NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573772 |
2mks   |
19792 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mks
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 42
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 19.0
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 73.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7947.441
_Stereo_assign_list.Total_e_high_states 8482.132
_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 5 GLU QB 15 no 45.0 0.1 1.254 1083.895 1082.642 7 3 yes 19.788 75 105
1 8 ARG QB 34 no 50.0 2.1 5.340 254.609 249.269 4 1 yes 17.940 31 45
1 9 PRO QB 28 no 100.0 33.7 16.046 47.670 31.625 5 1 yes 6.905 53 70
1 11 LYS QB 11 no 80.0 13.1 40.379 308.246 267.867 8 1 yes 17.435 49 72
1 12 LEU QB 6 no 100.0 12.3 16.229 132.166 115.938 11 4 yes 7.551 60 61
1 12 LEU QD 1 yes 95.0 9.2 97.116 1057.589 960.473 22 7 yes 12.469 259 272
1 13 PHE QB 20 yes 100.0 78.3 3.451 4.409 0.958 6 0 yes 1.365 3 26
1 15 GLY QA 39 no 95.0 93.2 0.096 0.103 0.007 2 0 no 0.670 0 2
1 17 LEU QB 26 no 95.0 4.5 0.708 15.665 14.957 5 0 yes 3.608 60 60
1 18 ASN QB 14 no 100.0 0.4 0.660 177.440 176.780 7 2 yes 9.048 40 40
1 22 ASN QB 32 no 25.0 3.2 1.705 53.350 51.645 4 0 yes 7.920 35 51
1 23 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 LYS QB 19 no 100.0 0.1 0.064 57.849 57.784 6 0 yes 6.208 40 42
1 26 LEU QB 31 no 70.0 89.3 0.003 0.004 0.000 4 0 no 0.048 0 0
1 29 VAL QG 3 yes 100.0 10.2 184.486 1816.033 1631.547 20 3 yes 22.452 133 184
1 31 GLY QA 36 no 100.0 100.0 0.013 0.013 0.000 3 0 no 0.330 0 0
1 32 LYS QB 18 yes 100.0 48.4 12.159 25.122 12.963 6 0 yes 4.110 20 50
1 35 ARG QB 27 no 40.0 24.6 0.038 0.156 0.118 5 1 no 0.698 0 4
1 35 ARG QD 33 no 60.0 10.2 0.332 3.266 2.933 4 1 yes 2.864 16 21
1 38 GLU QB 25 no 100.0 26.6 24.841 93.428 68.587 5 0 yes 9.718 20 20
1 41 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 GLU QB 10 no 70.0 1.5 0.718 47.311 46.592 8 0 yes 6.225 41 49
1 49 LYS QB 4 yes 85.0 5.1 15.315 299.427 284.112 11 0 yes 11.105 113 122
1 50 SER QB 7 no 85.0 17.2 1.586 9.206 7.619 9 1 yes 3.693 29 44
1 51 ARG QB 21 yes 100.0 68.9 3.582 5.200 1.618 6 1 yes 1.841 3 12
1 55 PHE QB 24 no 100.0 48.8 0.852 1.745 0.893 5 0 yes 0.966 0 31
1 58 PHE QB 30 no 100.0 99.7 0.155 0.155 0.000 4 0 no 0.056 0 0
1 59 GLU QB 13 yes 100.0 16.6 11.889 71.599 59.710 7 0 yes 7.196 40 40
1 61 PRO QB 12 no 100.0 0.4 2.034 510.790 508.756 8 2 yes 13.915 97 130
1 63 ASP QB 9 no 85.0 5.6 0.498 8.854 8.356 8 0 yes 3.116 35 50
1 65 LYS QB 23 no 65.0 23.4 0.755 3.229 2.474 5 0 yes 2.106 20 21
1 66 ASP QB 22 no 100.0 85.1 1.581 1.858 0.277 5 0 yes 0.654 0 14
1 70 ASP QB 38 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 71 MET QB 17 no 55.0 0.2 0.032 15.701 15.669 6 0 yes 3.371 64 74
1 72 ASN QB 29 no 65.0 6.0 16.450 273.358 256.908 4 0 yes 17.749 37 44
1 76 LEU QB 5 no 90.0 3.6 15.352 424.659 409.307 11 3 yes 18.064 62 80
1 76 LEU QD 2 no 50.0 3.4 47.002 1362.678 1315.676 21 5 yes 17.066 201 224
1 77 ASP QB 8 no 60.0 1.0 2.474 251.318 248.843 8 0 yes 11.362 80 85
1 84 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 GLU QG 16 yes 95.0 60.5 0.161 0.266 0.105 6 0 no 0.538 0 1
1 85 GLN QE 37 no 75.0 14.6 9.328 63.712 54.384 2 0 yes 8.105 20 20
1 85 GLN QG 35 no 15.0 5.9 0.003 0.051 0.048 3 0 no 0.614 0 2
stop_
save_
Contact the webmaster for help, if required. Monday, June 3, 2024 12:30:15 PM GMT (wattos1)