Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
549552 | 2lvj RC | 18572 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 7.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 31.238
_Stereo_assign_list.Total_e_high_states 555.489
_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 2 ASP QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 3 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 6 ARG QB 64 no 100.0 99.9 4.340 4.342 0.002 9 2 no 0.123 0 0
1 6 ARG QD 84 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 6 ARG QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 7 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 8 PHE QB 10 no 100.0 99.6 5.262 5.283 0.021 26 8 no 0.379 0 0
1 8 PHE QD 26 no 90.0 89.0 35.467 39.838 4.370 18 5 yes 3.581 16 21
1 8 PHE QE 40 no 90.0 89.0 41.588 46.718 5.130 14 5 yes 3.433 16 22
1 9 LYS QB 49 no 100.0 100.0 2.124 2.124 0.000 12 4 no 0.004 0 0
1 9 LYS QD 98 no 100.0 0.0 0.000 1.847 1.847 4 2 no 0.000 0 0
1 9 LYS QE 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 9 LYS QG 81 no 100.0 100.0 1.951 1.951 0.000 6 1 no 0.009 0 0
1 10 ARG QB 32 no 100.0 100.0 0.726 0.726 0.000 15 4 no 0.000 0 0
1 10 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.029 0 0
1 10 ARG QG 83 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 11 PHE QB 25 no 100.0 84.4 3.727 4.418 0.691 18 3 no 0.027 0 0
1 11 PHE QD 50 yes 100.0 100.0 16.783 16.783 0.000 12 5 no 0.041 0 0
1 11 PHE QE 31 yes 100.0 100.0 30.784 30.786 0.002 16 9 no 0.066 0 0
1 12 ASP QB 23 no 100.0 53.5 0.868 1.621 0.754 19 5 yes 2.705 3 4
1 14 ASN QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASN QD 46 no 100.0 100.0 1.359 1.359 0.000 13 4 no 0.024 0 0
1 15 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 96 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.067 0 0
1 18 LYS QB 43 no 100.0 99.9 1.206 1.208 0.001 14 9 no 0.106 0 0
1 18 LYS QD 85 no 100.0 99.9 0.559 0.560 0.000 6 5 no 0.096 0 0
1 18 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 18 LYS QG 19 no 100.0 99.8 4.027 4.036 0.009 21 9 no 0.106 0 0
1 19 ILE QG 16 no 100.0 78.8 3.890 4.939 1.050 22 6 yes 2.895 4 4
1 20 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 44 no 100.0 100.0 2.977 2.977 0.000 13 0 no 0.000 0 0
1 21 LEU QD 1 no 100.0 100.0 11.454 11.454 0.000 40 12 no 0.000 0 0
1 23 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 24 LEU QB 39 no 100.0 95.2 7.105 7.466 0.361 14 5 no 0.124 0 0
1 24 LEU QD 3 no 100.0 100.0 8.753 8.754 0.002 35 10 no 0.000 0 0
1 26 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 28 LEU QB 8 no 100.0 99.8 5.735 5.747 0.012 27 9 no 0.228 0 0
1 28 LEU QD 5 no 100.0 100.0 5.283 5.283 0.000 29 10 no 0.000 0 0
1 29 ARG QB 80 no 100.0 100.0 0.757 0.757 0.000 6 1 no 0.000 0 0
1 29 ARG QD 79 no 100.0 100.0 1.129 1.129 0.000 6 1 no 0.032 0 0
1 29 ARG QG 37 no 100.0 99.8 2.892 2.897 0.005 14 0 no 0.149 0 0
1 31 LEU QB 17 no 100.0 99.9 2.519 2.522 0.003 22 9 no 0.099 0 0
1 31 LEU QD 13 no 100.0 100.0 1.360 1.360 0.000 23 4 no 0.000 0 0
1 33 SER QB 52 no 100.0 0.0 0.000 0.004 0.004 12 8 no 0.228 0 0
1 35 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QB 61 no 100.0 100.0 0.908 0.908 0.000 10 3 no 0.000 0 0
1 38 GLU QG 54 no 100.0 100.0 1.590 1.590 0.000 11 1 no 0.000 0 0
1 39 VAL QG 4 no 100.0 100.0 9.477 9.477 0.000 32 8 no 0.000 0 0
1 40 GLN QB 59 no 100.0 99.9 3.916 3.919 0.003 10 2 no 0.076 0 0
1 40 GLN QE 76 no 100.0 98.8 3.967 4.016 0.050 6 0 no 0.224 0 0
1 40 GLN QG 71 no 100.0 100.0 0.894 0.894 0.000 7 0 no 0.000 0 0
1 41 ARG QB 65 no 100.0 100.0 0.858 0.858 0.000 9 4 no 0.007 0 0
