NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654863 |
6tpb   |
34464 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6tpb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 83
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 7.2
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 50.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 987.716
_Stereo_assign_list.Total_e_high_states 1273.611
_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 1 HIS QB 83 no 90.0 43.7 6.535 14.951 8.416 2 0 yes 4.632 20 20
1 3 HIS QB 33 yes 100.0 40.8 11.508 28.192 16.684 11 0 yes 4.875 24 57
1 4 LEU QB 38 no 100.0 0.0 0.000 0.219 0.219 10 4 yes 1.477 1 5
1 4 LEU QD 10 no 100.0 0.0 0.000 0.233 0.233 20 4 yes 1.265 1 4
1 5 LYS QB 54 no 100.0 1.5 0.004 0.265 0.261 6 0 yes 1.213 1 4
1 5 LYS QD 82 no 35.0 1.3 0.271 21.193 20.922 2 0 yes 5.953 20 20
1 9 PRO QB 40 no 100.0 80.3 4.731 5.894 1.162 9 5 yes 1.659 6 14
1 9 PRO QD 12 no 80.0 4.3 2.941 67.714 64.773 20 7 yes 3.438 293 326
1 9 PRO QG 23 no 100.0 56.9 15.365 27.021 11.656 14 4 yes 3.013 57 102
1 13 SER QB 58 no 100.0 0.0 0.000 0.360 0.360 6 2 yes 1.015 1 13
1 15 VAL QG 1 no 100.0 67.8 30.433 44.901 14.467 31 10 yes 3.578 43 76
1 18 PRO QB 18 no 100.0 4.8 2.588 53.534 50.947 15 5 yes 5.482 40 42
1 18 PRO QG 28 no 100.0 41.1 7.064 17.187 10.123 13 6 yes 2.562 21 28
1 20 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 21 LEU QB 6 no 100.0 52.7 38.929 73.927 34.998 21 8 yes 5.477 69 77
1 21 LEU QD 22 no 100.0 0.0 0.000 0.856 0.856 14 4 yes 1.047 1 20
1 22 ARG QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 11 no 100.0 28.6 18.226 63.747 45.521 20 7 yes 6.825 40 58
1 23 LEU QD 21 no 100.0 0.0 0.000 1.010 1.010 14 4 yes 1.547 9 17
1 25 PHE QB 9 no 100.0 41.8 5.928 14.184 8.255 20 2 yes 3.050 20 24
1 26 SER QB 53 no 30.0 6.2 0.956 15.504 14.548 6 0 yes 4.311 21 22
1 28 GLY QA 5 no 100.0 8.7 4.336 50.074 45.739 24 8 yes 4.141 80 80
1 29 VAL QG 4 no 100.0 0.0 0.000 0.118 0.118 24 6 no 0.596 0 3
1 30 GLU QB 57 yes 85.0 22.9 4.105 17.895 13.789 6 2 yes 4.248 20 23
1 30 GLU QG 52 no 100.0 0.0 0.000 0.078 0.078 6 0 no 0.693 0 3
1 33 PHE QB 20 no 100.0 47.7 16.714 35.024 18.310 14 4 yes 5.263 43 46
1 35 LYS QB 64 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.226 0 0
1 35 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 37 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 LEU QD 42 no 100.0 0.0 0.000 0.081 0.081 8 0 no 0.374 0 0
1 39 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 68 no 90.0 100.0 0.214 0.214 0.000 3 0 no 0.000 0 0
1 44 GLU QB 62 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.247 0 0
1 44 GLU QG 50 no 100.0 0.0 0.000 0.917 0.917 6 0 yes 0.944 0 25
