Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
542422 | 2ltp RC | 18492 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ltp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.295
_Stereo_assign_list.Total_e_high_states 85.370
_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 19 TRP QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLY QA 25 no 15.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 30 GLY QA 15 no 90.0 99.9 0.097 0.097 0.000 9 0 no 0.040 0 0
1 31 LEU QD 1 no 100.0 99.9 13.132 13.144 0.013 36 7 no 0.184 0 0
1 32 LEU QB 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.042 0 0
1 33 GLU QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 HIS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 23 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.251 0 0
1 37 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 38 TRP QB 8 no 60.0 98.9 0.298 0.302 0.003 13 4 no 0.126 0 0
1 39 SER QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 MET QB 5 no 95.0 100.0 0.270 0.270 0.000 14 2 no 0.046 0 0
1 44 MET QG 17 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.019 0 0
1 46 GLY QA 33 no 100.0 99.9 1.450 1.452 0.002 4 0 no 0.105 0 0
1 47 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 VAL QG 3 no 0.0 0.0 0.000 0.007 0.007 18 4 no 0.144 0 0
1 51 SER QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 PHE QD 38 no 100.0 100.0 5.809 5.809 0.000 3 1 no 0.000 0 0
1 56 PHE QE 47 no 55.0 100.0 0.419 0.419 0.000 1 0 no 0.000 0 0
1 57 TYR QD 37 no 100.0 99.6 7.215 7.248 0.033 4 1 no 0.291 0 0
1 57 TYR QE 26 no 100.0 100.0 24.588 24.593 0.005 6 5 no 0.181 0 0
1 58 PHE QD 27 yes 90.0 88.3 16.489 18.677 2.188 5 0 yes 3.387 8 8
1 58 PHE QE 46 yes 90.0 98.2 1.310 1.334 0.024 1 0 no 0.690 0 1
1 59 ASN QD 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 66 LEU QB 14 no 100.0 100.0 0.425 0.425 0.000 10 5 no 0.000 0 0
1 66 LEU QD 7 no 0.0 0.0 0.000 0.003 0.003 14 6 no 0.101 0 0
1 69 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 LEU QD 6 no 95.0 99.9 3.589 3.594 0.005 14 3 no 0.272 0 0
1 71 GLN QB 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 GLN QG 12 no 100.0 99.9 0.652 0.653 0.001 11 3 no 0.132 0 0
1 72 GLN QB 11 no 95.0 99.9 0.149 0.149 0.000 12 4 no 0.042 0 0
1 72 GLN QG 16 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.169 0 0
1 73 HIS QB 9 no 100.0 100.0 0.481 0.481 0.000 12 2 no 0.054 0 0
1 75 LEU QB 10 no 100.0 100.0 1.466 1.467 0.001 12 4 no 0.106 0 0
1 75 LEU QD 2 no 100.0 100.0 4.820 4.822 0.002 29 11 no 0.091 0 0
1 76 LYS QG 13 no 90.0 99.3 0.379 0.382 0.003 11 4 no 0.183 0 0
1 77 MET QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 87 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_