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 |
|
|
430516 |
2joe   |
15167 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2joe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_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 0.006
_Stereo_assign_list.Total_e_high_states 37.724
_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 5 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.011 0 0
1 5 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.012 0 0
1 6 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 8 LYS QB 17 no 95.0 0.0 0.000 0.000 0.000 8 0 no 0.025 0 0
1 8 LYS QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 9 LYS QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 9 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 11 SER QB 13 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.101 0 0
1 13 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 13 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LEU QD 12 no 100.0 100.0 2.677 2.677 0.000 10 0 no 0.021 0 0
1 18 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 18 GLU QG 42 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 21 ILE QG 11 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.004 0 0
1 23 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 24 VAL QG 9 no 100.0 100.0 3.112 3.113 0.000 13 6 no 0.017 0 0
1 25 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 26 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 27 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 30 VAL QG 4 no 100.0 100.0 4.341 4.341 0.000 20 4 no 0.010 0 0
1 31 LEU QD 5 no 100.0 100.0 1.835 1.835 0.000 19 12 no 0.019 0 0
1 33 GLN QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 33 GLN QE 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 34 SER QB 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 36 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 38 LYS QD 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.013 0 0
1 38 LYS QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 38 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ILE QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 40 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 40 GLN QE 14 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.013 0 0
1 41 PHE QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 56 LEU QD 63 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLU QB 47 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.013 0 0
1 57 GLU QG 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.014 0 0
1 58 PRO QD 10 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 59 LEU QB 80 no 5.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 59 LEU QD 28 no 85.0 100.0 1.054 1.054 0.000 5 0 no 0.014 0 0
1 60 SER QB 25 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.006 0 0
1 62 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.014 0 0
1 69 VAL QG 2 no 100.0 100.0 2.604 2.604 0.000 23 2 no 0.030 0 0
1 70 GLU QB 61 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 70 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 71 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 73 LEU QD 1 no 100.0 100.0 6.590 6.590 0.000 26 6 no 0.016 0 0
1 79 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 81 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 81 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 81 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 82 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
1 83 ASN QB 35 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 83 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 84 VAL QG 6 no 100.0 100.0 4.786 4.786 0.000 17 6 no 0.009 0 0
1 86 ILE QG 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 88 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 89 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 89 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.002 0 0
1 90 LYS QB 34 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 91 VAL QG 7 no 95.0 100.0 4.782 4.783 0.000 15 1 no 0.032 0 0
1 96 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 96 LEU QD 8 no 100.0 100.0 3.884 3.884 0.000 13 1 no 0.029 0 0
1 99 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 101 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 102 ILE QG 54 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 108 ASP QB 45 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 112 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 GLN QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 118 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 118 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 120 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 120 LEU QD 79 no 65.0 100.0 0.329 0.329 0.000 1 0 no 0.000 0 0
1 121 VAL QG 3 no 95.0 99.9 0.591 0.591 0.001 22 2 no 0.031 0 0
1 122 MET QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 130 VAL QG 29 no 100.0 100.0 1.070 1.070 0.000 4 0 no 0.009 0 0
1 132 LEU QD 44 no 15.0 100.0 0.061 0.061 0.000 4 2 no 0.013 0 0
stop_
save_
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