NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
434978 |
2jyd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jyd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 34.1
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1464.936
_Stereo_assign_list.Total_e_high_states 1669.679
_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 MET QB 33 no 70.0 2.7 0.835 30.574 29.739 3 1 yes 3.774 60 60
1 3 MET QG 32 no 65.0 10.2 2.425 23.792 21.368 3 1 yes 3.837 60 60
1 6 HIS QB 30 yes 80.0 14.0 3.818 27.272 23.454 3 0 yes 3.612 60 60
1 9 ASP QB 23 yes 100.0 12.1 2.887 23.808 20.921 4 0 yes 3.519 65 71
1 10 LEU QD 2 no 80.0 0.0 0.000 91.121 91.121 10 0 yes 4.018 196 200
1 11 LYS QG 11 no 50.0 1.0 0.543 52.792 52.249 6 0 yes 3.772 120 120
1 12 CYS QB 17 no 100.0 15.2 6.634 43.698 37.064 5 0 yes 3.497 100 100
1 13 PRO QB 12 yes 95.0 18.1 7.889 43.547 35.658 6 2 yes 3.729 100 120
1 13 PRO QD 19 no 100.0 18.4 7.017 38.217 31.201 5 1 yes 3.721 89 100
1 15 PRO QB 26 yes 100.0 23.0 9.356 40.647 31.291 4 2 yes 3.624 80 80
1 15 PRO QD 35 yes 100.0 13.0 2.722 20.884 18.162 3 2 yes 3.713 60 60
1 15 PRO QG 34 no 100.0 8.2 2.427 29.425 26.999 3 2 yes 3.719 60 60
1 16 GLY QA 22 no 90.0 0.0 0.000 36.116 36.116 4 0 yes 3.594 80 80
1 17 CYS QB 18 yes 100.0 14.1 5.718 40.682 34.965 5 1 yes 3.609 80 91
1 18 ASP QB 39 no 100.0 50.6 7.351 14.534 7.183 2 0 yes 2.312 40 40
1 19 GLY QA 21 no 95.0 0.0 0.000 26.853 26.853 4 0 yes 3.594 78 80
1 21 GLY QA 16 no 100.0 11.9 5.341 45.019 39.678 5 0 yes 3.614 100 100
1 22 HIS QB 15 no 100.0 30.0 15.260 50.787 35.527 5 0 yes 3.508 100 100
1 23 ILE QG 14 yes 100.0 7.2 3.626 50.645 47.019 5 0 yes 3.827 100 100
1 25 GLY QA 10 no 80.0 0.0 0.000 43.315 43.315 6 0 yes 3.617 117 120
1 26 ASN QB 7 yes 100.0 33.5 20.610 61.582 40.973 7 2 yes 3.524 140 140
1 26 ASN QD 4 no 80.0 0.0 0.000 51.346 51.346 10 2 yes 3.841 165 192
1 27 TYR QB 9 no 100.0 20.7 11.250 54.386 43.136 6 0 yes 3.501 120 120
1 29 SER QB 13 no 90.0 17.1 6.970 40.875 33.905 5 0 yes 3.782 96 98
1 30 HIS QB 8 yes 100.0 21.3 8.423 39.452 31.029 6 0 yes 3.533 120 120
1 31 ARG QB 31 no 75.0 6.4 2.033 31.780 29.747 3 1 yes 3.964 60 60
1 31 ARG QD 25 no 55.0 3.5 1.193 34.477 33.284 4 1 yes 3.943 75 79
1 32 SER QB 29 no 70.0 4.2 1.134 26.956 25.822 3 0 yes 3.501 60 60
1 33 LEU QD 1 no 100.0 17.2 25.317 146.946 121.630 20 4 yes 4.015 296 351
1 36 CYS QB 20 yes 100.0 31.4 10.263 32.711 22.448 5 2 yes 3.345 78 85
1 37 PRO QD 5 yes 90.0 3.7 1.960 52.460 50.500 9 1 yes 3.696 126 146
1 38 ARG QB 3 yes 100.0 29.2 17.931 61.306 43.375 10 2 yes 3.951 136 169
1 38 ARG QD 24 yes 95.0 8.2 3.061 37.532 34.471 4 1 yes 3.970 78 80
1 40 LYS QB 28 no 60.0 4.6 1.433 30.991 29.558 3 0 yes 3.770 60 60
1 41 LYS QB 38 yes 95.0 22.1 4.481 20.288 15.807 2 0 yes 3.369 40 40
1 41 LYS QG 27 no 60.0 10.1 2.535 25.210 22.675 3 0 yes 3.898 57 60
1 42 SER QB 37 no 90.0 11.2 2.075 18.541 16.467 2 0 yes 3.192 40 40
1 44 LEU QD 6 no 80.0 0.0 0.000 85.049 85.049 8 0 yes 4.030 160 160
1 45 ARG QB 36 no 50.0 0.2 0.044 20.918 20.874 2 0 yes 3.917 40 40
1 45 ARG QG 41 no 55.0 1.8 0.156 8.739 8.583 1 0 yes 3.849 20 20
1 46 VAL QG 40 no 60.0 0.2 0.030 14.405 14.375 1 0 yes 3.822 20 20
stop_
save_
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