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 |
|
|
633470 |
6bp9   |
30374 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6bp9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 20.0
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 8
_Stereo_assign_list.Total_e_low_states 40644.004
_Stereo_assign_list.Total_e_high_states 41079.762
_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
2 4 GLU QB 30 no 0.0 0.0 0.000 2.039 2.039 4 0 yes 1.247 8 16
2 5 MET QG 25 yes 87.5 10.5 1.191 11.309 10.118 6 4 yes 2.943 16 21
2 7 LEU QB 29 no 0.0 0.0 0.000 1.986 1.986 4 0 yes 1.240 8 16
2 14 VAL QG 1 yes 75.0 3.2 36.717 1163.217 1126.500 48 4 yes 19.930 183 217
2 15 ASN QB 10 yes 100.0 8.9 3.121 35.110 31.990 18 0 yes 3.735 48 65
2 18 VAL QG 8 no 62.5 0.5 0.351 70.590 70.238 20 6 yes 8.552 60 73
2 22 SER QB 23 no 87.5 16.3 2.918 17.951 15.034 6 0 yes 4.278 15 24
2 24 GLU QB 28 no 0.0 0.0 0.000 3.655 3.655 4 0 yes 1.821 8 16
2 26 LEU QD 24 no 75.0 13.2 1.898 14.405 12.507 6 2 yes 5.090 11 17
2 28 VAL QG 14 no 87.5 14.5 4.310 29.807 25.497 14 6 yes 2.552 40 53
2 32 GLY QA 17 no 75.0 0.0 0.000 34.143 34.143 12 0 yes 3.903 40 48
2 37 VAL QG 22 yes 100.0 11.8 2.016 17.037 15.021 6 0 yes 3.067 24 25
2 45 GLN QB 21 no 87.5 0.0 0.000 3.151 3.151 8 0 yes 1.957 4 27
2 48 HIS QB 2 no 62.5 0.2 34.703 16464.768 16430.064 26 0 yes 33.592 159 176
2 49 GLY QA 4 no 50.0 0.3 49.417 14198.213 14148.796 24 6 yes 31.864 158 163
2 50 PHE QB 6 no 62.5 1.9 1.261 64.915 63.654 20 0 yes 5.381 64 81
2 52 SER QB 18 no 37.5 3.2 25.909 809.177 783.268 10 8 yes 15.457 80 80
2 56 HIS QB 5 yes 75.0 0.9 5.837 619.635 613.797 22 8 yes 13.800 106 123
2 59 TYR QB 26 no 87.5 1.0 48.745 4882.316 4833.571 6 6 yes 27.438 48 48
2 60 ARG QG 20 no 100.0 6.2 135.844 2201.848 2066.004 8 0 yes 36.125 40 40
2 64 ASP QB 12 no 100.0 17.5 7.702 44.035 36.333 14 0 yes 5.065 39 57
2 65 VAL QG 11 yes 75.0 28.5 15.945 55.870 39.924 16 0 yes 4.716 44 69
2 66 ASP QB 19 no 87.5 0.0 0.000 12.905 12.905 8 0 yes 2.644 18 32
2 68 LEU QD 16 no 50.0 2.2 0.598 27.402 26.804 12 0 yes 3.302 40 40
2 72 SER QB 7 no 87.5 16.5 8.805 53.519 44.715 20 6 yes 4.413 54 79
2 74 LEU QB 15 no 100.0 0.0 0.000 15.707 15.707 12 0 yes 2.593 24 48
2 74 LEU QD 9 no 100.0 46.5 28.665 61.657 32.992 18 0 yes 3.014 51 71
2 78 GLY QA 13 no 50.0 0.8 0.447 53.905 53.458 14 4 yes 5.013 45 51
2 80 LEU QB 27 no 100.0 0.0 0.000 1.957 1.957 4 0 yes 1.241 8 16
2 82 VAL QG 3 no 100.0 18.0 19.355 107.530 88.176 24 0 yes 5.005 80 103
stop_
save_
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