Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
579243 | 2met RC | 19531 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2met
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 57
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 26.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 324.882
_Stereo_assign_list.Total_e_high_states 686.806
_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 6 GLU QB 15 yes 100.0 16.6 3.162 19.030 15.868 3 1 yes 3.622 20 30
1 6 GLU QG 33 no 100.0 31.9 8.903 27.925 19.022 2 1 yes 3.759 20 20
1 7 ILE QG 6 no 100.0 99.5 3.120 3.135 0.015 5 0 no 0.134 0 0
1 8 ILE QG 57 no 100.0 100.0 0.946 0.946 0.000 1 0 no 0.000 0 0
1 10 LEU QB 27 no 100.0 100.0 0.996 0.996 0.000 2 0 no 0.000 0 0
1 10 LEU QD 18 no 100.0 52.1 19.677 37.778 18.101 3 2 yes 3.293 20 20
1 11 GLU QB 26 no 100.0 100.0 1.250 1.250 0.000 2 0 no 0.000 0 0
1 11 GLU QG 56 no 100.0 100.0 0.282 0.282 0.000 1 0 no 0.000 0 0
1 12 GLY QA 32 no 100.0 100.0 2.094 2.094 0.000 2 1 no 0.000 0 0
1 15 VAL QG 3 no 100.0 64.6 53.579 83.000 29.421 8 1 yes 4.042 20 20
1 18 MET QB 55 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.041 0 0
1 22 LEU QB 54 no 50.0 100.0 0.084 0.084 0.000 1 0 no 0.000 0 0
1 24 LEU QD 53 no 50.0 4.1 1.104 26.631 25.527 1 0 yes 6.193 10 10
1 25 VAL QG 52 no 90.0 100.0 0.383 0.383 0.000 1 0 no 0.000 0 0
1 26 ILE QG 51 no 80.0 100.0 0.582 0.582 0.000 1 0 no 0.006 0 0
1 28 LEU QB 25 no 100.0 100.0 1.588 1.588 0.000 2 0 no 0.000 0 0
1 28 LEU QD 12 no 100.0 100.0 8.955 8.955 0.000 3 0 no 0.006 0 0
1 31 VAL QG 9 no 100.0 100.0 12.472 12.472 0.000 4 0 no 0.000 0 0
1 33 ARG QB 50 no 90.0 100.0 1.741 1.741 0.000 1 0 no 0.000 0 0
2 6 GLU QB 14 yes 100.0 16.7 3.175 19.039 15.864 3 1 yes 3.622 20 30
2 6 GLU QG 31 no 100.0 31.7 8.833 27.864 19.031 2 1 yes 3.760 20 20
2 7 ILE QG 5 no 100.0 99.5 3.137 3.151 0.015 5 0 no 0.135 0 0
2 8 ILE QG 49 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.000 0 0
2 10 LEU QB 24 no 100.0 100.0 0.995 0.995 0.000 2 0 no 0.000 0 0
2 10 LEU QD 17 no 100.0 52.1 19.714 37.823 18.109 3 2 yes 3.298 20 20
2 11 GLU QB 23 no 100.0 100.0 1.240 1.240 0.000 2 0 no 0.000 0 0
2 11 GLU QG 48 no 100.0 100.0 0.286 0.286 0.000 1 0 no 0.000 0 0
2 12 GLY QA 30 no 100.0 100.0 2.108 2.108 0.000 2 1 no 0.000 0 0
2 15 VAL QG 2 no 100.0 64.6 53.387 82.667 29.280 8 1 yes 3.983 20 20
2 18 MET QB 47 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.029 0 0
2 22 LEU QB 46 no 50.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
2 24 LEU QD 45 no 50.0 2.8 0.767 27.327 26.560 1 0 yes 6.168 10 10
2 25 VAL QG 44 no 90.0 100.0 0.354 0.354 0.000 1 0 no 0.000 0 0
2 26 ILE QG 43 no 80.0 100.0 0.560 0.560 0.000 1 0 no 0.002 0 0
2 28 LEU QB 22 no 100.0 100.0 1.565 1.565 0.000 2 0 no 0.000 0 0
2 28 LEU QD 11 no 100.0 100.0 8.980 8.980 0.000 3 0 no 0.006 0 0
2 31 VAL QG 8 no 100.0 100.0 12.457 12.457 0.000 4 0 no 0.001 0 0
2 33 ARG QB 42 no 90.0 100.0 1.755 1.755 0.000 1 0 no 0.000 0 0
3 6 GLU QB 13 yes 100.0 16.9 3.211 19.027 15.816 3 1 yes 3.618 20 30
3 6 GLU QG 29 no 100.0 31.7 8.854 27.896 19.042 2 1 yes 3.762 20 20
3 7 ILE QG 4 no 100.0 99.5 3.140 3.155 0.015 5 0 no 0.136 0 0
3 8 ILE QG 41 no 100.0 100.0 0.945 0.945 0.000 1 0 no 0.000 0 0
3 10 LEU QB 21 no 100.0 100.0 0.997 0.997 0.000 2 0 no 0.000 0 0
3 10 LEU QD 16 no 100.0 52.0 19.691 37.883 18.192 3 2 yes 3.298 20 20
3 11 GLU QB 20 no 100.0 100.0 1.242 1.242 0.000 2 0 no 0.000 0 0
3 11 GLU QG 40 no 100.0 100.0 0.285 0.285 0.000 1 0 no 0.000 0 0
3 12 GLY QA 28 no 100.0 100.0 2.113 2.113 0.000 2 1 no 0.000 0 0
3 15 VAL QG 1 no 100.0 64.7 53.629 82.918 29.289 8 1 yes 3.983 20 20
3 18 MET QB 39 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0
3 22 LEU QB 38 no 60.0 100.0 0.102 0.102 0.000 1 0 no 0.000 0 0
3 24 LEU QD 37 no 50.0 3.0 0.802 26.518 25.716 1 0 yes 6.145 10 10
3 25 VAL QG 36 no 90.0 100.0 0.352 0.352 0.000 1 0 no 0.000 0 0
3 26 ILE QG 35 no 90.0 100.0 0.573 0.573 0.000 1 0 no 0.001 0 0
3 28 LEU QB 19 no 100.0 100.0 1.545 1.545 0.000 2 0 no 0.000 0 0
3 28 LEU QD 10 no 100.0 100.0 8.934 8.934 0.000 3 0 no 0.005 0 0
3 31 VAL QG 7 no 100.0 100.0 12.492 12.492 0.000 4 0 no 0.000 0 0
3 33 ARG QB 34 no 90.0 100.0 1.769 1.769 0.000 1 0 no 0.004 0 0
stop_
save_