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 |
|
|
626037 |
5n9v   |
34106 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5n9v
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 75
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 18.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 54.551
_Stereo_assign_list.Total_e_high_states 133.500
_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 3 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 40 no 0.0 0.0 0.000 0.010 0.010 6 2 no 0.210 0 0
1 4 GLN QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 6 SER QB 3 no 100.0 80.2 2.153 2.684 0.532 19 1 yes 1.931 3 5
1 7 ILE QG 9 no 100.0 94.8 3.041 3.209 0.168 14 3 no 0.785 0 4
1 8 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 19 no 100.0 99.7 3.430 3.440 0.011 12 5 no 0.447 0 0
1 9 PHE QB 14 no 100.0 100.0 1.932 1.932 0.000 12 0 no 0.034 0 0
1 10 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 12 GLY QA 52 no 100.0 100.0 0.764 0.764 0.000 3 2 no 0.005 0 0
1 13 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 14 LYS QB 32 no 100.0 88.7 6.699 7.555 0.857 8 2 yes 2.153 1 20
1 14 LYS QG 7 no 100.0 99.4 1.418 1.427 0.009 14 2 no 0.347 0 0
1 15 LEU QB 22 no 100.0 99.6 0.569 0.572 0.003 11 4 no 0.093 0 0
1 15 LEU QD 6 no 95.0 61.3 3.817 6.226 2.408 16 6 yes 3.701 9 24
1 16 LYS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PHE QB 38 no 100.0 89.6 1.405 1.568 0.163 6 1 no 0.604 0 1
1 18 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 VAL QG 1 yes 100.0 69.8 10.495 15.044 4.549 20 4 yes 1.991 25 73
1 20 GLN QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.100 0 0
1 21 PRO QB 69 no 100.0 0.0 0.000 16.670 16.670 2 0 yes 4.810 36 38
1 23 HIS QB 5 no 100.0 67.9 7.025 10.343 3.318 18 7 yes 0.810 0 18
1 24 LYS QB 2 no 100.0 28.0 5.870 20.943 15.073 20 5 yes 3.440 91 120
1 25 ILE QG 15 no 100.0 93.3 7.752 8.304 0.552 12 1 yes 0.943 0 16
1 26 LEU QB 24 no 100.0 0.0 0.000 0.347 0.347 10 4 yes 0.995 0 12
1 27 ASP QB 39 no 100.0 0.0 0.000 0.353 0.353 6 2 no 0.858 0 5
1 28 ILE QG 23 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.318 0 0
1 29 LYS QB 18 no 100.0 98.8 2.045 2.068 0.024 12 4 no 0.048 0 0
1 30 GLU QB 29 no 45.0 94.7 0.094 0.099 0.005 8 0 no 0.314 0 0
1 31 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 MET QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ILE QG 16 no 100.0 99.4 0.754 0.759 0.004 12 2 no 0.260 0 0
1 33 PHE QB 8 no 100.0 95.8 2.423 2.531 0.107 14 3 no 0.355 0 0
1 34 LYS QB 42 no 100.0 97.8 0.562 0.575 0.013 5 0 no 0.361 0 0
1 34 LYS QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QG 46 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.260 0 0
1 35 LYS QD 50 no 0.0 0.0 0.000 1.586 1.586 4 2 yes 1.333 1 8
1 35 LYS QE 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QB 66 no 100.0 0.0 0.000 0.023 0.023 2 0 no 0.642 0 1
1 39 ASN QB 20 no 100.0 98.0 1.912 1.951 0.040 11 0 no 0.712 0 1
1 40 VAL QG 17 no 0.0 0.0 0.000 1.066 1.066 12 4 yes 1.233 9 21
1 41 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 41 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 42 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLN QE 4 no 100.0 95.8 0.411 0.429 0.018 19 7 no 0.537 0 1
1 45 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 46 LYS QB 13 no 100.0 95.9 4.060 4.235 0.175 13 4 no 0.667 0 3
1 46 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 46 LYS QG 36 no 0.0 0.0 0.000 0.337 0.337 6 0 yes 1.597 2 5
1 47 PHE QB 62 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.155 0 0
1 49 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 52 MET QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QG 35 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.082 0 0
1 53 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 54 ASN QB 41 no 0.0 0.0 0.000 0.344 0.344 6 4 no 0.000 0 0
1 55 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QB 11 no 100.0 99.9 2.067 2.069 0.001 13 0 no 0.116 0 0
1 56 LYS QG 28 no 100.0 76.0 0.617 0.812 0.195 8 0 no 0.669 0 2
1 58 LEU QB 31 no 100.0 0.0 0.000 0.126 0.126 8 2 no 0.700 0 1
1 58 LEU QD 21 no 100.0 96.8 1.304 1.347 0.043 11 4 no 0.440 0 0
1 59 SER QB 27 no 60.0 43.6 0.472 1.083 0.610 8 0 yes 2.326 7 12
1 60 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 TYR QB 25 no 100.0 100.0 0.259 0.259 0.000 9 1 no 0.000 0 0
1 64 ILE QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.241 0 0
1 65 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.084 0 0
1 69 GLU QG 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0
1 72 LEU QB 12 no 100.0 98.7 2.073 2.100 0.027 13 3 no 0.425 0 0
1 72 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 73 HIS QB 10 no 60.0 40.0 3.179 7.937 4.758 14 5 yes 3.426 18 21
1 74 LEU QB 26 no 85.0 100.0 0.347 0.347 0.000 8 0 no 0.000 0 0
1 75 GLU QB 34 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
stop_
save_
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