NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
390078 |
1o6x   |
5561 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1o6x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 90
_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 0.749
_Stereo_assign_list.Total_e_high_states 0.749
_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 4 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 7 PHE QB 73 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 8 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 71 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.149 0 0
1 11 GLN QB 39 no 100.0 0.0 0.000 0.046 0.046 8 4 no 0.223 0 0
1 11 GLN QE 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 GLN QG 11 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.121 0 0
1 12 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 13 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 13 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 24 12 no 0.000 0 0
1 14 GLU QB 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 16 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 PRO QD 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 PRO QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.049 0 0
1 19 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 21 GLU QB 69 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.119 0 0
1 21 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLN QE 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 22 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 23 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.035 0 0
1 24 LYS QB 33 no 100.0 0.0 0.000 0.051 0.051 8 0 no 0.246 0 0
1 25 ASN QB 12 no 100.0 0.0 0.000 0.014 0.014 12 0 no 0.203 0 0
1 25 ASN QD 24 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.136 0 0
1 26 LEU QB 67 no 100.0 0.0 0.000 0.026 0.026 4 0 no 0.230 0 0
1 26 LEU QD 23 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 27 LEU QB 48 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 27 LEU QD 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QB 32 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.122 0 0
1 28 GLN QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 29 LEU QB 45 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.147 0 0
1 29 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 34 16 no 0.000 0 0
1 30 GLU QB 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
1 32 GLN QB 6 no 100.0 0.0 0.000 0.008 0.008 16 12 no 0.157 0 0
1 32 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 33 GLU QB 65 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 33 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 35 LEU QB 83 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.128 0 0
1 35 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 GLN QB 63 no 0.0 0.0 0.000 0.063 0.063 4 0 no 0.290 0 0
1 36 GLN QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.082 0 0
1 37 LEU QB 22 no 100.0 0.0 0.000 0.088 0.088 10 4 no 0.365 0 0
1 38 ASP QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.089 0 0
1 39 PHE QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.090 0 0
1 40 TRP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.017 0 0
1 41 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.071 0 0
1 41 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 SER QB 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 PRO QD 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 HIS QB 9 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 52 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 28 12 no 0.000 0 0
1 53 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.000 0 0
1 55 PRO QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 PRO QD 5 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.000 0 0
1 55 PRO QG 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 56 PHE QB 58 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.218 0 0
1 57 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 ASN QB 10 no 100.0 0.0 0.000 0.002 0.002 14 8 no 0.052 0 0
1 58 ASN QD 16 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.020 0 0
1 59 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 62 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 63 LYS QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QG 30 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.137 0 0
1 64 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PHE QB 19 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.039 0 0
1 66 LEU QB 29 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.090 0 0
1 66 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 34 16 no 0.000 0 0
1 67 GLU QB 28 no 100.0 0.0 0.000 0.120 0.120 8 0 no 0.396 0 0
1 67 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 68 SER QB 41 no 100.0 0.0 0.000 0.070 0.070 6 0 no 0.337 0 0
1 69 GLN QB 15 no 90.0 0.0 0.000 0.057 0.057 12 8 no 0.154 0 0
1 69 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 69 GLN QG 36 no 100.0 0.0 0.000 0.042 0.042 8 4 no 0.154 0 0
1 70 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 TYR QB 8 no 100.0 0.0 0.000 0.029 0.029 14 4 no 0.237 0 0
1 75 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 76 MET QB 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.166 0 0
1 76 MET QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QB 56 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 79 ASP QB 55 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.099 0 0
1 80 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
stop_
save_
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