Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
599584 | 2mz0 RC | 25468 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mz0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 67
_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 2.810
_Stereo_assign_list.Total_e_high_states 50.475
_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 64 no 95.0 29.9 0.000 0.000 0.000 11 0 no 0.059 0 0
1 3 ILE QG 45 no 35.0 98.1 0.190 0.194 0.004 23 0 no 0.135 0 0
1 4 ASP QB 56 no 5.0 13.6 0.003 0.021 0.018 19 0 no 0.299 0 0
1 5 GLY QA 32 no 20.0 3.0 0.005 0.177 0.172 28 6 no 0.442 0 0
1 6 ARG QB 37 no 100.0 0.0 0.000 0.168 0.168 27 9 no 0.442 0 0
1 6 ARG QG 49 no 95.0 98.3 1.581 1.608 0.027 23 8 no 0.351 0 0
1 7 LYS QB 60 no 50.0 76.2 0.034 0.045 0.011 15 9 no 0.319 0 0
1 7 LYS QG 67 no 65.0 99.1 0.783 0.790 0.007 4 2 no 0.158 0 0
1 8 PRO QB 26 no 100.0 99.7 0.331 0.332 0.001 33 18 no 0.141 0 0
1 8 PRO QD 19 no 75.0 4.2 0.000 0.010 0.010 37 22 no 0.303 0 0
1 8 PRO QG 34 no 55.0 79.3 0.088 0.111 0.023 28 18 no 0.348 0 0
1 9 LEU QB 18 no 50.0 90.8 0.171 0.188 0.017 38 12 no 0.222 0 0
1 9 LEU QD 21 no 100.0 98.3 1.588 1.617 0.028 36 15 no 0.286 0 0
1 10 LEU QB 20 no 100.0 96.4 1.291 1.338 0.048 36 14 no 0.484 0 0
1 10 LEU QD 17 no 55.0 35.8 0.035 0.096 0.062 40 14 no 0.465 0 0
1 11 ILE QG 9 no 100.0 99.3 1.644 1.655 0.011 47 15 no 0.224 0 0
1 12 GLY QA 44 no 100.0 96.7 0.723 0.748 0.025 24 7 no 0.297 0 0
1 15 ILE QG 40 no 70.0 99.8 1.209 1.212 0.003 25 0 no 0.200 0 0
1 16 GLU QB 36 no 100.0 94.9 1.244 1.311 0.067 27 6 no 0.442 0 0
1 16 GLU QG 41 no 100.0 99.9 0.001 0.001 0.000 25 6 no 0.097 0 0
1 17 PHE QB 14 no 30.0 73.1 0.113 0.154 0.042 43 15 no 0.353 0 0
1 18 PRO QB 33 no 30.0 50.0 0.024 0.049 0.024 28 10 no 0.346 0 0
1 18 PRO QD 3 no 100.0 94.8 0.638 0.673 0.035 66 32 no 0.391 0 0
1 18 PRO QG 55 no 20.0 66.0 0.010 0.015 0.005 20 11 no 0.185 0 0
1 20 GLU QG 46 no 100.0 98.5 4.330 4.396 0.065 23 2 no 0.402 0 0
1 21 LYS QB 15 no 100.0 91.9 0.034 0.037 0.003 41 18 no 0.353 0 0
1 21 LYS QE 39 no 100.0 95.7 2.377 2.485 0.108 26 18 no 0.664 0 3
1 21 LYS QG 10 no 90.0 73.6 0.297 0.403 0.106 47 23 no 0.404 0 0
1 22 CYS QB 12 no 100.0 95.6 3.501 3.663 0.162 45 15 no 0.664 0 3
1 23 ASN QD 22 no 75.0 57.7 0.177 0.306 0.129 35 3 no 0.485 0 0
1 24 LYS QB 31 no 100.0 18.3 0.021 0.116 0.095 28 4 no 0.334 0 0
