Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614482 | 1orl RC | 5767 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1orl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 16.7
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.019
_Stereo_assign_list.Total_e_high_states 6.468
_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 LYS QG 43 no 100.0 0.0 0.000 0.021 0.021 3 0 no 0.434 0 0
1 2 SER QB 41 no 100.0 0.0 0.000 0.033 0.033 4 0 no 0.344 0 0
1 3 CYS QB 27 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 4 CYS QB 1 yes 100.0 72.2 0.114 0.158 0.044 18 8 no 0.308 0 0
1 5 PRO QB 17 yes 100.0 87.8 0.466 0.531 0.065 8 4 no 0.380 0 0
1 5 PRO QD 2 no 100.0 0.0 0.000 0.009 0.009 14 4 no 0.263 0 0
1 6 ASN QD 42 no 100.0 0.0 0.000 0.065 0.065 4 4 no 0.380 0 0
1 9 GLY QA 22 no 100.0 0.0 0.000 0.139 0.139 6 0 no 0.386 0 0
1 10 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 10 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 11 ASN QB 16 no 100.0 0.0 0.000 0.045 0.045 8 4 no 0.244 0 0
1 11 ASN QD 25 no 100.0 0.0 0.000 0.045 0.045 6 4 no 0.244 0 0
1 12 ILE QG 40 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.212 0 0
1 14 ASN QB 10 yes 100.0 61.6 0.109 0.177 0.068 10 4 no 0.298 0 0
1 14 ASN QD 4 no 100.0 0.0 0.000 0.109 0.109 12 8 no 0.024 0 0
1 16 CYS QB 9 no 100.0 79.1 0.071 0.089 0.019 10 4 no 0.423 0 0
1 17 ARG QB 14 yes 100.0 86.9 0.138 0.159 0.021 8 0 no 0.227 0 0
1 17 ARG QD 48 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.240 0 0
1 17 ARG QG 13 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.208 0 0
1 17 ARG QH1 47 no 100.0 0.0 0.000 0.843 0.843 2 0 yes 1.133 2 11
1 20 GLY QA 46 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.064 0 0
1 21 GLY QA 39 no 100.0 0.0 0.000 0.032 0.032 4 0 no 0.249 0 0
1 22 SER QB 21 no 100.0 0.0 0.000 0.095 0.095 6 0 no 0.404 0 0
1 23 ARG QB 8 yes 100.0 46.2 0.189 0.409 0.220 10 4 no 0.442 0 0
1 23 ARG QD 38 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.224 0 0
1 23 ARG QG 7 no 100.0 99.9 0.185 0.186 0.000 10 4 no 0.442 0 0
1 24 GLU QB 37 yes 100.0 90.3 0.202 0.224 0.022 4 0 no 0.295 0 0
1 24 GLU QG 36 no 100.0 0.0 0.000 0.051 0.051 4 0 no 0.456 0 0
1 25 ARG QB 3 no 100.0 0.0 0.000 0.239 0.239 12 4 yes 0.600 0 5
1 25 ARG QD 24 no 100.0 0.0 0.000 0.086 0.086 6 4 no 0.373 0 0
1 25 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 CYS QB 15 no 100.0 0.0 0.000 0.023 0.023 8 4 no 0.164 0 0
1 28 LYS QB 6 yes 100.0 42.7 0.317 0.743 0.426 10 0 no 0.708 0 7
1 28 LYS QG 34 no 50.0 21.0 0.064 0.305 0.241 4 0 no 0.730 0 2
1 29 LEU QB 20 no 100.0 100.0 0.003 0.003 0.000 6 0 no 0.109 0 0
1 29 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 SER QB 5 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.169 0 0
1 32 CYS QB 12 no 100.0 53.4 0.094 0.177 0.083 8 0 no 0.667 0 3
1 33 LYS QE 45 no 100.0 0.0 0.000 0.089 0.089 2 0 no 0.676 0 1
1 33 LYS QG 44 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.258 0 0
1 34 ILE QG 33 no 100.0 0.0 0.000 0.200 0.200 4 0 no 0.521 0 3
1 35 ILE QG 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.163 0 0
1 38 SER QB 31 no 0.0 0.0 0.000 0.267 0.267 4 0 no 0.644 0 4
1 40 CYS QB 23 yes 100.0 93.5 0.472 0.504 0.033 6 4 no 0.234 0 0
1 41 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 TYR QB 30 no 100.0 0.0 0.000 0.107 0.107 4 0 no 0.588 0 1
1 46 LYS QD 29 no 100.0 0.0 0.000 0.095 0.095 4 0 no 0.434 0 0
1 46 LYS QE 28 no 100.0 0.0 0.000 0.100 0.100 4 0 no 0.616 0 2
stop_
save_