Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
591096 | 2mu4 RC | 25168 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mu4
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 0.121
_Stereo_assign_list.Total_e_high_states 65.950
_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 LYS QG 57 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.107 0 0
1 6 GLN QB 13 no 100.0 99.9 1.022 1.023 0.001 16 0 no 0.128 0 0
1 7 TYR QB 56 no 60.0 100.0 0.047 0.047 0.000 6 0 no 0.011 0 0
1 8 LYS QB 41 no 100.0 99.9 1.681 1.683 0.002 9 1 no 0.118 0 0
1 8 LYS QG 49 no 50.0 100.0 0.101 0.101 0.000 7 1 no 0.000 0 0
1 10 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.044 0 0
1 11 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 TYR QB 11 no 85.0 99.9 0.566 0.566 0.000 17 0 no 0.043 0 0
1 16 LEU QB 6 no 100.0 99.7 0.789 0.791 0.002 22 4 no 0.100 0 0
1 16 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 17 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 19 ASN QB 44 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.072 0 0
1 20 PHE QB 1 no 100.0 99.2 0.752 0.757 0.006 28 11 no 0.155 0 0
1 21 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 66 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.085 0 0
1 25 ASN QB 65 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.108 0 0
1 28 LEU QB 15 no 100.0 98.9 0.282 0.285 0.003 16 3 no 0.114 0 0
1 28 LEU QD 3 no 100.0 100.0 3.390 3.390 0.000 23 7 no 0.057 0 0
1 29 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QG 55 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.083 0 0
1 32 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 32 GLN QG 35 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.103 0 0
1 35 GLN QB 70 no 100.0 100.0 0.022 0.022 0.000 3 0 no 0.000 0 0
1 35 GLN QG 34 no 100.0 99.9 1.138 1.139 0.001 10 0 no 0.087 0 0
1 37 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 54 no 80.0 98.6 0.042 0.042 0.001 6 0 no 0.104 0 0
1 41 SER QB 43 no 100.0 99.3 0.542 0.546 0.004 8 0 no 0.127 0 0
1 45 ASP QB 64 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 48 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASN QB 7 no 100.0 99.9 1.420 1.422 0.002 21 2 no 0.111 0 0
1 50 LYS QB 28 no 100.0 98.7 0.608 0.616 0.008 11 0 no 0.168 0 0
1 50 LYS QG 23 no 100.0 99.8 2.040 2.044 0.004 13 0 no 0.111 0 0
1 51 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLY QA 33 no 90.0 94.9 0.133 0.140 0.007 10 0 no 0.212 0 0
1 55 ASP QB 18 no 90.0 99.5 0.479 0.481 0.002 15 1 no 0.112 0 0
1 57 GLU QG 27 no 100.0 100.0 0.586 0.586 0.000 12 1 no 0.000 0 0
1 59 VAL QG 20 no 100.0 100.0 4.976 4.976 0.000 14 3 no 0.033 0 0
1 60 SER QB 10 no 5.0 0.0 0.000 0.006 0.006 18 0 no 0.222 0 0
1 62 SER QB 69 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.105 0 0
1 63 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 32 no 95.0 99.2 0.273 0.275 0.002 10 0 no 0.130 0 0
1 68 ASP QB 37 no 60.0 99.9 1.335 1.337 0.001 10 2 no 0.105 0 0
1 69 SER QB 26 no 95.0 99.9 0.617 0.618 0.001 12 0 no 0.084 0 0
1 70 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 LEU QD 5 no 100.0 100.0 20.001 20.002 0.002 22 1 no 0.103 0 0
1 71 GLN QB 19 no 90.0 99.8 0.333 0.334 0.001 15 5 no 0.096 0 0
1 72 VAL QG 25 no 100.0 99.9 1.459 1.460 0.001 13 2 no 0.160 0 0
1 74 MET QB 17 no 100.0 100.0 2.423 2.423 0.000 15 0 no 0.056 0 0
1 74 MET QG 2 no 100.0 99.9 0.958 0.959 0.001 27 3 no 0.058 0 0
1 75 LYS QB 31 no 20.0 98.9 0.127 0.128 0.001 10 0 no 0.140 0 0
1 75 LYS QD 73 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 75 LYS QG 36 no 60.0 99.4 0.670 0.674 0.004 10 1 no 0.137 0 0
1 76 LYS QB 14 no 35.0 98.3 0.086 0.088 0.001 16 3 no 0.092 0 0
1 76 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 76 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.086 0 0
1 78 PRO QB 52 no 55.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0
1 78 PRO QD 42 no 100.0 99.8 1.012 1.014 0.002 8 0 no 0.103 0 0
1 83 ARG QB 40 no 50.0 99.7 0.008 0.008 0.000 9 0 no 0.022 0 0
1 83 ARG QD 30 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.091 0 0
1 84 ILE QG 48 no 100.0 100.0 3.638 3.640 0.001 7 1 no 0.063 0 0
1 87 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 88 TYR QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 89 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 38 no 100.0 99.8 0.792 0.794 0.001 10 4 no 0.093 0 0
1 93 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 58 no 80.0 98.1 0.130 0.133 0.003 5 0 no 0.118 0 0
1 96 ARG QD 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 ARG QG 61 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 98 SER QB 60 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.069 0 0
1 100 LEU QB 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.082 0 0
1 102 GLY QA 8 no 100.0 99.2 1.422 1.434 0.012 21 5 no 0.142 0 0
1 104 ILE QG 22 no 100.0 100.0 3.059 3.059 0.000 13 0 no 0.058 0 0
1 105 GLU QB 24 no 100.0 100.0 0.441 0.441 0.000 13 2 no 0.000 0 0
1 105 GLU QG 9 no 100.0 99.9 1.191 1.193 0.002 20 6 no 0.084 0 0
1 106 GLY QA 16 no 100.0 99.5 0.871 0.875 0.004 16 6 no 0.116 0 0
1 107 ASN QB 4 no 100.0 99.8 0.633 0.635 0.001 22 1 no 0.143 0 0
1 108 ILE QG 12 no 100.0 100.0 1.768 1.768 0.000 16 0 no 0.051 0 0
1 109 ARG QG 29 no 100.0 99.7 1.924 1.930 0.006 11 4 no 0.116 0 0
stop_
save_