NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
373806 |
1e0h   |
4115 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e0h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 0.427
_Stereo_assign_list.Total_e_high_states 3.922
_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 1 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 2 GLU QB 95 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.073 0 0
1 2 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 3 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 3 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 30 18 no 0.000 0 0
1 4 LYS QB 18 no 0.0 0.0 0.000 0.001 0.001 16 8 no 0.067 0 0
1 4 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 4 LYS QE 47 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.067 0 0
1 4 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 HIS QB 62 no 100.0 95.9 0.205 0.214 0.009 8 4 no 0.104 0 0
1 6 SER QB 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.037 0 0
1 7 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 28 no 0.0 0.0 0.000 0.020 0.020 12 0 no 0.125 0 0
1 9 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 12 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 12 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 14 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 PHE QB 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 16 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 16 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 25 8 no 0.000 0 0
1 18 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 27 16 no 0.000 0 0
1 19 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 23 CYS QB 19 no 10.0 5.8 0.001 0.011 0.011 15 13 no 0.100 0 0
1 24 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 26 ASP QB 17 no 100.0 97.0 0.071 0.073 0.002 17 4 no 0.072 0 0
1 28 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 SER QB 77 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 31 GLU QB 54 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.091 0 0
1 32 GLU QB 45 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.067 0 0
1 32 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 33 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 33 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 35 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 36 LEU QB 22 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.029 0 0
1 36 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.000 0 0
1 37 VAL QG 5 no 100.0 0.0 0.000 0.077 0.077 29 16 no 0.906 0 2
1 39 HIS QB 25 no 100.0 0.0 0.000 0.004 0.004 14 8 no 0.065 0 0
1 40 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.047 0 0
1 41 GLU QB 24 no 100.0 0.0 0.000 0.005 0.005 14 8 no 0.079 0 0
1 41 GLU QG 10 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 42 GLU QB 39 no 100.0 87.7 0.015 0.017 0.002 10 0 no 0.078 0 0
1 42 GLU QG 96 no 80.0 100.0 0.374 0.374 0.000 1 0 no 0.000 0 0
1 43 MET QB 38 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.095 0 0
1 43 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 GLU QB 59 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.053 0 0
1 45 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 47 PRO QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 PRO QG 67 no 5.0 0.0 0.000 0.022 0.022 6 0 no 0.110 0 0
1 48 SER QB 50 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.057 0 0
1 49 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.016 0 0
1 51 ASP QB 58 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.056 0 0
1 52 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 52 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 45 16 no 0.000 0 0
1 53 ILE QG 11 no 100.0 0.0 0.000 0.001 0.001 20 12 no 0.098 0 0
1 54 TYR QD 52 no 80.0 82.7 0.373 0.451 0.078 9 2 no 0.906 0 2
1 54 TYR QE 40 no 90.0 90.6 0.628 0.693 0.065 10 2 no 0.717 0 3
1 56 PRO QB 84 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 58 GLU QB 31 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.079 0 0
1 59 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 15 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.045 0 0
1 61 ASP QB 57 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.084 0 0
1 62 ASP QB 56 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.081 0 0
1 63 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 64 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.040 0 0
1 64 PRO QD 26 no 5.0 3.3 0.000 0.010 0.010 13 11 no 0.100 0 0
1 65 SER QB 35 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.110 0 0
1 66 GLY QA 63 no 100.0 0.0 0.000 0.003 0.003 8 8 no 0.070 0 0
1 67 ILE QG 65 yes 100.0 98.3 0.372 0.379 0.006 7 4 no 0.155 0 0
1 68 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 48 28 no 0.000 0 0
1 69 ASN QB 37 no 100.0 99.3 0.670 0.675 0.005 11 8 no 0.070 0 0
1 69 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 48 20 no 0.000 0 0
1 72 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 72 LYS QG 13 no 100.0 93.8 0.080 0.086 0.005 18 4 no 0.079 0 0
1 73 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 74 TRP QB 42 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.056 0 0
1 75 ARG QD 74 no 50.0 100.0 0.333 0.333 0.000 5 0 no 0.030 0 0
1 78 ASN QB 14 no 100.0 0.0 0.000 0.001 0.001 18 8 no 0.056 0 0
1 80 LYS QB 41 no 100.0 0.0 0.000 0.007 0.007 10 4 no 0.097 0 0
1 80 LYS QD 29 no 100.0 93.9 0.180 0.192 0.012 12 4 no 0.117 0 0
1 80 LYS QE 9 no 100.0 0.0 0.000 0.000 0.000 24 16 no 0.000 0 0
1 80 LYS QG 16 no 90.0 99.9 0.192 0.192 0.000 18 12 no 0.038 0 0
1 81 SER QB 76 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.089 0 0
1 82 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 PHE QB 66 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.069 0 0
1 84 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.042 0 0
1 84 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QB 21 no 100.0 0.0 0.000 0.023 0.023 14 4 no 0.123 0 0
1 85 GLN QE 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 3:08:01 AM GMT (wattos1)