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 |
|
|
606202 |
5l3l   |
34000 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5l3l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 68
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.120
_Stereo_assign_list.Total_e_high_states 38.619
_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 2 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 3 ARG QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 4 PRO QB 58 no 100.0 100.0 0.438 0.438 0.000 3 0 no 0.027 0 0
1 4 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.038 0 0
1 6 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LEU QB 10 no 100.0 97.2 0.465 0.478 0.013 14 4 no 0.324 0 0
1 8 LEU QD 5 no 0.0 0.0 0.000 0.004 0.004 20 4 no 0.121 0 0
1 9 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 11 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.043 0 0
1 12 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 12 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 13 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 13 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.056 0 0
1 14 VAL QG 9 no 95.0 0.0 0.000 0.001 0.001 14 4 no 0.056 0 0
1 15 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 LEU QD 3 no 0.0 0.0 0.000 0.002 0.002 22 8 no 0.101 0 0
1 18 GLN QB 13 no 100.0 0.0 0.000 0.012 0.012 12 4 no 0.007 0 0
1 18 GLN QE 17 yes 100.0 100.0 2.016 2.017 0.001 10 4 no 0.104 0 0
1 18 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 19 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 VAL QG 4 no 10.0 0.0 0.000 0.005 0.005 20 2 no 0.157 0 0
1 21 CYS QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 24 ARG QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 25 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 PHE QB 14 no 100.0 100.0 2.573 2.574 0.000 11 1 no 0.062 0 0
1 27 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 29 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 30 ARG QD 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 31 PRO QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 33 SER QB 33 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.080 0 0
1 34 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 35 VAL QG 6 no 100.0 99.5 3.917 3.937 0.019 18 2 no 0.418 0 0
1 36 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 37 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 38 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 40 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.049 0 0
1 42 ILE QG 11 no 100.0 100.0 0.567 0.568 0.000 13 0 no 0.055 0 0
1 43 VAL QG 15 no 95.0 0.0 0.000 0.004 0.004 10 0 no 0.124 0 0
1 44 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLU QG 8 no 100.0 99.9 2.128 2.131 0.003 14 0 no 0.115 0 0
1 45 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 45 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 CYS QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 CYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 48 PHE QB 19 no 100.0 99.3 1.849 1.861 0.013 9 0 no 0.249 0 0
1 49 ARG QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 ARG QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 51 CYS QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.112 0 0
1 52 ASP QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 53 LEU QB 40 no 100.0 100.0 0.907 0.907 0.000 6 2 no 0.007 0 0
1 53 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 55 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QB 2 no 100.0 100.0 3.165 3.167 0.001 22 6 no 0.110 0 0
1 56 LEU QD 1 no 100.0 99.8 19.649 19.679 0.030 43 9 no 0.401 0 0
1 57 GLU QB 12 no 100.0 99.8 0.824 0.826 0.002 12 0 no 0.081 0 0
1 57 GLU QG 27 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.064 0 0
1 59 TYR QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 PRO QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.045 0 0
1 63 PRO QD 26 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 63 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
stop_
save_
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