NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627760 |
6fgs   |
34233 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fgs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.127
_Stereo_assign_list.Total_e_high_states 72.403
_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 9 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 10 ARG QG 17 no 100.0 99.8 0.705 0.707 0.002 10 0 no 0.081 0 0
1 12 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 13 ILE QG 35 no 100.0 99.1 0.477 0.481 0.004 6 0 no 0.063 0 0
1 14 GLN QG 22 no 100.0 99.7 1.061 1.064 0.003 9 0 no 0.067 0 0
1 15 ARG QB 34 no 100.0 99.9 2.666 2.668 0.003 6 0 no 0.091 0 0
1 18 GLN QB 21 no 100.0 99.9 2.190 2.191 0.001 9 0 no 0.067 0 0
1 18 GLN QG 33 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 20 LEU QB 8 no 100.0 99.9 1.799 1.801 0.003 15 2 no 0.081 0 0
1 20 LEU QD 36 no 100.0 0.0 0.000 0.007 0.007 6 2 no 0.124 0 0
1 25 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 7 no 100.0 99.6 1.980 1.988 0.008 15 1 no 0.077 0 0
1 26 CYS QB 6 no 100.0 99.8 1.987 1.990 0.003 16 2 no 0.062 0 0
1 28 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASN QB 32 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.062 0 0
1 32 SER QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QG 57 no 100.0 99.9 1.925 1.927 0.001 2 0 no 0.053 0 0
1 35 SER QB 37 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.070 0 0
1 37 GLN QG 42 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.075 0 0
1 38 LYS QD 23 no 100.0 99.9 2.717 2.721 0.004 9 3 no 0.070 0 0
1 39 MET QB 15 no 100.0 100.0 2.229 2.230 0.000 11 0 no 0.048 0 0
1 39 MET QG 2 no 100.0 99.9 4.828 4.831 0.004 23 3 no 0.063 0 0
1 40 LYS QD 41 no 100.0 99.7 1.137 1.140 0.003 4 0 no 0.071 0 0
1 40 LYS QE 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.084 0 0
1 41 ARG QB 11 no 100.0 99.9 2.448 2.450 0.002 13 0 no 0.083 0 0
1 42 VAL QG 31 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 44 GLN QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.065 0 0
1 45 HIS QB 14 no 100.0 99.6 0.624 0.627 0.002 11 0 no 0.068 0 0
1 48 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 49 CYS QB 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.067 0 0
1 50 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 52 LYS QB 54 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 58 PRO QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 61 LYS QB 52 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 66 LEU QD 5 no 100.0 0.0 0.000 0.004 0.004 16 0 no 0.094 0 0
1 70 HIS QB 10 no 100.0 99.9 1.539 1.541 0.002 13 0 no 0.104 0 0
1 72 LYS QB 25 no 100.0 100.0 1.316 1.317 0.001 7 0 no 0.051 0 0
1 72 LYS QG 9 no 100.0 99.7 1.313 1.317 0.003 14 0 no 0.064 0 0
1 73 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 74 CYS QB 20 no 100.0 99.9 1.305 1.307 0.001 9 0 no 0.060 0 0
1 76 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 1 no 100.0 99.9 24.380 24.393 0.014 37 10 no 0.103 0 0
1 82 PRO QD 19 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.082 0 0
1 83 PHE QB 4 no 100.0 100.0 2.419 2.420 0.001 17 1 no 0.068 0 0
1 84 CYS QB 3 no 100.0 99.9 2.706 2.710 0.004 19 4 no 0.086 0 0
1 89 GLN QG 16 no 0.0 0.0 0.000 0.003 0.003 10 0 no 0.106 0 0
1 104 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.066 0 0
1 107 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 117 LEU QB 18 no 100.0 99.9 2.795 2.799 0.004 10 2 no 0.066 0 0
1 117 LEU QD 12 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.083 0 0
1 118 TRP QB 13 no 100.0 99.9 2.767 2.770 0.002 11 0 no 0.066 0 0
1 119 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 TYR QB 27 no 100.0 99.8 1.552 1.555 0.003 6 0 no 0.078 0 0
1 128 PHE QB 26 no 100.0 99.7 1.409 1.413 0.004 6 0 no 0.075 0 0
1 129 ASP QB 38 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 12:25:16 AM GMT (wattos1)