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 |
|
|
536422 |
2lly   |
18093 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lly
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.273
_Stereo_assign_list.Total_e_high_states 316.061
_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 6 LEU QB 46 no 100.0 99.5 2.401 2.413 0.011 5 4 no 0.108 0 0
1 6 LEU QD 21 no 100.0 75.4 16.538 21.930 5.392 9 5 yes 1.713 1 2
1 7 PRO QB 78 no 100.0 100.0 1.987 1.987 0.000 3 1 no 0.000 0 0
1 7 PRO QD 3 no 100.0 99.1 1.708 1.722 0.015 12 3 no 0.108 0 0
1 8 LEU QB 26 no 100.0 100.0 2.287 2.287 0.000 8 4 no 0.081 0 0
1 8 LEU QD 16 no 100.0 100.0 3.590 3.590 0.000 9 1 no 0.031 0 0
1 9 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.081 0 0
1 9 PHE QD 102 no 95.0 100.0 4.119 4.119 0.000 2 0 no 0.002 0 0
1 10 TYR QB 13 no 100.0 100.0 1.406 1.406 0.000 10 6 no 0.003 0 0
1 10 TYR QD 45 yes 95.0 94.3 7.883 8.363 0.480 5 3 yes 2.581 2 2
1 10 TYR QE 67 yes 95.0 96.3 24.158 25.077 0.919 4 3 yes 2.561 2 3
1 12 ILE QG 22 no 100.0 100.0 2.375 2.375 0.000 8 0 no 0.007 0 0
1 14 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QD 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 PRO QG 100 no 100.0 100.0 0.079 0.079 0.000 2 0 no 0.000 0 0
1 18 CYS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 19 LEU QD 44 no 100.0 100.0 5.668 5.669 0.001 5 3 no 0.045 0 0
1 20 LEU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ILE QG 117 no 100.0 100.0 1.062 1.062 0.000 1 1 no 0.000 0 0
1 23 CYS QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 VAL QG 105 no 40.0 100.0 0.382 0.382 0.000 2 1 no 0.000 0 0
1 27 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 VAL QG 77 no 35.0 100.0 0.580 0.580 0.000 3 1 no 0.000 0 0
1 29 PHE QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QD 40 no 80.0 92.2 9.184 9.961 0.777 5 0 yes 2.149 4 8
1 29 PHE QE 111 no 80.0 96.8 2.162 2.233 0.071 1 0 no 0.883 0 2
1 30 TYR QB 29 no 100.0 100.0 1.103 1.103 0.000 7 2 no 0.000 0 0
1 30 TYR QD 104 no 60.0 60.9 0.790 1.297 0.507 2 1 yes 1.811 2 5
1 32 PRO QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QD 116 no 50.0 100.0 0.380 0.380 0.000 1 1 no 0.000 0 0
1 41 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 110 no 100.0 100.0 1.028 1.028 0.000 1 0 no 0.000 0 0
1 45 VAL QG 62 no 100.0 100.0 2.016 2.016 0.000 4 1 no 0.000 0 0
1 47 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 LEU QD 115 no 40.0 100.0 0.506 0.506 0.000 1 1 no 0.000 0 0
1 51 VAL QG 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 52 PHE QB 61 no 95.0 100.0 0.167 0.167 0.000 4 1 no 0.000 0 0
1 52 PHE QD 103 no 80.0 100.0 1.509 1.509 0.000 2 1 no 0.000 0 0
1 52 PHE QE 60 no 100.0 100.0 9.399 9.399 0.000 4 1 no 0.001 0 0
1 54 LEU QB 33 no 100.0 100.0 3.851 3.851 0.000 6 1 no 0.007 0 0
1 55 LEU QB 11 no 100.0 100.0 2.495 2.495 0.000 10 3 no 0.000 0 0
1 56 ILE QG 10 no 70.0 9.6 0.901 9.426 8.524 10 3 no 0.520 0 1
1 58 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 4 no 100.0 100.0 1.799 1.799 0.000 11 1 no 0.007 0 0
1 59 ILE QG 15 no 60.0 4.5 0.480 10.780 10.300 9 1 yes 3.328 1 1
1 60 ILE QG 39 no 100.0 100.0 0.605 0.605 0.000 5 0 no 0.011 0 0
1 61 PRO QD 2 no 100.0 100.0 2.857 2.857 0.000 12 0 no 0.000 0 0
1 61 PRO QG 94 no 100.0 100.0 0.232 0.232 0.000 2 0 no 0.000 0 0
1 66 VAL QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ILE QG 6 no 100.0 100.0 1.694 1.694 0.000 11 2 no 0.001 0 0
1 71 GLY QA 51 no 100.0 100.0 2.088 2.088 0.000 4 0 no 0.000 0 0
1 72 GLU QB 76 no 100.0 100.0 1.156 1.156 0.000 3 1 no 0.000 0 0
1 73 TYR QB 64 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 73 TYR QD 32 yes 100.0 100.0 17.226 17.226 0.000 6 1 no 0.000 0 0
1 74 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LEU QD 71 no 100.0 100.0 2.280 2.280 0.000 3 0 no 0.001 0 0
