Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556047 | 2lvs RC | 18589 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvs
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 0.024
_Stereo_assign_list.Total_e_high_states 187.311
_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 PRO QB 31 no 100.0 100.0 4.012 4.012 0.000 10 4 no 0.000 0 0
1 4 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ASN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 LEU QB 28 no 100.0 100.0 1.012 1.012 0.000 10 1 no 0.010 0 0
1 9 ASP QB 35 no 100.0 100.0 2.759 2.759 0.000 8 1 no 0.002 0 0
1 10 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 GLU QG 27 no 100.0 100.0 1.154 1.154 0.000 10 1 no 0.017 0 0
1 13 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 13 LYS QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 13 LYS QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 14 LEU QB 8 no 100.0 100.0 3.982 3.982 0.000 19 5 no 0.014 0 0
1 14 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.001 0 0
1 15 TYR QB 2 no 100.0 100.0 6.381 6.381 0.001 26 8 no 0.042 0 0
1 16 LYS QB 82 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.041 0 0
1 16 LYS QD 77 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 19 VAL QG 11 no 100.0 100.0 24.039 24.039 0.000 18 7 no 0.033 0 0
1 20 PRO QB 40 no 100.0 100.0 4.141 4.141 0.001 7 3 no 0.060 0 0
1 20 PRO QD 39 no 100.0 99.9 1.366 1.367 0.001 7 3 no 0.043 0 0
1 21 VAL QG 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.002 0 0
1 22 LYS QB 64 no 100.0 100.0 1.522 1.523 0.001 4 1 no 0.060 0 0
1 23 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 24 ILE QG 9 no 100.0 100.0 2.854 2.855 0.001 19 6 no 0.043 0 0
1 26 LYS QB 38 no 100.0 100.0 3.338 3.338 0.000 7 1 no 0.021 0 0
1 26 LYS QG 44 no 100.0 100.0 1.788 1.788 0.000 6 1 no 0.000 0 0
1 27 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.001 0 0
1 30 ASN QB 5 no 100.0 100.0 2.259 2.259 0.000 21 4 no 0.020 0 0
1 31 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 MET QG 23 no 100.0 100.0 0.791 0.791 0.000 11 2 no 0.002 0 0
1 35 VAL QG 4 no 100.0 100.0 16.480 16.486 0.006 22 5 no 0.085 0 0
1 36 TYR QB 14 no 100.0 99.8 3.168 3.175 0.007 15 2 no 0.085 0 0
1 39 LEU QB 16 no 100.0 100.0 2.017 2.017 0.000 15 7 no 0.010 0 0
1 39 LEU QD 1 no 100.0 100.0 24.153 24.153 0.000 27 9 no 0.018 0 0
1 40 GLU QG 12 no 100.0 100.0 5.778 5.778 0.000 17 5 no 0.025 0 0
1 41 LYS QB 50 no 100.0 100.0 0.675 0.675 0.000 5 1 no 0.000 0 0
1 41 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 41 LYS QG 63 no 100.0 100.0 0.356 0.356 0.000 4 1 no 0.000 0 0
1 42 LEU QB 7 no 100.0 100.0 2.448 2.448 0.000 19 5 no 0.006 0 0
1 42 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 MET QB 10 no 100.0 100.0 4.740 4.741 0.000 19 7 no 0.019 0 0
1 45 MET QG 18 no 100.0 100.0 2.906 2.906 0.000 13 1 no 0.005 0 0
1 46 GLY QA 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ARG QB 25 no 100.0 100.0 0.397 0.397 0.000 11 3 no 0.026 0 0
1 47 ARG QD 15 no 100.0 100.0 2.123 2.123 0.000 15 6 no 0.015 0 0
1 47 ARG QG 36 no 100.0 100.0 0.722 0.722 0.000 8 3 no 0.000 0 0
1 48 ILE QG 3 no 100.0 100.0 8.156 8.157 0.001 23 5 no 0.041 0 0
1 49 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 64 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 48 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 ARG QD 32 no 100.0 100.0 2.541 2.541 0.000 9 3 no 0.005 0 0
1 70 ARG QG 33 no 100.0 100.0 1.439 1.439 0.000 8 0 no 0.019 0 0
1 72 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 72 LEU QD 6 no 100.0 100.0 16.513 16.513 0.000 21 7 no 0.011 0 0
1 73 TYR QB 24 no 100.0 100.0 2.034 2.034 0.000 11 3 no 0.000 0 0
1 74 LEU QD 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLY QA 62 no 100.0 100.0 1.506 1.506 0.000 4 1 no 0.000 0 0
1 79 VAL QG 13 no 100.0 100.0 11.815 11.815 0.000 15 2 no 0.002 0 0
1 80 TYR QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QB 26 no 100.0 100.0 0.776 0.776 0.000 10 0 no 0.015 0 0
1 82 ILE QG 21 no 100.0 100.0 0.646 0.646 0.000 12 1 no 0.000 0 0
1 84 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLN QB 20 no 100.0 100.0 4.219 4.219 0.000 12 1 no 0.004 0 0
1 85 GLN QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 86 LEU QB 19 no 100.0 100.0 3.415 3.415 0.000 13 4 no 0.014 0 0
1 86 LEU QD 46 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 88 ARG QB 29 no 100.0 100.0 2.421 2.422 0.000 10 2 no 0.048 0 0
1 88 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 88 ARG QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 93 ILE QG 17 no 100.0 100.0 2.595 2.595 0.000 14 2 no 0.003 0 0
1 97 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LYS QB 49 no 100.0 100.0 0.506 0.506 0.000 5 0 no 0.000 0 0
1 100 LEU QB 22 no 100.0 99.8 1.343 1.345 0.002 11 2 no 0.122 0 0
1 100 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 103 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 104 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_