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 |
|
|
403413 |
1wjo   |
10030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1wjo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_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 0.000
_Stereo_assign_list.Total_e_high_states 435.830
_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 8 ASN QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 11 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 13 VAL QG 9 no 100.0 100.0 30.826 30.826 0.000 31 4 no 0.000 0 0
1 14 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 ASN QD 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 16 VAL QG 8 no 100.0 100.0 20.016 20.016 0.000 32 3 no 0.000 0 0
1 17 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 18 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 20 LEU QB 37 no 100.0 100.0 1.097 1.097 0.000 13 3 no 0.003 0 0
1 20 LEU QD 3 no 100.0 100.0 22.568 22.568 0.000 41 10 no 0.000 0 0
1 22 GLU QB 53 no 100.0 100.0 2.257 2.257 0.000 9 0 no 0.000 0 0
1 22 GLU QG 55 no 100.0 100.0 1.479 1.479 0.000 9 2 no 0.000 0 0
1 25 LYS QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 SER QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 29 ILE QG 65 no 100.0 100.0 1.877 1.877 0.000 8 2 no 0.000 0 0
1 30 GLN QB 73 no 100.0 100.0 1.327 1.327 0.000 7 3 no 0.000 0 0
1 30 GLN QG 102 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 31 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 PHE QB 26 no 100.0 100.0 1.046 1.046 0.000 17 7 no 0.002 0 0
1 33 LYS QB 71 no 100.0 100.0 1.307 1.307 0.000 7 2 no 0.000 0 0
1 33 LYS QG 39 no 100.0 100.0 0.920 0.920 0.000 13 7 no 0.000 0 0
1 34 ASP QB 19 no 100.0 100.0 2.744 2.744 0.000 21 5 no 0.002 0 0
1 35 LYS QB 81 no 100.0 100.0 1.035 1.035 0.000 6 0 no 0.000 0 0
1 37 ILE QG 29 no 100.0 100.0 0.820 0.820 0.000 15 4 no 0.000 0 0
1 38 SER QB 47 no 100.0 100.0 1.252 1.252 0.000 11 6 no 0.000 0 0
1 39 SER QB 44 no 100.0 100.0 3.735 3.735 0.000 12 7 no 0.000 0 0
1 40 SER QB 23 no 100.0 100.0 4.265 4.265 0.000 19 10 no 0.002 0 0
1 41 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 41 LEU QD 11 no 100.0 100.0 8.401 8.401 0.000 31 15 no 0.000 0 0
1 43 VAL QG 21 no 100.0 100.0 9.600 9.600 0.000 19 4 no 0.000 0 0
1 44 VAL QG 4 no 100.0 100.0 34.144 34.144 0.000 39 7 no 0.001 0 0
1 45 ASP QB 18 no 100.0 100.0 1.770 1.770 0.000 21 3 no 0.000 0 0
1 46 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 46 LEU QD 7 no 100.0 100.0 22.820 22.820 0.000 36 6 no 0.009 0 0
1 47 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.007 0 0
1 50 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 PRO QB 108 no 100.0 100.0 0.294 0.294 0.000 3 0 no 0.001 0 0
1 52 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 53 GLY QA 120 no 100.0 100.0 0.524 0.524 0.000 1 0 no 0.002 0 0
1 54 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 ILE QG 25 no 100.0 100.0 1.721 1.721 0.000 18 6 no 0.005 0 0
1 56 ASN QB 35 no 100.0 100.0 1.175 1.175 0.000 14 7 no 0.000 0 0
1 56 ASN QD 52 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 57 TYR QB 107 no 100.0 100.0 0.252 0.252 0.000 4 2 no 0.000 0 0
1 58 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 LEU QB 50 no 100.0 100.0 0.583 0.583 0.000 10 5 no 0.000 0 0
1 59 LEU QD 20 no 100.0 100.0 12.803 12.803 0.000 21 11 no 0.001 0 0
1 60 VAL QG 14 no 100.0 100.0 12.449 12.449 0.000 28 9 no 0.001 0 0
