NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
474460 |
2kkj   |
16363 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 63
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.5
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 22.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 12.302
_Stereo_assign_list.Total_e_high_states 57.317
_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 4 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 ILE QG 28 no 30.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 6 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 SER QB 13 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 10 LEU QB 27 no 100.0 69.8 0.014 0.020 0.006 3 0 no 0.153 0 0
1 11 GLN QB 18 no 70.0 51.0 0.659 1.292 0.634 4 0 yes 1.300 3 6
1 11 GLN QG 26 no 70.0 73.7 0.003 0.004 0.001 3 0 no 0.166 0 0
1 12 ASP QB 5 yes 100.0 88.2 0.233 0.265 0.031 8 0 no 0.448 0 0
1 13 LEU QB 25 no 90.0 81.4 0.093 0.114 0.021 3 0 no 0.402 0 0
1 13 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LEU QB 8 no 60.0 13.7 0.031 0.228 0.197 6 0 no 0.596 0 4
1 14 LEU QD 24 no 40.0 53.8 1.090 2.024 0.934 3 0 yes 2.444 4 5
1 15 ARG QB 42 no 90.0 73.8 0.718 0.973 0.255 2 0 yes 1.186 1 3
1 15 ARG QD 41 no 10.0 57.7 0.009 0.015 0.007 2 0 no 0.255 0 0
1 15 ARG QG 17 no 60.0 51.1 0.201 0.392 0.192 4 0 yes 1.326 1 4
1 17 LEU QB 15 no 20.0 6.5 0.031 0.471 0.440 5 2 yes 1.333 2 2
1 17 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 18 LYS QB 40 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QD 58 no 30.0 80.7 0.027 0.034 0.006 1 0 no 0.254 0 0
1 18 LYS QG 39 no 90.0 93.3 0.003 0.003 0.000 2 0 no 0.161 0 0
1 20 PRO QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 PRO QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLN QB 23 yes 80.0 42.1 0.314 0.744 0.430 3 0 yes 1.524 2 2
1 25 GLN QG 62 no 30.0 41.0 0.027 0.065 0.038 1 1 no 0.487 0 0
1 26 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLN QG 56 no 90.0 86.7 0.021 0.024 0.003 1 0 no 0.491 0 0
1 28 GLN QB 43 no 70.0 98.7 0.646 0.655 0.008 2 1 yes 0.961 0 9
1 29 VAL QG 2 no 100.0 96.3 24.981 25.946 0.964 28 8 yes 1.621 2 9
1 30 LEU QB 12 yes 100.0 97.8 0.118 0.121 0.003 5 0 no 0.127 0 0
1 30 LEU QD 36 no 70.0 57.0 0.095 0.166 0.071 2 0 no 0.825 0 3
1 31 ASN QB 11 yes 100.0 100.0 0.113 0.113 0.000 5 0 no 0.000 0 0
1 32 ILE QG 16 no 10.0 53.2 0.114 0.214 0.100 4 0 yes 1.457 1 1
1 33 LEU QB 3 no 80.0 98.4 0.937 0.952 0.015 11 5 no 0.350 0 0
1 33 LEU QD 1 no 70.0 69.4 8.508 12.265 3.757 29 13 yes 2.250 3 15
1 34 LYS QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QD 55 no 80.0 87.2 0.011 0.012 0.002 1 0 no 0.291 0 0
1 34 LYS QG 19 yes 80.0 73.1 0.131 0.179 0.048 4 1 no 0.692 0 1
1 36 ASN QB 34 no 70.0 43.8 2.009 4.591 2.582 2 0 yes 3.483 5 6
1 37 PRO QB 61 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.056 0 0
1 37 PRO QD 22 no 60.0 98.9 0.223 0.225 0.002 3 0 no 0.097 0 0
1 37 PRO QG 54 no 60.0 98.7 0.035 0.035 0.000 1 0 no 0.061 0 0
1 38 GLN QB 33 no 40.0 94.6 0.034 0.036 0.002 2 0 no 0.120 0 0
1 38 GLN QG 6 no 60.0 43.7 0.161 0.367 0.207 7 1 yes 1.190 1 2
1 39 LEU QB 9 yes 100.0 76.6 2.105 2.749 0.644 6 1 no 0.265 0 0
1 39 LEU QD 21 no 90.0 93.5 0.311 0.333 0.022 3 0 no 0.399 0 0
1 40 MET QB 7 no 50.0 40.2 0.091 0.227 0.136 7 2 no 0.505 0 1
1 40 MET QG 10 no 60.0 58.0 0.245 0.421 0.177 6 2 yes 1.126 1 4
1 43 PHE QB 14 no 40.0 96.2 0.078 0.081 0.003 5 2 no 0.000 0 0
1 44 ILE QG 4 no 90.0 91.8 0.147 0.160 0.013 8 0 no 0.310 0 0
1 45 LYS QD 53 no 80.0 23.3 0.015 0.063 0.048 1 0 no 0.655 0 1
1 45 LYS QE 52 no 90.0 56.0 0.032 0.057 0.025 1 0 no 0.708 0 1
1 45 LYS QG 32 no 50.0 82.5 0.007 0.009 0.002 2 0 no 0.068 0 0
1 46 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 TYR QB 49 no 10.0 99.9 0.007 0.007 0.000 1 0 no 0.006 0 0
1 52 VAL QG 30 no 70.0 73.9 0.318 0.430 0.112 2 0 yes 1.592 1 3
1 54 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 GLN QB 20 no 50.0 31.1 0.073 0.235 0.162 3 0 no 0.933 0 2
1 55 GLN QG 46 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 9:15:40 PM GMT (wattos1)