NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
377526 |
1g9e   |
4628 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g9e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.8
_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 0.185
_Stereo_assign_list.Total_e_high_states 3.160
_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 3 GLN QB 27 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 6 GLU QB 8 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 9 GLY QA 5 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.143 0 0
1 10 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 13 GLN QB 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.127 0 0
1 17 SER QB 6 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.099 0 0
1 19 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 21 SER QB 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 27 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 29 GLY QA 37 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 30 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 32 TYR QB 25 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.397 0 0
1 33 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 34 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 34 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 36 TRP QB 2 no 100.0 0.0 0.000 0.017 0.017 16 0 no 0.100 0 0
1 37 PHE QB 36 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.121 0 0
1 37 PHE QD 55 yes 100.0 100.0 2.975 2.975 0.000 1 0 no 0.000 0 0
1 38 ARG QB 23 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.139 0 0
1 38 ARG QD 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 GLN QE 14 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.092 0 0
1 39 GLN QG 42 no 0.0 0.0 0.000 0.001 0.001 4 4 no 0.092 0 0
1 42 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QB 28 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.079 0 0
1 43 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 44 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 46 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 47 SER QB 11 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.082 0 0
1 52 ASN QB 21 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.152 0 0
1 53 TRP QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 59 TYR QB 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 60 TYR QB 33 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.109 0 0
1 65 ARG QB 32 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0
1 66 GLY QA 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.045 0 0
1 67 ARG QG 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 73 ASP QB 10 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.050 0 0
1 80 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 82 GLN QB 3 no 100.0 0.0 0.000 0.008 0.008 16 8 no 0.132 0 0
1 82 GLN QE 15 no 100.0 0.0 0.000 0.001 0.001 8 8 no 0.132 0 0
1 83 MET QG 7 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.061 0 0
1 84 ASN QB 31 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.142 0 0
1 84 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 86 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASP QB 1 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.093 0 0
1 94 TYR QB 9 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.158 0 0
1 104 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 105 ASP QB 19 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.104 0 0
1 106 SER QB 4 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.045 0 0
1 107 TRP QB 18 no 90.0 0.0 0.000 0.001 0.001 6 0 no 0.033 0 0
1 109 GLN QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 110 GLY QA 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 112 GLN QB 13 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.140 0 0
1 112 GLN QE 12 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.113 0 0
1 116 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 16, 2024 12:50:18 PM GMT (wattos1)