Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
436497 | 2k17 RC | 15671 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k17
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.842
_Stereo_assign_list.Total_e_high_states 78.962
_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 ARG QB 4 no 100.0 30.9 0.773 2.501 1.728 22 4 yes 1.810 12 25
1 2 ARG QD 29 no 5.0 100.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 5 GLN QB 6 no 90.0 100.0 1.050 1.050 0.000 21 10 no 0.077 0 0
1 5 GLN QE 30 no 10.0 65.0 0.016 0.025 0.009 11 8 no 0.135 0 0
1 5 GLN QG 2 no 95.0 97.9 0.121 0.123 0.003 25 14 no 0.093 0 0
1 8 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 8 ARG QG 28 no 25.0 82.6 0.004 0.005 0.001 12 4 no 0.077 0 0
1 9 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 9 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 10 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
2 8 TYR QB 34 no 100.0 99.1 1.078 1.088 0.010 10 0 no 0.156 0 0
2 9 VAL QG 3 no 0.0 0.0 0.000 0.001 0.001 24 8 no 0.077 0 0
2 10 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 ARG QG 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
2 12 ASP QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
2 13 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
2 14 TRP QB 20 no 100.0 99.2 0.582 0.586 0.004 13 2 no 0.096 0 0
2 15 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
2 16 ASN QB 37 no 100.0 100.0 0.811 0.811 0.000 10 2 no 0.000 0 0
2 16 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 17 GLN QB 14 no 100.0 100.0 0.948 0.948 0.000 15 5 no 0.055 0 0
2 17 GLN QE 40 no 40.0 98.5 0.019 0.019 0.000 10 7 no 0.056 0 0
2 17 GLN QG 25 no 100.0 99.8 2.085 2.089 0.004 12 2 no 0.081 0 0
2 18 ILE QG 32 no 100.0 100.0 1.576 1.576 0.000 10 0 no 0.010 0 0
2 19 TRP QB 47 no 100.0 100.0 0.232 0.232 0.000 8 0 no 0.000 0 0
2 20 ILE QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
2 21 CYS QB 9 no 100.0 100.0 0.847 0.847 0.000 16 0 no 0.025 0 0
2 22 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 22 PRO QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 22 PRO QG 63 no 80.0 98.9 0.015 0.015 0.000 6 2 no 0.042 0 0
2 23 GLY QA 84 no 100.0 100.0 0.158 0.158 0.000 4 3 no 0.027 0 0
2 24 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 25 ASN QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
2 26 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
2 26 LYS QG 61 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.063 0 0
2 27 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 27 PRO QD 10 no 100.0 99.8 1.399 1.401 0.002 16 4 no 0.107 0 0
2 28 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.075 0 0
2 30 GLY QA 56 no 15.0 99.7 0.004 0.004 0.000 6 0 no 0.011 0 0
2 31 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.086 0 0
2 32 PRO QB 42 no 90.0 100.0 0.161 0.161 0.000 9 2 no 0.015 0 0
2 32 PRO QD 49 no 100.0 50.4 0.001 0.002 0.001 8 6 no 0.086 0 0
2 32 PRO QG 65 no 100.0 99.0 0.135 0.137 0.001 6 6 no 0.093 0 0
2 33 MET QB 24 no 100.0 100.0 0.772 0.772 0.000 12 1 no 0.024 0 0
2 33 MET QG 15 no 100.0 99.5 0.689 0.693 0.003 14 0 no 0.146 0 0
2 34 ILE QG 5 no 100.0 99.7 0.426 0.427 0.001 21 3 no 0.067 0 0
2 35 GLY QA 36 no 100.0 99.9 0.897 0.898 0.001 10 1 no 0.093 0 0
2 36 CYS QB 7 no 100.0 99.6 2.838 2.849 0.011 20 2 no 0.148 0 0
2 37 ASP QB 12 no 100.0 99.8 1.259 1.262 0.003 15 2 no 0.085 0 0
2 38 ASP QB 27 no 100.0 99.7 0.446 0.447 0.002 12 3 no 0.079 0 0
2 39 CYS QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 40 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
2 41 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.042 0 0
2 42 TRP QB 41 no 100.0 100.0 0.892 0.892 0.000 9 1 no 0.000 0 0
2 43 TYR QB 21 no 100.0 100.0 0.328 0.328 0.000 13 4 no 0.000 0 0
2 44 HIS QB 44 no 100.0 100.0 0.732 0.732 0.000 9 4 no 0.034 0 0
2 45 TRP QB 22 no 100.0 100.0 1.469 1.469 0.000 13 5 no 0.006 0 0
2 46 PRO QB 91 no 100.0 100.0 0.164 0.164 0.000 2 0 no 0.000 0 0
2 46 PRO QD 43 no 100.0 100.0 0.893 0.893 0.000 9 4 no 0.008 0 0
2 46 PRO QG 86 no 100.0 99.9 0.238 0.238 0.000 3 1 no 0.034 0 0
2 47 CYS QB 17 no 100.0 100.0 2.906 2.907 0.001 14 7 no 0.071 0 0
2 48 VAL QG 1 no 100.0 100.0 35.376 35.379 0.003 48 13 no 0.074 0 0
2 50 ILE QG 19 no 100.0 100.0 0.147 0.147 0.000 13 2 no 0.000 0 0
2 51 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 51 MET QG 74 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
2 54 PRO QB 67 no 100.0 77.2 0.002 0.002 0.001 5 4 no 0.192 0 0
2 54 PRO QD 8 no 90.0 93.8 0.050 0.054 0.003 17 2 no 0.103 0 0
2 54 PRO QG 35 no 90.0 99.5 0.170 0.171 0.001 10 1 no 0.054 0 0
2 55 PRO QB 55 no 95.0 99.6 0.398 0.399 0.001 6 0 no 0.152 0 0
2 55 PRO QD 39 no 100.0 99.8 0.930 0.932 0.002 10 5 no 0.080 0 0
2 55 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.046 0 0
2 56 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 56 GLU QG 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
2 57 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 57 GLU QG 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 58 MET QB 53 no 90.0 87.3 0.094 0.108 0.014 6 0 no 0.374 0 0
2 59 GLN QB 26 no 100.0 99.4 0.664 0.668 0.004 12 3 no 0.135 0 0
2 59 GLN QE 83 no 100.0 99.8 1.669 1.673 0.004 4 3 no 0.206 0 0
2 59 GLN QG 71 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.103 0 0
2 60 TRP QB 18 no 100.0 100.0 1.372 1.372 0.000 13 1 no 0.006 0 0
2 61 PHE QB 11 no 100.0 100.0 2.927 2.928 0.000 15 2 no 0.081 0 0
2 62 CYS QB 16 no 100.0 99.9 0.604 0.605 0.001 14 4 no 0.056 0 0
2 63 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 PRO QG 66 no 100.0 100.0 2.041 2.042 0.000 5 2 no 0.041 0 0
2 64 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 64 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 CYS QB 13 no 100.0 99.4 1.508 1.516 0.008 15 3 no 0.138 0 0
2 67 ASN QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
2 68 LYS QB 31 no 100.0 99.8 0.750 0.752 0.001 10 0 no 0.101 0 0
2 68 LYS QG 23 no 100.0 99.9 1.456 1.457 0.001 12 0 no 0.052 0 0
2 69 ILE QG 51 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
2 70 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
2 72 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
stop_
save_