NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
461272 |
2dl9   |
11223 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dl9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_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 0.007
_Stereo_assign_list.Total_e_high_states 319.482
_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 8 PRO QB 107 no 100.0 100.0 1.202 1.202 0.000 2 1 no 0.003 0 0
1 8 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 10 ILE QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 MET QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 14 PRO QB 19 no 100.0 100.0 1.296 1.296 0.000 21 8 no 0.000 0 0
1 14 PRO QD 40 no 100.0 100.0 2.117 2.117 0.000 15 2 no 0.012 0 0
1 14 PRO QG 17 no 100.0 100.0 3.188 3.188 0.000 21 3 no 0.000 0 0
1 15 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 17 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ILE QG 12 no 100.0 100.0 2.891 2.891 0.000 24 12 no 0.005 0 0
1 20 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 21 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.007 0 0
1 21 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.011 0 0
1 22 GLY QA 47 no 100.0 100.0 3.139 3.139 0.000 14 7 no 0.003 0 0
1 23 ARG QB 34 no 100.0 100.0 0.913 0.913 0.000 17 6 no 0.000 0 0
1 23 ARG QG 45 no 100.0 100.0 2.567 2.567 0.000 14 4 no 0.000 0 0
1 24 MET QB 74 no 100.0 100.0 0.887 0.887 0.000 6 0 no 0.001 0 0
1 24 MET QG 35 no 100.0 100.0 1.130 1.130 0.000 16 3 no 0.003 0 0
1 26 GLU QB 62 no 100.0 100.0 0.780 0.780 0.000 8 0 no 0.005 0 0
1 26 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 27 LEU QB 9 no 100.0 100.0 2.481 2.481 0.000 27 11 no 0.001 0 0
1 27 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 28 LYS QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
1 29 CYS QB 25 no 100.0 100.0 1.879 1.879 0.000 19 6 no 0.002 0 0
1 30 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 30 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 68 no 45.0 100.0 0.010 0.010 0.000 8 4 no 0.000 0 0
1 32 PRO QG 57 no 100.0 99.9 5.661 5.664 0.004 9 0 no 0.071 0 0
1 33 PRO QB 94 no 100.0 100.0 1.358 1.358 0.000 4 2 no 0.000 0 0
1 33 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 35 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 37 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.001 0 0
1 38 LYS QB 27 no 100.0 100.0 0.898 0.898 0.000 18 4 no 0.009 0 0
1 38 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 TRP QB 16 no 100.0 100.0 1.457 1.457 0.000 22 11 no 0.015 0 0
1 40 LEU QB 18 no 100.0 100.0 0.879 0.879 0.000 21 6 no 0.003 0 0
1 40 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 41 LEU QB 28 no 100.0 100.0 2.501 2.502 0.000 18 5 no 0.017 0 0
1 41 LEU QD 4 no 100.0 100.0 27.670 27.670 0.000 47 16 no 0.017 0 0
1 42 PRO QB 59 no 100.0 100.0 1.284 1.284 0.000 9 4 no 0.008 0 0
1 42 PRO QD 36 no 100.0 100.0 0.577 0.577 0.000 16 5 no 0.000 0 0
1 42 PRO QG 48 no 100.0 100.0 2.165 2.165 0.000 13 4 no 0.002 0 0
1 43 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ASN QD 93 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 44 GLY QA 77 no 100.0 100.0 2.756 2.756 0.000 5 0 no 0.035 0 0
1 46 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.037 0 0
1 47 LEU QD 6 no 100.0 100.0 13.413 13.413 0.000 33 10 no 0.006 0 0
1 51 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 52 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.006 0 0
1 54 PRO QD 41 no 100.0 100.0 1.367 1.367 0.000 15 4 no 0.018 0 0
1 54 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QB 22 no 100.0 100.0 0.761 0.761 0.000 20 6 no 0.008 0 0
1 55 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 55 ARG QG 53 no 100.0 100.0 0.683 0.683 0.000 11 0 no 0.004 0 0
1 56 ILE QG 21 no 100.0 100.0 1.647 1.647 0.000 20 5 no 0.000 0 0
1 57 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 VAL QG 5 no 100.0 100.0 25.044 25.044 0.000 36 3 no 0.027 0 0
1 59 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 59 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.001 0 0
1 60 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 62 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 64 LEU QB 8 no 100.0 100.0 1.913 1.913 0.000 28 7 no 0.016 0 0
1 64 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 65 ASN QB 15 no 100.0 100.0 3.871 3.871 0.000 22 6 no 0.007 0 0
1 65 ASN QD 38 no 100.0 100.0 3.799 3.799 0.000 16 7 no 0.001 0 0
1 66 PHE QB 20 no 100.0 100.0 2.066 2.066 0.000 20 4 no 0.001 0 0
1 67 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 HIS QB 56 no 100.0 100.0 1.731 1.731 0.000 10 4 no 0.000 0 0
1 69 VAL QG 1 no 100.0 100.0 37.968 37.968 0.000 56 19 no 0.005 0 0
1 70 LEU QB 30 no 100.0 100.0 0.371 0.371 0.000 18 7 no 0.000 0 0
1 70 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.010 0 0
1 71 LEU QB 46 no 100.0 100.0 0.649 0.649 0.000 14 6 no 0.000 0 0
1 71 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.023 0 0
1 72 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASP QB 31 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.002 0 0
1 75 GLY QA 13 no 100.0 100.0 3.708 3.709 0.001 23 10 no 0.065 0 0
1 76 VAL QG 43 no 100.0 0.0 0.000 0.001 0.001 14 2 no 0.065 0 0
1 77 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 80 MET QB 58 no 100.0 100.0 2.179 2.179 0.000 9 2 no 0.000 0 0
1 80 MET QG 11 no 100.0 100.0 1.223 1.223 0.000 25 4 no 0.009 0 0
1 81 VAL QG 7 no 100.0 100.0 13.830 13.830 0.000 28 5 no 0.003 0 0
1 83 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 84 VAL QG 54 no 100.0 100.0 8.207 8.207 0.000 10 2 no 0.000 0 0
1 86 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 89 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 14 no 100.0 100.0 2.251 2.251 0.000 22 5 no 0.007 0 0
1 94 LEU QD 3 no 100.0 100.0 58.616 58.616 0.000 47 15 no 0.005 0 0
1 95 ASN QB 33 no 100.0 100.0 1.982 1.982 0.000 17 0 no 0.000 0 0
1 95 ASN QD 97 no 100.0 100.0 0.637 0.637 0.000 3 0 no 0.003 0 0
1 96 VAL QG 2 no 100.0 100.0 59.875 59.875 0.000 55 17 no 0.009 0 0
1 97 SER QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLY QA 78 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. Monday, June 3, 2024 1:34:11 PM GMT (wattos1)