Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430182 | 2jnk RC | 7269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jnk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 0.050
_Stereo_assign_list.Total_e_high_states 12.615
_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 5 ASN QD 13 no 20.0 86.8 0.002 0.003 0.000 8 0 no 0.047 0 0
1 10 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASN QD 20 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.093 0 0
1 12 GLN QE 9 no 50.0 16.9 0.000 0.000 0.000 11 0 no 0.022 0 0
1 21 VAL QG 27 no 95.0 100.0 0.694 0.694 0.000 2 0 no 0.000 0 0
1 25 ASN QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 15 no 100.0 100.0 6.544 6.544 0.000 7 0 no 0.000 0 0
1 39 VAL QG 14 no 100.0 100.0 0.215 0.215 0.000 7 0 no 0.000 0 0
1 41 ILE QG 25 no 5.0 87.8 0.003 0.004 0.000 3 0 no 0.081 0 0
1 42 ASN QD 12 no 45.0 96.4 0.034 0.036 0.001 8 0 no 0.088 0 0
1 47 VAL QG 1 no 80.0 86.4 0.256 0.296 0.040 24 0 no 0.415 0 0
1 49 ASN QD 8 no 20.0 100.0 0.374 0.374 0.000 11 0 no 0.004 0 0
1 58 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 ASN QD 3 no 80.0 100.0 1.725 1.725 0.000 12 0 no 0.032 0 0
1 69 ILE QG 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 ASN QD 7 no 100.0 99.8 0.366 0.366 0.001 11 0 no 0.046 0 0
1 77 ILE QG 23 no 35.0 99.7 0.088 0.088 0.000 3 0 no 0.033 0 0
1 85 ASN QD 11 no 10.0 98.8 0.032 0.033 0.000 9 0 no 0.048 0 0
1 87 ASN QD 19 no 10.0 95.3 0.002 0.002 0.000 4 0 no 0.036 0 0
1 90 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 92 ILE QG 6 no 60.0 98.8 0.240 0.243 0.003 11 0 no 0.090 0 0
1 98 VAL QG 10 no 5.0 17.8 0.000 0.000 0.000 9 0 no 0.036 0 0
1 101 ASN QD 2 no 20.0 99.9 0.111 0.111 0.000 13 0 no 0.030 0 0
1 102 ILE QG 5 no 100.0 100.0 1.230 1.230 0.000 11 0 no 0.009 0 0
1 107 ASN QD 4 no 100.0 92.8 0.000 0.000 0.000 11 0 no 0.062 0 0
1 113 ASN QD 30 no 15.0 87.4 0.001 0.002 0.000 1 0 no 0.049 0 0
1 118 ILE QG 21 no 100.0 99.0 0.155 0.156 0.002 3 0 no 0.089 0 0
1 123 ILE QG 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 126 ILE QG 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 127 ASN QD 17 no 40.0 99.9 0.158 0.158 0.000 6 0 no 0.028 0 0
1 132 ASN QD 16 no 65.0 100.0 0.332 0.332 0.000 6 0 no 0.001 0 0
stop_
save_