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 |
|
|
446110 |
2kla   |
16389 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kla
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 36.0
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 80.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2905.919
_Stereo_assign_list.Total_e_high_states 3221.322
_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 MET QB 30 no 100.0 0.7 0.592 81.248 80.656 7 0 yes 7.210 40 60
1 7 LYS QB 9 no 60.0 0.0 0.067 224.300 224.233 12 5 yes 9.422 81 87
1 7 LYS QE 46 no 55.0 24.9 0.180 0.723 0.543 4 3 yes 1.139 3 7
1 7 LYS QG 15 no 70.0 0.1 0.145 107.638 107.493 10 2 yes 8.145 80 85
1 12 MET QB 29 yes 95.0 28.8 12.120 42.137 30.018 7 0 yes 5.978 39 42
1 13 ASP QB 3 no 85.0 2.1 1.088 52.488 51.400 13 0 yes 6.458 83 111
1 16 LYS QB 49 no 65.0 2.1 0.017 0.812 0.795 3 0 yes 1.229 4 24
1 20 SER QB 8 yes 100.0 31.2 25.817 82.719 56.903 12 4 yes 4.432 147 158
1 21 PHE QB 18 yes 85.0 12.3 0.753 6.138 5.385 9 0 yes 2.593 26 66
1 22 GLU QB 40 no 95.0 28.3 0.311 1.101 0.790 5 0 yes 1.036 2 20
1 23 ASP QB 39 no 75.0 0.4 0.154 34.853 34.699 5 0 yes 5.088 40 40
1 24 CYS QB 7 yes 90.0 3.3 8.164 249.665 241.501 12 0 yes 8.862 141 161
1 25 LYS QB 28 yes 85.0 14.7 0.576 3.916 3.340 7 0 yes 1.797 20 35
1 26 TYR QB 34 no 100.0 7.1 10.630 148.685 138.055 6 0 yes 7.403 80 92
1 27 PHE QB 1 yes 100.0 23.8 44.981 189.387 144.406 14 1 yes 7.938 158 160
1 28 LEU QB 27 no 100.0 41.1 9.603 23.370 13.767 7 0 yes 3.007 59 80
1 34 ASP QB 33 no 100.0 17.9 0.283 1.578 1.295 6 0 yes 1.193 7 33
1 35 ASN QB 44 no 95.0 75.0 0.514 0.686 0.171 4 0 yes 1.308 1 3
1 36 GLU QB 38 no 90.0 24.7 0.097 0.392 0.295 5 0 no 0.921 0 5
1 43 ILE QG 14 no 60.0 2.8 3.686 129.365 125.680 10 2 yes 13.063 35 59
1 45 ASN QB 11 no 100.0 9.4 9.288 99.311 90.023 11 0 yes 6.710 136 140
1 46 ASP QB 22 no 100.0 5.8 0.736 12.674 11.938 8 0 yes 3.107 38 57
1 51 LYS QB 26 no 95.0 40.9 1.231 3.013 1.782 7 0 yes 1.726 15 21
1 51 LYS QG 17 no 95.0 60.0 1.203 2.004 0.801 9 0 yes 1.253 7 17
1 52 SER QB 31 yes 80.0 4.5 13.251 291.654 278.403 7 1 yes 11.245 60 60
1 56 GLU QB 25 yes 100.0 12.3 11.339 92.234 80.895 7 0 yes 9.942 29 45
1 57 ASN QB 48 no 65.0 30.3 0.129 0.427 0.298 3 0 yes 1.056 3 12
1 62 ILE QG 24 no 95.0 9.5 1.085 11.384 10.299 7 0 yes 3.378 34 41
1 65 ASN QB 4 no 100.0 4.7 0.953 20.472 19.518 13 4 yes 3.390 89 101
1 68 GLU QB 47 yes 75.0 53.2 0.102 0.192 0.090 3 0 no 0.479 0 0
1 69 GLU QB 35 no 100.0 45.5 0.105 0.230 0.125 6 1 no 0.697 0 3
1 69 GLU QG 45 no 90.0 62.8 0.157 0.250 0.093 4 1 no 0.409 0 0
1 70 ASN QB 13 no 60.0 1.2 1.455 121.199 119.744 10 1 yes 7.649 60 65
1 71 TYR QB 16 yes 100.0 20.6 2.546 12.328 9.782 9 0 yes 3.158 40 58
1 72 LYS QB 43 yes 100.0 51.9 0.104 0.201 0.096 4 0 no 0.427 0 0
1 73 LYS QB 12 yes 100.0 67.9 7.648 11.266 3.619 11 4 yes 2.098 19 69
1 73 LYS QD 50 no 85.0 89.4 0.064 0.072 0.008 3 2 no 0.857 0 1
1 73 LYS QE 42 no 90.0 80.1 0.164 0.205 0.041 5 4 no 0.641 0 2
1 73 LYS QG 19 no 85.0 20.3 0.549 2.706 2.157 9 2 yes 1.622 20 20
1 74 PHE QB 23 yes 100.0 99.8 2.653 2.659 0.006 8 2 no 0.206 0 0
1 75 SER QB 41 no 100.0 100.0 0.057 0.057 0.000 5 1 no 0.286 0 0
1 77 LYS QB 37 yes 80.0 51.6 0.483 0.935 0.452 5 0 yes 1.149 4 9
1 82 HIS QB 2 yes 95.0 11.2 0.932 8.299 7.367 13 0 yes 3.004 25 66
1 84 GLU QB 36 yes 75.0 56.7 0.244 0.431 0.187 5 0 no 0.935 0 5
1 87 ASP QB 6 yes 75.0 1.1 1.303 117.345 116.042 12 0 yes 6.481 123 154
1 91 ASN QB 5 yes 100.0 17.0 100.770 593.513 492.742 12 0 yes 12.288 121 141
1 94 LEU QB 21 no 100.0 39.4 33.677 85.370 51.694 8 0 yes 5.399 82 87
1 95 PHE QB 10 no 100.0 1.4 2.771 198.171 195.399 11 0 yes 10.778 40 68
1 100 LEU QB 20 no 85.0 0.2 0.199 101.077 100.878 8 0 yes 7.954 40 41
1 102 LYS QB 32 no 90.0 0.8 0.428 50.442 50.014 6 0 yes 6.179 40 42
stop_
save_
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