1 41 ARG QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ARG QG 38 no 100.0 100.0 1.124 1.124 0.000 14 5 no 0.034 0 0
1 42 MET QB 42 no 100.0 100.0 0.502 0.502 0.000 14 8 no 0.013 0 0
1 42 MET QG 9 no 100.0 97.0 3.549 3.659 0.110 27 13 no 0.258 0 0
1 43 MET QB 30 no 100.0 99.7 2.509 2.517 0.008 16 2 no 0.119 0 0
1 43 MET QG 33 no 100.0 94.1 0.970 1.031 0.061 15 5 no 0.266 0 0
1 45 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 ILE QG 56 no 100.0 100.0 0.667 0.667 0.000 10 1 no 0.000 0 0
1 47 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.002 0 0
1 49 ASP QB 75 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.110 0 0
1 51 ASP QB 104 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.081 0 0
1 52 GLY QA 70 no 100.0 0.0 0.000 0.408 0.408 8 6 yes 0.659 0 20
1 53 PHE QB 18 no 100.0 88.2 5.024 5.694 0.671 22 14 no 0.229 0 0
1 53 PHE QD 35 yes 100.0 99.8 14.540 14.567 0.027 15 6 no 0.194 0 0
1 53 PHE QE 99 yes 100.0 100.0 4.758 4.759 0.001 3 0 no 0.083 0 0
1 54 ILE QG 36 no 100.0 76.3 2.682 3.514 0.832 15 7 yes 2.973 2 2
1 55 ASP QB 58 no 100.0 0.0 0.000 0.006 0.006 10 2 no 0.167 0 0
1 56 PHE QB 47 no 100.0 96.6 1.586 1.641 0.055 12 2 no 0.180 0 0
1 56 PHE QD 67 no 100.0 100.0 1.906 1.906 0.000 8 1 no 0.000 0 0
1 56 PHE QE 60 no 100.0 100.0 63.472 63.475 0.002 10 3 no 0.084 0 0
1 57 ASN QB 62 no 100.0 99.7 2.023 2.030 0.007 9 0 no 0.076 0 0
1 57 ASN QD 87 no 100.0 99.7 1.663 1.668 0.005 5 0 no 0.127 0 0
1 58 GLU QB 12 no 100.0 99.9 1.775 1.777 0.003 23 2 no 0.081 0 0
1 58 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 48 no 100.0 100.0 1.657 1.657 0.000 12 3 no 0.000 0 0
1 59 PHE QD 63 no 100.0 100.0 2.521 2.521 0.000 9 1 no 0.000 0 0
1 60 ILE QG 57 no 100.0 99.2 2.126 2.143 0.017 10 2 no 0.177 0 0
1 62 PHE QB 14 no 100.0 99.0 3.424 3.459 0.035 23 6 no 0.160 0 0
1 62 PHE QD 11 yes 100.0 99.9 66.382 66.444 0.061 24 14 no 0.266 0 0
1 62 PHE QE 22 yes 100.0 100.0 33.273 33.275 0.002 20 16 no 0.086 0 0
1 63 CYS QB 7 no 100.0 61.2 8.441 13.798 5.357 27 7 no 0.177 0 0
1 64 ASN QB 29 no 100.0 100.0 2.685 2.685 0.000 16 2 no 0.017 0 0
1 64 ASN QD 28 no 100.0 100.0 2.220 2.220 0.000 17 2 no 0.016 0 0
1 66 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 86 no 100.0 100.0 0.826 0.826 0.000 5 0 no 0.000 0 0
1 67 PRO QB 95 no 100.0 95.0 7.029 7.396 0.368 4 2 yes 0.823 0 19
1 67 PRO QD 20 no 65.0 2.1 0.099 4.722 4.623 20 5 no 0.073 0 0
1 67 PRO QG 53 no 100.0 100.0 2.278 2.278 0.000 12 9 no 0.000 0 0
1 68 GLY QA 24 no 100.0 100.0 12.853 12.854 0.001 19 9 no 0.098 0 0
1 69 LEU QB 21 no 100.0 98.1 4.186 4.266 0.079 20 12 no 0.200 0 0
1 69 LEU QD 2 no 100.0 91.4 8.740 9.567 0.827 36 17 no 0.000 0 0
1 70 MET QB 55 no 100.0 100.0 1.034 1.034 0.000 11 5 no 0.054 0 0
1 70 MET QG 6 no 100.0 85.2 7.087 8.322 1.235 28 17 no 0.046 0 0
1 71 LYS QB 72 no 100.0 100.0 1.484 1.484 0.000 7 2 no 0.015 0 0
1 71 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 71 LYS QE 82 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.098 0 0
1 71 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 72 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 VAL QG 15 no 100.0 100.0 1.027 1.027 0.000 22 3 no 0.000 0 0
1 75 LYS QB 45 no 100.0 100.0 4.397 4.399 0.002 13 3 no 0.073 0 0
1 75 LYS QD 69 no 100.0 100.0 4.639 4.639 0.000 8 3 no 0.070 0 0
1 75 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QG 34 no 100.0 100.0 1.235 1.235 0.000 15 6 no 0.017 0 0
1 76 VAL QG 27 no 100.0 100.0 3.851 3.851 0.000 18 8 no 0.000 0 0
1 77 PHE QB 73 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.167 0 0
1 77 PHE QD 88 no 80.0 73.4 5.774 7.872 2.098 4 0 yes 2.364 8 9
stop_
save_