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 |
|
|
389538 |
1no8   |
5764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1no8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 32
_Stereo_assign_list.Total_e_low_states 0.005
_Stereo_assign_list.Total_e_high_states 27.737
_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 29 GLY QA 52 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.267 0 0
1 31 LEU QB 47 no 15.6 100.0 0.006 0.006 0.000 5 0 no 0.000 0 0
1 31 LEU QD 58 no 100.0 100.0 2.899 2.899 0.000 3 0 no 0.008 0 0
1 32 LEU QB 44 no 100.0 100.0 2.125 2.125 0.000 6 3 no 0.033 0 0
1 32 LEU QD 43 no 12.5 100.0 0.001 0.001 0.000 6 1 no 0.000 0 0
1 33 VAL QG 11 no 100.0 100.0 1.947 1.947 0.000 12 1 no 0.000 0 0
1 34 SER QB 19 no 93.8 100.0 0.121 0.121 0.000 10 0 no 0.000 0 0
1 35 ASN QB 7 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 35 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 36 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 12 no 96.9 100.0 0.391 0.391 0.000 12 3 no 0.011 0 0
1 38 PHE QB 26 no 100.0 100.0 0.078 0.078 0.000 8 0 no 0.000 0 0
1 39 GLY QA 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 VAL QG 4 no 100.0 100.0 7.504 7.504 0.000 18 7 no 0.017 0 0
1 41 SER QB 42 no 100.0 100.0 0.556 0.556 0.000 6 0 no 0.016 0 0
1 42 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 ASP QB 28 no 93.8 100.0 0.340 0.341 0.000 8 2 no 0.031 0 0
1 45 ILE QG 18 no 3.1 95.7 0.000 0.000 0.000 10 0 no 0.011 0 0
1 46 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 46 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LEU QB 9 no 100.0 99.7 0.104 0.105 0.000 15 4 no 0.028 0 0
1 48 LEU QD 5 no 100.0 0.0 0.000 0.000 0.000 17 4 no 0.001 0 0
1 49 PHE QB 6 no 100.0 100.0 0.069 0.069 0.000 17 6 no 0.005 0 0
1 51 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLU QG 57 no 37.5 100.0 0.083 0.083 0.000 3 0 no 0.000 0 0
1 52 PHE QB 25 no 100.0 100.0 0.143 0.143 0.000 8 0 no 0.000 0 0
1 53 GLY QA 38 no 59.4 55.9 0.000 0.001 0.000 6 0 no 0.122 0 0
1 55 LEU QB 21 no 100.0 100.0 0.301 0.301 0.000 10 4 no 0.000 0 0
1 55 LEU QD 1 no 100.0 100.0 4.524 4.524 0.000 33 11 no 0.003 0 0
1 56 LYS QB 34 no 100.0 100.0 0.390 0.390 0.000 7 0 no 0.000 0 0
1 57 LYS QB 45 no 100.0 75.5 0.000 0.000 0.000 6 4 no 0.038 0 0
1 57 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 60 VAL QG 3 no 100.0 100.0 2.252 2.252 0.000 21 3 no 0.043 0 0
1 62 TYR QB 65 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.065 0 0
1 66 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 LEU QD 56 no 96.9 100.0 1.511 1.511 0.000 3 0 no 0.023 0 0
1 70 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 74 VAL QG 2 no 96.9 100.0 0.685 0.685 0.000 27 6 no 0.003 0 0
1 75 HIS QB 17 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.028 0 0
1 76 PHE QB 16 no 100.0 100.0 0.045 0.045 0.000 11 0 no 0.007 0 0
1 77 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.051 0 0
1 77 GLU QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASP QB 33 no 100.0 100.0 0.283 0.283 0.000 7 0 no 0.000 0 0
1 83 LEU QB 22 no 21.9 100.0 0.019 0.019 0.000 9 0 no 0.000 0 0
1 86 MET QG 8 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.029 0 0
1 88 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 GLN QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 89 TYR QB 15 no 100.0 100.0 0.119 0.119 0.000 11 0 no 0.000 0 0
1 90 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 VAL QG 20 no 100.0 100.0 0.848 0.849 0.000 10 4 no 0.026 0 0
1 93 PRO QD 29 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.026 0 0
1 93 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 94 LEU QB 27 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 95 ASP QB 32 no 75.0 100.0 0.045 0.045 0.000 7 0 no 0.000 0 0
1 96 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 ARG QD 31 no 3.1 98.7 0.004 0.004 0.000 7 0 no 0.027 0 0
1 98 PRO QB 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 98 PRO QD 14 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.011 0 0
1 99 MET QB 46 no 100.0 100.0 0.082 0.082 0.000 5 0 no 0.000 0 0
1 99 MET QG 10 no 96.9 99.2 0.031 0.031 0.000 14 2 no 0.027 0 0
1 100 ASN QB 13 no 78.1 100.0 0.059 0.059 0.000 12 4 no 0.000 0 0
1 101 ILE QG 36 no 18.8 98.7 0.087 0.089 0.001 6 0 no 0.062 0 0
1 102 GLN QG 53 no 25.0 99.3 0.076 0.077 0.001 4 2 no 0.041 0 0
1 103 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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