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 |
|
|
569023 |
2maw   |
19379 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2maw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 13.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.176
_Stereo_assign_list.Total_e_high_states 95.439
_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 8 TYR QD 12 no 70.0 88.2 6.527 7.402 0.875 4 0 yes 1.515 6 16
1 8 TYR QE 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 TYR QD 23 no 20.0 67.9 0.735 1.082 0.347 3 0 yes 1.372 1 8
1 9 TYR QE 13 yes 80.0 77.5 6.858 8.854 1.996 4 1 yes 2.905 8 8
1 11 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 LEU QB 6 no 100.0 100.0 2.004 2.004 0.000 6 0 no 0.000 0 0
1 13 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QD 49 no 10.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 17 CYS QB 32 no 25.0 100.0 0.042 0.042 0.000 2 0 no 0.000 0 0
1 18 VAL QG 1 no 100.0 100.0 1.080 1.080 0.000 13 0 no 0.001 0 0
1 19 LEU QB 22 no 100.0 100.0 0.700 0.700 0.000 3 0 no 0.000 0 0
1 25 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 VAL QG 2 no 100.0 100.0 6.037 6.037 0.000 10 2 no 0.000 0 0
1 28 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 PHE QD 31 no 70.0 51.7 1.624 3.143 1.520 2 0 yes 2.462 6 10
1 28 PHE QE 46 no 70.0 43.6 0.882 2.023 1.141 1 0 yes 2.332 6 6
1 29 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LEU QD 24 no 60.0 100.0 1.701 1.701 0.000 3 1 no 0.000 0 0
1 36 GLU QB 58 no 65.0 100.0 0.170 0.170 0.000 1 1 no 0.000 0 0
1 37 LYS QB 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 40 LEU QB 57 no 80.0 100.0 0.128 0.128 0.000 1 1 no 0.000 0 0
1 44 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 56 no 100.0 100.0 0.949 0.949 0.000 1 1 no 0.000 0 0
1 46 LEU QB 29 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 SER QB 44 no 10.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 48 LEU QD 55 no 45.0 100.0 0.255 0.255 0.000 1 1 no 0.000 0 0
1 50 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 PHE QD 43 no 50.0 99.3 0.073 0.074 0.000 1 0 no 0.099 0 0
1 52 MET QB 42 no 100.0 100.0 0.361 0.361 0.000 1 0 no 0.000 0 0
1 52 MET QG 54 yes 90.0 39.0 2.519 6.464 3.946 1 1 no 0.000 0 0
1 55 VAL QG 14 no 60.0 71.3 1.992 2.796 0.803 4 2 no 0.000 0 0
1 57 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 ILE QG 20 no 100.0 100.0 0.039 0.039 0.000 3 0 no 0.000 0 0
1 60 PRO QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ILE QG 8 no 70.0 100.0 0.297 0.297 0.000 5 1 no 0.000 0 0
1 72 TYR QD 27 yes 100.0 100.0 10.349 10.349 0.000 2 0 no 0.000 0 0
1 72 TYR QE 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PHE QD 26 no 65.0 46.4 2.295 4.941 2.646 2 0 yes 3.329 13 13
1 73 PHE QE 34 no 65.0 56.8 6.189 10.901 4.712 2 1 yes 3.104 26 26
1 77 MET QG 53 no 5.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 80 VAL QG 7 no 100.0 100.0 9.624 9.624 0.000 6 1 no 0.000 0 0
1 81 GLY QA 19 no 100.0 99.9 1.092 1.093 0.001 3 0 no 0.144 0 0
1 82 LEU QB 18 no 100.0 100.0 0.860 0.860 0.000 3 0 no 0.065 0 0
1 85 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 VAL QG 17 no 70.0 100.0 2.639 2.639 0.000 3 0 no 0.000 0 0
1 93 TYR QD 39 no 60.0 63.2 0.178 0.282 0.104 1 0 no 0.656 0 5
1 96 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 GLU QB 38 no 65.0 100.0 0.108 0.108 0.000 1 0 no 0.000 0 0
1 109 ASP QB 52 no 40.0 100.0 0.038 0.038 0.000 1 1 no 0.000 0 0
1 112 CYS QB 16 no 40.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 118 VAL QG 4 no 100.0 100.0 0.993 0.993 0.000 6 0 no 0.056 0 0
1 119 PHE QD 15 yes 95.0 98.3 4.918 5.003 0.084 3 0 yes 1.298 1 1
1 119 PHE QE 37 yes 100.0 100.0 2.106 2.106 0.000 1 0 no 0.000 0 0
1 127 ILE QG 9 no 100.0 100.0 0.839 0.839 0.000 4 0 no 0.000 0 0
1 130 SER QB 36 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 134 PHE QD 35 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 135 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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