NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
576551 |
2mfi   |
19550 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mfi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 99
_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 10
_Stereo_assign_list.Total_e_low_states 0.039
_Stereo_assign_list.Total_e_high_states 219.461
_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 3 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 7 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 15 ARG QB 66 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.065 0 0
1 15 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 16 PRO QD 35 no 100.0 100.0 0.272 0.272 0.000 10 4 no 0.000 0 0
1 16 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 SER QB 22 no 100.0 100.0 1.160 1.160 0.000 14 6 no 0.002 0 0
1 19 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 VAL QG 9 no 100.0 100.0 7.120 7.120 0.000 22 5 no 0.012 0 0
1 21 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 21 ARG QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 GLY QA 15 no 100.0 100.0 1.177 1.177 0.000 17 5 no 0.003 0 0
1 23 VAL QG 7 no 100.0 100.0 9.186 9.186 0.000 27 11 no 0.031 0 0
1 24 VAL QG 2 no 100.0 100.0 37.565 37.570 0.005 47 15 no 0.169 0 0
1 25 VAL QG 4 no 100.0 100.0 29.613 29.613 0.000 38 16 no 0.013 0 0
1 27 ILE QG 13 no 100.0 100.0 3.188 3.189 0.000 20 4 no 0.045 0 0
1 28 ASP QB 19 no 100.0 100.0 2.893 2.893 0.000 15 2 no 0.000 0 0
1 29 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 32 VAL QG 3 no 100.0 100.0 20.158 20.158 0.000 46 9 no 0.000 0 0
1 33 LEU QB 6 no 100.0 100.0 4.483 4.484 0.000 27 10 no 0.021 0 0
1 33 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.002 0 0
1 34 VAL QG 1 no 100.0 100.0 45.452 45.453 0.001 54 11 no 0.049 0 0
1 35 ASP QB 26 no 100.0 100.0 6.782 6.782 0.000 13 9 no 0.024 0 0
1 37 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 25 no 100.0 100.0 1.015 1.016 0.000 13 4 no 0.060 0 0
1 38 LEU QD 28 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.280 0 0
1 39 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 40 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 GLU QB 23 no 100.0 100.0 0.796 0.796 0.000 14 7 no 0.021 0 0
1 41 GLU QG 12 no 100.0 100.0 4.348 4.348 0.000 21 9 no 0.005 0 0
1 42 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.015 0 0
1 44 ILE QG 17 no 100.0 100.0 4.464 4.464 0.000 16 2 no 0.001 0 0
1 45 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 PRO QG 42 no 100.0 100.0 0.571 0.571 0.000 6 0 no 0.000 0 0
1 47 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 49 PHE QB 8 no 100.0 100.0 2.656 2.656 0.000 24 8 no 0.014 0 0
1 50 LYS QB 14 no 100.0 99.9 2.107 2.109 0.001 20 7 no 0.068 0 0
1 50 LYS QD 27 no 100.0 100.0 7.388 7.391 0.002 12 2 no 0.066 0 0
1 50 LYS QE 37 no 100.0 0.0 0.000 0.001 0.001 8 6 no 0.090 0 0
1 50 LYS QG 5 no 100.0 99.9 8.458 8.466 0.007 28 7 no 0.098 0 0
1 51 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QE 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 54 GLY QA 30 no 100.0 100.0 2.909 2.909 0.000 11 6 no 0.038 0 0
1 55 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 29 no 100.0 100.0 0.909 0.909 0.000 11 3 no 0.007 0 0
1 56 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 22 8 no 0.059 0 0
1 57 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 58 ILE QG 11 no 100.0 100.0 2.808 2.808 0.001 21 6 no 0.035 0 0
1 59 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 59 GLN QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 31 no 100.0 0.0 0.000 0.005 0.005 10 2 no 0.169 0 0
1 61 GLY QA 48 no 100.0 100.0 2.647 2.647 0.000 5 2 no 0.031 0 0
1 62 ASP QB 18 no 100.0 100.0 0.764 0.764 0.000 15 2 no 0.027 0 0
1 63 GLU QB 47 no 100.0 100.0 0.292 0.292 0.000 5 0 no 0.004 0 0
1 63 GLU QG 20 no 100.0 100.0 3.775 3.775 0.000 15 4 no 0.004 0 0
1 64 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.000 0 0
1 65 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 66 VAL QG 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 68 LEU QB 21 no 100.0 100.0 4.222 4.222 0.000 15 8 no 0.001 0 0
1 68 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.002 0 0
1 69 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 79 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 94 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 GLU QB 39 no 90.0 99.3 0.243 0.245 0.002 6 0 no 0.079 0 0
1 95 GLU QG 38 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 96 LYS QD 67 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. Tuesday, May 21, 2024 10:01:42 PM GMT (wattos1)