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 |
|
|
451160 |
2roa   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2roa
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_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 0.906
_Stereo_assign_list.Total_e_high_states 10.109
_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 ILE QG 34 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.411 0 0
1 4 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 GLN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 12 PHE QB 36 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.264 0 0
1 13 LYS QB 32 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.458 0 0
1 13 LYS QD 18 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.322 0 0
1 13 LYS QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QB 9 yes 100.0 100.0 0.260 0.260 0.000 9 0 no 0.000 0 0
1 14 GLU QG 19 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.110 0 0
1 16 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 LEU QB 2 no 100.0 84.6 0.655 0.774 0.119 15 4 no 0.347 0 0
1 18 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 PHE QB 7 no 95.0 90.1 0.485 0.538 0.053 10 3 no 0.278 0 0
1 20 ASP QB 4 no 90.0 43.6 0.033 0.075 0.043 12 1 no 0.386 0 0
1 21 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 21 LYS QG 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 22 ASP QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ILE QG 21 no 5.0 7.0 0.003 0.042 0.039 5 1 no 0.278 0 0
1 29 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 62 no 100.0 0.0 0.000 0.064 0.064 2 0 no 0.440 0 0
1 31 GLU QB 10 no 80.0 64.2 0.009 0.014 0.005 8 0 no 0.138 0 0
1 32 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 32 LEU QD 27 no 100.0 0.0 0.000 0.074 0.074 4 0 no 0.436 0 0
1 35 VAL QG 1 no 100.0 100.0 5.390 5.391 0.001 18 4 no 0.092 0 0
1 36 ILE QG 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.258 0 0
1 37 ARG QD 25 no 0.0 0.0 0.000 0.056 0.056 4 0 no 0.421 0 0
1 37 ARG QG 61 no 0.0 0.0 0.000 0.039 0.039 2 0 no 0.472 0 0
1 38 SER QB 16 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.138 0 0
1 39 LEU QB 6 no 75.0 78.0 0.266 0.341 0.075 10 3 no 0.384 0 0
1 39 LEU QD 5 no 80.0 99.3 0.645 0.650 0.005 11 4 no 0.201 0 0
1 43 PRO QB 60 no 95.0 80.5 0.024 0.030 0.006 2 0 no 0.263 0 0
1 43 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 58 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.188 0 0
1 45 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 GLU QB 15 no 80.0 90.1 0.263 0.292 0.029 6 0 no 0.549 0 1
1 48 LEU QB 20 no 95.0 85.9 0.082 0.095 0.013 5 0 no 0.402 0 0
1 50 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 51 MET QG 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 54 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 VAL QG 11 no 100.0 0.0 0.000 0.062 0.062 8 2 no 0.683 0 2
1 56 ASP QB 3 no 85.0 61.4 0.086 0.141 0.054 14 2 no 0.683 0 2
1 58 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ILE QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 GLU QG 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.066 0 0
1 68 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QB 12 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 LEU QD 8 no 95.0 99.2 1.003 1.012 0.008 10 8 no 0.264 0 0
1 70 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 14 no 100.0 0.0 0.000 0.039 0.039 6 0 no 0.265 0 0
1 71 LEU QD 13 no 100.0 0.0 0.000 0.040 0.040 6 0 no 0.341 0 0
1 72 MET QB 44 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.208 0 0
1 74 LYS QD 43 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.380 0 0
1 74 LYS QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 77 LYS QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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