1 76 PHE QD 70 no 100.0 100.0 12.896 12.896 0.000 3 0 no 0.002 0 0
1 78 MET QG 41 no 80.0 100.0 0.285 0.285 0.000 5 1 no 0.000 0 0
1 80 PHE QB 75 no 100.0 100.0 0.756 0.756 0.000 3 1 no 0.000 0 0
1 80 PHE QD 30 no 55.0 16.0 1.765 11.034 9.268 7 3 yes 3.255 19 35
1 80 PHE QE 114 no 75.0 88.6 0.094 0.106 0.012 1 1 no 0.699 0 3
1 81 VAL QG 18 no 100.0 71.3 6.848 9.607 2.759 9 2 yes 2.570 9 9
1 83 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 VAL QG 88 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.067 0 0
1 87 ILE QG 50 no 100.0 100.0 2.330 2.330 0.000 4 0 no 0.000 0 0
1 89 VAL QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 PHE QB 1 no 100.0 100.0 0.798 0.798 0.000 13 1 no 0.028 0 0
1 90 PHE QD 86 no 65.0 96.7 0.634 0.655 0.021 2 0 no 0.484 0 0
1 90 PHE QE 109 no 65.0 95.4 0.623 0.652 0.030 1 0 no 0.746 0 1
1 91 VAL QG 12 no 100.0 100.0 11.142 11.142 0.000 10 4 no 0.012 0 0
1 92 LEU QB 9 no 100.0 100.0 1.716 1.716 0.000 10 3 no 0.010 0 0
1 93 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 ASN QD 108 no 90.0 100.0 0.657 0.657 0.000 1 0 no 0.000 0 0
1 94 VAL QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 95 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 PRO QB 107 no 100.0 100.0 1.128 1.128 0.000 1 0 no 0.000 0 0
1 99 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 PRO QG 38 no 100.0 100.0 0.725 0.725 0.000 5 0 no 0.000 0 0
1 100 GLU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLY QA 35 no 100.0 100.0 2.055 2.055 0.000 6 3 no 0.000 0 0
1 109 ILE QG 27 no 100.0 100.0 1.154 1.154 0.000 7 0 no 0.000 0 0
1 110 ASP QB 20 no 100.0 100.0 3.675 3.675 0.000 9 3 no 0.000 0 0
1 111 ARG QB 43 no 100.0 100.0 3.224 3.224 0.000 5 2 no 0.000 0 0
1 111 ARG QG 24 no 100.0 100.0 4.583 4.583 0.000 8 2 no 0.000 0 0
1 112 ILE QG 37 no 100.0 100.0 0.492 0.492 0.000 5 0 no 0.000 0 0
1 113 PHE QB 69 no 100.0 100.0 0.616 0.616 0.000 3 0 no 0.000 0 0
1 113 PHE QD 59 no 100.0 100.0 9.368 9.368 0.000 4 1 no 0.000 0 0
1 113 PHE QE 113 no 100.0 100.0 11.969 11.969 0.000 1 1 no 0.000 0 0
1 114 LEU QB 31 no 100.0 100.0 0.896 0.896 0.000 7 4 no 0.000 0 0
1 114 LEU QD 25 no 100.0 91.3 5.308 5.815 0.507 8 4 yes 2.001 3 5
1 115 TRP QB 14 no 100.0 100.0 1.081 1.081 0.000 9 0 no 0.000 0 0
1 116 MET QB 23 no 100.0 100.0 0.588 0.588 0.000 8 1 no 0.006 0 0
1 116 MET QG 8 no 100.0 100.0 3.208 3.208 0.000 10 1 no 0.009 0 0
1 117 PHE QB 28 no 100.0 100.0 0.613 0.613 0.000 7 2 no 0.000 0 0
1 117 PHE QD 36 no 100.0 100.0 17.167 17.168 0.001 5 0 no 0.030 0 0
1 118 ILE QG 7 no 100.0 100.0 2.227 2.227 0.000 10 1 no 0.000 0 0
1 119 ILE QG 74 no 100.0 100.0 0.795 0.795 0.000 3 1 no 0.009 0 0
1 120 VAL QG 19 no 100.0 56.9 2.468 4.333 1.866 9 3 yes 2.140 9 18
1 121 CYS QB 73 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.001 0 0
1 122 LEU QD 47 no 100.0 100.0 0.587 0.587 0.000 4 0 no 0.000 0 0
1 123 LEU QB 58 no 100.0 100.0 1.424 1.424 0.000 4 1 no 0.000 0 0
1 123 LEU QD 17 no 100.0 100.0 1.543 1.543 0.000 9 2 no 0.000 0 0
1 124 GLY QA 68 no 100.0 100.0 0.628 0.628 0.000 4 4 no 0.000 0 0
1 126 VAL QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 LEU QB 5 no 100.0 100.0 1.918 1.918 0.000 11 2 no 0.000 0 0
1 128 LEU QD 63 no 100.0 100.0 2.080 2.080 0.000 4 2 no 0.000 0 0
1 129 PHE QB 72 no 100.0 100.0 1.369 1.369 0.000 3 1 no 0.000 0 0
1 129 PHE QD 81 no 40.0 73.2 0.150 0.205 0.055 2 0 no 0.558 0 2
1 129 PHE QE 80 no 60.0 68.3 1.611 2.357 0.747 2 0 yes 2.761 13 19
1 132 PRO QB 57 no 100.0 100.0 2.979 2.980 0.001 4 1 no 0.113 0 0
1 132 PRO QG 42 no 100.0 99.9 1.293 1.295 0.002 5 2 no 0.185 0 0
1 133 TRP QB 34 no 100.0 99.9 2.190 2.192 0.002 6 3 no 0.185 0 0
1 137 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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