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 |
|
|
526011 |
2ldr   |
17680 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ldr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_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 0.002
_Stereo_assign_list.Total_e_high_states 69.067
_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 2 PRO QG 97 no 100.0 100.0 0.280 0.280 0.000 1 0 no 0.000 0 0
1 7 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 9 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 10 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 11 VAL QG 1 no 100.0 100.0 17.468 17.468 0.000 35 11 no 0.002 0 0
1 13 GLN QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 GLN QB 16 no 100.0 100.0 0.929 0.929 0.000 12 2 no 0.001 0 0
1 15 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLN QG 9 no 100.0 100.0 0.456 0.456 0.000 16 4 no 0.028 0 0
1 17 GLU QB 51 no 100.0 100.0 0.950 0.950 0.000 6 0 no 0.003 0 0
1 17 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 18 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.010 0 0
1 20 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 21 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 26 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 GLN QE 4 no 100.0 100.0 1.618 1.618 0.000 20 6 no 0.003 0 0
1 27 GLN QG 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 28 LEU QB 15 no 100.0 100.0 2.362 2.362 0.000 13 6 no 0.000 0 0
1 28 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.007 0 0
1 29 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 30 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 30 LYS QE 84 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 30 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 31 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 34 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 34 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 36 ASP QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 LYS QB 19 no 100.0 100.0 0.548 0.548 0.000 11 2 no 0.000 0 0
1 37 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 37 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 37 LYS QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 100.0 13.053 13.053 0.000 23 3 no 0.008 0 0
1 40 LYS QB 13 no 100.0 100.0 1.384 1.384 0.000 13 0 no 0.005 0 0
1 40 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.003 0 0
1 41 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLU QB 18 no 100.0 100.0 1.805 1.805 0.000 11 2 no 0.003 0 0
1 42 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 PRO QD 11 no 100.0 100.0 1.239 1.239 0.000 15 5 no 0.014 0 0
1 43 PRO QG 71 no 100.0 100.0 0.391 0.391 0.000 4 0 no 0.008 0 0
1 44 CYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLY QA 25 no 100.0 100.0 0.778 0.778 0.000 10 4 no 0.003 0 0
1 46 HIS QB 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 47 LEU QB 20 no 100.0 100.0 1.497 1.497 0.000 11 4 no 0.014 0 0
1 47 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.018 0 0
1 48 MET QG 7 no 100.0 100.0 0.527 0.527 0.000 16 4 no 0.000 0 0
1 51 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 52 CYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 53 LEU QB 10 no 100.0 100.0 1.069 1.069 0.000 16 7 no 0.000 0 0
1 53 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.007 0 0
1 56 TRP QB 14 no 100.0 99.9 0.397 0.397 0.001 13 3 no 0.088 0 0
1 57 GLN QB 36 no 100.0 100.0 1.830 1.830 0.000 8 2 no 0.070 0 0
1 57 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.009 0 0
1 57 GLN QG 12 no 100.0 100.0 1.150 1.150 0.000 14 4 no 0.070 0 0
1 58 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 59 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 60 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 46 no 100.0 100.0 0.489 0.489 0.000 6 0 no 0.013 0 0
1 62 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLY QA 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 64 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 PRO QB 41 no 100.0 100.0 2.126 2.126 0.000 7 2 no 0.003 0 0
1 65 PRO QD 6 no 100.0 100.0 0.441 0.442 0.000 16 0 no 0.019 0 0
1 65 PRO QG 24 no 100.0 100.0 2.187 2.187 0.000 10 1 no 0.001 0 0
1 66 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 67 CYS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 70 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 70 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ILE QG 5 no 100.0 100.0 1.940 1.940 0.000 17 4 no 0.002 0 0
1 72 LYS QB 42 no 100.0 100.0 1.010 1.010 0.000 7 3 no 0.000 0 0
1 72 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 75 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 76 PRO QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.056 0 0
1 76 PRO QG 86 no 100.0 100.0 0.337 0.337 0.000 3 0 no 0.001 0 0
1 77 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 78 ILE QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.013 0 0
1 79 VAL QG 2 no 100.0 100.0 7.042 7.042 0.000 24 2 no 0.006 0 0
1 80 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 81 PRO QB 59 no 100.0 100.0 1.768 1.768 0.000 6 4 no 0.002 0 0
1 81 PRO QD 35 no 100.0 100.0 1.994 1.994 0.000 8 1 no 0.000 0 0
1 81 PRO QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 82 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
stop_
save_
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