Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436191 | 2k0q RC | 15655 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k0q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 15.1
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 22.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 54.091
_Stereo_assign_list.Total_e_high_states 221.242
_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 59 no 95.0 80.4 0.007 0.009 0.002 9 1 no 0.167 0 0
1 3 MET QB 58 no 90.0 68.3 0.090 0.132 0.042 9 1 no 0.484 0 0
1 3 MET QG 49 yes 80.0 98.6 0.667 0.677 0.010 11 3 no 0.159 0 0
1 5 ASN QB 28 no 100.0 97.3 2.149 2.210 0.061 17 2 no 0.249 0 0
1 6 VAL QG 3 no 65.0 72.1 5.810 8.058 2.248 68 16 yes 1.123 20 45
1 7 VAL QG 11 no 85.0 50.2 4.522 9.013 4.491 29 15 yes 4.237 19 26
1 8 LYS QB 36 no 95.0 97.1 1.739 1.791 0.052 15 4 no 0.139 0 0
1 8 LYS QE 64 no 10.0 81.3 0.128 0.157 0.029 8 0 no 0.347 0 0
1 8 LYS QG 84 no 100.0 99.1 0.043 0.044 0.000 3 3 no 0.000 0 0
1 10 TYR QB 17 no 100.0 0.0 0.000 0.001 0.001 23 7 no 0.074 0 0
1 11 ASP QB 29 no 65.0 74.3 1.413 1.903 0.490 17 5 yes 1.066 2 8
1 12 LEU QB 21 yes 100.0 99.8 2.320 2.325 0.005 20 8 no 0.315 0 0
1 12 LEU QD 1 no 85.0 79.8 13.796 17.287 3.491 92 24 yes 2.289 22 28
1 13 GLN QB 42 no 75.0 1.5 0.001 0.059 0.058 12 2 no 0.547 0 2
1 13 GLN QG 55 no 80.0 80.0 5.320 6.647 1.326 10 2 no 0.981 0 4
1 14 ASP QB 53 no 35.0 51.7 0.002 0.003 0.001 10 0 no 0.087 0 0
1 15 GLY QA 23 yes 90.0 90.5 1.700 1.879 0.179 20 10 no 0.673 0 4
1 16 SER QB 9 no 25.0 15.6 0.009 0.060 0.051 29 5 no 0.398 0 0
1 17 LYS QB 10 no 90.0 71.6 1.606 2.244 0.637 29 11 yes 1.230 6 12
1 17 LYS QE 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 LYS QG 26 no 90.0 78.5 2.709 3.449 0.740 19 11 yes 1.479 4 8
1 18 VAL QG 2 yes 100.0 99.2 5.751 5.797 0.046 70 19 no 0.082 0 0
1 19 HIS QB 14 no 30.0 63.9 0.036 0.057 0.021 25 7 no 0.246 0 0
1 20 VAL QG 4 no 95.0 95.2 31.063 32.627 1.564 52 25 yes 2.330 8 9
1 21 PHE QB 6 yes 100.0 99.6 7.343 7.373 0.030 39 10 no 0.329 0 0
1 23 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 GLY QA 67 yes 100.0 39.8 0.616 1.546 0.931 8 4 no 0.358 0 0
1 25 LYS QB 35 no 95.0 95.6 4.241 4.435 0.195 16 9 no 0.962 0 4
1 25 LYS QG 71 no 90.0 72.8 0.081 0.112 0.030 7 3 no 0.416 0 0
1 26 MET QB 68 no 95.0 99.4 0.004 0.004 0.000 8 7 no 0.269 0 0
1 26 MET QG 77 no 15.0 51.6 0.003 0.005 0.003 6 4 no 0.169 0 0
1 27 GLY QA 19 no 100.0 92.5 0.256 0.276 0.021 20 2 no 0.162 0 0
1 28 MET QB 51 no 100.0 76.7 0.022 0.029 0.007 11 4 no 0.162 0 0
1 29 GLU QB 45 no 100.0 99.5 0.517 0.519 0.003 12 8 no 0.116 0 0
1 30 ASN QB 13 yes 90.0 93.1 2.273 2.442 0.169 26 6 no 0.902 0 4
1 31 LYS QB 7 no 65.0 62.4 0.210 0.336 0.127 32 11 no 0.936 0 6
1 31 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 18 2 no 0.000 0 0
1 32 PHE QB 34 yes 100.0 99.8 2.626 2.631 0.005 16 6 no 0.311 0 0
1 33 GLY QA 70 no 50.0 71.0 0.114 0.161 0.047 7 3 no 0.283 0 0
1 34 LYS QB 33 yes 75.0 50.3 0.215 0.428 0.213 16 6 no 0.600 0 10
