NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443560 |
2kep   |
16164 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kep
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.748
_Stereo_assign_list.Total_e_high_states 19.095
_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 VAL QG 1 no 100.0 78.9 5.972 7.571 1.599 15 0 yes 1.899 15 19
1 11 VAL QG 8 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LEU QD 3 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.130 0 0
1 25 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PHE QD 2 no 100.0 29.5 0.032 0.108 0.076 14 0 no 0.263 0 0
1 33 TYR QB 23 no 100.0 100.0 0.194 0.194 0.000 3 0 no 0.000 0 0
1 37 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QE 22 no 95.0 99.4 0.517 0.520 0.003 3 0 no 0.175 0 0
1 38 GLN QB 4 no 100.0 99.9 1.495 1.497 0.002 7 0 no 0.093 0 0
1 38 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.029 0 0
1 40 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 43 LEU QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 17 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QD 47 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.455 0 0
1 52 GLN QE 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TRP QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 57 ASN QD 16 no 100.0 98.7 0.679 0.688 0.009 4 0 no 0.118 0 0
1 59 ASP QB 41 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.169 0 0
1 61 TYR QB 9 no 100.0 98.0 0.279 0.284 0.006 5 0 no 0.134 0 0
1 64 LYS QD 40 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 65 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 66 PRO QB 55 no 100.0 100.0 0.689 0.689 0.000 1 0 no 0.000 0 0
1 67 VAL QG 24 no 100.0 99.9 2.779 2.782 0.002 3 2 no 0.110 0 0
1 71 GLY QA 54 no 100.0 99.9 3.001 3.003 0.002 2 2 no 0.110 0 0
1 73 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 PRO QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLN QE 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.117 0 0
1 75 GLN QG 14 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QB 13 no 100.0 97.9 0.604 0.617 0.013 4 0 no 0.143 0 0
1 80 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 82 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QB 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 84 PRO QD 32 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
1 85 PHE QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 87 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 90 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 99 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 100 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASN QD 5 no 100.0 99.5 1.104 1.110 0.006 6 0 no 0.121 0 0
1 104 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QD 27 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.061 0 0
1 109 ASP QB 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 2:25:44 AM GMT (wattos1)