NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
418134 |
2duw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2duw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 0.005
_Stereo_assign_list.Total_e_high_states 61.362
_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 ASN QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ILE QG 43 no 100.0 100.0 2.638 2.638 0.000 6 0 no 0.000 0 0
1 8 GLY QA 74 no 100.0 100.0 0.877 0.877 0.000 3 0 no 0.012 0 0
1 9 ILE QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 10 LEU QB 42 no 100.0 100.0 0.324 0.324 0.000 6 0 no 0.012 0 0
1 12 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 47 no 100.0 100.0 1.621 1.621 0.000 5 1 no 0.000 0 0
1 18 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 19 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 20 GLY QA 46 no 100.0 100.0 3.288 3.288 0.000 5 0 no 0.006 0 0
1 22 SER QB 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 23 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 25 PRO QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 ASP QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QG 73 no 100.0 100.0 1.644 1.644 0.000 3 0 no 0.002 0 0
1 29 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 TYR QB 18 no 100.0 100.0 1.146 1.146 0.000 9 0 no 0.012 0 0
1 32 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 33 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 LYS QB 17 no 100.0 100.0 1.430 1.430 0.000 9 0 no 0.001 0 0
1 35 TYR QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LEU QB 8 no 100.0 100.0 1.842 1.842 0.000 11 3 no 0.003 0 0
1 36 LEU QD 1 no 100.0 100.0 10.197 10.197 0.000 23 6 no 0.007 0 0
1 37 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 38 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 GLN QE 3 no 100.0 100.0 1.538 1.538 0.000 15 0 no 0.018 0 0
1 39 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TYR QB 16 no 100.0 100.0 1.287 1.287 0.000 9 0 no 0.002 0 0
1 42 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 46 VAL QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 50 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 GLY QA 75 no 100.0 100.0 3.680 3.680 0.000 3 2 no 0.007 0 0
1 55 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 55 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 56 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 57 GLY QA 48 no 100.0 100.0 0.864 0.864 0.000 5 2 no 0.000 0 0
1 58 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 58 GLN QE 21 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.002 0 0
1 58 GLN QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 59 GLN QB 25 no 100.0 100.0 0.919 0.919 0.000 7 2 no 0.012 0 0
1 59 GLN QE 14 no 100.0 100.0 2.283 2.283 0.000 10 5 no 0.012 0 0
1 60 GLY QA 24 no 100.0 100.0 0.463 0.463 0.000 7 1 no 0.001 0 0
1 61 TYR QB 35 no 100.0 100.0 1.388 1.388 0.000 6 0 no 0.003 0 0
1 64 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LEU QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 68 PRO QB 109 no 100.0 100.0 0.401 0.401 0.000 1 0 no 0.019 0 0
1 68 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 71 VAL QG 33 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 72 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 MET QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 75 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 78 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ARG QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 80 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 VAL QG 11 no 100.0 100.0 7.082 7.082 0.000 10 0 no 0.008 0 0
1 88 GLN QB 44 no 100.0 100.0 0.259 0.259 0.000 6 2 no 0.000 0 0
1 88 GLN QE 4 no 100.0 100.0 0.824 0.824 0.000 15 6 no 0.009 0 0
1 88 GLN QG 10 no 100.0 100.0 2.069 2.069 0.000 10 0 no 0.007 0 0
1 89 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.151 0 0
1 89 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 91 ILE QG 30 no 100.0 100.0 1.000 1.000 0.000 6 0 no 0.000 0 0
1 93 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 98 LEU QB 15 no 100.0 100.0 2.492 2.492 0.000 9 0 no 0.012 0 0
1 99 TRP QB 9 no 100.0 100.0 2.241 2.242 0.000 10 0 no 0.057 0 0
1 100 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 101 GLN QE 7 no 100.0 100.0 2.189 2.189 0.000 12 4 no 0.036 0 0
1 102 LEU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 102 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.061 0 0
1 106 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 108 GLN QB 23 no 100.0 100.0 1.470 1.470 0.000 7 0 no 0.034 0 0
1 111 VAL QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 112 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 112 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.009 0 0
1 114 ARG QB 22 no 100.0 100.0 1.836 1.836 0.000 7 0 no 0.006 0 0
1 115 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 118 LEU QB 29 no 100.0 100.0 1.199 1.199 0.000 6 0 no 0.004 0 0
1 118 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 119 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 121 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.006 0 0
1 122 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 ARG QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 126 PRO QB 70 no 100.0 100.0 0.868 0.868 0.000 4 2 no 0.024 0 0
1 126 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 126 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 133 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
stop_
save_
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