Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
529420 | 2lkl RC | 16911 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lkl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_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 39
_Stereo_assign_list.Total_e_low_states 0.526
_Stereo_assign_list.Total_e_high_states 90.470
_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 3 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 MET QG 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LYS QG 54 no 10.3 30.5 0.001 0.002 0.001 12 0 no 0.083 0 0
1 9 PHE QB 9 no 100.0 99.8 4.076 4.084 0.008 34 12 no 0.159 0 0
1 11 ASP QB 85 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.000 0 0
1 12 ASP QB 73 no 100.0 100.0 1.793 1.793 0.000 6 0 no 0.000 0 0
1 13 GLU QB 21 no 100.0 97.1 1.797 1.850 0.053 24 4 no 0.193 0 0
1 13 GLU QG 46 no 53.8 99.4 0.116 0.117 0.001 14 0 no 0.074 0 0
1 14 TRP QB 8 no 100.0 99.4 1.970 1.982 0.012 34 8 no 0.143 0 0
1 15 ASN QB 19 no 100.0 99.6 6.376 6.405 0.028 26 10 no 0.163 0 0
1 15 ASN QD 30 no 100.0 99.7 0.476 0.478 0.001 20 8 no 0.094 0 0
1 16 GLN QE 45 no 100.0 99.4 1.964 1.976 0.012 14 0 no 0.250 0 0
1 17 LEU QB 17 no 100.0 99.8 0.775 0.777 0.002 28 6 no 0.085 0 0
1 17 LEU QD 5 no 100.0 98.4 1.164 1.184 0.019 42 8 no 0.228 0 0
1 18 LYS QB 53 no 100.0 100.0 0.024 0.024 0.000 12 0 no 0.000 0 0
1 18 LYS QE 16 no 84.6 97.1 0.770 0.793 0.023 28 0 no 0.166 0 0
1 19 GLN QE 13 no 100.0 99.6 0.624 0.627 0.003 30 6 no 0.123 0 0
1 20 ASP QB 25 no 100.0 99.8 4.844 4.854 0.010 22 8 no 0.094 0 0
1 21 PHE QB 12 no 97.4 27.1 0.003 0.012 0.009 32 12 no 0.140 0 0
1 22 ILE QG 72 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.127 0 0
1 24 GLY QA 63 no 10.3 44.5 0.008 0.018 0.010 10 6 no 0.297 0 0
1 26 LEU QB 58 no 23.1 100.0 0.021 0.021 0.000 12 8 no 0.000 0 0
1 26 LEU QD 7 no 100.0 100.0 4.701 4.702 0.001 36 10 no 0.096 0 0
1 27 GLU QG 75 no 41.0 98.6 0.672 0.681 0.009 6 6 no 0.297 0 0
1 28 ASN QD 48 no 25.6 98.7 0.518 0.525 0.007 14 6 no 0.198 0 0
1 29 GLU QB 79 no 100.0 99.6 2.389 2.399 0.010 4 0 no 0.172 0 0
1 29 GLU QG 84 no 23.1 100.0 0.067 0.067 0.000 2 0 no 0.000 0 0
1 30 GLN QB 59 no 46.2 100.0 1.030 1.030 0.000 10 4 no 0.032 0 0
1 33 LEU QB 55 no 79.5 98.4 0.820 0.834 0.013 12 2 no 0.246 0 0
1 33 LEU QD 38 no 38.5 98.9 0.088 0.089 0.001 16 2 no 0.110 0 0
1 34 VAL QG 11 no 97.4 99.5 3.876 3.895 0.019 32 6 no 0.281 0 0
1 36 LYS QG 71 no 17.9 100.0 0.009 0.009 0.000 6 0 no 0.000 0 0
1 37 LEU QB 29 no 12.8 99.0 0.038 0.038 0.000 20 8 no 0.087 0 0
1 37 LEU QD 15 no 100.0 99.7 3.930 3.943 0.013 30 12 no 0.157 0 0
1 39 ASN QD 83 no 12.8 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 35 no 89.7 99.5 2.901 2.916 0.015 18 6 no 0.221 0 0
1 42 PRO QB 62 no 94.9 99.6 0.790 0.793 0.003 10 6 no 0.106 0 0
1 42 PRO QD 26 no 7.7 100.0 0.007 0.007 0.000 22 12 no 0.000 0 0
1 43 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 44 MET QG 70 no 100.0 100.0 0.007 0.007 0.000 6 0 no 0.233 0 0
