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 |
|
|
377906 |
1ght   |
4269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ght
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_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 0.051
_Stereo_assign_list.Total_e_high_states 9.014
_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 1 MET QB 59 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 1 MET QG 73 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 2 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 4 PHE QB 33 no 100.0 100.0 0.169 0.169 0.000 12 4 no 0.000 0 0
1 5 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 6 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.000 0 0
1 8 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 26 16 no 0.000 0 0
1 10 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 SER QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 16 LEU QB 34 no 100.0 0.0 0.000 0.003 0.003 12 10 no 0.053 0 0
1 16 LEU QD 19 no 100.0 0.0 0.000 0.019 0.019 18 8 no 0.137 0 0
1 17 ASP QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 18 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 19 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.000 0 0
1 19 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 20 VAL QG 5 no 100.0 99.8 4.745 4.754 0.009 37 10 no 0.093 0 0
1 21 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QB 58 no 100.0 100.0 0.191 0.191 0.000 8 4 no 0.000 0 0
1 23 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 38 20 no 0.000 0 0
1 24 LYS QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 24 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 25 ASP QB 53 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.078 0 0
1 27 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 28 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 40 28 no 0.000 0 0
1 29 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 20 16 no 0.019 0 0
1 29 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ASN QB 49 no 100.0 79.8 0.009 0.012 0.002 9 0 no 0.049 0 0
1 31 ASN QD 96 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.037 0 0
1 32 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 32 ARG QD 29 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.048 0 0
1 32 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 33 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 34 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 36 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 37 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QD 28 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.053 0 0
1 40 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 42 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 37 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 45 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 45 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 48 LEU QB 74 no 100.0 100.0 0.021 0.021 0.000 5 0 no 0.000 0 0
1 48 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 32 20 no 0.000 0 0
1 49 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 51 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 51 LEU QD 1 no 100.0 100.0 0.011 0.011 0.000 56 14 no 0.000 0 0
1 52 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ARG QD 18 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 53 MET QB 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.050 0 0
1 53 MET QG 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 54 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QE 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 VAL QG 6 no 100.0 0.0 0.000 0.000 0.000 36 16 no 0.000 0 0
1 56 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 56 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 ASP QB 13 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 60 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 30 20 no 0.000 0 0
1 61 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 LEU QB 63 no 100.0 100.0 0.275 0.275 0.000 6 0 no 0.000 0 0
1 62 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 30 16 no 0.000 0 0
1 63 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 66 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 18 12 no 0.000 0 0
1 69 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 26 12 no 0.000 0 0
1 75 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 MET QB 44 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 76 MET QG 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 77 ILE QG 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 78 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 LEU QB 62 no 100.0 100.0 0.020 0.020 0.000 6 0 no 0.000 0 0
1 79 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.000 0 0
1 80 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 GLU QB 30 no 100.0 100.0 3.521 3.521 0.000 12 0 no 0.000 0 0
1 82 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 83 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 84 ASP QB 31 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.035 0 0
1 86 GLN QB 54 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.041 0 0
1 86 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 VAL QG 2 no 100.0 0.0 0.000 0.000 0.000 42 24 no 0.000 0 0
1 90 ILE QG 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 91 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 91 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.016 0 0
1 92 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ILE QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 103 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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