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 |
|
|
463544 |
2yr3   |
11236 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yr3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_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 0.003
_Stereo_assign_list.Total_e_high_states 214.290
_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 8 MET QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLU QB 31 no 100.0 100.0 2.888 2.888 0.000 12 4 no 0.005 0 0
1 9 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.002 0 0
1 10 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 12 PRO QB 20 no 100.0 100.0 0.517 0.517 0.000 15 5 no 0.026 0 0
1 12 PRO QD 7 no 100.0 100.0 0.825 0.826 0.000 24 10 no 0.017 0 0
1 12 PRO QG 8 no 100.0 100.0 1.510 1.510 0.000 21 9 no 0.004 0 0
1 13 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PHE QB 42 no 100.0 100.0 3.169 3.169 0.000 10 3 no 0.004 0 0
1 15 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 VAL QG 10 no 100.0 100.0 23.442 23.442 0.000 19 4 no 0.011 0 0
1 18 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 LEU QD 1 no 100.0 100.0 38.421 38.421 0.000 42 11 no 0.005 0 0
1 19 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 23 VAL QG 5 no 100.0 100.0 8.298 8.298 0.000 33 6 no 0.008 0 0
1 24 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.013 0 0
1 27 GLN QB 12 no 100.0 100.0 0.791 0.791 0.000 18 4 no 0.019 0 0
1 27 GLN QG 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.072 0 0
1 28 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 31 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 32 GLN QB 35 no 100.0 100.0 0.655 0.655 0.000 11 3 no 0.001 0 0
1 32 GLN QE 55 no 100.0 100.0 1.636 1.636 0.000 7 5 no 0.000 0 0
1 32 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 CYS QB 19 no 100.0 100.0 1.067 1.067 0.000 15 3 no 0.004 0 0
1 35 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 79 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.099 0 0
1 37 GLY QA 14 no 100.0 100.0 2.641 2.643 0.001 18 7 no 0.099 0 0
1 39 PRO QB 60 no 100.0 100.0 0.347 0.347 0.000 6 0 no 0.000 0 0
1 39 PRO QD 21 no 100.0 100.0 2.311 2.311 0.000 15 8 no 0.002 0 0
1 39 PRO QG 89 no 100.0 100.0 1.287 1.287 0.000 2 1 no 0.007 0 0
1 40 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.036 0 0
1 41 PRO QB 11 no 100.0 100.0 1.645 1.645 0.000 18 4 no 0.002 0 0
1 41 PRO QD 16 no 100.0 100.0 2.536 2.537 0.000 17 5 no 0.036 0 0
1 41 PRO QG 34 no 100.0 100.0 2.724 2.724 0.000 11 3 no 0.009 0 0
1 42 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 ILE QG 30 no 100.0 100.0 1.977 1.977 0.000 12 2 no 0.004 0 0
1 45 TRP QB 24 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 46 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 46 LEU QD 52 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.015 0 0
1 47 LEU QD 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 48 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 50 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.012 0 0
1 50 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 51 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QD 36 no 100.0 100.0 0.761 0.761 0.000 11 4 no 0.000 0 0
1 52 ILE QG 27 no 100.0 100.0 1.966 1.966 0.000 12 0 no 0.000 0 0
1 53 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.012 0 0
1 59 CYS QB 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 62 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QG 17 no 100.0 100.0 0.296 0.296 0.000 16 2 no 0.000 0 0
1 66 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 66 LEU QD 4 no 100.0 100.0 18.579 18.579 0.000 38 8 no 0.012 0 0
1 68 ILE QG 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 69 GLN QB 44 no 100.0 100.0 1.896 1.896 0.000 9 2 no 0.000 0 0
1 70 ASP QB 47 no 100.0 100.0 0.509 0.509 0.000 8 2 no 0.000 0 0
1 72 LEU QB 9 no 100.0 100.0 1.656 1.656 0.000 21 12 no 0.000 0 0
1 72 LEU QD 15 no 100.0 100.0 19.217 19.217 0.000 18 11 no 0.004 0 0
1 73 PRO QB 81 no 100.0 100.0 1.007 1.007 0.000 3 1 no 0.000 0 0
1 73 PRO QD 33 no 100.0 100.0 0.703 0.703 0.000 12 7 no 0.004 0 0
1 73 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.002 0 0
1 75 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.020 0 0
1 79 TYR QB 69 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 81 CYS QB 26 no 100.0 100.0 1.044 1.044 0.000 13 2 no 0.002 0 0
1 82 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 82 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 84 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QB 41 no 100.0 100.0 2.251 2.251 0.000 10 3 no 0.005 0 0
1 85 ASN QD 6 no 100.0 100.0 3.299 3.299 0.000 26 12 no 0.010 0 0
1 87 LEU QB 22 no 100.0 100.0 0.756 0.756 0.000 14 2 no 0.017 0 0
1 87 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 88 GLY QA 50 no 100.0 100.0 1.620 1.620 0.000 8 3 no 0.026 0 0
1 89 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLN QE 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 90 VAL QG 2 no 100.0 100.0 14.064 14.064 0.000 41 11 no 0.008 0 0
1 92 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 TRP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.020 0 0
1 98 VAL QG 3 no 100.0 100.0 45.973 45.973 0.000 38 5 no 0.003 0 0
1 99 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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