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 |
|
|
529472 |
2lna   |
18156 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lna
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_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 0.105
_Stereo_assign_list.Total_e_high_states 90.952
_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 12 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ARG QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLU QB 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 17 GLU QG 65 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.242 0 0
1 18 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LYS QG 34 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.108 0 0
1 22 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 23 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 24 VAL QG 5 no 100.0 99.8 11.910 11.938 0.029 27 5 no 0.400 0 0
1 25 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 22 no 100.0 0.0 0.000 0.005 0.005 12 4 no 0.240 0 0
1 26 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 27 TYR QB 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 LEU QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 28 LEU QD 16 no 100.0 100.0 1.740 1.740 0.001 18 1 no 0.089 0 0
1 29 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 VAL QG 10 no 100.0 100.0 5.751 5.751 0.001 24 5 no 0.107 0 0
1 33 VAL QG 9 no 100.0 100.0 8.234 8.234 0.000 24 3 no 0.000 0 0
1 34 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.057 0 0
1 35 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LEU QD 8 no 100.0 100.0 4.449 4.449 0.000 26 7 no 0.039 0 0
1 37 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 6 no 100.0 100.0 8.130 8.132 0.002 26 5 no 0.144 0 0
1 39 VAL QG 1 no 100.0 99.9 12.396 12.409 0.014 34 2 no 0.303 0 0
1 40 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QD 69 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.303 0 0
1 41 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 VAL QG 2 no 100.0 100.0 5.713 5.714 0.001 33 5 no 0.062 0 0
1 45 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 VAL QG 7 no 100.0 100.0 11.579 11.579 0.000 26 6 no 0.000 0 0
1 48 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 52 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 20 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.096 0 0
1 56 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 VAL QG 15 no 100.0 99.9 2.917 2.920 0.003 19 1 no 0.130 0 0
1 63 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 VAL QG 4 no 100.0 100.0 2.625 2.626 0.001 28 2 no 0.128 0 0
1 68 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 24 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 73 ASN QB 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.110 0 0
1 73 ASN QD 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 74 LEU QB 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 74 LEU QD 3 no 100.0 98.9 1.184 1.196 0.013 30 9 no 0.189 0 0
1 77 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 LEU QD 18 no 95.0 100.0 2.851 2.851 0.001 14 4 no 0.082 0 0
1 78 GLN QE 19 no 65.0 98.9 0.342 0.346 0.004 13 4 no 0.218 0 0
1 78 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.093 0 0
1 79 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.099 0 0
1 81 LEU QD 11 no 100.0 99.9 0.861 0.862 0.000 22 2 no 0.084 0 0
1 85 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 86 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 VAL QG 14 no 100.0 99.9 2.447 2.448 0.002 20 5 no 0.183 0 0
1 90 PRO QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PRO QD 21 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.065 0 0
1 91 VAL QG 13 no 100.0 100.0 4.652 4.652 0.000 20 2 no 0.038 0 0
1 92 VAL QG 12 no 100.0 99.7 3.068 3.076 0.008 20 2 no 0.207 0 0
1 94 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ASP QB 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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