1 24 LYS QD 65 no 100.0 100.0 0.001 0.001 0.000 9 2 no 0.151 0 0
1 24 LYS QG 42 no 100.0 97.4 0.982 1.008 0.026 25 8 no 0.270 0 0
1 26 CYS QB 4 no 100.0 79.6 0.288 0.362 0.074 62 26 no 0.344 0 0
1 27 ILE QG 23 no 100.0 94.3 3.583 3.801 0.218 34 8 no 0.365 0 0
1 28 GLU QB 48 no 40.0 68.4 0.014 0.020 0.006 23 5 no 0.246 0 0
1 28 GLU QG 51 no 75.0 48.1 0.040 0.083 0.043 22 5 no 0.337 0 0
1 29 SER QB 29 no 15.0 77.5 0.026 0.033 0.008 30 10 no 0.151 0 0
1 30 ASN QB 54 no 100.0 0.0 0.000 0.061 0.061 20 8 no 0.479 0 0
1 30 ASN QD 66 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 31 PHE QB 6 no 100.0 86.5 0.139 0.161 0.022 52 15 no 0.239 0 0
1 33 GLY QA 13 no 100.0 96.7 1.304 1.348 0.045 43 12 no 0.279 0 0
1 34 GLY QA 25 no 100.0 100.0 0.301 0.301 0.000 34 13 no 0.000 0 0
1 35 LYS QB 16 no 100.0 99.9 1.013 1.013 0.001 41 19 no 0.060 0 0
1 35 LYS QD 59 no 100.0 85.6 0.333 0.389 0.056 17 9 no 0.309 0 0
1 35 LYS QG 38 no 60.0 99.8 0.508 0.509 0.001 27 13 no 0.133 0 0
1 36 CYS QB 57 no 100.0 0.0 0.000 0.000 0.000 18 1 no 0.000 0 0
1 37 VAL QG 7 no 100.0 99.9 2.746 2.750 0.004 48 15 no 0.209 0 0
1 38 HIS QB 27 no 90.0 48.8 0.015 0.030 0.015 30 6 no 0.271 0 0
1 39 ILE QG 30 no 100.0 99.0 0.860 0.869 0.009 29 0 no 0.199 0 0
1 40 GLY QA 50 no 95.0 73.9 0.022 0.029 0.008 22 0 no 0.278 0 0
1 41 GLN QB 61 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 42 SER QB 24 no 100.0 96.2 1.918 1.993 0.075 34 10 no 0.297 0 0
1 43 LEU QB 52 no 10.0 76.1 0.137 0.180 0.043 22 9 no 0.485 0 0
1 43 LEU QD 43 no 95.0 93.3 1.052 1.127 0.075 25 11 no 0.297 0 0
1 44 ASP QB 58 no 100.0 0.0 0.000 0.004 0.004 18 4 no 0.262 0 0
1 45 PHE QB 63 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 47 CYS QB 2 no 100.0 88.8 0.587 0.661 0.074 66 20 no 0.326 0 0
1 48 VAL QG 1 no 100.0 99.7 5.931 5.947 0.016 70 25 no 0.224 0 0
1 49 CYS QB 5 no 55.0 73.4 0.668 0.911 0.242 58 28 no 0.480 0 0
1 50 PHE QB 28 no 100.0 49.1 0.005 0.011 0.006 30 8 no 0.149 0 0
1 51 PRO QB 11 no 95.0 92.3 1.216 1.317 0.101 45 11 no 0.369 0 0
1 51 PRO QD 8 no 95.0 94.8 1.159 1.223 0.064 48 21 no 0.348 0 0
1 52 LYS QE 62 no 35.0 90.1 0.216 0.239 0.024 13 6 no 0.391 0 0
1 52 LYS QG 35 no 40.0 99.7 0.157 0.157 0.000 27 6 no 0.045 0 0
1 54 TYR QB 47 no 100.0 0.0 0.000 0.005 0.005 23 4 no 0.209 0 0
1 55 ILE QG 53 no 100.0 0.0 0.000 0.006 0.006 20 0 no 0.164 0 0
stop_
save_