Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579571 | 2mm0 RC | 19840 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mm0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 0.096
_Stereo_assign_list.Total_e_high_states 1.323
_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 1 ASN QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 2 CYS QB 27 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.047 0 0
1 3 VAL QG 5 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.079 0 0
1 5 ASN QB 6 no 100.0 0.0 0.000 0.001 0.001 16 12 no 0.079 0 0
1 5 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.044 0 0
1 6 ILE QG 3 no 100.0 96.8 0.615 0.635 0.020 16 2 no 0.182 0 0
1 7 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 7 LEU QD 1 no 100.0 0.0 0.000 0.011 0.011 38 16 no 0.122 0 0
1 8 ASN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 8 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 10 ASN QB 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QG 17 no 85.0 0.0 0.000 0.003 0.003 10 4 no 0.122 0 0
1 13 VAL QG 2 no 100.0 0.0 0.000 0.015 0.015 20 8 no 0.154 0 0
1 14 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 18 CYS QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 PRO QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 23 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLU QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 16 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.040 0 0
1 26 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QD 46 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.257 0 0
1 26 ARG QG 13 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.090 0 0
1 27 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 28 PHE QB 32 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.155 0 0
1 29 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 32 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 HIS QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 34 SER QB 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.065 0 0
1 35 TYR QB 8 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.046 0 0
1 36 LEU QB 31 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.037 0 0
1 36 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 37 ILE QG 4 no 100.0 98.2 0.612 0.623 0.011 16 4 no 0.160 0 0
1 38 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 38 LYS QD 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 43 CYS QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 LEU QD 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.095 0 0
1 47 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 47 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.029 0 0
1 49 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 50 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 51 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 52 PHE QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 56 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLU QG 14 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0
1 57 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 GLN QB 10 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.111 0 0
1 59 GLN QG 36 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 SER QB 19 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 61 GLY QA 9 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.038 0 0
1 63 ARG QB 39 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 63 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
stop_
save_