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 |
|
|
502633 |
2rrb   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rrb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.000
_Stereo_assign_list.Total_e_high_states 6.297
_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 9 PRO QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASN QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 15 LEU QD 4 no 25.0 100.0 0.004 0.004 0.000 24 6 no 0.000 0 0
1 16 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 8 no 100.0 100.0 1.337 1.337 0.000 19 2 no 0.000 0 0
1 18 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LEU QB 18 no 100.0 100.0 0.293 0.293 0.000 12 6 no 0.000 0 0
1 20 LEU QD 7 no 90.0 100.0 0.048 0.048 0.000 20 4 no 0.000 0 0
1 22 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 26 GLU QG 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 27 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 LEU QB 9 no 5.0 100.0 0.000 0.000 0.000 17 8 no 0.000 0 0
1 29 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 30 ARG QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 GLU QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 10 no 95.0 100.0 0.022 0.022 0.000 16 1 no 0.000 0 0
1 33 PHE QB 12 no 25.0 100.0 0.003 0.003 0.000 15 2 no 0.000 0 0
1 34 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 TYR QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 TYR QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TYR QE 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 PRO QG 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 39 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASP QB 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 42 VAL QG 2 no 55.0 100.0 0.086 0.086 0.000 30 10 no 0.000 0 0
1 43 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 6 no 100.0 100.0 0.865 0.865 0.000 22 2 no 0.000 0 0
1 46 TYR QB 21 no 100.0 100.0 0.267 0.267 0.000 8 0 no 0.000 0 0
1 47 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 55 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 26 9 no 0.000 0 0
1 60 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 VAL QG 5 no 85.0 100.0 1.028 1.028 0.000 23 2 no 0.041 0 0
1 65 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 77 MET QB 28 no 95.0 100.0 0.034 0.034 0.000 6 0 no 0.000 0 0
1 77 MET QG 14 no 100.0 100.0 0.975 0.975 0.000 14 5 no 0.000 0 0
1 78 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 LEU QB 16 no 100.0 100.0 0.478 0.478 0.000 13 6 no 0.000 0 0
1 79 LEU QD 15 no 100.0 100.0 0.235 0.235 0.000 13 5 no 0.000 0 0
1 80 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 15 5 no 0.036 0 0
1 85 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 1 no 100.0 100.0 0.623 0.623 0.000 30 7 no 0.000 0 0
1 87 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 PHE QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 SER QB 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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