Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556002 | 2lrs RC | 18393 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lrs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 19.8
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 25.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.394
_Stereo_assign_list.Total_e_high_states 123.013
_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 79 no 50.0 11.8 0.003 0.023 0.020 2 0 no 0.202 0 0
1 3 ILE QG 42 yes 100.0 98.3 0.596 0.606 0.010 7 1 no 0.119 0 0
1 4 CYS QB 23 no 65.0 21.0 0.046 0.219 0.173 9 0 yes 1.490 1 1
1 5 LEU QB 9 yes 100.0 98.4 3.372 3.426 0.054 12 1 no 0.251 0 0
1 5 LEU QD 84 no 95.0 100.0 0.733 0.734 0.000 1 0 no 0.079 0 0
1 6 ARG QB 51 no 75.0 91.7 0.049 0.053 0.004 6 0 no 0.522 0 2
1 7 LYS QB 4 yes 100.0 99.9 3.819 3.822 0.003 17 3 no 0.096 0 0
1 7 LYS QD 7 no 50.0 65.8 0.906 1.377 0.471 15 9 yes 1.498 10 25
1 7 LYS QE 20 yes 90.0 85.2 0.272 0.319 0.047 10 6 no 0.800 0 1
1 7 LYS QG 14 no 95.0 94.9 0.112 0.118 0.006 11 8 no 0.146 0 0
1 8 ASN QB 68 no 85.0 67.1 0.068 0.101 0.033 4 0 no 0.400 0 0
1 9 TRP QB 25 yes 100.0 100.0 0.254 0.254 0.000 9 1 no 0.000 0 0
1 10 PRO QB 54 no 95.0 89.4 0.251 0.281 0.030 6 1 no 0.647 0 1
1 10 PRO QD 18 yes 100.0 97.8 1.274 1.303 0.028 10 3 no 0.647 0 1
1 11 MET QB 55 yes 100.0 100.0 0.442 0.442 0.000 6 4 no 0.000 0 0
1 11 MET QG 33 yes 100.0 84.7 0.175 0.207 0.032 8 4 no 0.272 0 0
1 12 PRO QB 6 no 95.0 54.1 0.930 1.719 0.788 15 7 no 0.764 0 1
1 12 PRO QD 64 no 10.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 12 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 SER QB 8 yes 100.0 97.6 2.392 2.450 0.058 14 0 no 0.216 0 0
1 14 TYR QD 67 no 60.0 33.0 5.754 17.432 11.678 4 0 yes 4.303 24 36
1 14 TYR QE 77 no 60.0 31.8 2.344 7.362 5.019 3 2 yes 3.653 12 12
1 15 ARG QB 27 no 70.0 13.8 0.077 0.557 0.480 9 4 yes 1.097 2 9
1 15 ARG QD 56 no 50.0 50.2 0.235 0.468 0.233 6 6 no 0.609 0 9
1 15 ARG QG 47 no 90.0 98.2 0.030 0.030 0.001 7 5 no 0.261 0 0
1 16 CYS QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 VAL QG 38 no 40.0 59.6 1.462 2.454 0.993 7 0 yes 1.974 16 24
1 18 LYS QB 41 no 100.0 82.5 0.214 0.259 0.045 7 1 no 0.221 0 0
1 18 LYS QE 76 no 25.0 40.7 0.062 0.153 0.091 3 2 no 0.630 0 4
1 18 LYS QG 46 no 95.0 38.2 0.068 0.178 0.110 7 3 no 0.630 0 5
1 20 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 GLY QA 78 no 95.0 73.9 0.052 0.071 0.018 2 0 no 0.291 0 0
1 22 PRO QB 60 yes 100.0 99.2 0.463 0.467 0.004 5 0 no 0.074 0 0
1 24 HIS QB 50 no 10.0 90.1 0.085 0.095 0.009 6 0 yes 1.090 1 2
1 26 LYS QB 45 yes 95.0 89.0 0.556 0.625 0.069 7 3 no 0.560 0 1
1 26 LYS QD 83 no 60.0 69.2 0.029 0.043 0.013 1 0 no 0.391 0 0
1 26 LYS QE 53 no 35.0 15.8 0.010 0.061 0.051 6 1 no 0.483 0 0
1 26 LYS QG 32 yes 85.0 74.4 0.784 1.054 0.270 8 3 yes 1.215 3 3
1 27 ARG QB 40 no 50.0 3.2 0.001 0.030 0.029 7 1 no 0.279 0 0
1 28 PHE QB 24 no 55.0 100.0 0.043 0.043 0.000 9 1 no 0.000 0 0
