NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
643119 |
6qvw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qvw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_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 30
_Stereo_assign_list.Total_e_low_states 0.090
_Stereo_assign_list.Total_e_high_states 81.663
_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 2 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 3 LEU QD 45 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 7 TRP QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 9 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 10 LEU QB 14 no 100.0 100.0 1.416 1.416 0.000 19 6 no 0.042 0 0
1 10 LEU QD 13 no 100.0 0.0 0.000 0.002 0.002 20 10 no 0.133 0 0
1 11 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.033 0 0
1 15 LEU QB 11 no 100.0 100.0 1.001 1.001 0.000 20 4 no 0.000 0 0
1 15 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.018 0 0
1 16 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 LYS QD 70 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 18 LYS QG 26 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.041 0 0
1 20 ILE QG 12 no 100.0 100.0 3.527 3.527 0.000 20 5 no 0.002 0 0
1 21 GLU QB 27 no 100.0 99.7 0.595 0.597 0.002 10 2 no 0.115 0 0
1 21 GLU QG 19 no 100.0 99.6 0.820 0.824 0.003 14 3 no 0.109 0 0
1 23 SER QB 15 no 100.0 99.9 1.899 1.902 0.003 18 4 no 0.072 0 0
1 25 GLU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 26 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.010 0 0
1 26 LYS QD 69 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.047 0 0
1 26 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 LYS QG 47 no 100.0 99.8 0.740 0.742 0.002 6 2 no 0.066 0 0
1 27 ARG QB 22 no 96.7 100.0 0.114 0.114 0.000 14 7 no 0.004 0 0
1 27 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.035 0 0
1 27 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 LEU QB 4 no 100.0 100.0 2.297 2.297 0.000 25 10 no 0.002 0 0
1 28 LEU QD 1 no 100.0 100.0 24.567 24.570 0.003 47 17 no 0.079 0 0
1 30 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 30 LEU QD 3 no 100.0 0.0 0.000 0.003 0.003 34 6 no 0.114 0 0
1 32 GLN QB 16 no 100.0 99.1 0.993 1.002 0.009 18 6 no 0.198 0 0
1 32 GLN QE 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0
1 33 ILE QG 21 no 100.0 100.0 0.392 0.393 0.000 14 4 no 0.023 0 0
1 34 TYR QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 35 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 TRP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 MET QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 MET QG 18 no 100.0 100.0 0.933 0.933 0.000 14 2 no 0.000 0 0
1 38 VAL QG 7 no 0.0 0.0 0.000 0.001 0.001 24 8 no 0.069 0 0
1 39 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 39 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 41 VAL QG 8 no 100.0 0.0 0.000 0.004 0.004 24 12 no 0.120 0 0
1 42 PRO QD 52 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.120 0 0
1 43 TYR QB 24 no 100.0 99.5 0.512 0.515 0.003 11 4 no 0.094 0 0
1 44 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 45 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 47 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 48 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 49 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 ASN QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 56 TRP QB 86 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.082 0 0
1 58 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.024 0 0
1 63 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LEU QD 10 no 100.0 100.0 4.217 4.218 0.001 21 2 no 0.078 0 0
1 66 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 69 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 69 LYS QE 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.011 0 0
1 71 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 72 ARG QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 72 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 73 VAL QG 20 no 100.0 0.0 0.000 0.013 0.013 14 4 no 0.139 0 0
1 74 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
1 76 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 76 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 80 LYS QB 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 80 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 81 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 82 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 83 TRP QB 6 no 100.0 99.8 1.876 1.880 0.004 24 7 no 0.125 0 0
1 84 TRP QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 MET QB 25 no 100.0 100.0 0.302 0.302 0.000 10 0 no 0.032 0 0
1 85 MET QG 5 no 100.0 99.9 3.706 3.708 0.002 24 2 no 0.094 0 0
1 86 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 LEU QD 2 no 100.0 99.9 29.610 29.637 0.027 40 9 no 0.190 0 0
1 87 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 87 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 88 PRO QB 75 no 100.0 99.9 0.806 0.807 0.001 3 0 no 0.078 0 0
1 88 PRO QD 23 no 100.0 100.0 1.249 1.250 0.001 13 2 no 0.061 0 0
1 89 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 92 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 100 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PHE QB 54 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. Sunday, May 5, 2024 10:30:54 AM GMT (wattos1)