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 |
|
|
617587 |
5vo7   |
30290 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vo7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 0.010
_Stereo_assign_list.Total_e_high_states 74.938
_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 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 8 VAL QG 22 no 100.0 100.0 3.380 3.380 0.000 6 0 no 0.000 0 0
1 10 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 12 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.052 0 0
1 15 PHE QB 16 no 100.0 100.0 0.454 0.454 0.000 7 0 no 0.000 0 0
1 19 VAL QG 1 no 100.0 100.0 24.406 24.406 0.000 35 7 no 0.026 0 0
1 20 LEU QB 6 no 100.0 99.9 1.751 1.753 0.002 13 4 no 0.050 0 0
1 20 LEU QD 3 no 100.0 100.0 1.600 1.601 0.000 19 5 no 0.024 0 0
1 24 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 27 LEU QB 27 no 100.0 100.0 0.821 0.821 0.000 5 0 no 0.000 0 0
1 28 VAL QG 2 no 100.0 100.0 8.392 8.392 0.000 24 3 no 0.018 0 0
1 29 ASP QB 62 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 31 TRP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 34 TRP QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 CYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 38 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 VAL QG 12 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.048 0 0
1 43 PRO QD 26 no 100.0 100.0 1.060 1.060 0.000 5 0 no 0.007 0 0
1 43 PRO QG 47 no 100.0 100.0 1.245 1.245 0.000 3 0 no 0.000 0 0
1 44 VAL QG 4 no 100.0 100.0 3.913 3.913 0.000 17 0 no 0.043 0 0
1 45 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 15 no 100.0 100.0 2.941 2.941 0.000 7 0 no 0.000 0 0
1 51 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 52 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLY QA 40 no 100.0 100.0 0.420 0.420 0.000 4 0 no 0.007 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 55 GLN QE 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 56 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 58 VAL QG 20 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.177 0 0
1 60 LYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ILE QG 38 no 100.0 100.0 1.811 1.811 0.000 4 0 no 0.000 0 0
1 62 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 63 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.019 0 0
1 64 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 71 ARG QB 19 no 100.0 100.0 0.537 0.537 0.000 6 0 no 0.025 0 0
1 72 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 11 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.055 0 0
1 79 PRO QB 25 no 100.0 100.0 1.743 1.743 0.000 5 0 no 0.046 0 0
1 79 PRO QG 53 no 100.0 100.0 0.979 0.979 0.000 2 0 no 0.000 0 0
1 81 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 7 no 100.0 100.0 1.893 1.894 0.000 11 2 no 0.034 0 0
1 83 LEU QD 28 no 100.0 100.0 2.361 2.361 0.000 5 2 no 0.012 0 0
1 84 PHE QB 13 no 100.0 100.0 2.362 2.362 0.000 8 1 no 0.038 0 0
1 85 LYS QB 8 no 100.0 100.0 0.701 0.701 0.000 11 3 no 0.003 0 0
1 86 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 87 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 89 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 90 VAL QG 5 no 100.0 100.0 4.991 4.991 0.000 14 3 no 0.023 0 0
1 92 ARG QB 18 no 100.0 100.0 0.910 0.910 0.000 6 0 no 0.002 0 0
1 95 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 98 GLY QA 24 no 100.0 100.0 0.438 0.438 0.000 5 0 no 0.000 0 0
1 102 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QB 23 no 100.0 100.0 0.403 0.403 0.000 6 2 no 0.015 0 0
1 103 LEU QD 14 no 100.0 100.0 4.164 4.165 0.000 8 2 no 0.034 0 0
1 104 ARG QB 30 no 100.0 100.0 1.250 1.250 0.000 4 0 no 0.002 0 0
1 106 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
stop_
save_
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