1 34 LYS QG 32 no 65.0 60.2 0.450 0.748 0.298 16 6 no 0.603 0 4
1 36 MET QB 65 no 20.0 17.3 0.000 0.001 0.000 8 1 no 0.064 0 0
1 37 ASN QB 75 no 60.0 26.5 0.048 0.182 0.133 6 0 no 0.438 0 0
1 38 MET QB 76 no 100.0 74.2 0.008 0.011 0.003 6 2 no 0.219 0 0
1 38 MET QG 46 no 25.0 79.2 0.291 0.368 0.077 12 10 no 0.754 0 2
1 39 PRO QB 80 no 50.0 92.6 0.031 0.034 0.002 4 0 no 0.081 0 0
1 39 PRO QD 24 yes 100.0 94.0 0.321 0.342 0.021 19 7 no 0.439 0 0
1 39 PRO QG 66 no 80.0 92.8 0.737 0.794 0.057 8 3 no 0.754 0 2
1 40 GLU QB 47 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 40 GLU QG 20 no 75.0 92.1 0.007 0.008 0.001 20 8 no 0.200 0 0
1 41 GLY QA 25 no 50.0 37.5 0.110 0.293 0.183 19 11 no 0.580 0 2
1 42 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 42 LYS QG 44 no 55.0 90.3 1.730 1.916 0.187 12 4 no 0.580 0 2
1 43 VAL QG 5 no 90.0 85.9 11.124 12.945 1.822 43 11 yes 1.610 16 20
1 44 MET QB 16 no 85.0 80.0 0.469 0.586 0.117 24 16 no 0.216 0 0
1 45 GLU QB 57 no 100.0 100.0 0.050 0.050 0.000 9 1 no 0.270 0 0
1 45 GLU QG 48 no 60.0 25.1 0.801 3.186 2.385 11 3 yes 1.709 14 20
1 47 ARG QB 18 no 45.0 1.2 0.055 4.654 4.599 22 10 yes 2.182 38 60
1 48 ASP QB 41 no 55.0 49.6 0.701 1.413 0.712 13 7 yes 1.162 2 16
1 49 GLY QA 83 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.124 0 0
1 51 LYS QB 72 no 100.0 95.7 0.287 0.300 0.013 7 4 no 0.216 0 0
1 51 LYS QG 52 yes 90.0 58.8 0.986 1.678 0.691 11 5 no 0.817 0 4
1 52 ILE QG 43 no 90.0 91.2 0.039 0.043 0.004 12 4 no 0.134 0 0
1 53 ILE QG 15 no 95.0 69.3 0.388 0.560 0.172 25 11 yes 1.178 2 3
1 54 MET QB 69 no 10.0 78.3 0.009 0.012 0.003 7 2 no 0.200 0 0
1 54 MET QG 38 no 70.0 40.3 0.181 0.450 0.269 14 4 no 0.736 0 12
1 55 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 LYS QD 40 no 75.0 75.7 0.110 0.145 0.035 13 4 no 0.120 0 0
1 56 GLY QA 61 no 5.0 96.2 0.012 0.013 0.000 8 0 no 0.070 0 0
1 57 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.040 0 0
1 58 GLU QG 56 yes 90.0 73.3 0.634 0.865 0.231 9 1 yes 1.188 2 4
1 59 ILE QG 31 no 60.0 2.2 0.009 0.402 0.393 17 8 no 0.862 0 12
1 60 PHE QB 30 yes 100.0 83.0 4.403 5.306 0.903 17 7 yes 1.840 2 2
1 61 ARG QD 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
1 61 ARG QG 78 no 65.0 34.7 0.052 0.150 0.098 5 1 no 0.962 0 4
1 62 LEU QB 60 no 60.0 17.9 1.040 5.810 4.770 9 3 yes 2.624 12 28
1 62 LEU QD 12 no 90.0 68.3 6.879 10.078 3.199 27 6 yes 1.686 26 44
1 63 ASP QB 22 no 95.0 64.8 12.690 19.586 6.895 20 10 yes 2.967 2 2
1 64 GLU QB 54 no 100.0 16.9 0.000 0.002 0.002 10 2 no 0.123 0 0
1 66 LEU QD 8 no 85.0 74.7 23.016 30.798 7.783 31 17 yes 3.304 24 43
1 67 ARG QB 50 no 45.0 12.3 0.026 0.211 0.185 11 4 no 0.928 0 4
1 67 ARG QG 37 no 50.0 6.2 0.033 0.520 0.488 14 3 yes 1.352 4 9
1 68 LYS QB 73 no 30.0 9.9 0.004 0.038 0.035 7 5 no 0.239 0 0
1 68 LYS QG 82 no 10.0 35.0 0.001 0.003 0.002 4 3 no 0.286 0 0
1 70 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLU QB 81 no 95.0 98.0 0.011 0.012 0.000 4 2 no 0.340 0 0
stop_
save_