Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
385314 | 1kz2 RC | 5290 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kz2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_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 39
_Stereo_assign_list.Total_e_low_states 1.701
_Stereo_assign_list.Total_e_high_states 83.754
_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 ARG QB 13 no 100.0 0.0 0.000 0.012 0.012 14 0 no 0.321 0 0
1 1 ARG QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLN QB 4 no 100.0 97.9 8.330 8.511 0.180 24 8 no 0.235 0 0
1 2 GLN QG 8 no 100.0 99.3 1.745 1.757 0.012 20 6 no 0.142 0 0
1 3 ILE QG 15 no 25.6 53.4 0.149 0.278 0.130 12 0 no 0.287 0 0
1 4 LYS QB 23 no 100.0 99.9 3.375 3.377 0.002 6 4 no 0.066 0 0
1 4 LYS QD 18 no 10.3 74.6 0.250 0.335 0.085 10 4 no 0.347 0 0
1 4 LYS QG 32 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 ILE QG 10 no 56.4 78.4 0.083 0.105 0.023 16 2 no 0.236 0 0
1 6 PHE QB 22 no 100.0 100.0 1.610 1.610 0.000 6 0 no 0.000 0 0
1 7 PHE QB 17 no 100.0 99.7 4.694 4.709 0.015 10 0 no 0.092 0 0
1 8 GLN QB 1 no 100.0 98.4 3.689 3.750 0.061 38 10 no 0.192 0 0
1 8 GLN QG 9 no 100.0 99.3 13.924 14.020 0.096 20 12 no 0.347 0 0
1 9 ASN QB 3 no 100.0 99.6 3.802 3.818 0.017 24 0 no 0.133 0 0
1 10 ARG QB 21 no 100.0 99.6 3.612 3.625 0.013 6 0 no 0.139 0 0
1 10 ARG QD 27 no 0.0 0.0 0.000 0.134 0.134 4 0 no 0.359 0 0
1 10 ARG QG 12 no 48.7 92.3 1.726 1.870 0.144 14 0 no 0.313 0 0
1 11 ARG QB 30 no 2.6 91.3 0.000 0.001 0.000 2 0 no 0.026 0 0
1 11 ARG QD 14 no 100.0 98.0 0.986 1.006 0.020 14 6 no 0.387 0 0
1 11 ARG QG 7 no 100.0 89.5 1.306 1.460 0.154 20 6 no 0.387 0 0
1 12 MET QB 6 no 100.0 98.0 2.022 2.062 0.041 20 4 no 0.132 0 0
1 12 MET QG 2 no 100.0 76.8 0.414 0.539 0.125 26 4 no 0.220 0 0
1 13 LYS QB 20 no 100.0 98.9 2.121 2.145 0.024 6 0 no 0.130 0 0
1 13 LYS QD 19 no 100.0 99.3 5.156 5.194 0.038 8 4 no 0.192 0 0
1 13 LYS QE 24 no 100.0 100.0 0.566 0.567 0.000 6 6 no 0.024 0 0
1 13 LYS QG 11 no 100.0 94.6 1.906 2.015 0.109 16 6 no 0.273 0 0
1 14 PHE QB 5 no 100.0 98.7 6.988 7.079 0.092 22 0 no 0.173 0 0
1 15 LYS QB 29 no 25.6 85.0 0.142 0.167 0.025 2 0 no 0.138 0 0
1 15 LYS QD 28 no 100.0 99.6 3.417 3.431 0.014 2 0 no 0.187 0 0
1 16 LYS QB 16 no 100.0 99.2 7.218 7.279 0.061 10 0 no 0.215 0 0
1 16 LYS QD 26 no 100.0 95.5 1.581 1.656 0.075 4 0 no 0.234 0 0
1 16 LYS QG 25 no 100.0 100.0 1.241 1.241 0.000 4 0 no 0.000 0 0
stop_
save_