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 |
|
|
382300 |
1jfk   |
4271 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jfk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 77
_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 1
_Stereo_assign_list.Total_e_low_states 0.042
_Stereo_assign_list.Total_e_high_states 5.484
_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 5 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 42 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 8 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 31 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 15 GLY QA 30 no 100.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 17 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 TYR QB 27 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 22 VAL QG 2 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.000 0 0
1 25 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 30 ARG QB 25 no 100.0 100.0 0.034 0.034 0.000 4 0 no 0.000 0 0
1 30 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 33 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASN QB 74 no 100.0 100.0 0.548 0.548 0.000 2 0 no 0.000 0 0
1 35 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 36 GLN QB 3 no 100.0 99.9 0.709 0.710 0.001 5 0 no 0.026 0 0
1 36 GLN QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 24 no 100.0 100.0 0.277 0.277 0.000 4 0 no 0.000 0 0
1 38 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 PHE QB 19 no 100.0 99.5 0.064 0.065 0.000 4 0 no 0.017 0 0
1 43 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 ASP QB 71 no 100.0 95.2 0.213 0.224 0.011 2 0 no 0.103 0 0
1 50 ASN QB 18 no 100.0 95.1 0.376 0.395 0.019 4 0 no 0.139 0 0
1 51 GLY QA 17 no 100.0 85.0 0.008 0.010 0.001 4 0 no 0.098 0 0
1 52 GLU QB 35 no 100.0 100.0 1.285 1.285 0.000 3 0 no 0.010 0 0
1 54 ASP QB 16 no 100.0 100.0 0.185 0.185 0.000 4 0 no 0.005 0 0
1 55 GLN QB 70 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.054 0 0
1 56 ASN QB 15 no 100.0 100.0 0.225 0.225 0.000 4 0 no 0.000 0 0
1 58 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 14 no 100.0 100.0 1.292 1.292 0.000 4 0 no 0.000 0 0
1 64 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QG 34 no 100.0 100.0 0.041 0.041 0.000 3 0 no 0.000 0 0
1 69 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 LEU QB 64 no 100.0 100.0 0.073 0.073 0.000 2 0 no 0.000 0 0
1 72 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LEU QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 VAL QG 59 no 100.0 100.0 0.080 0.080 0.000 2 0 no 0.000 0 0
1 80 LEU QB 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ASP QB 57 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.086 0 0
1 89 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 11 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 PHE QB 10 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QB 9 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 HIS QB 8 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 MET QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QB 5 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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