NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449910 |
2pfu   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pfu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 8.5
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.9
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 32.543
_Stereo_assign_list.Total_e_high_states 449.550
_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 VAL QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ARG QD 95 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.145 0 0
1 18 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QE 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 20 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 31 no 100.0 100.0 0.521 0.521 0.000 6 0 no 0.000 0 0
1 23 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 TYR QD 34 yes 100.0 100.0 16.066 16.066 0.000 6 3 no 0.019 0 0
1 23 TYR QE 25 yes 100.0 100.0 16.700 16.700 0.000 7 4 no 0.030 0 0
1 24 LEU QB 12 no 100.0 44.2 12.435 28.135 15.700 14 8 no 0.030 0 0
1 24 LEU QD 4 no 100.0 46.6 8.013 17.184 9.170 18 9 no 0.000 0 0
1 25 SER QB 22 no 94.7 100.0 3.081 3.081 0.000 7 2 no 0.008 0 0
1 26 VAL QG 10 no 100.0 100.0 5.564 5.564 0.000 14 1 no 0.000 0 0
1 27 LYS QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 27 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 32 MET QB 14 no 100.0 100.0 0.237 0.237 0.000 9 3 no 0.012 0 0
1 32 MET QG 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 PHE QD 3 yes 100.0 100.0 48.169 48.172 0.003 18 9 no 0.084 0 0
1 33 PHE QE 21 yes 100.0 100.0 15.823 15.823 0.000 7 2 no 0.000 0 0
1 34 ILE QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 35 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASN QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 PRO QB 37 no 100.0 100.0 2.686 2.686 0.000 5 4 no 0.000 0 0
1 38 PRO QD 20 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.155 0 0
1 38 PRO QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 2 no 100.0 100.0 6.790 6.790 0.000 18 3 no 0.000 0 0
1 41 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 45 ILE QG 17 no 100.0 100.0 5.685 5.685 0.000 8 2 no 0.025 0 0
1 48 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QD 9 no 100.0 100.0 4.736 4.736 0.000 14 1 no 0.000 0 0
1 49 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 51 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LEU QD 29 no 100.0 100.0 1.770 1.770 0.000 6 0 no 0.000 0 0
1 53 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LYS QB 28 no 100.0 100.0 3.788 3.788 0.000 6 0 no 0.001 0 0
1 56 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.034 0 0
1 61 PHE QB 26 yes 94.7 32.8 0.873 2.661 1.789 7 5 yes 0.799 0 32
1 61 PHE QD 19 no 100.0 100.0 12.822 12.822 0.000 8 4 no 0.006 0 0
1 61 PHE QE 57 no 100.0 100.0 18.508 18.508 0.000 4 2 no 0.004 0 0
1 62 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 62 PHE QD 11 yes 100.0 100.0 49.713 49.713 0.000 14 5 no 0.006 0 0
1 62 PHE QE 23 yes 100.0 100.0 19.850 19.850 0.000 7 3 no 0.022 0 0
1 63 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ARG QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 66 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 35 no 100.0 100.0 2.766 2.766 0.000 5 0 no 0.000 0 0
1 69 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 70 TYR QD 16 no 100.0 100.0 8.166 8.166 0.000 8 2 no 0.005 0 0
1 70 TYR QE 61 no 100.0 100.0 1.937 1.937 0.000 3 1 no 0.000 0 0
1 71 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 73 LEU QD 8 no 15.8 100.0 0.001 0.001 0.000 15 7 no 0.000 0 0
1 74 MET QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 74 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 5 no 100.0 100.0 2.112 2.112 0.000 17 1 no 0.000 0 0
1 77 MET QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ASP QB 15 no 100.0 100.0 2.233 2.233 0.000 8 0 no 0.001 0 0
1 80 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 80 LEU QD 13 no 100.0 100.0 3.432 3.432 0.000 12 3 no 0.000 0 0
1 81 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 24 no 100.0 100.0 1.197 1.197 0.000 7 4 no 0.000 0 0
1 85 TYR QD 1 yes 100.0 100.0 67.262 67.268 0.006 19 5 no 0.142 0 0
1 85 TYR QE 6 yes 100.0 100.0 64.713 64.718 0.006 17 3 no 0.112 0 0
1 86 LEU QD 60 no 100.0 100.0 2.078 2.078 0.000 3 0 no 0.000 0 0
1 87 LYS QB 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.100 0 0
1 87 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 88 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 GLY QA 18 no 100.0 100.0 1.422 1.422 0.000 8 4 no 0.006 0 0
1 90 LEU QD 36 no 94.7 100.0 4.137 4.137 0.000 5 1 no 0.000 0 0
1 91 VAL QG 7 no 84.2 22.8 1.725 7.581 5.856 16 7 yes 1.108 19 19
1 92 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QG 62 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. Thursday, July 4, 2024 12:28:15 PM GMT (wattos1)