1 45 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ILE QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 39 no 100.0 97.9 2.682 2.740 0.057 9 0 no 0.466 0 0
1 49 GLY QA 45 no 100.0 97.6 0.915 0.938 0.023 7 1 no 0.329 0 0
1 50 LEU QB 26 no 90.0 0.8 0.602 70.886 70.284 13 2 yes 5.850 80 80
1 51 GLU QB 41 no 100.0 97.8 2.028 2.073 0.046 8 0 no 0.329 0 0
1 51 GLU QG 31 no 100.0 3.8 2.523 66.627 64.104 12 2 yes 5.895 80 81
1 53 PRO QD 36 no 100.0 0.0 0.000 0.026 0.026 10 0 no 0.277 0 0
1 53 PRO QG 77 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 55 no 100.0 0.0 0.000 0.048 0.048 6 2 no 0.746 0 1
1 60 LEU QB 15 no 100.0 53.3 7.792 14.621 6.829 17 5 yes 2.776 20 20
1 61 VAL QG 44 no 100.0 17.7 6.357 35.859 29.502 8 2 yes 3.956 60 60
1 62 VAL QG 3 no 100.0 17.5 15.253 86.967 71.714 25 4 yes 6.137 60 80
1 64 PRO QB 2 yes 100.0 8.9 8.773 98.368 89.595 30 4 yes 6.685 152 210
1 64 PRO QG 25 no 100.0 34.8 6.901 19.817 12.916 13 2 yes 3.678 39 46
1 67 PRO QB 75 no 100.0 0.0 0.000 0.062 0.062 2 0 no 0.609 0 3
1 67 PRO QD 48 no 0.0 0.0 0.000 0.043 0.043 6 0 no 0.265 0 0
1 67 PRO QG 61 yes 100.0 29.9 6.481 21.687 15.206 4 0 yes 4.049 20 20
1 68 LEU QB 17 no 100.0 31.0 2.344 7.560 5.215 16 6 yes 2.318 20 20
1 68 LEU QD 13 no 100.0 0.0 0.000 0.037 0.037 18 10 no 0.266 0 0
1 71 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 ASN QB 47 no 100.0 0.0 0.000 0.311 0.311 6 0 yes 1.071 2 9
1 73 TYR QB 7 no 100.0 7.1 7.113 100.567 93.454 20 1 yes 7.183 60 60
1 74 LYS QB 14 yes 100.0 36.4 7.961 21.878 13.917 17 3 yes 4.405 37 74
1 75 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 76 VAL QG 43 no 75.0 2.3 1.350 58.537 57.187 8 2 yes 5.672 80 80
1 77 TRP QB 8 no 100.0 31.1 2.628 8.455 5.827 20 2 yes 2.646 20 20
1 78 ASN QB 46 no 100.0 0.0 0.000 0.952 0.952 6 0 yes 1.338 5 23
1 80 VAL QG 30 no 100.0 0.0 0.000 0.887 0.887 12 2 yes 1.549 6 17
1 82 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 83 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LYS QG 60 no 100.0 0.0 0.000 0.091 0.091 4 0 no 0.579 0 3
1 87 SER QB 59 no 0.0 0.0 0.000 0.007 0.007 4 0 no 0.247 0 0
1 88 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 GLY QA 34 no 100.0 99.5 2.547 2.559 0.012 11 1 no 0.264 0 0
1 90 GLU QB 27 no 100.0 26.5 16.664 62.990 46.326 13 3 yes 5.906 60 63
1 90 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 91 TYR QB 32 no 100.0 100.0 1.549 1.549 0.000 11 0 no 0.005 0 0
1 92 SER QB 67 no 0.0 0.0 0.000 0.418 0.418 4 2 no 0.122 0 0
1 93 PHE QB 16 yes 100.0 37.0 10.332 27.956 17.624 16 4 yes 4.246 26 80
1 94 LYS QG 24 no 100.0 83.6 0.182 0.218 0.036 13 0 no 0.333 0 0
1 95 VAL QG 29 no 100.0 0.0 0.000 0.016 0.016 12 2 no 0.250 0 0
1 96 GLY QA 35 no 100.0 81.2 2.069 2.548 0.480 10 0 yes 1.870 1 7
1 97 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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