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 |
|
|
621519 |
6amr   |
19452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6amr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 0.001
_Stereo_assign_list.Total_e_high_states 207.476
_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 18 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 PRO QD 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 38 no 100.0 100.0 1.128 1.128 0.000 9 4 no 0.015 0 0
1 20 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 23 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 GLU QB 25 no 100.0 100.0 0.957 0.957 0.000 11 2 no 0.005 0 0
1 24 GLU QG 29 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 25 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ILE QG 11 no 95.0 100.0 0.256 0.256 0.000 15 5 no 0.003 0 0
1 27 GLY QA 19 no 100.0 100.0 1.568 1.568 0.000 12 3 no 0.009 0 0
1 30 GLU QB 82 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 30 GLU QG 15 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.009 0 0
1 31 PHE QD 40 no 100.0 100.0 7.441 7.441 0.000 8 1 no 0.003 0 0
1 31 PHE QE 115 no 40.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 33 ASN QB 6 no 100.0 100.0 1.528 1.528 0.000 18 4 no 0.026 0 0
1 33 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 32 no 100.0 100.0 3.058 3.058 0.000 10 4 no 0.000 0 0
1 34 LYS QD 13 no 100.0 100.0 1.756 1.756 0.000 15 8 no 0.008 0 0
1 34 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 37 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 CYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 39 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ASN QB 75 no 95.0 100.0 0.290 0.290 0.000 4 0 no 0.000 0 0
1 41 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 42 ILE QG 79 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 43 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.018 0 0
1 45 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 VAL QG 7 no 100.0 100.0 1.304 1.304 0.000 18 9 no 0.007 0 0
1 47 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QB 60 no 100.0 100.0 0.907 0.907 0.000 5 0 no 0.003 0 0
1 61 PRO QD 100 no 95.0 100.0 0.167 0.167 0.000 2 0 no 0.000 0 0
1 61 PRO QG 83 no 100.0 100.0 0.944 0.944 0.000 3 0 no 0.011 0 0
1 62 GLN QB 37 no 100.0 100.0 2.672 2.672 0.000 9 4 no 0.020 0 0
1 62 GLN QE 46 no 85.0 100.0 0.219 0.219 0.000 7 4 no 0.018 0 0
1 62 GLN QG 12 no 100.0 100.0 2.117 2.117 0.000 15 6 no 0.015 0 0
1 63 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 63 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 65 LYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 65 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 65 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 66 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 66 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 68 GLN QB 16 no 100.0 100.0 2.996 2.996 0.000 13 6 no 0.003 0 0
1 68 GLN QE 45 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 68 GLN QG 23 no 25.0 100.0 0.001 0.001 0.000 12 4 no 0.000 0 0
1 69 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 69 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 70 TYR QB 22 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 70 TYR QD 36 no 100.0 100.0 14.354 14.354 0.000 9 4 no 0.015 0 0
1 70 TYR QE 21 no 100.0 100.0 37.313 37.313 0.000 12 4 no 0.009 0 0
1 72 GLU QB 56 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ASN QB 3 no 75.0 100.0 0.203 0.203 0.000 22 10 no 0.013 0 0
1 73 ASN QD 28 no 100.0 100.0 0.414 0.414 0.000 10 2 no 0.011 0 0
1 74 VAL QG 1 no 100.0 100.0 19.647 19.647 0.000 36 13 no 0.018 0 0
1 75 LYS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.007 0 0
1 77 TYR QD 39 no 100.0 100.0 6.397 6.397 0.000 8 1 no 0.008 0 0
1 77 TYR QE 18 no 100.0 100.0 18.923 18.923 0.000 12 3 no 0.008 0 0
1 82 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 85 GLN QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 90 GLN QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 90 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QD 65 no 100.0 100.0 7.258 7.258 0.000 4 0 no 0.003 0 0
1 91 TYR QE 54 no 100.0 100.0 24.359 24.359 0.000 6 2 no 0.009 0 0
1 93 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.007 0 0
1 99 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 MET QB 10 no 100.0 100.0 1.376 1.376 0.000 16 5 no 0.008 0 0
1 101 MET QG 14 no 100.0 100.0 1.094 1.094 0.000 14 6 no 0.004 0 0
1 102 PHE QB 17 no 100.0 100.0 0.692 0.692 0.000 12 0 no 0.018 0 0
1 102 PHE QD 85 no 100.0 100.0 4.170 4.170 0.000 3 1 no 0.000 0 0
1 102 PHE QE 116 no 80.0 100.0 0.615 0.615 0.000 1 1 no 0.000 0 0
1 105 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 20 no 100.0 100.0 1.702 1.702 0.000 12 4 no 0.018 0 0
1 109 SER QB 4 no 100.0 100.0 0.289 0.289 0.000 19 10 no 0.008 0 0
1 110 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 111 VAL QG 2 no 100.0 100.0 30.379 30.379 0.000 30 11 no 0.020 0 0
1 112 ILE QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 GLY QA 48 no 100.0 100.0 0.406 0.406 0.000 6 0 no 0.000 0 0
1 115 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.005 0 0
1 116 ILE QG 30 no 100.0 100.0 1.430 1.430 0.000 10 3 no 0.000 0 0
1 117 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 118 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.005 0 0
1 119 ILE QG 42 no 100.0 100.0 1.027 1.027 0.000 8 2 no 0.000 0 0
1 120 ILE QG 35 no 100.0 100.0 0.526 0.526 0.000 9 1 no 0.000 0 0
1 122 GLU QB 84 no 100.0 100.0 0.331 0.331 0.000 3 1 no 0.000 0 0
1 122 GLU QG 9 no 100.0 100.0 1.070 1.070 0.000 16 5 no 0.010 0 0
1 123 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 ASN QB 61 no 100.0 100.0 2.311 2.311 0.000 5 1 no 0.000 0 0
1 124 ASN QD 53 no 100.0 100.0 1.085 1.085 0.000 6 1 no 0.008 0 0
1 125 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 125 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.008 0 0
1 126 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 126 ASN QD 111 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.010 0 0
1 127 ILE QG 8 no 100.0 100.0 0.592 0.592 0.000 16 3 no 0.018 0 0
1 128 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ASN QD 41 no 100.0 100.0 0.185 0.185 0.000 8 2 no 0.006 0 0
stop_
save_
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