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 |
|
|
502671 |
2rra   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rra
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.376
_Stereo_assign_list.Total_e_high_states 11.267
_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 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.056 0 0
1 13 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 14 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 17 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 5 no 75.0 100.0 0.021 0.021 0.000 20 0 no 0.000 0 0
1 19 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 VAL QG 6 no 100.0 100.0 0.549 0.549 0.000 20 4 no 0.000 0 0
1 23 LEU QB 15 no 100.0 100.0 0.166 0.166 0.000 14 7 no 0.000 0 0
1 23 LEU QD 9 no 100.0 100.0 0.512 0.512 0.000 19 5 no 0.000 0 0
1 25 LEU QD 12 no 100.0 100.0 1.738 1.738 0.000 16 4 no 0.000 0 0
1 26 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 19 no 100.0 100.0 0.705 0.705 0.000 12 3 no 0.000 0 0
1 29 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 30 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 ARG QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 32 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 15 8 no 0.000 0 0
1 32 LEU QD 10 no 80.0 100.0 0.012 0.012 0.000 19 7 no 0.000 0 0
1 33 ARG QD 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 34 GLU QB 40 no 100.0 100.0 0.675 0.675 0.000 7 2 no 0.000 0 0
1 34 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 VAL QG 8 no 100.0 100.0 0.938 0.938 0.000 19 3 no 0.000 0 0
1 36 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 37 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 TYR QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 TYR QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 TYR QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 41 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 41 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 VAL QG 2 no 100.0 100.0 0.930 0.930 0.000 30 13 no 0.000 0 0
1 46 SER QB 46 no 35.0 100.0 0.115 0.115 0.000 6 0 no 0.000 0 0
1 47 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 VAL QG 1 no 100.0 67.9 0.527 0.776 0.249 30 5 yes 0.578 0 15
1 49 TYR QB 26 no 100.0 100.0 1.173 1.173 0.000 9 0 no 0.000 0 0
1 50 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 70 no 100.0 100.0 0.292 0.292 0.000 4 0 no 0.000 0 0
1 52 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 SER QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ARG QB 78 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ARG QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 SER QB 24 no 20.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 57 ARG QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 ARG QD 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 GLY QA 41 no 85.0 100.0 0.019 0.019 0.000 7 6 no 0.000 0 0
1 59 PHE QB 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 22 7 no 0.000 0 0
1 63 TYR QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QE 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 67 VAL QG 11 no 90.0 100.0 0.112 0.112 0.000 17 2 no 0.000 0 0
1 68 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QG 16 no 90.0 100.0 0.019 0.019 0.000 13 0 no 0.000 0 0
1 74 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 75 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 78 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 79 GLY QA 20 no 90.0 100.0 0.928 0.928 0.000 12 7 no 0.000 0 0
1 80 MET QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 MET QG 7 no 100.0 0.0 0.000 0.000 0.000 19 3 no 0.000 0 0
1 81 GLU QB 60 no 10.0 100.0 0.012 0.012 0.000 5 0 no 0.000 0 0
1 81 GLU QG 21 no 10.0 100.0 0.005 0.005 0.000 11 0 no 0.000 0 0
1 82 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QD 13 no 5.0 100.0 0.000 0.000 0.000 15 5 no 0.000 0 0
1 83 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ARG QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QB 52 no 95.0 100.0 0.500 0.500 0.000 6 1 no 0.000 0 0
1 86 ARG QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 88 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 ARG QD 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 88 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 VAL QG 3 no 100.0 100.0 0.944 0.944 0.000 25 5 no 0.000 0 0
1 90 ASP QB 62 no 0.0 0.0 0.000 0.086 0.086 4 0 no 0.349 0 0
1 91 PHE QB 85 no 100.0 0.0 0.000 0.041 0.041 2 0 no 0.415 0 0
1 92 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
2 3 A Q5' 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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