Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447334 | 2kpj RC | 16557 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kpj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_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 0.261
_Stereo_assign_list.Total_e_high_states 32.674
_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 6 GLN QB 39 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 6 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 7 LYS QB 38 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.179 0 0
1 9 ILE QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PHE QB 23 no 100.0 100.0 0.279 0.279 0.000 8 0 no 0.000 0 0
1 11 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 GLU QB 37 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.349 0 0
1 13 ASN QB 8 no 100.0 99.8 0.206 0.207 0.001 12 2 no 0.066 0 0
1 14 LEU QB 48 no 100.0 100.0 0.239 0.239 0.000 5 0 no 0.000 0 0
1 14 LEU QD 3 no 100.0 100.0 6.026 6.026 0.000 23 3 no 0.033 0 0
1 15 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 15 ASN QD 43 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.110 0 0
1 17 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 ILE QG 13 no 100.0 99.9 0.583 0.584 0.001 10 0 no 0.050 0 0
1 20 LYS QB 22 no 100.0 0.0 0.000 0.012 0.012 8 0 no 0.156 0 0
1 21 SER QB 35 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.191 0 0
1 22 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 23 LYS QB 34 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.217 0 0
1 25 GLN QB 14 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.111 0 0
1 25 GLN QE 70 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.049 0 0
1 25 GLN QG 12 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.038 0 0
1 26 LEU QB 63 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.349 0 0
1 26 LEU QD 6 no 30.0 90.6 0.015 0.017 0.002 13 4 no 0.114 0 0
1 27 GLU QB 33 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.177 0 0
1 27 GLU QG 62 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.249 0 0
1 28 ILE QG 47 no 100.0 100.0 0.070 0.070 0.000 5 0 no 0.000 0 0
1 30 LYS QG 61 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.135 0 0
1 32 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 34 VAL QG 2 no 100.0 100.0 3.377 3.377 0.000 25 4 no 0.030 0 0
1 35 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 PRO QB 44 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.114 0 0
1 37 GLN QB 59 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.159 0 0
1 37 GLN QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 PHE QB 11 no 90.0 87.8 0.084 0.096 0.012 11 2 no 0.180 0 0
1 40 ASN QB 31 no 100.0 100.0 0.205 0.205 0.000 6 0 no 0.027 0 0
1 40 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 42 TRP QB 17 no 100.0 100.0 0.133 0.133 0.000 9 2 no 0.021 0 0
1 43 CYS QB 25 no 90.0 95.9 0.087 0.091 0.004 8 2 no 0.214 0 0
1 44 LYS QB 10 no 95.0 96.0 0.415 0.432 0.017 11 2 no 0.193 0 0
1 44 LYS QG 26 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.381 0 0
1 45 GLY QA 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 46 ILE QG 42 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.109 0 0
1 48 ILE QG 49 no 95.0 68.0 0.003 0.004 0.001 5 1 no 0.086 0 0
1 49 PRO QB 19 no 100.0 99.6 1.184 1.188 0.004 9 4 no 0.099 0 0
1 49 PRO QD 7 no 100.0 99.6 1.274 1.279 0.005 12 2 no 0.086 0 0
1 49 PRO QG 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.008 0 0
1 50 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 51 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 53 LYS QB 15 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.042 0 0
1 54 VAL QG 1 no 100.0 100.0 11.173 11.173 0.000 26 10 no 0.021 0 0
1 55 GLN QE 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 55 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QB 18 no 100.0 99.7 0.788 0.790 0.003 9 3 no 0.058 0 0
1 57 LEU QD 5 no 100.0 100.0 2.102 2.102 0.000 17 0 no 0.000 0 0
1 59 ASP QB 30 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 60 TYR QB 21 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.112 0 0
1 61 PHE QB 9 no 100.0 97.3 0.142 0.145 0.004 11 2 no 0.097 0 0
1 62 ASN QB 57 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 63 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 64 ASN QB 27 no 100.0 98.7 0.115 0.116 0.001 7 0 no 0.088 0 0
1 65 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 67 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 68 LEU QB 16 no 100.0 100.0 0.413 0.413 0.000 9 0 no 0.021 0 0
1 68 LEU QD 4 no 100.0 100.0 3.213 3.213 0.000 22 5 no 0.012 0 0
1 69 ILE QG 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 70 GLU QB 56 no 0.0 0.0 0.000 0.040 0.040 4 0 no 0.224 0 0
1 70 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 71 ASP QB 20 no 25.0 99.9 0.093 0.093 0.000 8 0 no 0.030 0 0
1 72 LYS QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LYS QB 55 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.166 0 0
1 73 LYS QG 54 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.193 0 0
1 74 LEU QB 53 no 100.0 87.1 0.163 0.187 0.024 4 0 no 0.186 0 0
1 74 LEU QD 46 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.000 0 0
1 75 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ILE QG 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 82 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 80 PRO QD 71 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.032 0 0
1 81 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 82 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_