1 45 ASN QD 47 no 7.7 76.0 0.008 0.010 0.002 14 4 no 0.090 0 0
1 46 GLN QE 22 no 100.0 0.0 0.000 0.020 0.020 24 8 no 0.253 0 0
1 47 LEU QB 57 no 66.7 100.0 0.475 0.475 0.000 12 6 no 0.000 0 0
1 47 LEU QD 6 no 100.0 10.6 0.001 0.009 0.008 36 10 no 0.156 0 0
1 49 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 49 LEU QD 56 no 43.6 98.5 0.035 0.036 0.001 12 6 no 0.096 0 0
1 50 LEU QB 40 no 82.1 100.0 0.035 0.035 0.000 16 6 no 0.000 0 0
1 50 LEU QD 4 no 61.5 93.3 0.447 0.479 0.032 46 12 no 0.268 0 0
1 51 HIS QB 36 no 100.0 1.4 0.000 0.007 0.007 16 0 no 0.083 0 0
1 52 LYS QG 52 no 5.1 38.0 0.001 0.001 0.001 12 0 no 0.096 0 0
1 53 TRP QB 34 no 89.7 99.6 0.838 0.842 0.004 18 2 no 0.128 0 0
1 54 LEU QB 14 no 100.0 100.0 0.029 0.029 0.000 30 10 no 0.156 0 0
1 54 LEU QD 1 no 100.0 99.9 23.266 23.301 0.035 76 22 no 0.228 0 0
1 55 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 56 ARG QB 51 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.193 0 0
1 57 HIS QB 24 no 100.0 45.4 0.001 0.002 0.001 22 6 no 0.095 0 0
1 58 ARG QB 20 no 100.0 100.0 1.600 1.600 0.000 24 4 no 0.048 0 0
1 58 ARG QD 67 no 100.0 98.5 1.621 1.646 0.025 8 4 no 0.231 0 0
1 58 ARG QG 18 no 100.0 98.2 0.335 0.341 0.006 26 0 no 0.132 0 0
1 60 MET QB 43 no 33.3 97.5 0.196 0.202 0.005 14 0 no 0.123 0 0
1 60 MET QG 33 no 53.8 93.0 0.036 0.039 0.003 18 0 no 0.187 0 0
1 61 CYS QB 27 no 100.0 99.8 0.409 0.410 0.001 20 0 no 0.092 0 0
1 62 GLU QG 69 no 25.6 100.0 0.223 0.223 0.000 6 0 no 0.003 0 0
1 63 LYS QB 78 no 97.4 99.7 0.022 0.022 0.000 4 0 no 0.035 0 0
1 63 LYS QG 42 no 79.5 99.9 1.129 1.130 0.001 14 0 no 0.096 0 0
1 65 LYS QB 68 no 12.8 100.0 0.005 0.005 0.000 6 0 no 0.000 0 0
1 66 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QG 50 no 15.4 56.6 0.043 0.075 0.033 12 0 no 0.231 0 0
1 68 GLU QG 76 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.220 0 0
1 69 ASP QB 32 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.052 0 0
1 70 ILE QG 31 no 100.0 99.6 0.729 0.732 0.003 18 0 no 0.158 0 0
1 71 LEU QB 23 no 100.0 96.9 0.907 0.936 0.029 24 16 no 0.155 0 0
1 71 LEU QD 3 no 97.4 99.9 2.307 2.310 0.003 50 24 no 0.131 0 0
1 73 LYS QB 65 no 100.0 99.6 0.934 0.937 0.003 8 0 no 0.114 0 0
1 73 LYS QG 49 no 87.2 5.4 0.000 0.001 0.001 12 0 no 0.093 0 0
1 74 LEU QB 41 no 100.0 100.0 0.014 0.014 0.000 16 10 no 0.000 0 0
1 74 LEU QD 2 no 100.0 99.7 2.078 2.085 0.007 68 20 no 0.177 0 0
1 75 ASN QB 28 no 100.0 100.0 3.079 3.079 0.000 20 8 no 0.000 0 0
1 75 ASN QD 10 no 100.0 0.0 0.000 0.001 0.001 34 20 no 0.094 0 0
1 77 GLN QB 64 no 97.4 90.1 0.008 0.009 0.001 8 0 no 0.119 0 0
1 77 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 TRP QB 37 no 38.5 100.0 0.382 0.382 0.000 16 2 no 0.000 0 0
1 79 ASN QB 39 no 25.6 100.0 0.006 0.006 0.000 16 4 no 0.000 0 0
1 79 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 81 ASP QB 80 no 38.5 95.3 0.086 0.090 0.004 2 0 no 0.204 0 0
stop_
save_