1 28 PHE QD 75 no 85.0 99.6 0.634 0.637 0.003 3 1 no 0.169 0 0
1 28 PHE QE 86 no 100.0 99.3 3.567 3.592 0.026 1 1 no 0.222 0 0
1 31 GLY QA 5 no 100.0 64.6 1.038 1.606 0.568 16 1 yes 1.030 5 12
1 32 VAL QG 1 no 90.0 87.5 18.666 21.339 2.674 27 4 yes 2.377 15 30
1 33 ARG QB 73 no 85.0 3.0 0.007 0.244 0.237 3 0 yes 0.655 0 11
1 33 ARG QG 30 no 80.0 72.8 0.151 0.207 0.056 8 0 no 0.781 0 1
1 34 VAL QG 2 no 100.0 100.0 13.916 13.921 0.005 20 2 no 0.091 0 0
1 35 ASN QB 17 no 100.0 95.6 0.054 0.056 0.002 10 1 no 0.153 0 0
1 38 ASP QB 72 no 40.0 36.0 0.018 0.051 0.033 3 0 no 0.655 0 2
1 39 ARG QB 31 no 70.0 76.3 0.275 0.360 0.086 8 1 yes 1.116 3 9
1 39 ARG QG 62 no 50.0 60.3 0.236 0.391 0.156 5 1 yes 1.157 5 8
1 40 GLY QA 37 no 100.0 98.4 1.212 1.231 0.020 7 0 no 0.168 0 0
1 41 TRP QB 15 yes 100.0 99.7 0.481 0.482 0.001 10 0 no 0.048 0 0
1 43 ASP QB 49 no 50.0 11.5 0.049 0.423 0.374 6 0 yes 0.639 0 20
1 44 GLU QB 29 no 50.0 4.0 0.003 0.072 0.069 8 0 no 0.469 0 0
1 46 ILE QG 39 no 65.0 65.0 0.372 0.573 0.201 7 1 yes 0.734 0 12
1 47 GLY QA 22 no 100.0 98.5 0.299 0.303 0.004 9 0 no 0.197 0 0
1 48 GLU QB 34 no 85.0 82.2 0.096 0.117 0.021 8 5 no 0.357 0 0
1 48 GLU QG 44 no 95.0 53.9 0.018 0.034 0.016 7 3 no 0.285 0 0
1 49 PRO QB 70 no 85.0 80.3 0.688 0.857 0.169 4 1 no 0.550 0 3
1 49 PRO QD 63 no 85.0 79.1 0.638 0.807 0.169 5 3 yes 1.063 3 3
1 50 MET QB 82 no 75.0 100.0 0.018 0.018 0.000 1 0 no 0.000 0 0
1 50 MET QG 11 no 65.0 73.2 0.052 0.071 0.019 11 0 no 0.338 0 0
1 51 PRO QB 43 no 100.0 100.0 0.035 0.035 0.000 7 2 no 0.228 0 0
1 51 PRO QD 13 yes 100.0 84.7 0.189 0.223 0.034 11 2 no 0.228 0 0
1 52 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 53 VAL QG 21 no 75.0 41.4 0.435 1.049 0.614 9 0 yes 1.605 4 9
1 54 LYS QB 59 no 75.0 48.6 0.158 0.326 0.167 5 0 no 0.967 0 4
1 54 LYS QG 58 no 60.0 26.3 0.041 0.156 0.115 5 0 no 0.597 0 4
1 57 LYS QB 16 no 75.0 57.7 0.295 0.511 0.216 10 1 yes 1.337 1 4
1 57 LYS QG 35 no 65.0 43.3 0.211 0.487 0.276 7 0 yes 1.030 1 14
1 58 ASP QB 65 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.054 0 0
1 62 VAL QG 52 no 80.0 78.5 1.529 1.949 0.419 6 1 yes 1.139 4 8
1 63 LEU QB 57 no 100.0 95.7 0.218 0.228 0.010 5 0 no 0.107 0 0
1 64 LEU QB 12 yes 95.0 95.3 1.067 1.120 0.053 11 2 no 0.603 0 2
1 64 LEU QD 19 no 90.0 89.2 7.465 8.371 0.906 10 4 yes 1.859 8 12
1 65 LEU QB 28 no 100.0 99.5 1.125 1.130 0.005 8 0 no 0.163 0 0
1 66 GLU QB 61 no 75.0 62.8 0.239 0.380 0.141 5 1 no 0.577 0 8
1 66 GLU QG 69 no 95.0 73.9 0.047 0.064 0.017 4 1 no 0.199 0 0
1 67 LEU QB 10 no 90.0 80.7 0.107 0.133 0.026 11 0 no 0.315 0 0
1 67 LEU QD 85 yes 85.0 94.6 0.178 0.188 0.010 1 1 no 0.406 0 0
1 68 LEU QB 26 no 95.0 88.1 0.611 0.693 0.082 9 2 no 0.244 0 0
1 68 LEU QD 3 no 90.0 84.8 7.290 8.595 1.305 18 2 yes 1.817 8 16
1 69 ASN QB 48 no 45.0 54.6 0.004 0.008 0.004 6 0 no 0.285 0 0
1 70 LYS QB 81 yes 100.0 97.2 0.739 0.760 0.021 1 0 no 0.454 0 0
1 70 LYS QG 71 no 75.0 48.8 0.183 0.376 0.193 3 0 no 0.994 0 6
stop_
save_