QG 8 no 100.0 100.0 9.318 9.318 0.000 16 5 no 0.023 0 0
1 28 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.026 0 0
1 29 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 30 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 32 GLU QG 64 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.288 0 0
1 33 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 11 no 100.0 100.0 2.101 2.101 0.000 14 2 no 0.012 0 0
1 35 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 35 LEU QD 2 no 100.0 100.0 6.968 6.968 0.000 23 8 no 0.003 0 0
1 36 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 39 LYS QG 18 no 100.0 100.0 2.455 2.455 0.000 10 1 no 0.043 0 0
1 41 MET QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 MET QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 ASN QB 15 no 100.0 100.0 0.913 0.913 0.000 12 0 no 0.004 0 0
1 42 ASN QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 45 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 LYS QB 20 no 100.0 100.0 0.723 0.723 0.000 9 1 no 0.001 0 0
1 47 LYS QD 70 no 100.0 100.0 0.796 0.796 0.000 3 0 no 0.000 0 0
1 47 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ILE QG 10 no 100.0 100.0 3.310 3.310 0.000 15 1 no 0.005 0 0
1 50 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 17 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.193 0 0
1 52 PRO QB 47 no 100.0 100.0 1.675 1.675 0.000 5 4 no 0.000 0 0
1 52 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 53 PRO QD 38 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 56 LEU QD 26 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.205 0 0
1 57 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 62 LEU QB 25 no 100.0 100.0 2.733 2.733 0.000 8 0 no 0.003 0 0
1 63 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 66 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 67 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 69 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.072 0 0
1 70 LEU QB 4 no 100.0 100.0 1.765 1.766 0.000 20 6 no 0.072 0 0
1 70 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 72 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
1 75 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 81 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 82 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 79 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.177 0 0
1 85 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 88 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 89 GLU QB 69 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.113 0 0
1 90 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.113 0 0
1 91 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.011 0 0
1 93 ASN QD 40 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.126 0 0
1 95 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 100 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.086 0 0
1 101 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ARG QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 106 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 107 LEU QD 12 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.027 0 0
1 108 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 109 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 LYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 110 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 111 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.007 0 0
1 112 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 113 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 1:40:18 AM GMT (wattos1)