Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407486 | 1y9o RC | 6398 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1y9o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.3
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.213
_Stereo_assign_list.Total_e_high_states 15.953
_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 TRP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ASP QB 70 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.140 0 0
1 10 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 PHE QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 GLU QB 39 no 100.0 97.4 0.685 0.704 0.018 7 0 no 0.246 0 0
1 14 MET QB 38 no 100.0 0.0 0.000 0.009 0.009 7 0 no 0.258 0 0
1 15 LEU QB 40 no 100.0 99.7 0.745 0.748 0.002 7 2 no 0.101 0 0
1 15 LEU QD 5 no 100.0 0.0 0.000 0.051 0.051 20 2 no 0.680 0 2
1 18 MET QB 37 no 55.0 30.1 0.086 0.286 0.200 7 0 no 0.473 0 0
1 21 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ARG QD 28 no 65.0 28.0 0.005 0.019 0.014 8 0 no 0.272 0 0
1 23 TYR QB 17 no 100.0 67.3 0.094 0.140 0.046 11 0 no 0.271 0 0
1 24 GLY QA 10 no 85.0 99.2 0.019 0.019 0.000 15 7 no 0.047 0 0
1 25 LEU QB 55 no 100.0 95.0 0.347 0.365 0.018 5 0 no 0.155 0 0
1 26 VAL QG 2 no 100.0 89.2 0.149 0.168 0.018 27 7 no 0.315 0 0
1 27 GLN QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLN QE 6 no 100.0 98.3 2.248 2.288 0.040 19 4 no 0.505 0 1
1 27 GLN QG 53 no 100.0 52.9 0.041 0.078 0.037 6 2 no 0.242 0 0
1 28 GLY QA 82 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.118 0 0
1 29 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 PHE QB 50 no 25.0 76.6 0.001 0.002 0.000 6 0 no 0.054 0 0
1 33 LYS QB 27 no 100.0 95.3 0.486 0.510 0.024 8 0 no 0.229 0 0
1 34 PHE QB 16 no 100.0 98.8 0.563 0.571 0.007 11 0 no 0.159 0 0
1 35 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 GLN QB 31 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.154 0 0
1 36 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 36 GLN QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 HIS QB 19 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.178 0 0
1 41 ARG QB 49 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.242 0 0
1 41 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLY QA 65 no 100.0 99.9 0.047 0.047 0.000 4 0 no 0.015 0 0
1 45 LYS QB 9 no 100.0 87.1 0.180 0.207 0.027 16 8 no 0.239 0 0
1 45 LYS QE 34 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 45 LYS QG 64 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.170 0 0
1 46 GLY QA 48 no 100.0 99.1 0.139 0.141 0.001 6 0 no 0.090 0 0
1 47 TYR QB 25 no 100.0 84.5 0.280 0.332 0.052 8 0 no 0.309 0 0
1 49 LYS QB 4 no 90.0 78.8 0.467 0.592 0.125 20 0 no 0.714 0 5
1 49 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 36 no 100.0 87.1 0.295 0.339 0.044 7 0 no 0.494 0 0
1 51 LEU QB 47 no 100.0 96.9 0.371 0.383 0.012 6 0 no 0.157 0 0
1 51 LEU QD 86 no 35.0 100.0 0.059 0.059 0.000 2 2 no 0.000 0 0
1 53 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 78 no 95.0 30.9 0.000 0.000 0.000 2 0 no 0.032 0 0
1 58 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 61 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 61 GLU QG 14 no 100.0 86.0 0.092 0.107 0.015 12 0 no 0.910 0 3
1 62 GLY QA 74 no 70.0 84.3 0.016 0.019 0.003 3 0 no 0.239 0 0
1 63 TYR QB 12 no 100.0 91.7 0.382 0.416 0.035 14 0 no 0.485 0 0
1 65 GLU QB 44 no 65.0 2.3 0.002 0.087 0.085 6 0 no 0.494 0 0
1 65 GLU QG 62 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 67 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.182 0 0
1 68 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 69 LYS QE 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 1 no 10.0 5.4 0.002 0.033 0.031 28 0 no 0.336 0 0
1 71 LEU QB 43 no 60.0 93.8 0.155 0.165 0.010 6 0 no 0.220 0 0
1 71 LEU QD 7 no 100.0 0.0 0.000 0.206 0.206 18 0 no 0.928 0 5
1 73 ARG QB 13 no 100.0 99.9 0.607 0.607 0.000 12 0 no 0.061 0 0
1 73 ARG QD 24 no 100.0 78.6 1.186 1.509 0.323 8 0 no 0.849 0 9
1 75 LYS QB 61 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.173 0 0
1 79 PRO QD 85 no 100.0 0.0 0.000 0.010 0.010 2 2 no 0.533 0 1
1 82 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 VAL QG 71 yes 90.0 85.4 0.557 0.652 0.095 4 2 yes 1.083 1 1
1 84 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 85 LYS QE 32 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 85 LYS QG 23 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.280 0 0
1 86 VAL QG 3 no 100.0 0.0 0.000 0.000 0.000 22 4 no 0.000 0 0
1 87 ASP QB 54 no 100.0 100.0 0.181 0.182 0.000 5 0 no 0.016 0 0
1 88 TYR QB 20 no 55.0 100.0 0.003 0.003 0.000 10 4 no 0.002 0 0
1 90 PHE QB 11 no 95.0 68.6 0.108 0.157 0.049 14 0 no 0.681 0 1
1 91 SER QB 22 no 100.0 96.8 0.599 0.619 0.020 8 0 no 0.186 0 0
1 92 GLU QG 58 no 0.0 0.0 0.000 0.012 0.012 4 0 no 0.295 0 0
1 93 TYR QB 75 no 85.0 100.0 0.538 0.538 0.000 2 0 no 0.000 0 0
1 94 LYS QB 73 no 95.0 98.9 0.069 0.070 0.001 3 0 no 0.125 0 0
1 95 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 96 GLU QB 42 no 90.0 93.6 0.004 0.004 0.000 6 0 no 0.105 0 0
1 97 PHE QB 21 no 100.0 78.3 0.097 0.124 0.027 9 0 no 0.201 0 0
1 98 GLU QG 56 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.242 0 0
1 100 PHE QB 41 no 100.0 100.0 0.019 0.019 0.000 6 0 no 0.000 0 0
1 101 GLU QB 8 yes 100.0 34.0 0.771 2.268 1.497 17 2 yes 1.376 16 18
1 101 GLU QG 52 no 100.0 99.9 0.042 0.042 0.000 6 2 no 0.018 0 0
stop_
save_