Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528230 | 2l83 RC | 17391 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l83
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.030
_Stereo_assign_list.Total_e_high_states 6.401
_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 GLU QG 29 no 85.0 99.9 1.488 1.489 0.001 3 0 no 0.066 0 0
1 3 TRP QB 5 no 70.0 98.8 0.048 0.049 0.001 10 0 no 0.066 0 0
1 4 LYS QG 10 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.024 0 0
1 5 LEU QB 37 no 70.0 99.8 0.501 0.502 0.001 2 0 no 0.069 0 0
1 5 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QB 27 no 100.0 3.1 0.000 0.000 0.000 4 0 no 0.097 0 0
1 12 VAL QG 9 no 100.0 100.0 0.164 0.164 0.000 7 0 no 0.000 0 0
1 14 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ARG QB 16 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 18 VAL QG 15 no 100.0 99.8 0.060 0.060 0.000 6 0 no 0.019 0 0
1 21 ASP QB 22 no 25.0 98.6 0.127 0.129 0.002 5 0 no 0.082 0 0
1 24 GLY QA 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 GLY QA 1 no 100.0 98.4 0.010 0.010 0.000 29 12 no 0.128 0 0
1 30 ASP QB 6 no 100.0 97.9 0.051 0.052 0.001 8 0 no 0.057 0 0
1 32 LEU QB 3 no 100.0 100.0 0.933 0.933 0.000 13 4 no 0.031 0 0
1 32 LEU QD 8 no 95.0 100.0 0.520 0.520 0.000 7 0 no 0.000 0 0
1 33 ASP QB 14 no 95.0 99.6 0.948 0.951 0.004 6 0 no 0.085 0 0
1 35 LEU QD 21 no 0.0 0.0 0.000 0.001 0.001 5 0 no 0.077 0 0
1 37 GLY QA 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 39 HIS QB 13 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.155 0 0
1 40 PRO QB 12 no 100.0 97.3 0.135 0.138 0.004 6 0 no 0.100 0 0
1 45 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 VAL QG 20 no 10.0 99.9 0.019 0.019 0.000 5 0 no 0.017 0 0
1 48 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 HIS QB 39 no 25.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 60 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 61 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 19 no 65.0 99.3 0.094 0.095 0.001 5 0 no 0.053 0 0
1 64 GLU QB 28 no 90.0 99.9 1.030 1.030 0.001 3 0 no 0.066 0 0
1 64 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 LEU QB 4 no 60.0 98.7 0.213 0.216 0.003 12 4 no 0.093 0 0
1 68 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 GLY QA 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 75 GLY QA 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 7 no 40.0 99.9 0.030 0.030 0.000 7 0 no 0.028 0 0
1 81 PHE QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_