1 61 LYS QB 27 no 100.0 100.0 2.779 2.779 0.000 17 8 no 0.010 0 0
1 62 SER QB 88 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.012 0 0
1 64 ASN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QB 28 no 100.0 100.0 1.891 1.891 0.000 17 9 no 0.000 0 0
1 65 LEU QD 1 no 100.0 100.0 28.079 28.079 0.000 48 19 no 0.001 0 0
1 67 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASP QB 17 no 100.0 100.0 4.496 4.496 0.000 23 10 no 0.008 0 0
1 70 LYS QE 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 70 LYS QG 43 no 100.0 100.0 0.729 0.729 0.000 12 4 no 0.000 0 0
1 71 HIS QB 63 no 100.0 100.0 0.482 0.482 0.000 8 1 no 0.000 0 0
1 72 ASN QB 46 no 100.0 100.0 0.829 0.829 0.000 11 2 no 0.000 0 0
1 72 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 73 ASN QB 30 no 100.0 100.0 0.366 0.366 0.000 15 10 no 0.000 0 0
1 73 ASN QD 16 no 100.0 100.0 2.545 2.545 0.000 25 16 no 0.000 0 0
1 75 LYS QG 54 no 100.0 100.0 0.460 0.460 0.000 9 1 no 0.000 0 0
1 76 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 15 no 100.0 100.0 22.445 22.445 0.000 25 5 no 0.000 0 0
1 80 MET QB 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 80 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 83 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 87 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 VAL QG 24 no 100.0 100.0 2.760 2.760 0.000 18 6 no 0.004 0 0
1 91 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 91 LEU QD 22 no 100.0 100.0 4.581 4.581 0.000 19 9 no 0.000 0 0
1 92 PRO QB 62 no 100.0 100.0 0.555 0.555 0.000 8 1 no 0.004 0 0
1 92 PRO QD 36 no 100.0 100.0 1.377 1.377 0.000 14 8 no 0.000 0 0
1 92 PRO QG 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 93 GLU QG 33 no 100.0 100.0 4.080 4.080 0.000 14 5 no 0.002 0 0
1 94 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 95 LEU QD 10 no 100.0 100.0 25.554 25.554 0.000 31 9 no 0.000 0 0
1 96 VAL QG 5 no 100.0 100.0 26.325 26.325 0.000 38 7 no 0.002 0 0
1 97 GLU QB 41 no 100.0 100.0 2.939 2.939 0.000 12 3 no 0.011 0 0
1 97 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 VAL QG 2 no 100.0 100.0 27.336 27.336 0.000 41 8 no 0.002 0 0
1 99 LYS QB 61 no 100.0 100.0 0.351 0.351 0.000 8 1 no 0.007 0 0
1 99 LYS QD 119 no 100.0 100.0 2.059 2.059 0.000 1 0 no 0.003 0 0
1 99 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 99 LYS QG 40 no 95.0 100.0 0.317 0.317 0.000 12 3 no 0.011 0 0
1 100 PRO QB 51 no 100.0 100.0 1.819 1.819 0.000 10 7 no 0.002 0 0
1 100 PRO QG 72 no 100.0 100.0 2.019 2.019 0.000 7 3 no 0.003 0 0
1 101 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 MET QB 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 102 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 103 VAL QG 6 no 100.0 100.0 27.746 27.746 0.000 38 9 no 0.004 0 0
1 104 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 VAL QG 13 no 100.0 100.0 20.521 20.521 0.000 29 8 no 0.001 0 0
1 107 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 109 CYS QB 42 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 110 LEU QB 38 no 100.0 100.0 0.799 0.799 0.000 13 4 no 0.003 0 0
1 110 LEU QD 12 no 100.0 100.0 14.482 14.482 0.000 29 8 no 0.001 0 0
1 111 MET QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 111 MET QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 ARG QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 LYS QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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