NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453770 |
2ytc   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ytc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.111
_Stereo_assign_list.Total_e_high_states 376.428
_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 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.030 0 0
1 10 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 12 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 15 LEU QB 33 no 100.0 100.0 5.168 5.168 0.000 16 4 no 0.026 0 0
1 15 LEU QD 5 no 100.0 100.0 18.776 18.776 0.000 34 4 no 0.003 0 0
1 16 TYR QB 23 no 100.0 100.0 6.235 6.236 0.001 24 6 no 0.062 0 0
1 16 TYR QD 84 yes 100.0 100.0 21.255 21.255 0.000 2 0 no 0.000 0 0
1 17 VAL QG 6 no 100.0 100.0 16.955 16.955 0.000 34 8 no 0.021 0 0
1 18 GLY QA 9 no 100.0 100.0 8.189 8.189 0.000 29 14 no 0.020 0 0
1 19 GLY QA 41 no 100.0 100.0 3.430 3.430 0.000 13 5 no 0.019 0 0
1 20 LEU QB 18 no 100.0 100.0 5.064 5.064 0.000 26 8 no 0.017 0 0
1 20 LEU QD 2 no 100.0 100.0 18.369 18.369 0.000 37 12 no 0.023 0 0
1 21 GLY QA 37 no 100.0 100.0 1.751 1.751 0.000 15 7 no 0.003 0 0
1 24 ILE QG 7 no 100.0 100.0 7.668 7.669 0.000 30 15 no 0.022 0 0
1 26 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 ASP QB 16 no 100.0 100.0 2.967 2.967 0.000 26 4 no 0.008 0 0
1 29 LEU QB 12 no 100.0 100.0 2.392 2.392 0.000 28 6 no 0.021 0 0
1 29 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 30 ARG QD 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QB 86 no 95.0 95.4 2.055 2.154 0.098 1 0 yes 1.401 1 1
1 31 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 32 HIS QB 39 no 100.0 100.0 0.978 0.979 0.000 14 5 no 0.039 0 0
1 33 PHE QB 22 no 100.0 100.0 2.561 2.561 0.001 24 5 no 0.046 0 0
1 34 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 GLN QB 51 no 100.0 100.0 0.554 0.554 0.000 10 0 no 0.000 0 0
1 35 GLN QE 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 35 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 36 PHE QB 8 no 100.0 100.0 6.332 6.333 0.001 29 7 no 0.067 0 0
1 37 GLY QA 29 no 100.0 100.0 4.015 4.015 0.000 19 6 no 0.019 0 0
1 38 GLU QB 48 no 100.0 100.0 0.538 0.538 0.000 11 4 no 0.000 0 0
1 38 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 39 ILE QG 11 no 100.0 100.0 5.373 5.373 0.000 28 3 no 0.008 0 0
1 40 ARG QB 17 no 100.0 99.4 1.164 1.170 0.007 26 7 no 0.090 0 0
1 40 ARG QG 36 no 100.0 100.0 0.952 0.952 0.000 15 2 no 0.000 0 0
1 44 VAL QG 10 no 100.0 100.0 27.949 27.949 0.000 28 2 no 0.010 0 0
1 45 VAL QG 3 no 100.0 100.0 50.511 50.511 0.000 35 6 no 0.045 0 0
1 47 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 49 GLN QB 28 no 100.0 100.0 3.399 3.399 0.000 20 9 no 0.011 0 0
1 49 GLN QE 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 50 CYS QB 45 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.019 0 0
1 54 GLN QB 13 no 100.0 100.0 5.675 5.675 0.000 27 4 no 0.007 0 0
1 54 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 GLN QG 21 no 100.0 100.0 3.982 3.982 0.000 24 5 no 0.004 0 0
1 55 PHE QB 15 no 100.0 100.0 4.571 4.571 0.000 26 0 no 0.008 0 0
1 58 ARG QB 50 no 100.0 100.0 0.725 0.725 0.000 10 0 no 0.018 0 0
1 58 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.016 0 0
1 58 ARG QG 32 no 100.0 100.0 1.253 1.254 0.000 16 4 no 0.009 0 0
1 59 GLN QB 53 no 100.0 100.0 3.585 3.585 0.000 10 1 no 0.014 0 0
1 59 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 GLU QB 31 no 100.0 100.0 1.681 1.681 0.000 17 4 no 0.037 0 0
1 62 GLU QG 25 no 100.0 100.0 3.333 3.333 0.000 21 5 no 0.050 0 0
1 63 VAL QG 4 no 100.0 100.0 40.314 40.315 0.001 35 12 no 0.067 0 0
1 66 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 66 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 27 no 100.0 100.0 3.790 3.790 0.000 20 1 no 0.009 0 0
1 67 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.010 0 0
1 68 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.009 0 0
1 69 PHE QB 66 no 100.0 100.0 0.455 0.455 0.000 5 0 no 0.000 0 0
1 70 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 71 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 71 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 26 no 100.0 100.0 1.639 1.639 0.000 21 9 no 0.028 0 0
1 72 LEU QD 19 no 100.0 100.0 5.851 5.851 0.000 26 13 no 0.021 0 0
1 73 ILE QG 30 no 100.0 100.0 0.441 0.441 0.000 17 1 no 0.012 0 0
1 74 VAL QG 24 no 100.0 100.0 12.691 12.691 0.000 22 11 no 0.002 0 0
1 75 ASN QB 40 no 100.0 100.0 1.551 1.551 0.000 14 7 no 0.014 0 0
1 75 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 76 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ARG QB 38 no 100.0 100.0 3.587 3.587 0.000 14 5 no 0.018 0 0
1 77 ARG QD 46 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.040 0 0
1 77 ARG QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QB 55 no 100.0 100.0 0.606 0.606 0.000 9 1 no 0.018 0 0
1 78 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.006 0 0
1 79 LEU QB 35 no 100.0 100.0 3.256 3.256 0.000 16 10 no 0.018 0 0
1 79 LEU QD 14 no 100.0 100.0 20.127 20.127 0.000 27 16 no 0.023 0 0
1 80 ASN QB 54 no 100.0 100.0 2.256 2.256 0.000 10 4 no 0.019 0 0
1 81 VAL QG 1 no 100.0 100.0 26.810 26.810 0.000 39 14 no 0.019 0 0
1 82 LYS QB 56 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.080 0 0
1 82 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 83 TRP QB 47 no 100.0 100.0 2.006 2.006 0.000 11 0 no 0.009 0 0
1 84 GLY QA 20 no 100.0 100.0 1.530 1.530 0.000 24 4 no 0.009 0 0
1 85 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, June 30, 2024 12:38:57 PM GMT (wattos1)