Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485439 | 2k43 RC | 15783 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k43
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 20
_Stereo_assign_list.Swap_percentage 17.4
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 33.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.542
_Stereo_assign_list.Total_e_high_states 97.685
_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 1 TYR QB 63 yes 75.0 40.4 0.540 1.336 0.796 3 0 yes 1.919 5 6
1 3 LYS QB 115 no 85.0 21.8 0.033 0.151 0.118 1 0 no 0.901 0 4
1 4 PRO QB 92 no 70.0 46.1 0.096 0.208 0.112 2 0 no 0.842 0 7
1 6 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 4 no 65.0 39.8 1.442 3.619 2.177 8 0 yes 2.352 16 17
1 7 LEU QB 62 no 95.0 32.7 0.004 0.013 0.009 3 0 no 0.505 0 1
1 7 LEU QD 8 no 65.0 8.1 0.392 4.856 4.465 7 0 yes 3.906 17 21
1 8 TYR QB 49 no 0.0 0.0 0.000 0.344 0.344 4 0 yes 1.086 1 9
1 13 GLY QA 90 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 14 HIS QB 61 no 100.0 100.0 0.023 0.023 0.000 3 0 no 0.329 0 0
1 16 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 LEU QD 48 no 65.0 73.2 0.528 0.721 0.193 4 0 yes 1.151 1 6
1 17 ARG QB 59 no 45.0 4.5 0.036 0.801 0.765 3 0 yes 1.642 6 14
1 17 ARG QD 58 no 55.0 8.7 0.065 0.744 0.679 3 0 yes 1.714 6 8
1 17 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LEU QB 47 no 20.0 8.6 0.013 0.151 0.138 4 0 no 0.925 0 3
1 19 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QB 87 no 100.0 97.0 1.046 1.079 0.033 2 0 no 0.276 0 0
1 21 ASP QB 46 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.199 0 0
1 22 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 VAL QG 34 no 75.0 69.7 0.659 0.945 0.286 5 0 no 0.913 0 9
1 26 GLY QA 33 no 70.0 86.3 0.735 0.852 0.117 5 0 yes 1.334 8 14
1 28 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ASP QB 32 yes 75.0 47.9 0.379 0.792 0.413 5 0 no 0.949 0 14
1 30 ARG QB 86 no 65.0 50.0 0.464 0.928 0.465 2 0 yes 1.572 9 15
1 30 ARG QD 112 no 60.0 24.6 0.048 0.195 0.147 1 0 yes 1.537 1 4
1 31 SER QB 85 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.537 0 1
1 32 ASP QB 16 no 100.0 0.0 0.000 0.058 0.058 6 0 no 0.778 0 2
1 33 GLN QB 57 no 65.0 43.5 0.346 0.794 0.449 3 0 yes 1.267 7 7
1 34 HIS QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLN QB 110 no 75.0 93.8 0.142 0.151 0.009 1 0 no 0.380 0 0
1 36 GLN QE 109 no 60.0 91.2 0.926 1.016 0.090 1 0 no 0.657 0 4
1 36 GLN QG 84 yes 90.0 96.6 0.124 0.128 0.004 2 0 no 0.279 0 0
1 37 LEU QB 45 yes 90.0 72.5 0.328 0.452 0.125 4 0 no 0.582 0 3
1 37 LEU QD 56 no 100.0 100.0 2.541 2.542 0.001 3 0 no 0.081 0 0
1 38 GLN QB 31 no 65.0 54.6 1.100 2.013 0.913 5 0 yes 1.828 6 15
1 38 GLN QG 108 no 45.0 8.9 0.010 0.114 0.104 1 0 no 0.834 0 3
1 39 LEU QD 30 no 80.0 73.5 3.310 4.504 1.194 5 0 yes 2.354 7 8
1 40 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 42 GLU QG 82 no 0.0 0.0 0.000 0.019 0.019 2 0 no 0.579 0 1
1 43 SER QB 15 no 95.0 5.5 0.005 0.084 0.079 6 0 no 0.526 0 1
1 44 VAL QG 55 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.055 0 0
1 45 GLY QA 29 no 100.0 99.5 0.088 0.088 0.000 5 0 no 0.082 0 0
1 46 GLU QB 28 no 70.0 2.9 0.007 0.249 0.241 5 0 no 0.828 0 5
1 46 GLU QG 14 no 100.0 0.0 0.000 0.730 0.730 6 0 yes 1.367 6 13
1 47 VAL QG 1 no 100.0 100.0 0.832 0.832 0.000 11 0 no 0.014 0 0
1 48 TYR QB 44 no 90.0 53.4 0.376 0.703 0.328 4 0 yes 0.757 0 15
1 50 LYS QD 107 no 80.0 50.2 0.022 0.044 0.022 1 0 no 0.583 0 2
1 53 GLU QB 43 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.220 0 0
1 55 GLY QA 7 yes 100.0 99.5 2.121 2.132 0.011 7 0 no 0.179 0 0
1 56 GLN QE 27 yes 75.0 93.6 0.335 0.358 0.023 5 0 no 0.622 0 1
1 57 TYR QB 26 no 30.0 47.0 0.081 0.172 0.091 5 0 yes 1.230 1 4
1 58 LEU QB 25 no 5.0 46.3 0.016 0.035 0.019 5 0 no 0.549 0 1
