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 |
|
|
500950 |
2rre   |
11250 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rre
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 52
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.004
_Stereo_assign_list.Total_e_high_states 141.473
_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 11 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 17 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 4 no 100.0 100.0 13.245 13.245 0.000 34 14 no 0.021 0 0
1 18 LYS QB 9 no 100.0 100.0 2.266 2.266 0.000 18 4 no 0.011 0 0
1 18 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LYS QG 8 no 100.0 100.0 2.207 2.207 0.000 19 5 no 0.005 0 0
1 19 GLN QG 21 no 100.0 100.0 3.739 3.739 0.000 9 1 no 0.010 0 0
1 20 ARG QB 14 no 100.0 100.0 4.411 4.412 0.000 13 2 no 0.027 0 0
1 21 VAL QG 1 no 100.0 100.0 42.222 42.223 0.001 51 25 no 0.035 0 0
1 22 ILE QG 18 no 100.0 100.0 3.960 3.960 0.000 10 1 no 0.014 0 0
1 23 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 10 no 100.0 100.0 4.117 4.117 0.000 16 9 no 0.007 0 0
1 25 LEU QB 19 no 100.0 100.0 2.302 2.302 0.000 10 2 no 0.003 0 0
1 25 LEU QD 5 no 100.0 100.0 7.975 7.977 0.001 24 5 no 0.043 0 0
1 28 ASN QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 30 CYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 31 GLY QA 36 no 100.0 100.0 1.602 1.602 0.000 3 2 no 0.005 0 0
1 33 TYR QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 34 VAL QG 16 no 0.0 0.0 0.000 0.000 0.000 12 6 no 0.013 0 0
1 35 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 37 GLY QA 25 no 100.0 100.0 0.193 0.193 0.000 6 0 no 0.000 0 0
1 38 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 39 LEU QD 11 no 0.0 0.0 0.000 0.000 0.000 16 12 no 0.013 0 0
1 42 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
1 43 LEU QB 6 no 100.0 100.0 1.841 1.841 0.000 21 11 no 0.010 0 0
1 43 LEU QD 2 no 100.0 100.0 14.861 14.861 0.000 50 24 no 0.014 0 0
1 44 GLN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 46 LEU QD 15 no 100.0 100.0 0.196 0.196 0.000 12 5 no 0.000 0 0
1 47 TYR QB 12 no 100.0 100.0 6.336 6.336 0.000 14 3 no 0.007 0 0
1 50 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.001 0 0
1 52 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 55 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 17 no 100.0 100.0 1.487 1.487 0.000 10 0 no 0.006 0 0
1 61 ILE QG 28 no 100.0 100.0 1.943 1.943 0.000 4 0 no 0.000 0 0
1 62 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.014 0 0
1 64 GLU QB 20 no 100.0 100.0 0.939 0.939 0.000 9 0 no 0.001 0 0
1 64 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 66 VAL QG 3 no 100.0 100.0 23.044 23.045 0.001 44 11 no 0.032 0 0
1 67 PHE QB 13 no 100.0 100.0 2.582 2.582 0.000 13 2 no 0.011 0 0
1 71 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 73 GLU QB 23 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
stop_
save_
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