NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549967 |
2lj8   |
17374 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lj8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.026
_Stereo_assign_list.Total_e_high_states 16.588
_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 14 VAL QG 3 no 100.0 98.8 0.480 0.486 0.006 20 0 no 0.136 0 0
1 16 VAL QG 2 no 100.0 100.0 0.182 0.182 0.000 26 5 no 0.003 0 0
1 19 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 21 VAL QG 22 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 24 LEU QD 10 no 100.0 100.0 0.659 0.659 0.000 12 4 no 0.020 0 0
1 27 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 4 no 100.0 100.0 2.296 2.296 0.000 18 3 no 0.007 0 0
1 28 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 HIS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 30 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QB 58 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 32 SER QB 15 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.065 0 0
1 33 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 34 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.093 0 0
1 35 VAL QG 9 no 40.0 100.0 0.304 0.304 0.000 14 1 no 0.041 0 0
1 40 VAL QG 23 no 55.0 100.0 0.024 0.024 0.000 5 2 no 0.000 0 0
1 41 ASP QB 14 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 47 VAL QG 16 no 80.0 99.8 0.054 0.054 0.000 7 0 no 0.046 0 0
1 48 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 65 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 50 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.179 0 0
1 75 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 76 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 77 GLU QB 49 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
1 82 ASP QB 48 no 100.0 92.7 0.057 0.061 0.005 2 0 no 0.194 0 0
1 84 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 88 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QD 8 no 60.0 100.0 0.517 0.517 0.000 15 2 no 0.007 0 0
1 93 TRP QB 20 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.149 0 0
1 94 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 MET QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 105 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 105 LEU QD 17 no 70.0 100.0 0.177 0.177 0.000 6 0 no 0.000 0 0
1 110 ARG QB 31 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.174 0 0
1 113 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QD 1 no 100.0 100.0 6.800 6.800 0.000 29 4 no 0.011 0 0
1 114 VAL QG 11 no 95.0 99.6 0.000 0.000 0.000 8 0 no 0.046 0 0
1 116 LEU QD 7 no 75.0 100.0 0.017 0.017 0.000 16 3 no 0.003 0 0
1 119 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 PHE QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 122 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 LEU QD 6 no 100.0 100.0 3.842 3.842 0.000 16 0 no 0.010 0 0
1 133 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 VAL QG 5 no 100.0 100.0 1.153 1.153 0.000 16 0 no 0.034 0 0
1 141 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ASN QB 24 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 7:54:35 AM GMT (wattos1)