1 58 LEU QD 106 no 5.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 60 MET QB 42 no 70.0 31.3 0.646 2.067 1.421 4 0 yes 1.861 12 17
1 60 MET QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 24 no 50.0 5.4 0.177 3.273 3.096 5 0 yes 1.924 23 35
1 63 ASP QB 80 yes 100.0 97.8 0.417 0.426 0.009 2 0 no 0.259 0 0
1 64 GLY QA 13 yes 100.0 100.0 0.281 0.281 0.000 6 0 no 0.030 0 0
1 65 LEU QD 54 yes 95.0 80.0 0.115 0.143 0.029 3 0 no 0.757 0 1
1 66 LEU QB 35 no 100.0 99.2 0.095 0.096 0.001 5 3 no 0.166 0 0
1 66 LEU QD 2 no 65.0 22.6 0.418 1.849 1.431 10 3 yes 2.015 8 15
1 68 GLY QA 23 yes 90.0 96.7 1.194 1.236 0.041 5 0 no 0.653 0 2
1 69 SER QB 41 no 90.0 0.0 0.000 1.169 1.169 4 0 yes 1.382 6 22
1 70 GLN QB 79 no 100.0 0.0 0.000 0.157 0.157 2 0 no 0.731 0 6
1 70 GLN QG 78 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.291 0 0
1 72 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 75 GLU QB 12 no 100.0 98.3 4.994 5.081 0.086 6 0 no 0.435 0 0
1 75 GLU QG 40 no 100.0 0.0 0.000 0.363 0.363 4 0 no 0.783 0 14
1 76 CYS QB 11 no 100.0 0.0 0.000 0.569 0.569 6 0 yes 1.147 2 13
1 77 LEU QD 9 no 5.0 99.3 0.136 0.137 0.001 7 1 no 0.096 0 0
1 78 PHE QB 3 no 45.0 78.4 0.394 0.502 0.108 8 0 yes 1.255 6 9
1 80 GLU QB 22 no 60.0 81.5 0.425 0.522 0.097 5 0 yes 1.323 6 10
1 81 ARG QG 104 no 35.0 30.1 0.209 0.694 0.485 1 0 yes 1.606 6 7
1 82 LEU QB 39 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.174 0 0
1 83 GLU QB 77 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.334 0 0
1 88 ASN QB 21 no 90.0 58.9 1.272 2.158 0.886 5 0 yes 1.144 7 26
1 88 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 ILE QG 20 no 45.0 13.4 0.195 1.459 1.264 5 0 yes 1.222 12 26
1 92 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 93 LYS QB 50 yes 90.0 65.4 1.860 2.846 0.986 4 1 yes 1.809 3 5
1 93 LYS QE 101 no 70.0 60.4 0.473 0.783 0.310 1 0 yes 1.641 8 9
1 93 LYS QG 93 yes 80.0 80.0 1.951 2.438 0.487 2 1 yes 1.865 3 3
1 94 LYS QB 38 yes 75.0 67.4 0.177 0.263 0.086 4 0 no 0.900 0 1
1 94 LYS QG 10 no 80.0 55.7 0.730 1.312 0.582 6 0 yes 1.736 4 6
1 97 GLU QG 37 no 0.0 0.0 0.000 0.040 0.040 4 0 no 0.614 0 1
1 98 LYS QB 6 no 75.0 92.5 2.097 2.266 0.169 7 0 no 0.790 0 6
1 98 LYS QE 76 no 0.0 0.0 0.000 0.430 0.430 2 0 yes 1.237 4 10
1 99 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 TRP QB 19 no 90.0 91.6 0.676 0.738 0.062 5 0 no 0.870 0 2
1 101 PHE QB 53 yes 100.0 100.0 0.447 0.448 0.000 3 0 no 0.067 0 0
1 103 GLY QA 75 no 100.0 0.0 0.000 0.076 0.076 2 0 no 0.395 0 0
1 104 LEU QD 52 no 35.0 10.4 0.159 1.529 1.370 3 0 yes 2.604 6 6
1 105 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 LYS QB 98 yes 100.0 99.7 2.207 2.214 0.007 1 0 no 0.170 0 0
1 106 LYS QE 74 no 55.0 24.2 0.102 0.423 0.320 2 0 yes 1.438 4 7
1 106 LYS QG 97 yes 75.0 63.3 0.102 0.161 0.059 1 0 no 0.559 0 3
1 107 ASN QB 96 no 80.0 61.5 0.491 0.797 0.307 1 0 yes 1.772 2 3
1 111 LYS QD 73 no 40.0 39.9 0.067 0.167 0.100 2 0 yes 1.225 1 2
1 112 ARG QG 72 no 85.0 38.6 1.367 3.543 2.176 2 0 yes 4.177 4 6
1 113 GLY QA 36 no 100.0 99.2 3.132 3.156 0.024 4 0 no 0.260 0 0
1 115 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 ARG QD 70 no 100.0 0.0 0.000 0.407 0.407 2 0 yes 1.468 2 8
1 118 TYR QB 95 yes 90.0 90.1 0.114 0.127 0.013 1 0 no 0.309 0 0
1 119 GLY QA 18 yes 100.0 99.7 5.752 5.772 0.020 5 0 no 0.189 0 0
1 120 GLN QB 17 no 100.0 99.7 5.373 5.391 0.018 5 0 no 0.190 0 0
1 121 LYS QB 69 no 70.0 86.8 0.067 0.077 0.010 2 0 no 0.354 0 0
1 123 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PHE QB 5 yes 75.0 84.7 2.012 2.376 0.364 7 0 yes 1.224 5 6
1 126 LEU QB 51 no 100.0 43.5 0.029 0.067 0.038 3 0 no 0.659 0 1
1 126 LEU QD 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 129 PRO QB 67 yes 100.0 99.9 2.576 2.578 0.002 2 0 no 0.090 0 0
1 132 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 ASP QB 65 no 0.0 0.0 0.000 0.014 0.014 2 0 no 0.340 0 0
stop_
save_