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 |
|
|
461853 |
2e7h   |
11227 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e7h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 95
_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 0.001
_Stereo_assign_list.Total_e_high_states 139.763
_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 7 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QB 34 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 8 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 9 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 9 PRO QD 18 no 100.0 100.0 0.532 0.532 0.000 13 6 no 0.003 0 0
1 9 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 VAL QG 10 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.001 0 0
1 13 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 15 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 18 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 20 SER QB 77 no 100.0 100.0 1.418 1.418 0.000 3 2 no 0.000 0 0
1 21 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 24 LEU QB 8 no 100.0 100.0 2.481 2.481 0.000 19 12 no 0.000 0 0
1 24 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.017 0 0
1 26 LEU QB 9 no 100.0 100.0 2.431 2.431 0.000 18 3 no 0.000 0 0
1 26 LEU QD 1 no 100.0 100.0 26.011 26.011 0.000 34 13 no 0.003 0 0
1 28 TRP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 30 VAL QG 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 31 PRO QB 42 no 100.0 100.0 5.007 5.007 0.000 8 3 no 0.004 0 0
1 31 PRO QD 24 no 100.0 100.0 1.162 1.162 0.000 12 5 no 0.002 0 0
1 31 PRO QG 31 no 100.0 100.0 0.315 0.315 0.000 10 2 no 0.004 0 0
1 32 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 34 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 2 no 100.0 100.0 12.984 12.984 0.000 31 10 no 0.003 0 0
1 39 LEU QD 20 no 100.0 100.0 2.359 2.359 0.000 12 0 no 0.001 0 0
1 40 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.001 0 0
1 41 TYR QD 27 no 100.0 100.0 2.846 2.846 0.000 11 0 no 0.000 0 0
1 42 GLU QB 19 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 43 VAL QG 3 no 100.0 100.0 38.959 38.959 0.000 30 7 no 0.005 0 0
1 44 LYS QB 11 no 100.0 100.0 2.235 2.235 0.000 17 0 no 0.000 0 0
1 44 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 LYS QE 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.001 0 0
1 44 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 TYR QB 13 no 100.0 100.0 0.684 0.684 0.000 17 8 no 0.001 0 0
1 46 HIS QB 17 no 100.0 100.0 0.840 0.840 0.000 13 4 no 0.001 0 0
1 47 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 47 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 LYS QB 22 no 100.0 100.0 1.864 1.864 0.000 12 2 no 0.006 0 0
1 49 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 51 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 PRO QD 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 54 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.001 0 0
1 57 ARG QB 26 no 100.0 100.0 0.536 0.536 0.000 11 0 no 0.000 0 0
1 57 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 58 PHE QB 48 no 100.0 100.0 1.457 1.457 0.000 6 0 no 0.001 0 0
1 59 LEU QD 5 no 100.0 100.0 6.021 6.021 0.000 22 3 no 0.003 0 0
1 60 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 62 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 64 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 64 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ARG QB 45 no 100.0 100.0 0.508 0.508 0.000 7 0 no 0.000 0 0
1 67 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 67 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 68 LEU QB 6 no 100.0 100.0 2.195 2.195 0.000 21 11 no 0.000 0 0
1 68 LEU QD 4 no 100.0 100.0 16.543 16.543 0.000 30 15 no 0.000 0 0
1 69 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 LEU QB 12 no 100.0 100.0 3.590 3.590 0.000 17 4 no 0.001 0 0
1 71 LEU QD 16 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 72 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 72 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 32 no 100.0 100.0 2.904 2.904 0.000 10 4 no 0.000 0 0
1 78 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.002 0 0
1 79 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 80 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 82 ARG QB 35 no 100.0 100.0 0.973 0.973 0.000 9 0 no 0.000 0 0
1 82 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 82 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 85 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 88 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 TYR QB 40 no 100.0 100.0 1.184 1.184 0.000 8 2 no 0.000 0 0
1 90 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PRO QG 76 no 100.0 100.0 1.723 1.723 0.000 3 0 no 0.002 0 0
1 92 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 GLU QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.072 0 0
1 96 HIS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 98 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 102 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
stop_
save_
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